Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557217/Gau-24009.inp" -scrdir="/scratch/webmo-13362/557217/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 24010. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Wat er) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,70=2201,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------------------------- C7H7N3 benzyl azide in water Cs ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 N 1 B12 2 A11 3 D10 0 N 13 B13 1 A12 2 D11 0 N 14 B14 1 A13 2 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.50842 B2 1.40056 B3 1.39609 B4 1.39727 B5 1.39727 B6 1.40056 B7 1.08743 B8 1.08655 B9 1.08657 B10 1.08655 B11 1.08743 B12 1.49941 B13 1.23214 B14 1.14382 B15 1.09607 B16 1.09607 A1 120.47206 A2 120.54924 A3 120.01968 A4 119.81051 A5 119.05163 A6 119.55444 A7 119.84754 A8 120.09454 A9 120.13239 A10 119.89597 A11 109.16025 A12 115.23569 A13 150.50496 A14 110.69264 A15 110.69264 D1 -179.30943 D2 0.03793 D3 -0.01842 D4 -0.05657 D5 179.8413 D6 179.73432 D7 -179.7843 D8 179.75318 D9 179.82192 D10 89.62109 D11 180. D12 180. D13 -150.35318 D14 -30.40463 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 1.508423 3 6 0 1.207113 0.000000 2.218675 4 6 0 1.209038 -0.014491 3.614688 5 6 0 0.000198 -0.029959 4.315285 6 6 0 -1.208741 -0.030480 3.614688 7 6 0 -1.207008 -0.015965 2.218675 8 1 0 -2.149057 -0.013470 1.675497 9 1 0 -2.151829 -0.038424 4.154233 10 1 0 0.000249 -0.037707 5.401832 11 1 0 2.152149 -0.009961 4.154233 12 1 0 2.149047 0.014955 1.675497 13 7 0 0.009366 -1.416314 -0.492122 14 7 0 0.010229 -1.546718 -1.717341 15 7 0 0.011868 -1.794540 -2.833993 16 1 0 -0.891134 0.507198 -0.387302 17 1 0 0.884348 0.518940 -0.387302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508423 0.000000 3 C 2.525795 1.400564 0.000000 4 C 3.811556 2.428649 1.396090 0.000000 5 C 4.315389 2.807021 2.419362 1.397272 0.000000 6 C 3.811556 2.428649 2.790365 2.417832 1.397272 7 C 2.525795 1.400564 2.414174 2.790365 2.419362 8 H 2.725054 2.155584 3.399868 3.877792 3.404122 9 H 4.678621 3.410594 3.876900 3.403984 2.158062 10 H 5.401963 3.893591 3.404472 2.157682 1.086575 11 H 4.678621 3.410594 2.153968 1.086548 2.158062 12 H 2.725054 2.155584 1.087430 2.155214 3.404122 13 N 1.499406 2.451166 3.284656 4.502245 5.003321 14 N 2.311212 3.577429 4.395121 5.675861 6.220388 15 N 3.354404 4.698627 5.493490 6.796123 7.363834 16 H 1.096071 2.155259 3.383933 4.549594 4.816361 17 H 1.096071 2.155259 2.676675 4.050420 4.816361 6 7 8 9 10 6 C 0.000000 7 C 1.396090 0.000000 8 H 2.155214 1.087430 0.000000 9 H 1.086548 2.153968 2.478863 0.000000 10 H 2.157682 3.404472 4.301822 2.487558 0.000000 11 H 3.403984 3.876900 4.964324 4.304072 2.487558 12 H 3.877792 3.399868 4.298198 4.964324 4.301822 13 N 4.502245 3.284656 3.365314 5.306407 6.053043 14 N 5.675861 4.395121 4.304035 6.436212 7.277351 15 N 6.796123 5.493490 5.308230 7.523352 8.421128 16 H 4.050420 2.676675 2.471559 4.744744 5.882649 17 H 4.549594 3.383933 3.706770 5.491317 5.882649 11 12 13 14 15 11 H 0.000000 12 H 2.478863 0.000000 13 N 5.306407 3.365314 0.000000 14 N 6.436212 4.304035 1.232139 0.000000 15 N 7.523352 5.308230 2.372218 1.143822 0.000000 16 H 5.491317 3.706770 2.126449 2.607687 3.478463 17 H 4.744744 2.471559 2.126449 2.607687 3.478463 16 17 16 H 0.000000 17 H 1.775520 0.000000 Stoichiometry C7H7N3 Framework group CS[SG(C3HN3),X(C4H6)] Deg. of freedom 26 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457331 1.232319 0.000000 2 6 0 -0.473001 -0.276023 0.000000 3 6 0 -0.472397 -0.986319 1.207087 4 6 0 -0.472397 -2.382408 1.208916 5 6 0 -0.472202 -3.083044 -0.000000 6 6 0 -0.472397 -2.382408 -1.208916 7 6 0 -0.472397 -0.986319 -1.207087 8 1 0 -0.475479 -0.443080 -2.149099 9 1 0 -0.476295 -2.921941 -2.152036 10 1 0 -0.475741 -4.169613 -0.000000 11 1 0 -0.476295 -2.921941 2.152036 12 1 0 -0.475479 -0.443080 2.149099 13 7 0 0.964050 1.709701 -0.000000 14 7 0 1.107178 2.933499 0.000000 15 7 0 1.366592 4.047516 0.000000 16 1 0 -0.966360 1.624930 -0.887760 17 1 0 -0.966360 1.624930 0.887760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5103648 0.6306063 0.5809453 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 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 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 **** 14 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 **** 15 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 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 104 symmetry adapted cartesian basis functions of A' symmetry. There are 60 symmetry adapted cartesian basis functions of A" symmetry. There are 104 symmetry adapted basis functions of A' symmetry. There are 60 symmetry adapted basis functions of A" symmetry. 164 basis functions, 308 primitive gaussians, 164 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 450.5971207357 Hartrees. NAtoms= 17 NActive= 17 NUniq= 12 SFac= 2.01D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 17. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.457331 1.232319 0.000000 2 C 2 1.9255 1.100 -0.473001 -0.276023 0.000000 3 C 3 1.9255 1.100 -0.472397 -0.986319 1.207087 4 C 4 1.9255 1.100 -0.472397 -2.382408 1.208916 5 C 5 1.9255 1.100 -0.472202 -3.083044 -0.000000 6 C 6 1.9255 1.100 -0.472397 -2.382408 -1.208916 7 C 7 1.9255 1.100 -0.472397 -0.986319 -1.207087 8 H 8 1.4430 1.100 -0.475479 -0.443080 -2.149099 9 H 9 1.4430 1.100 -0.476295 -2.921941 -2.152036 10 H 10 1.4430 1.100 -0.475741 -4.169613 -0.000000 11 H 11 1.4430 1.100 -0.476295 -2.921941 2.152036 12 H 12 1.4430 1.100 -0.475479 -0.443080 2.149099 13 N 13 1.8300 1.100 0.964050 1.709701 -0.000000 14 N 14 1.8300 1.100 1.107178 2.933499 0.000000 15 N 15 1.8300 1.100 1.366592 4.047516 0.000000 16 H 16 1.4430 1.100 -0.966360 1.624930 -0.887760 17 H 17 1.4430 1.100 -0.966360 1.624930 0.887760 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 4.73D-04 NBF= 104 60 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 104 60 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. 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. Inv3: Mode=1 IEnd= 7272747. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 971. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1193 323. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1195 313. Error on total polarization charges = 0.00740 SCF Done: E(RB3LYP) = -435.149560582 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.51512 -14.40792 -14.38423 -10.24034 -10.20322 Alpha occ. eigenvalues -- -10.19476 -10.19475 -10.19434 -10.19376 -10.19354 Alpha occ. eigenvalues -- -1.14038 -0.98113 -0.86086 -0.78655 -0.74801 Alpha occ. eigenvalues -- -0.70834 -0.60939 -0.59563 -0.54446 -0.52366 Alpha occ. eigenvalues -- -0.51560 -0.50062 -0.46535 -0.46119 -0.45211 Alpha occ. eigenvalues -- -0.42358 -0.41291 -0.40686 -0.36730 -0.34862 Alpha occ. eigenvalues -- -0.34438 -0.30728 -0.25974 -0.25400 -0.25250 Alpha virt. eigenvalues -- -0.03392 -0.00858 -0.00818 0.01388 0.09274 Alpha virt. eigenvalues -- 0.11854 0.13606 0.14510 0.16786 0.17624 Alpha virt. eigenvalues -- 0.18802 0.19125 0.19567 0.23549 0.25601 Alpha virt. eigenvalues -- 0.30385 0.31740 0.33386 0.33946 0.44995 Alpha virt. eigenvalues -- 0.45787 0.49403 0.51258 0.52256 0.54598 Alpha virt. eigenvalues -- 0.54808 0.55216 0.57444 0.58972 0.59166 Alpha virt. eigenvalues -- 0.60114 0.60784 0.61545 0.62437 0.62920 Alpha virt. eigenvalues -- 0.65519 0.65538 0.66053 0.71332 0.73209 Alpha virt. eigenvalues -- 0.73668 0.75478 0.81302 0.81444 0.82696 Alpha virt. eigenvalues -- 0.83993 0.84037 0.86617 0.87627 0.90565 Alpha virt. eigenvalues -- 0.90613 0.91217 0.93760 0.94951 0.95080 Alpha virt. eigenvalues -- 1.00370 1.01436 1.05743 1.10962 1.11697 Alpha virt. eigenvalues -- 1.15747 1.17331 1.25083 1.25380 1.31498 Alpha virt. eigenvalues -- 1.38854 1.39540 1.40897 1.42825 1.43121 Alpha virt. eigenvalues -- 1.46625 1.46635 1.47792 1.48865 1.49499 Alpha virt. eigenvalues -- 1.50794 1.57587 1.63918 1.72968 1.79403 Alpha virt. eigenvalues -- 1.79726 1.82410 1.84247 1.89379 1.89959 Alpha virt. eigenvalues -- 1.91970 1.96893 1.97252 2.02537 2.04323 Alpha virt. eigenvalues -- 2.06069 2.06455 2.07423 2.13574 2.13830 Alpha virt. eigenvalues -- 2.15519 2.20519 2.24442 2.27504 2.30267 Alpha virt. eigenvalues -- 2.31486 2.36656 2.39309 2.45064 2.55939 Alpha virt. eigenvalues -- 2.56832 2.60288 2.65298 2.70612 2.72103 Alpha virt. eigenvalues -- 2.73191 2.75978 2.75985 2.86062 2.90018 Alpha virt. eigenvalues -- 3.04921 3.05702 3.10448 3.40363 3.52178 Alpha virt. eigenvalues -- 3.72123 4.08624 4.10988 4.13457 4.16573 Alpha virt. eigenvalues -- 4.32289 4.32375 4.41928 4.70103 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.51512 -14.40792 -14.38423 -10.24034 -10.20322 1 1 C 1S 0.00000 0.00000 -0.00002 0.99307 -0.00345 2 2S 0.00008 0.00002 0.00003 0.04999 -0.00010 3 2PX -0.00003 0.00005 0.00026 0.00058 0.00002 4 2PY -0.00001 0.00004 0.00007 0.00006 0.00018 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00012 0.00050 0.00050 -0.01956 0.00234 7 3PX -0.00032 0.00012 -0.00002 -0.00111 -0.00117 8 3PY -0.00036 -0.00028 -0.00011 0.00152 -0.00148 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00008 0.00001 0.00010 -0.00887 -0.00012 11 4YY -0.00002 -0.00001 0.00001 -0.00896 -0.00037 12 4ZZ -0.00002 0.00001 -0.00003 -0.00876 0.00006 13 4XY -0.00006 0.00000 0.00006 0.00000 0.00003 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00001 -0.00000 0.00002 0.00331 0.99196 17 2S 0.00004 -0.00001 0.00013 0.00003 0.05000 18 2PX -0.00001 -0.00001 0.00003 0.00005 0.00015 19 2PY 0.00001 0.00001 0.00001 -0.00017 0.00022 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S -0.00038 -0.00006 -0.00064 0.00393 -0.02082 22 3PX 0.00006 0.00002 -0.00018 0.00001 -0.00052 23 3PY -0.00018 -0.00038 -0.00023 0.00324 0.00136 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX 0.00001 0.00000 0.00003 -0.00011 -0.00923 26 4YY 0.00000 -0.00001 -0.00001 -0.00033 -0.00907 27 4ZZ 0.00001 -0.00000 0.00004 -0.00012 -0.00886 28 4XY -0.00000 0.00001 -0.00004 0.00002 -0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 0.00000 -0.00000 -0.00003 0.03065 32 2S -0.00000 0.00001 -0.00002 -0.00009 0.00094 33 2PX 0.00000 -0.00000 0.00001 -0.00004 0.00001 34 2PY 0.00000 -0.00000 0.00002 -0.00014 -0.00016 35 2PZ 0.00000 -0.00000 -0.00000 0.00000 0.00033 36 3S -0.00000 -0.00019 0.00025 -0.00078 0.00701 37 3PX -0.00002 -0.00000 0.00002 0.00016 0.00019 38 3PY 0.00006 0.00009 -0.00010 0.00133 0.00074 39 3PZ -0.00002 0.00013 -0.00006 -0.00028 -0.00343 40 4XX 0.00000 0.00000 0.00001 -0.00008 -0.00049 41 4YY 0.00000 -0.00000 0.00003 -0.00009 -0.00059 42 4ZZ 0.00000 -0.00000 -0.00001 0.00011 -0.00069 43 4XY 0.00000 -0.00000 0.00001 0.00002 0.00002 44 4XZ 0.00000 0.00000 -0.00001 -0.00000 -0.00004 45 4YZ -0.00000 -0.00000 0.00000 -0.00000 0.00013 46 4 C 1S 0.00000 -0.00000 0.00000 -0.00005 0.00089 47 2S 0.00000 -0.00000 0.00003 -0.00021 0.00011 48 2PX 0.00000 0.00000 -0.00001 0.00002 -0.00000 49 2PY 0.00000 0.00000 -0.00000 -0.00001 -0.00002 50 2PZ -0.00000 -0.00000 -0.00000 0.00001 -0.00001 51 3S 0.00003 0.00013 -0.00027 0.00216 -0.00258 52 3PX 0.00000 -0.00000 0.00001 -0.00011 -0.00005 53 3PY 0.00002 0.00004 -0.00012 0.00115 -0.00052 54 3PZ 0.00002 -0.00004 0.00012 -0.00063 0.00190 55 4XX 0.00000 0.00000 0.00001 -0.00009 0.00002 56 4YY -0.00000 0.00000 -0.00001 0.00005 0.00007 57 4ZZ -0.00000 0.00000 0.00000 -0.00002 0.00002 58 4XY 0.00000 -0.00000 0.00000 -0.00001 -0.00000 59 4XZ 0.00000 0.00000 -0.00000 0.00001 -0.00000 60 4YZ 0.00000 -0.00000 0.00000 -0.00001 -0.00002 61 5 C 1S 0.00000 0.00000 -0.00000 0.00001 -0.00037 62 2S 0.00000 0.00001 -0.00001 0.00003 -0.00023 63 2PX 0.00000 0.00000 -0.00000 -0.00000 -0.00001 64 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00002 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00003 -0.00008 0.00019 -0.00089 0.00339 67 3PX -0.00000 0.00000 -0.00000 0.00006 0.00005 68 3PY -0.00000 -0.00006 0.00014 -0.00089 0.00182 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00000 0.00000 -0.00000 -0.00001 -0.00008 71 4YY 0.00000 0.00000 -0.00000 -0.00001 -0.00001 72 4ZZ 0.00000 -0.00000 0.00000 0.00000 0.00001 73 4XY -0.00000 0.00000 -0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00000 0.00000 -0.00005 0.00089 77 2S 0.00000 -0.00000 0.00003 -0.00021 0.00011 78 2PX 0.00000 0.00000 -0.00001 0.00002 -0.00000 79 2PY 0.00000 0.00000 -0.00000 -0.00001 -0.00002 80 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 81 3S 0.00003 0.00013 -0.00027 0.00216 -0.00258 82 3PX 0.00000 -0.00000 0.00001 -0.00011 -0.00005 83 3PY 0.00002 0.00004 -0.00012 0.00115 -0.00052 84 3PZ -0.00002 0.00004 -0.00012 0.00063 -0.00190 85 4XX 0.00000 0.00000 0.00001 -0.00009 0.00002 86 4YY -0.00000 0.00000 -0.00001 0.00005 0.00007 87 4ZZ -0.00000 0.00000 0.00000 -0.00002 0.00002 88 4XY 0.00000 -0.00000 0.00000 -0.00001 -0.00000 89 4XZ -0.00000 -0.00000 0.00000 -0.00001 0.00000 90 4YZ -0.00000 0.00000 -0.00000 0.00001 0.00002 91 7 C 1S 0.00000 0.00000 -0.00000 -0.00003 0.03065 92 2S -0.00000 0.00001 -0.00002 -0.00009 0.00094 93 2PX 0.00000 -0.00000 0.00001 -0.00004 0.00001 94 2PY 0.00000 -0.00000 0.00002 -0.00014 -0.00016 95 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.00033 96 3S -0.00000 -0.00019 0.00025 -0.00078 0.00701 97 3PX -0.00002 -0.00000 0.00002 0.00016 0.00019 98 3PY 0.00006 0.00009 -0.00010 0.00133 0.00074 99 3PZ 0.00002 -0.00013 0.00006 0.00028 0.00343 100 4XX 0.00000 0.00000 0.00001 -0.00008 -0.00049 101 4YY 0.00000 -0.00000 0.00003 -0.00009 -0.00059 102 4ZZ 0.00000 -0.00000 -0.00001 0.00011 -0.00069 103 4XY 0.00000 -0.00000 0.00001 0.00002 0.00002 104 4XZ -0.00000 -0.00000 0.00001 0.00000 0.00004 105 4YZ 0.00000 0.00000 -0.00000 0.00000 -0.00013 106 8 H 1S -0.00000 -0.00001 0.00001 -0.00010 -0.00007 107 2S 0.00001 -0.00006 0.00000 -0.00005 0.00036 108 9 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00009 109 2S -0.00001 0.00001 -0.00004 0.00033 -0.00041 110 10 H 1S -0.00000 -0.00000 0.00001 -0.00006 0.00003 111 2S -0.00000 -0.00002 0.00003 -0.00020 0.00044 112 11 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00009 113 2S -0.00001 0.00001 -0.00004 0.00033 -0.00041 114 12 H 1S -0.00000 -0.00001 0.00001 -0.00010 -0.00007 115 2S 0.00001 -0.00006 0.00000 -0.00005 0.00036 116 13 N 1S 0.00201 0.00003 0.99281 -0.00016 -0.00001 117 2S 0.00025 0.00039 0.03481 -0.00022 0.00003 118 2PX 0.00004 0.00002 -0.00071 0.00015 0.00007 119 2PY 0.00009 0.00063 0.00209 -0.00003 0.00008 120 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 3S -0.00045 -0.00225 0.00344 0.00297 -0.00420 122 3PX -0.00040 0.00021 0.00053 -0.00149 -0.00115 123 3PY -0.00050 -0.00038 -0.00009 -0.00139 -0.00438 124 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4XX 0.00013 -0.00000 -0.00819 -0.00068 0.00008 126 4YY -0.00030 0.00086 -0.00722 -0.00032 -0.00040 127 4ZZ 0.00004 0.00004 -0.00812 -0.00013 -0.00005 128 4XY -0.00004 0.00003 0.00008 -0.00012 0.00007 129 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 14 N 1S 0.99266 -0.00545 -0.00208 -0.00004 -0.00004 132 2S 0.03485 -0.00000 0.00024 -0.00020 -0.00020 133 2PX 0.00021 -0.00013 -0.00002 0.00006 0.00002 134 2PY 0.00008 -0.00041 -0.00010 0.00005 0.00005 135 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 3S 0.00526 -0.00286 -0.00085 0.00074 0.00317 137 3PX 0.00004 -0.00087 -0.00013 -0.00043 -0.00077 138 3PY 0.00024 -0.00372 0.00045 -0.00146 -0.00554 139 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4XX -0.00841 0.00014 0.00009 0.00000 -0.00013 141 4YY -0.00765 -0.00241 -0.00159 0.00008 0.00023 142 4ZZ -0.00847 0.00025 0.00016 -0.00018 -0.00017 143 4XY 0.00017 -0.00064 -0.00038 0.00001 0.00005 144 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 145 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 15 N 1S 0.00529 0.99285 0.00010 0.00000 -0.00001 147 2S 0.00048 0.03490 0.00044 -0.00002 -0.00007 148 2PX -0.00001 -0.00072 -0.00015 -0.00000 0.00001 149 2PY -0.00003 -0.00306 -0.00058 -0.00000 -0.00001 150 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 3S -0.00163 0.00729 -0.00011 0.00088 0.00329 152 3PX 0.00017 -0.00041 0.00002 0.00000 -0.00042 153 3PY 0.00066 -0.00171 -0.00014 -0.00033 -0.00113 154 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4XX 0.00013 -0.00817 0.00001 -0.00000 0.00002 156 4YY -0.00027 -0.00660 0.00047 0.00000 -0.00007 157 4ZZ 0.00015 -0.00825 -0.00002 0.00003 0.00001 158 4XY -0.00011 0.00047 0.00015 -0.00003 0.00001 159 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 160 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 16 H 1S 0.00005 -0.00001 -0.00004 0.00011 -0.00009 162 2S -0.00008 0.00002 -0.00007 0.00272 -0.00017 163 17 H 1S 0.00005 -0.00001 -0.00004 0.00011 -0.00009 164 2S -0.00008 0.00002 -0.00007 0.00272 -0.00017 6 7 8 9 10 O O O O O Eigenvalues -- -10.19476 -10.19475 -10.19434 -10.19376 -10.19354 1 1 C 1S 0.00013 0.00000 -0.00007 0.00000 -0.00003 2 2S -0.00028 0.00000 -0.00001 0.00000 -0.00006 3 2PX 0.00001 0.00000 0.00000 0.00000 -0.00001 4 2PY -0.00002 0.00000 0.00000 0.00000 0.00007 5 2PZ 0.00000 -0.00001 0.00000 -0.00002 0.00000 6 3S 0.00262 0.00000 0.00003 0.00000 -0.00112 7 3PX 0.00023 0.00000 0.00001 0.00000 0.00012 8 3PY -0.00111 0.00000 -0.00001 0.00000 0.00036 9 3PZ 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0.53083 111 2S 0.31888 112 11 H 1S 0.53077 113 2S 0.31845 114 12 H 1S 0.53057 115 2S 0.31994 116 13 N 1S 1.99227 117 2S 0.80795 118 2PX 0.81733 119 2PY 0.70178 120 2PZ 0.88360 121 3S 1.00054 122 3PX 0.40337 123 3PY 0.24283 124 3PZ 0.54640 125 4XX -0.00089 126 4YY 0.00638 127 4ZZ -0.02095 128 4XY 0.01102 129 4XZ 0.00287 130 4YZ 0.01204 131 14 N 1S 1.99198 132 2S 0.83797 133 2PX 0.79284 134 2PY 0.88439 135 2PZ 0.79118 136 3S 0.46740 137 3PX 0.38963 138 3PY -0.09152 139 3PZ 0.41726 140 4XX -0.01426 141 4YY 0.02649 142 4ZZ -0.02063 143 4XY 0.03098 144 4XZ 0.00156 145 4YZ 0.04728 146 15 N 1S 1.99286 147 2S 0.86506 148 2PX 0.64250 149 2PY 0.82312 150 2PZ 0.79630 151 3S 1.05700 152 3PX 0.35721 153 3PY 0.29920 154 3PZ 0.45955 155 4XX -0.01295 156 4YY -0.00004 157 4ZZ -0.01679 158 4XY 0.01814 159 4XZ 0.00089 160 4YZ 0.01637 161 16 H 1S 0.52824 162 2S 0.28485 163 17 H 1S 0.52824 164 2S 0.28485 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092473 0.360058 -0.054779 0.006385 0.000329 0.006385 2 C 0.360058 4.684220 0.541064 -0.022922 -0.033754 -0.022922 3 C -0.054779 0.541064 4.966173 0.523263 -0.037478 -0.045818 4 C 0.006385 -0.022922 0.523263 4.886281 0.545117 -0.028264 5 C 0.000329 -0.033754 -0.037478 0.545117 4.869907 0.545117 6 C 0.006385 -0.022922 -0.045818 -0.028264 0.545117 4.886281 7 C -0.054779 0.541064 -0.043447 -0.045818 -0.037478 0.523263 8 H -0.008819 -0.044042 0.005659 0.000293 0.004640 -0.042851 9 H -0.000177 0.003673 0.000782 0.004375 -0.041558 0.360765 10 H 0.000006 0.000625 0.004586 -0.041752 0.362652 -0.041752 11 H -0.000177 0.003673 -0.038461 0.360765 -0.041558 0.004375 12 H -0.008819 -0.044042 0.359748 -0.042851 0.004640 0.000293 13 N 0.206934 -0.057539 0.001472 -0.000079 0.000018 -0.000079 14 N -0.038932 0.002713 0.000082 0.000003 -0.000000 0.000003 15 N -0.000376 -0.000189 -0.000003 -0.000000 -0.000000 -0.000000 16 H 0.355284 -0.026209 0.004887 -0.000178 0.000008 0.000042 17 H 0.355284 -0.026209 -0.006901 0.000042 0.000008 -0.000178 7 8 9 10 11 12 1 C -0.054779 -0.008819 -0.000177 0.000006 -0.000177 -0.008819 2 C 0.541064 -0.044042 0.003673 0.000625 0.003673 -0.044042 3 C -0.043447 0.005659 0.000782 0.004586 -0.038461 0.359748 4 C -0.045818 0.000293 0.004375 -0.041752 0.360765 -0.042851 5 C -0.037478 0.004640 -0.041558 0.362652 -0.041558 0.004640 6 C 0.523263 -0.042851 0.360765 -0.041752 0.004375 0.000293 7 C 4.966173 0.359748 -0.038461 0.004586 0.000782 0.005659 8 H 0.359748 0.575965 -0.005152 -0.000164 0.000016 -0.000161 9 H -0.038461 -0.005152 0.570310 -0.005173 -0.000172 0.000016 10 H 0.004586 -0.000164 -0.005173 0.571431 -0.005173 -0.000164 11 H 0.000782 0.000016 -0.000172 -0.005173 0.570310 -0.005152 12 H 0.005659 -0.000161 0.000016 -0.000164 -0.005152 0.575965 13 N 0.001472 0.000596 -0.000000 0.000000 -0.000000 0.000596 14 N 0.000082 -0.000055 -0.000000 0.000000 -0.000000 -0.000055 15 N -0.000003 -0.000000 0.000000 -0.000000 0.000000 -0.000000 16 H -0.006901 0.004747 -0.000005 -0.000000 0.000003 0.000090 17 H 0.004887 0.000090 0.000003 -0.000000 -0.000005 0.004747 13 14 15 16 17 1 C 0.206934 -0.038932 -0.000376 0.355284 0.355284 2 C -0.057539 0.002713 -0.000189 -0.026209 -0.026209 3 C 0.001472 0.000082 -0.000003 0.004887 -0.006901 4 C -0.000079 0.000003 -0.000000 -0.000178 0.000042 5 C 0.000018 -0.000000 -0.000000 0.000008 0.000008 6 C -0.000079 0.000003 -0.000000 0.000042 -0.000178 7 C 0.001472 0.000082 -0.000003 -0.006901 0.004887 8 H 0.000596 -0.000055 -0.000000 0.004747 0.000090 9 H -0.000000 -0.000000 0.000000 -0.000005 0.000003 10 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 H -0.000000 -0.000000 0.000000 0.000003 -0.000005 12 H 0.000596 -0.000055 -0.000000 0.000090 0.004747 13 N 7.151439 0.299547 -0.116147 -0.040841 -0.040841 14 N 0.299547 5.689514 0.610750 -0.005553 -0.005553 15 N -0.116147 0.610750 6.800726 0.001834 0.001834 16 H -0.040841 -0.005553 0.001834 0.563396 -0.037514 17 H -0.040841 -0.005553 0.001834 -0.037514 0.563396 Mulliken charges: 1 1 C -0.216281 2 C 0.140739 3 C -0.180828 4 C -0.144659 5 C -0.140608 6 C -0.144659 7 C -0.180828 8 H 0.149489 9 H 0.150776 10 H 0.150294 11 H 0.150776 12 H 0.149489 13 N -0.406548 14 N 0.447454 15 N -0.298425 16 H 0.186910 17 H 0.186910 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.157538 2 C 0.140739 3 C -0.031339 4 C 0.006117 5 C 0.009686 6 C 0.006117 7 C -0.031339 13 N -0.406548 14 N 0.447454 15 N -0.298425 Electronic spatial extent (au): = 1835.0224 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3825 Y= -1.9903 Z= -0.0000 Tot= 3.1044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.8135 YY= -61.6369 ZZ= -51.4574 XY= -5.5214 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5109 YY= -3.3343 ZZ= 6.8452 XY= -5.5214 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0935 YYY= -71.8399 ZZZ= -0.0000 XYY= -23.5859 XXY= 4.6449 XXZ= -0.0000 XZZ= -1.8109 YZZ= -2.6045 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -254.8962 YYYY= -2068.8191 ZZZZ= -286.6197 XXXY= -252.9481 XXXZ= 0.0000 YYYX= -329.3430 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -394.8269 XXZZ= -97.7354 YYZZ= -340.3946 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -77.0098 N-N= 4.505971207357D+02 E-N=-1.910918345752D+03 KE= 4.309478512303D+02 Symmetry A' KE= 3.419082071929D+02 Symmetry A" KE= 8.903964403745D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.515121 21.957456 2 O -14.407923 21.964485 3 O -14.384225 21.962591 4 O -10.240343 15.886043 5 O -10.203216 15.881701 6 O -10.194758 15.876531 7 O -10.194751 15.877125 8 O -10.194341 15.876808 9 O -10.193761 15.882763 10 O -10.193536 15.889798 11 O -1.140380 2.394140 12 O -0.981127 2.265124 13 O -0.860863 1.495401 14 O -0.786550 1.580900 15 O -0.748010 1.599183 16 O -0.708340 1.684334 17 O -0.609395 1.430681 18 O -0.595629 1.561060 19 O -0.544464 1.612212 20 O -0.523656 1.290627 21 O -0.515601 1.531639 22 O -0.500619 1.417196 23 O -0.465352 1.349393 24 O -0.461194 1.644337 25 O -0.452112 1.820985 26 O -0.423579 1.228650 27 O -0.412909 1.394653 28 O -0.406856 1.327703 29 O -0.367299 0.980498 30 O -0.348618 1.500905 31 O -0.344380 1.396570 32 O -0.307283 1.839096 33 O -0.259740 1.480557 34 O -0.253996 1.177222 35 O -0.252496 1.415557 36 V -0.033923 2.145384 37 V -0.008580 1.427117 38 V -0.008176 1.521095 39 V 0.013876 2.166100 40 V 0.092744 0.960425 41 V 0.118544 1.239591 42 V 0.136057 0.993726 43 V 0.145105 1.555051 44 V 0.167864 1.232914 45 V 0.176238 1.101559 46 V 0.188024 2.015156 47 V 0.191245 1.301074 48 V 0.195670 1.217181 49 V 0.235488 2.355427 50 V 0.256010 2.264408 51 V 0.303846 1.497498 52 V 0.317398 1.549080 53 V 0.333865 1.851765 54 V 0.339464 1.684640 55 V 0.449948 1.629289 56 V 0.457868 1.514209 57 V 0.494027 2.199681 58 V 0.512580 2.032667 59 V 0.522560 1.887119 60 V 0.545977 2.069165 61 V 0.548082 2.566463 62 V 0.552158 2.054583 63 V 0.574438 2.072092 64 V 0.589718 2.139221 65 V 0.591663 2.036466 66 V 0.601140 2.350825 67 V 0.607839 2.086572 68 V 0.615453 2.198835 69 V 0.624372 2.143873 70 V 0.629203 2.219251 71 V 0.655194 2.255189 72 V 0.655381 2.465678 73 V 0.660534 2.323625 74 V 0.713319 2.484325 75 V 0.732086 2.343132 76 V 0.736679 2.472759 77 V 0.754781 2.555979 78 V 0.813018 2.656997 79 V 0.814439 2.414601 80 V 0.826956 2.853031 81 V 0.839927 2.801221 82 V 0.840374 2.731081 83 V 0.866171 2.500341 84 V 0.876269 2.602150 85 V 0.905648 2.223857 86 V 0.906129 2.523249 87 V 0.912167 2.711823 88 V 0.937596 2.648812 89 V 0.949508 2.537473 90 V 0.950799 2.714518 91 V 1.003697 2.656155 92 V 1.014364 2.608709 93 V 1.057432 3.233797 94 V 1.109620 2.240451 95 V 1.116966 2.359792 96 V 1.157469 2.320748 97 V 1.173306 2.402450 98 V 1.250831 2.507372 99 V 1.253802 2.399732 100 V 1.314977 2.510741 101 V 1.388543 2.541749 102 V 1.395402 2.810766 103 V 1.408968 2.616877 104 V 1.428255 2.528462 105 V 1.431211 2.658208 106 V 1.466251 2.614020 107 V 1.466346 2.683336 108 V 1.477925 2.658141 109 V 1.488653 2.673416 110 V 1.494986 2.843077 111 V 1.507938 2.690764 112 V 1.575869 2.703794 113 V 1.639176 2.919724 114 V 1.729680 2.895179 115 V 1.794030 3.070587 116 V 1.797261 3.201621 117 V 1.824100 3.294277 118 V 1.842473 3.146101 119 V 1.893785 3.147388 120 V 1.899588 3.081147 121 V 1.919699 3.366525 122 V 1.968927 3.479869 123 V 1.972523 3.194264 124 V 2.025370 3.546315 125 V 2.043228 3.543566 126 V 2.060694 3.392134 127 V 2.064554 3.566593 128 V 2.074232 3.467331 129 V 2.135743 3.463763 130 V 2.138295 3.402688 131 V 2.155194 3.601542 132 V 2.205186 3.486466 133 V 2.244422 3.517031 134 V 2.275043 3.635563 135 V 2.302674 3.562808 136 V 2.314855 3.639955 137 V 2.366556 3.730918 138 V 2.393090 3.839112 139 V 2.450637 4.105296 140 V 2.559393 4.214789 141 V 2.568323 4.004946 142 V 2.602875 4.135049 143 V 2.652980 3.938752 144 V 2.706122 4.631324 145 V 2.721027 4.456010 146 V 2.731909 4.523159 147 V 2.759782 4.669701 148 V 2.759849 4.543233 149 V 2.860615 4.563578 150 V 2.900184 4.401654 151 V 3.049207 4.944234 152 V 3.057023 4.877124 153 V 3.104481 6.792509 154 V 3.403628 5.248040 155 V 3.521783 8.830581 156 V 3.721234 9.666221 157 V 4.086240 10.202664 158 V 4.109878 10.194911 159 V 4.134566 10.216763 160 V 4.165728 10.053520 161 V 4.322887 10.315354 162 V 4.323750 10.140765 163 V 4.419279 10.208015 164 V 4.701027 10.442738 Total kinetic energy from orbitals= 4.309478512303D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/557217/Gau-24010.EIn" output file "/scratch/webmo-13362/557217/Gau-24010.EOu" message file "/scratch/webmo-13362/557217/Gau-24010.EMs" fchk file "/scratch/webmo-13362/557217/Gau-24010.EFC" mat. el file "/scratch/webmo-13362/557217/Gau-24010.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/557217/Gau-24010.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 54 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 54 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 54 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 138 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 138 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 138 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 162 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 17 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 34 to matrix element file. Write BOND TYPES from file 0 offset 0 length 34 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 17 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 17 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 17 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 17 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 17 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 68 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 17 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 17 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 17 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 17 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 17 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 17 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 17 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 17 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 51 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 51 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 13530 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 13530 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 13530 length 13530 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 13530 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 26896 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 40590 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 164 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 26896 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 13530 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 13530 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 13530 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 13530 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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: C7H7N3 benzyl azide in water Cs NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.24030 2 C 1 s Val( 2s) 1.04712 -0.19027 3 C 1 s Ryd( 3s) 0.00201 1.31899 4 C 1 s Ryd( 4s) 0.00004 4.30246 5 C 1 px Val( 2p) 0.89387 -0.07548 6 C 1 px Ryd( 3p) 0.00192 0.58884 7 C 1 py Val( 2p) 1.06743 -0.07714 8 C 1 py Ryd( 3p) 0.00144 0.64139 9 C 1 pz Val( 2p) 1.26734 -0.11216 10 C 1 pz Ryd( 3p) 0.00417 0.84233 11 C 1 dxy Ryd( 3d) 0.00109 1.99754 12 C 1 dxz Ryd( 3d) 0.00161 2.07358 13 C 1 dyz Ryd( 3d) 0.00078 2.06748 14 C 1 dx2y2 Ryd( 3d) 0.00117 2.25735 15 C 1 dz2 Ryd( 3d) 0.00107 2.11971 16 C 2 s Cor( 1s) 2.00000 -10.20317 17 C 2 s Val( 2s) 0.88902 -0.07141 18 C 2 s Ryd( 3s) 0.00054 1.09747 19 C 2 s Ryd( 4s) 0.00007 4.33233 20 C 2 px Val( 2p) 1.01777 -0.10270 21 C 2 px Ryd( 3p) 0.00285 0.72029 22 C 2 py Val( 2p) 1.05111 -0.01971 23 C 2 py Ryd( 3p) 0.00467 1.20110 24 C 2 pz Val( 2p) 1.09162 -0.00895 25 C 2 pz Ryd( 3p) 0.00381 0.91773 26 C 2 dxy Ryd( 3d) 0.00032 1.92188 27 C 2 dxz Ryd( 3d) 0.00059 1.93764 28 C 2 dyz Ryd( 3d) 0.00085 2.45940 29 C 2 dx2y2 Ryd( 3d) 0.00065 2.28506 30 C 2 dz2 Ryd( 3d) 0.00071 2.41983 31 C 3 s Cor( 1s) 2.00000 -10.19464 32 C 3 s Val( 2s) 0.96227 -0.08840 33 C 3 s Ryd( 3s) 0.00053 1.21003 34 C 3 s Ryd( 4s) 0.00006 4.07369 35 C 3 px Val( 2p) 0.98954 -0.10572 36 C 3 px Ryd( 3p) 0.00058 0.62476 37 C 3 py Val( 2p) 1.09812 -0.01049 38 C 3 py Ryd( 3p) 0.00391 0.86107 39 C 3 pz Val( 2p) 1.16234 -0.03220 40 C 3 pz Ryd( 3p) 0.00467 1.01150 41 C 3 dxy Ryd( 3d) 0.00049 1.90326 42 C 3 dxz Ryd( 3d) 0.00037 1.84952 43 C 3 dyz Ryd( 3d) 0.00102 2.35765 44 C 3 dx2y2 Ryd( 3d) 0.00067 2.33220 45 C 3 dz2 Ryd( 3d) 0.00090 2.32500 46 C 4 s Cor( 1s) 2.00000 -10.19382 47 C 4 s Val( 2s) 0.97043 -0.09568 48 C 4 s Ryd( 3s) 0.00050 1.29943 49 C 4 s Ryd( 4s) 0.00005 3.96474 50 C 4 px Val( 2p) 0.99385 -0.10457 51 C 4 px Ryd( 3p) 0.00064 0.61897 52 C 4 py Val( 2p) 1.09103 -0.00631 53 C 4 py Ryd( 3p) 0.00444 0.80204 54 C 4 pz Val( 2p) 1.16798 -0.03227 55 C 4 pz Ryd( 3p) 0.00499 1.02396 56 C 4 dxy Ryd( 3d) 0.00048 1.90945 57 C 4 dxz Ryd( 3d) 0.00039 1.83183 58 C 4 dyz Ryd( 3d) 0.00099 2.35994 59 C 4 dx2y2 Ryd( 3d) 0.00067 2.32635 60 C 4 dz2 Ryd( 3d) 0.00092 2.29668 61 C 5 s Cor( 1s) 2.00000 -10.19411 62 C 5 s Val( 2s) 0.97316 -0.09745 63 C 5 s Ryd( 3s) 0.00045 1.27926 64 C 5 s Ryd( 4s) 0.00005 3.98175 65 C 5 px Val( 2p) 0.99017 -0.10461 66 C 5 px Ryd( 3p) 0.00067 0.61960 67 C 5 py Val( 2p) 1.20258 -0.04309 68 C 5 py Ryd( 3p) 0.00502 1.12197 69 C 5 pz Val( 2p) 1.05763 0.00383 70 C 5 pz Ryd( 3p) 0.00407 0.69709 71 C 5 dxy Ryd( 3d) 0.00035 1.79456 72 C 5 dxz Ryd( 3d) 0.00052 1.94201 73 C 5 dyz Ryd( 3d) 0.00081 2.38178 74 C 5 dx2y2 Ryd( 3d) 0.00098 2.17541 75 C 5 dz2 Ryd( 3d) 0.00082 2.41131 76 C 6 s Cor( 1s) 2.00000 -10.19382 77 C 6 s Val( 2s) 0.97043 -0.09568 78 C 6 s Ryd( 3s) 0.00050 1.29943 79 C 6 s Ryd( 4s) 0.00005 3.96474 80 C 6 px Val( 2p) 0.99385 -0.10457 81 C 6 px Ryd( 3p) 0.00064 0.61897 82 C 6 py Val( 2p) 1.09103 -0.00631 83 C 6 py Ryd( 3p) 0.00444 0.80204 84 C 6 pz Val( 2p) 1.16798 -0.03227 85 C 6 pz Ryd( 3p) 0.00499 1.02396 86 C 6 dxy Ryd( 3d) 0.00048 1.90945 87 C 6 dxz Ryd( 3d) 0.00039 1.83183 88 C 6 dyz Ryd( 3d) 0.00099 2.35994 89 C 6 dx2y2 Ryd( 3d) 0.00067 2.32635 90 C 6 dz2 Ryd( 3d) 0.00092 2.29668 91 C 7 s Cor( 1s) 2.00000 -10.19464 92 C 7 s Val( 2s) 0.96227 -0.08840 93 C 7 s Ryd( 3s) 0.00053 1.21003 94 C 7 s Ryd( 4s) 0.00006 4.07369 95 C 7 px Val( 2p) 0.98954 -0.10572 96 C 7 px Ryd( 3p) 0.00058 0.62476 97 C 7 py Val( 2p) 1.09812 -0.01049 98 C 7 py Ryd( 3p) 0.00391 0.86107 99 C 7 pz Val( 2p) 1.16234 -0.03220 100 C 7 pz Ryd( 3p) 0.00467 1.01150 101 C 7 dxy Ryd( 3d) 0.00049 1.90326 102 C 7 dxz Ryd( 3d) 0.00037 1.84952 103 C 7 dyz Ryd( 3d) 0.00102 2.35765 104 C 7 dx2y2 Ryd( 3d) 0.00067 2.33220 105 C 7 dz2 Ryd( 3d) 0.00090 2.32500 106 H 8 s Val( 1s) 0.75249 0.11070 107 H 8 s Ryd( 2s) 0.00098 0.58840 108 H 9 s Val( 1s) 0.75086 0.11572 109 H 9 s Ryd( 2s) 0.00078 0.57908 110 H 10 s Val( 1s) 0.75144 0.11582 111 H 10 s Ryd( 2s) 0.00075 0.57898 112 H 11 s Val( 1s) 0.75086 0.11572 113 H 11 s Ryd( 2s) 0.00078 0.57908 114 H 12 s Val( 1s) 0.75249 0.11070 115 H 12 s Ryd( 2s) 0.00098 0.58840 116 N 13 s Cor( 1s) 2.00000 -14.38418 117 N 13 s Val( 2s) 1.41103 -0.42151 118 N 13 s Ryd( 3s) 0.00292 1.53302 119 N 13 s Ryd( 4s) 0.00004 3.73371 120 N 13 px Val( 2p) 1.34848 -0.19731 121 N 13 px Ryd( 3p) 0.00304 0.85821 122 N 13 py Val( 2p) 1.08936 -0.12149 123 N 13 py Ryd( 3p) 0.00298 0.87904 124 N 13 pz Val( 2p) 1.47006 -0.21844 125 N 13 pz Ryd( 3p) 0.00458 0.81619 126 N 13 dxy Ryd( 3d) 0.00233 2.17253 127 N 13 dxz Ryd( 3d) 0.00055 1.90641 128 N 13 dyz Ryd( 3d) 0.00282 2.03667 129 N 13 dx2y2 Ryd( 3d) 0.00250 2.50252 130 N 13 dz2 Ryd( 3d) 0.00144 2.16525 131 N 14 s Cor( 1s) 2.00000 -14.51508 132 N 14 s Val( 2s) 1.07966 -0.37569 133 N 14 s Ryd( 3s) 0.00246 1.04420 134 N 14 s Ryd( 4s) 0.00034 3.44811 135 N 14 px Val( 2p) 1.23090 -0.28636 136 N 14 px Ryd( 3p) 0.00369 0.79247 137 N 14 py Val( 2p) 1.19210 -0.18530 138 N 14 py Ryd( 3p) 0.01177 1.10348 139 N 14 pz Val( 2p) 1.24339 -0.28660 140 N 14 pz Ryd( 3p) 0.00025 0.72051 141 N 14 dxy Ryd( 3d) 0.00377 2.30894 142 N 14 dxz Ryd( 3d) 0.00025 1.67434 143 N 14 dyz Ryd( 3d) 0.00631 2.17806 144 N 14 dx2y2 Ryd( 3d) 0.00174 2.81997 145 N 14 dz2 Ryd( 3d) 0.00047 2.09426 146 N 15 s Cor( 1s) 2.00000 -14.40766 147 N 15 s Val( 2s) 1.62959 -0.44320 148 N 15 s Ryd( 3s) 0.00506 1.39620 149 N 15 s Ryd( 4s) 0.00003 3.18552 150 N 15 px Val( 2p) 0.99826 -0.18617 151 N 15 px Ryd( 3p) 0.00216 0.71848 152 N 15 py Val( 2p) 1.19546 -0.10532 153 N 15 py Ryd( 3p) 0.00221 0.64001 154 N 15 pz Val( 2p) 1.25311 -0.20155 155 N 15 pz Ryd( 3p) 0.00429 0.72123 156 N 15 dxy Ryd( 3d) 0.00369 2.15822 157 N 15 dxz Ryd( 3d) 0.00022 1.74359 158 N 15 dyz Ryd( 3d) 0.00390 2.07187 159 N 15 dx2y2 Ryd( 3d) 0.00303 2.30120 160 N 15 dz2 Ryd( 3d) 0.00091 1.93481 161 H 16 s Val( 1s) 0.74703 0.09376 162 H 16 s Ryd( 2s) 0.00193 0.64515 163 H 17 s Val( 1s) 0.74703 0.09376 164 H 17 s Ryd( 2s) 0.00193 0.64515 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.29104 1.99999 4.27575 0.01529 6.29104 C 2 -0.06459 2.00000 4.04953 0.01506 6.06459 C 3 -0.22547 2.00000 4.21227 0.01320 6.22547 C 4 -0.23736 2.00000 4.22329 0.01408 6.23736 C 5 -0.23728 2.00000 4.22355 0.01374 6.23728 C 6 -0.23736 2.00000 4.22329 0.01408 6.23736 C 7 -0.22547 2.00000 4.21227 0.01320 6.22547 H 8 0.24654 0.00000 0.75249 0.00098 0.75346 H 9 0.24836 0.00000 0.75086 0.00078 0.75164 H 10 0.24781 0.00000 0.75144 0.00075 0.75219 H 11 0.24836 0.00000 0.75086 0.00078 0.75164 H 12 0.24654 0.00000 0.75249 0.00098 0.75346 N 13 -0.34212 2.00000 5.31894 0.02319 7.34212 N 14 0.22290 2.00000 4.74604 0.03106 6.77710 N 15 -0.10192 2.00000 5.07641 0.02551 7.10192 H 16 0.25105 0.00000 0.74703 0.00193 0.74895 H 17 0.25105 0.00000 0.74703 0.00193 0.74895 ==================================================================== * Total * 0.00000 19.99996 49.81352 0.18652 70.00000 Natural Population --------------------------------------------------------- Core 19.99996 ( 99.9998% of 20) Valence 49.81352 ( 99.6270% of 50) Natural Minimal Basis 69.81348 ( 99.7335% of 70) Natural Rydberg Basis 0.18652 ( 0.2665% of 70) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.05)2p( 3.23)3p( 0.01)3d( 0.01) C 2 [core]2s( 0.89)2p( 3.16)3p( 0.01) C 3 [core]2s( 0.96)2p( 3.25)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 5 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 6 [core]2s( 0.97)2p( 3.25)3p( 0.01) C 7 [core]2s( 0.96)2p( 3.25)3p( 0.01) H 8 1s( 0.75) H 9 1s( 0.75) H 10 1s( 0.75) H 11 1s( 0.75) H 12 1s( 0.75) N 13 [core]2s( 1.41)2p( 3.91)3p( 0.01)3d( 0.01) N 14 [core]2s( 1.08)2p( 3.67)3p( 0.02)3d( 0.01) N 15 [core]2s( 1.63)2p( 3.45)3s( 0.01)3p( 0.01)3d( 0.01) H 16 1s( 0.75) H 17 1s( 0.75) 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 65.57604 4.42396 10 19 0 6 5 7 2 2 1.79 65.88044 4.11956 10 19 0 6 4 5 3 2 1.66 67.21383 2.78617 10 21 0 4 2 5 4 2 1.65 67.84791 2.15209 10 22 0 3 1 5 5 2 1.55 67.84791 2.15209 10 22 0 3 1 5 6 2 1.65 67.84791 2.15209 10 22 0 3 1 5 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 19.99996 (100.000% of 20) Valence Lewis 47.84794 ( 95.696% of 50) ================== ============================= Total Lewis 67.84791 ( 96.926% of 70) ----------------------------------------------------- Valence non-Lewis 2.03217 ( 2.903% of 70) Rydberg non-Lewis 0.11992 ( 0.171% of 70) ================== ============================= Total non-Lewis 2.15209 ( 3.074% of 70) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (2.00000) CR ( 1) 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 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) N 13 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 1) N 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 1) N 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.79838) LP ( 1) N 13 s( 50.04%)p 1.00( 49.85%)d 0.00( 0.11%) 0.0000 0.7073 0.0137 -0.0011 0.5301 -0.0099 -0.4661 0.0134 0.0000 0.0000 0.0307 0.0000 0.0000 0.0033 0.0104 12. (1.47313) LP ( 2) N 13 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0063 0.0000 -0.0168 0.0420 0.0000 0.0000 13. (1.97314) LP ( 1) N 15 s( 68.94%)p 0.45( 31.02%)d 0.00( 0.04%) 0.0000 0.8301 0.0190 -0.0005 0.1204 -0.0054 0.5433 -0.0214 0.0000 0.0000 -0.0075 0.0000 0.0000 0.0161 0.0089 14. (1.97736) BD ( 1) C 1- C 2 ( 49.89%) 0.7063* C 1 s( 29.53%)p 2.38( 70.41%)d 0.00( 0.06%) 0.0000 0.5433 -0.0109 -0.0025 0.0052 -0.0061 -0.8391 0.0033 0.0000 0.0000 -0.0038 0.0000 0.0000 -0.0207 -0.0120 ( 50.11%) 0.7079* C 2 s( 30.89%)p 2.24( 69.06%)d 0.00( 0.05%) 0.0000 0.5558 0.0033 0.0019 0.0058 -0.0065 0.8309 -0.0116 0.0000 0.0000 0.0018 0.0000 0.0000 -0.0205 -0.0081 15. (1.91971) BD ( 1) C 1- N 13 ( 39.39%) 0.6276* C 1 s( 21.04%)p 3.75( 78.82%)d 0.01( 0.14%) 0.0000 0.4578 -0.0274 0.0019 0.8343 0.0357 0.3014 0.0063 0.0000 0.0000 0.0227 0.0000 0.0000 0.0231 -0.0195 ( 60.61%) 0.7785* N 13 s( 24.25%)p 3.12( 75.62%)d 0.01( 0.13%) 0.0000 0.4924 -0.0061 0.0039 -0.8430 0.0019 -0.2132 -0.0096 0.0000 0.0000 -0.0113 0.0000 0.0000 0.0270 -0.0216 16. (1.98226) BD ( 1) C 1- H 16 ( 62.87%) 0.7929* C 1 s( 24.77%)p 3.03( 75.15%)d 0.00( 0.09%) 0.0000 0.4975 0.0115 0.0005 -0.3871 -0.0087 0.3195 0.0041 -0.7065 0.0178 -0.0079 0.0185 -0.0147 0.0003 0.0159 ( 37.13%) 0.6093* H 16 s(100.00%) 1.0000 0.0046 17. (1.98226) BD ( 1) C 1- H 17 ( 62.87%) 0.7929* C 1 s( 24.77%)p 3.03( 75.15%)d 0.00( 0.09%) 0.0000 0.4975 0.0115 0.0005 -0.3871 -0.0087 0.3195 0.0041 0.7065 -0.0178 -0.0079 -0.0185 0.0147 0.0003 0.0159 ( 37.13%) 0.6093* H 17 s(100.00%) 1.0000 0.0046 18. (1.97688) BD ( 1) C 2- C 3 ( 50.87%) 0.7132* C 2 s( 34.52%)p 1.90( 65.43%)d 0.00( 0.05%) 0.0000 0.5876 -0.0023 -0.0010 0.0046 -0.0005 -0.3929 0.0087 0.7068 0.0161 -0.0002 0.0003 -0.0156 -0.0075 0.0148 ( 49.13%) 0.7009* C 3 s( 35.39%)p 1.82( 64.54%)d 0.00( 0.07%) 0.0000 0.5949 -0.0053 -0.0025 0.0042 -0.0010 0.4237 0.0237 -0.6821 0.0035 0.0001 -0.0001 -0.0167 -0.0083 0.0176 19. (1.65635) BD ( 2) C 2- C 3 ( 51.08%) 0.7147* C 2 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0080 -0.0014 -0.0003 -0.9998 0.0104 0.0018 0.0032 0.0008 -0.0002 0.0136 -0.0101 -0.0001 0.0011 0.0002 ( 48.92%) 0.6995* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0027 -0.0002 0.0001 -0.9998 0.0068 0.0009 0.0003 -0.0032 -0.0006 0.0002 0.0206 -0.0002 0.0001 -0.0002 20. (1.97688) BD ( 1) C 2- C 7 ( 50.87%) 0.7132* C 2 s( 34.52%)p 1.90( 65.42%)d 0.00( 0.05%) 0.0000 0.5876 -0.0023 -0.0010 0.0034 -0.0005 -0.3929 0.0088 -0.7068 -0.0161 -0.0002 -0.0003 0.0156 -0.0075 0.0148 ( 49.13%) 0.7009* C 7 s( 35.39%)p 1.82( 64.54%)d 0.00( 0.07%) 0.0000 0.5949 -0.0053 -0.0025 0.0026 -0.0010 0.4237 0.0237 0.6821 -0.0035 0.0001 0.0001 0.0167 -0.0083 0.0176 21. (1.98039) BD ( 1) C 3- C 4 ( 50.27%) 0.7090* C 3 s( 35.53%)p 1.81( 64.40%)d 0.00( 0.06%) 0.0000 0.5960 -0.0111 -0.0002 0.0008 0.0003 -0.8014 -0.0156 0.0217 0.0336 0.0000 0.0001 0.0020 -0.0233 -0.0093 ( 49.73%) 0.7052* C 4 s( 35.31%)p 1.83( 64.62%)d 0.00( 0.07%) 0.0000 0.5942 -0.0085 -0.0005 0.0006 -0.0001 0.8028 0.0170 0.0196 0.0331 0.0000 0.0000 -0.0019 -0.0236 -0.0094 22. (1.98278) BD ( 1) C 3- H 12 ( 62.44%) 0.7902* C 3 s( 29.00%)p 2.45( 70.93%)d 0.00( 0.07%) 0.0000 0.5383 0.0131 0.0022 -0.0005 0.0002 0.4200 -0.0134 0.7298 -0.0079 -0.0001 -0.0002 0.0196 -0.0080 0.0174 ( 37.56%) 0.6129* H 12 s(100.00%) 1.0000 0.0020 23. (1.98169) BD ( 1) C 4- C 5 ( 50.04%) 0.7074* C 4 s( 35.30%)p 1.83( 64.63%)d 0.00( 0.06%) 0.0000 0.5941 -0.0082 -0.0006 0.0020 0.0000 -0.4224 -0.0374 -0.6830 0.0015 0.0000 0.0000 0.0164 -0.0077 0.0177 ( 49.96%) 0.7068* C 5 s( 35.28%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 0.5939 -0.0082 -0.0006 0.0018 -0.0001 0.3827 -0.0197 0.7062 0.0314 0.0000 0.0000 0.0182 -0.0094 0.0151 24. (1.65687) BD ( 2) C 4- C 5 ( 50.14%) 0.7081* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0003 0.0000 0.0000 -0.9997 0.0149 0.0006 -0.0002 -0.0030 0.0001 -0.0011 0.0209 -0.0001 0.0000 0.0001 ( 49.86%) 0.7061* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0004 -0.0001 0.0000 -0.9997 0.0150 0.0028 -0.0002 0.0007 0.0001 -0.0187 -0.0097 0.0000 0.0000 -0.0001 25. (1.98331) BD ( 1) C 4- H 11 ( 62.51%) 0.7906* C 4 s( 29.32%)p 2.41( 70.61%)d 0.00( 0.07%) 0.0000 0.5413 0.0135 0.0009 -0.0022 0.0001 -0.4180 0.0071 0.7288 -0.0134 0.0001 -0.0002 -0.0193 -0.0076 0.0176 ( 37.49%) 0.6123* H 11 s(100.00%) 1.0000 0.0016 26. (1.98169) BD ( 1) C 5- C 6 ( 49.96%) 0.7068* C 5 s( 35.28%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 0.5939 -0.0082 -0.0006 0.0008 -0.0001 0.3827 -0.0197 -0.7062 -0.0314 0.0000 0.0000 -0.0182 -0.0094 0.0151 ( 50.04%) 0.7074* C 6 s( 35.30%)p 1.83( 64.63%)d 0.00( 0.06%) 0.0000 0.5941 -0.0082 -0.0006 0.0011 0.0000 -0.4224 -0.0374 0.6830 -0.0015 0.0000 0.0000 -0.0164 -0.0077 0.0177 27. (1.98343) BD ( 1) C 5- H 10 ( 62.49%) 0.7905* C 5 s( 29.37%)p 2.40( 70.56%)d 0.00( 0.07%) 0.0000 0.5418 0.0132 0.0010 -0.0022 0.0001 -0.8399 0.0149 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0246 -0.0117 ( 37.51%) 0.6125* H 10 s(100.00%) 1.0000 0.0015 28. (1.98039) BD ( 1) C 6- C 7 ( 49.73%) 0.7052* C 6 s( 35.31%)p 1.83( 64.62%)d 0.00( 0.07%) 0.0000 0.5942 -0.0085 -0.0005 0.0011 -0.0002 0.8028 0.0170 -0.0196 -0.0331 0.0000 0.0000 0.0019 -0.0236 -0.0094 ( 50.27%) 0.7090* C 7 s( 35.53%)p 1.81( 64.40%)d 0.00( 0.06%) 0.0000 0.5960 -0.0111 -0.0002 0.0008 0.0003 -0.8014 -0.0156 -0.0217 -0.0336 0.0000 -0.0001 -0.0020 -0.0233 -0.0093 29. (1.66114) BD ( 2) C 6- C 7 ( 50.17%) 0.7083* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 -0.0001 0.0000 -0.9997 0.0140 0.0014 0.0000 0.0025 -0.0002 -0.0176 -0.0111 0.0000 0.0000 0.0000 ( 49.83%) 0.7059* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0016 -0.0002 0.0001 -0.9997 0.0094 0.0001 0.0004 0.0025 0.0004 0.0174 -0.0108 0.0000 0.0001 -0.0001 30. (1.98331) BD ( 1) C 6- H 9 ( 62.51%) 0.7906* C 6 s( 29.32%)p 2.41( 70.61%)d 0.00( 0.07%) 0.0000 0.5413 0.0135 0.0009 -0.0024 0.0001 -0.4180 0.0071 -0.7288 0.0134 0.0001 0.0002 0.0193 -0.0076 0.0176 ( 37.49%) 0.6123* H 9 s(100.00%) 1.0000 0.0016 31. (1.98278) BD ( 1) C 7- H 8 ( 62.44%) 0.7902* C 7 s( 29.00%)p 2.45( 70.93%)d 0.00( 0.07%) 0.0000 0.5383 0.0131 0.0022 -0.0009 0.0002 0.4200 -0.0134 -0.7298 0.0079 -0.0001 0.0002 -0.0196 -0.0080 0.0174 ( 37.56%) 0.6129* H 8 s(100.00%) 1.0000 0.0020 32. (1.99305) BD ( 1) N 13- N 14 ( 43.46%) 0.6593* N 13 s( 25.74%)p 2.87( 74.01%)d 0.01( 0.25%) 0.0000 0.5061 -0.0367 -0.0020 0.0786 0.0273 0.8556 0.0337 0.0000 0.0000 -0.0035 0.0000 0.0000 -0.0413 -0.0277 ( 56.54%) 0.7519* N 14 s( 50.02%)p 1.00( 49.91%)d 0.00( 0.07%) 0.0000 0.7070 0.0175 0.0010 -0.1261 0.0180 -0.6948 -0.0127 0.0000 0.0000 0.0078 0.0000 0.0000 -0.0206 -0.0140 33. (1.99788) BD ( 1) N 14- N 15 ( 56.80%) 0.7536* N 14 s( 47.75%)p 1.09( 52.17%)d 0.00( 0.08%) 0.0000 0.6909 -0.0153 0.0012 -0.0762 0.0133 0.7172 0.0359 0.0000 0.0000 0.0037 0.0000 0.0000 -0.0244 -0.0140 ( 43.20%) 0.6573* N 15 s( 29.46%)p 2.38( 70.21%)d 0.01( 0.33%) 0.0000 0.5392 -0.0615 0.0013 -0.4105 -0.0142 -0.7299 -0.0265 0.0000 0.0000 0.0347 0.0000 0.0000 -0.0363 -0.0285 34. (1.99580) BD ( 2) N 14- N 15 ( 49.53%) 0.7037* N 14 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0095 0.0000 0.0113 0.0432 0.0000 0.0000 ( 50.47%) 0.7105* N 15 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0191 0.0000 -0.0141 -0.0603 0.0000 0.0000 35. (1.98706) BD ( 3) N 14- N 15 ( 56.73%) 0.7532* N 14 s( 2.11%)p46.29( 97.75%)d 0.07( 0.14%) 0.0000 0.1439 -0.0201 -0.0002 0.9879 -0.0216 -0.0338 0.0044 0.0000 0.0000 0.0349 0.0000 0.0000 0.0111 -0.0057 ( 43.27%) 0.6578* N 15 s( 1.87%)p52.27( 97.70%)d 0.23( 0.43%) 0.0000 0.1350 -0.0213 0.0005 0.9009 0.0278 -0.4052 -0.0195 0.0000 0.0000 -0.0525 0.0000 0.0000 -0.0392 -0.0072 ---------------- non-Lewis ---------------------------------------------------- 36. (0.02063) BD*( 1) C 1- C 2 ( 50.11%) 0.7079* C 1 s( 29.53%)p 2.38( 70.41%)d 0.00( 0.06%) 0.0000 -0.5433 0.0109 0.0025 -0.0052 0.0061 0.8391 -0.0033 0.0000 0.0000 0.0038 0.0000 0.0000 0.0207 0.0120 ( 49.89%) -0.7063* C 2 s( 30.89%)p 2.24( 69.06%)d 0.00( 0.05%) 0.0000 -0.5558 -0.0033 -0.0019 -0.0058 0.0065 -0.8309 0.0116 0.0000 0.0000 -0.0018 0.0000 0.0000 0.0205 0.0081 37. (0.03835) BD*( 1) C 1- N 13 ( 60.61%) 0.7785* C 1 s( 21.04%)p 3.75( 78.82%)d 0.01( 0.14%) 0.0000 0.4578 -0.0274 0.0019 0.8343 0.0357 0.3014 0.0063 0.0000 0.0000 0.0227 0.0000 0.0000 0.0231 -0.0195 ( 39.39%) -0.6276* N 13 s( 24.25%)p 3.12( 75.62%)d 0.01( 0.13%) 0.0000 0.4924 -0.0061 0.0039 -0.8430 0.0019 -0.2132 -0.0096 0.0000 0.0000 -0.0113 0.0000 0.0000 0.0270 -0.0216 38. (0.01752) BD*( 1) C 1- H 16 ( 37.13%) 0.6093* C 1 s( 24.77%)p 3.03( 75.15%)d 0.00( 0.09%) 0.0000 -0.4975 -0.0115 -0.0005 0.3871 0.0087 -0.3195 -0.0041 0.7065 -0.0178 0.0079 -0.0185 0.0147 -0.0003 -0.0159 ( 62.87%) -0.7929* H 16 s(100.00%) -1.0000 -0.0046 39. (0.01752) BD*( 1) C 1- H 17 ( 37.13%) 0.6093* C 1 s( 24.77%)p 3.03( 75.15%)d 0.00( 0.09%) 0.0000 -0.4975 -0.0115 -0.0005 0.3871 0.0087 -0.3195 -0.0041 -0.7065 0.0178 0.0079 0.0185 -0.0147 -0.0003 -0.0159 ( 62.87%) -0.7929* H 17 s(100.00%) -1.0000 -0.0046 40. (0.02177) BD*( 1) C 2- C 3 ( 49.13%) 0.7009* C 2 s( 34.52%)p 1.90( 65.43%)d 0.00( 0.05%) 0.0000 -0.5876 0.0023 0.0010 -0.0046 0.0005 0.3929 -0.0087 -0.7068 -0.0161 0.0002 -0.0003 0.0156 0.0075 -0.0148 ( 50.87%) -0.7132* C 3 s( 35.39%)p 1.82( 64.54%)d 0.00( 0.07%) 0.0000 -0.5949 0.0053 0.0025 -0.0042 0.0010 -0.4237 -0.0237 0.6821 -0.0035 -0.0001 0.0001 0.0167 0.0083 -0.0176 41. (0.35137) BD*( 2) C 2- C 3 ( 48.92%) 0.6995* C 2 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0080 -0.0014 -0.0003 -0.9998 0.0104 0.0018 0.0032 0.0008 -0.0002 0.0136 -0.0101 -0.0001 0.0011 0.0002 ( 51.08%) -0.7147* C 3 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0027 -0.0002 0.0001 -0.9998 0.0068 0.0009 0.0003 -0.0032 -0.0006 0.0002 0.0206 -0.0002 0.0001 -0.0002 42. (0.02177) BD*( 1) C 2- C 7 ( 49.13%) 0.7009* C 2 s( 34.52%)p 1.90( 65.42%)d 0.00( 0.05%) 0.0000 -0.5876 0.0023 0.0010 -0.0034 0.0005 0.3929 -0.0088 0.7068 0.0161 0.0002 0.0003 -0.0156 0.0075 -0.0148 ( 50.87%) -0.7132* C 7 s( 35.39%)p 1.82( 64.54%)d 0.00( 0.07%) 0.0000 -0.5949 0.0053 0.0025 -0.0026 0.0010 -0.4237 -0.0237 -0.6821 0.0035 -0.0001 -0.0001 -0.0167 0.0083 -0.0176 43. (0.01332) BD*( 1) C 3- C 4 ( 49.73%) 0.7052* C 3 s( 35.53%)p 1.81( 64.40%)d 0.00( 0.06%) 0.0000 -0.5960 0.0111 0.0002 -0.0008 -0.0003 0.8014 0.0156 -0.0217 -0.0336 0.0000 -0.0001 -0.0020 0.0233 0.0093 ( 50.27%) -0.7090* C 4 s( 35.31%)p 1.83( 64.62%)d 0.00( 0.07%) 0.0000 -0.5942 0.0085 0.0005 -0.0006 0.0001 -0.8028 -0.0170 -0.0196 -0.0331 0.0000 0.0000 0.0019 0.0236 0.0094 44. (0.01237) BD*( 1) C 3- H 12 ( 37.56%) 0.6129* C 3 s( 29.00%)p 2.45( 70.93%)d 0.00( 0.07%) 0.0000 -0.5383 -0.0131 -0.0022 0.0005 -0.0002 -0.4200 0.0134 -0.7298 0.0079 0.0001 0.0002 -0.0196 0.0080 -0.0174 ( 62.44%) -0.7902* H 12 s(100.00%) -1.0000 -0.0020 45. (0.01446) BD*( 1) C 4- C 5 ( 49.96%) 0.7068* C 4 s( 35.30%)p 1.83( 64.63%)d 0.00( 0.06%) 0.0000 -0.5941 0.0082 0.0006 -0.0020 0.0000 0.4224 0.0374 0.6830 -0.0015 0.0000 0.0000 -0.0164 0.0077 -0.0177 ( 50.04%) -0.7074* C 5 s( 35.28%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 -0.5939 0.0082 0.0006 -0.0018 0.0001 -0.3827 0.0197 -0.7062 -0.0314 0.0000 0.0000 -0.0182 0.0094 -0.0151 46. (0.32817) BD*( 2) C 4- C 5 ( 49.86%) 0.7061* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0003 0.0000 0.0000 0.9997 -0.0149 -0.0006 0.0002 0.0030 -0.0001 0.0011 -0.0209 0.0001 0.0000 -0.0001 ( 50.14%) -0.7081* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0004 0.0001 0.0000 0.9997 -0.0150 -0.0028 0.0002 -0.0007 -0.0001 0.0187 0.0097 0.0000 0.0000 0.0001 47. (0.01173) BD*( 1) C 4- H 11 ( 37.49%) 0.6123* C 4 s( 29.32%)p 2.41( 70.61%)d 0.00( 0.07%) 0.0000 -0.5413 -0.0135 -0.0009 0.0022 -0.0001 0.4180 -0.0071 -0.7288 0.0134 -0.0001 0.0002 0.0193 0.0076 -0.0176 ( 62.51%) -0.7906* H 11 s(100.00%) -1.0000 -0.0016 48. (0.01446) BD*( 1) C 5- C 6 ( 50.04%) 0.7074* C 5 s( 35.28%)p 1.83( 64.65%)d 0.00( 0.07%) 0.0000 0.5939 -0.0082 -0.0006 0.0008 -0.0001 0.3827 -0.0197 -0.7062 -0.0314 0.0000 0.0000 -0.0182 -0.0094 0.0151 ( 49.96%) -0.7068* C 6 s( 35.30%)p 1.83( 64.63%)d 0.00( 0.06%) 0.0000 0.5941 -0.0082 -0.0006 0.0011 0.0000 -0.4224 -0.0374 0.6830 -0.0015 0.0000 0.0000 -0.0164 -0.0077 0.0177 49. (0.01186) BD*( 1) C 5- H 10 ( 37.51%) 0.6125* C 5 s( 29.37%)p 2.40( 70.56%)d 0.00( 0.07%) 0.0000 -0.5418 -0.0132 -0.0010 0.0022 -0.0001 0.8399 -0.0149 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0246 0.0117 ( 62.49%) -0.7905* H 10 s(100.00%) -1.0000 -0.0015 50. (0.01332) BD*( 1) C 6- C 7 ( 50.27%) 0.7090* C 6 s( 35.31%)p 1.83( 64.62%)d 0.00( 0.07%) 0.0000 0.5942 -0.0085 -0.0005 0.0011 -0.0002 0.8028 0.0170 -0.0196 -0.0331 0.0000 0.0000 0.0019 -0.0236 -0.0094 ( 49.73%) -0.7052* C 7 s( 35.53%)p 1.81( 64.40%)d 0.00( 0.06%) 0.0000 0.5960 -0.0111 -0.0002 0.0008 0.0003 -0.8014 -0.0156 -0.0217 -0.0336 0.0000 -0.0001 -0.0020 -0.0233 -0.0093 51. (0.32304) BD*( 2) C 6- C 7 ( 49.83%) 0.7059* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0001 0.0000 0.9997 -0.0140 -0.0014 0.0000 -0.0025 0.0002 0.0176 0.0111 0.0000 0.0000 0.0000 ( 50.17%) -0.7083* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0016 0.0002 -0.0001 0.9997 -0.0094 -0.0001 -0.0004 -0.0025 -0.0004 -0.0174 0.0108 0.0000 -0.0001 0.0001 52. (0.01173) BD*( 1) C 6- H 9 ( 37.49%) 0.6123* C 6 s( 29.32%)p 2.41( 70.61%)d 0.00( 0.07%) 0.0000 -0.5413 -0.0135 -0.0009 0.0024 -0.0001 0.4180 -0.0071 0.7288 -0.0134 -0.0001 -0.0002 -0.0193 0.0076 -0.0176 ( 62.51%) -0.7906* H 9 s(100.00%) -1.0000 -0.0016 53. (0.01237) BD*( 1) C 7- H 8 ( 37.56%) 0.6129* C 7 s( 29.00%)p 2.45( 70.93%)d 0.00( 0.07%) 0.0000 -0.5383 -0.0131 -0.0022 0.0009 -0.0002 -0.4200 0.0134 0.7298 -0.0079 0.0001 -0.0002 0.0196 0.0080 -0.0174 ( 62.44%) -0.7902* H 8 s(100.00%) -1.0000 -0.0020 54. (0.02635) BD*( 1) N 13- N 14 ( 56.54%) 0.7519* N 13 s( 25.74%)p 2.87( 74.01%)d 0.01( 0.25%) 0.0000 -0.5061 0.0367 0.0020 -0.0786 -0.0273 -0.8556 -0.0337 0.0000 0.0000 0.0035 0.0000 0.0000 0.0413 0.0277 ( 43.46%) -0.6593* N 14 s( 50.02%)p 1.00( 49.91%)d 0.00( 0.07%) 0.0000 -0.7070 -0.0175 -0.0010 0.1261 -0.0180 0.6948 0.0127 0.0000 0.0000 -0.0078 0.0000 0.0000 0.0206 0.0140 55. (0.03412) BD*( 1) N 14- N 15 ( 43.20%) 0.6573* N 14 s( 47.75%)p 1.09( 52.17%)d 0.00( 0.08%) 0.0000 0.6909 -0.0153 0.0012 -0.0762 0.0133 0.7172 0.0359 0.0000 0.0000 0.0037 0.0000 0.0000 -0.0244 -0.0140 ( 56.80%) -0.7536* N 15 s( 29.46%)p 2.38( 70.21%)d 0.01( 0.33%) 0.0000 0.5392 -0.0615 0.0013 -0.4105 -0.0142 -0.7299 -0.0265 0.0000 0.0000 0.0347 0.0000 0.0000 -0.0363 -0.0285 56. (0.50217) BD*( 2) N 14- N 15 ( 50.47%) 0.7105* N 14 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0095 0.0000 0.0113 0.0432 0.0000 0.0000 ( 49.53%) -0.7037* N 15 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0191 0.0000 -0.0141 -0.0603 0.0000 0.0000 57. (0.21378) BD*( 3) N 14- N 15 ( 43.27%) 0.6578* N 14 s( 2.11%)p46.29( 97.75%)d 0.07( 0.14%) 0.0000 -0.1439 0.0201 0.0002 -0.9879 0.0216 0.0338 -0.0044 0.0000 0.0000 -0.0349 0.0000 0.0000 -0.0111 0.0057 ( 56.73%) -0.7532* N 15 s( 1.87%)p52.27( 97.70%)d 0.23( 0.43%) 0.0000 -0.1350 0.0213 -0.0005 -0.9009 -0.0278 0.4052 0.0195 0.0000 0.0000 0.0525 0.0000 0.0000 0.0392 0.0072 58. (0.00373) RY ( 1) C 1 s( 0.00%)p 1.00( 94.06%)d 0.06( 5.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0323 0.9693 0.0000 0.1422 -0.1980 0.0000 0.0000 59. (0.00282) RY ( 2) C 1 s( 42.20%)p 0.88( 37.30%)d 0.49( 20.50%) 0.0000 0.0103 0.6496 -0.0042 0.0455 -0.4703 -0.0051 -0.3870 0.0000 0.0000 -0.3709 0.0000 0.0000 0.2496 0.0718 60. (0.00125) RY ( 3) C 1 s( 2.74%)p34.67( 94.90%)d 0.86( 2.37%) 0.0000 -0.0045 0.1352 0.0952 0.0148 -0.4528 -0.0010 0.8624 0.0000 0.0000 -0.0008 0.0000 0.0000 0.1448 -0.0519 61. (0.00087) RY ( 4) C 1 s( 0.00%)p 1.00( 0.71%)d99.99( 99.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0170 -0.0828 0.0000 0.9553 0.2835 0.0000 0.0000 62. (0.00048) RY ( 5) C 1 s( 4.65%)p 0.48( 2.25%)d20.02( 93.10%) 0.0000 0.0029 0.2147 -0.0195 -0.0263 -0.0451 -0.0132 -0.1399 0.0000 0.0000 0.8351 0.0000 0.0000 0.4411 -0.1976 63. (0.00013) RY ( 6) C 1 s( 41.14%)p 1.39( 57.34%)d 0.04( 1.51%) 0.0000 -0.0009 0.6376 -0.0702 -0.0057 0.7051 -0.0108 0.2759 0.0000 0.0000 -0.0918 0.0000 0.0000 -0.0167 -0.0802 64. (0.00004) RY ( 7) C 1 s( 30.83%)p 0.20( 6.30%)d 2.04( 62.88%) 65. (0.00002) RY ( 8) C 1 s( 0.00%)p 1.00( 5.34%)d17.72( 94.66%) 66. (0.00001) RY ( 9) C 1 s( 53.46%)p 0.02( 1.29%)d 0.85( 45.24%) 67. (0.00001) RY (10) C 1 s( 24.87%)p 0.04( 0.99%)d 2.98( 74.14%) 68. (0.00507) RY ( 1) C 2 s( 1.06%)p87.52( 92.53%)d 6.07( 6.41%) 0.0000 -0.0021 0.1026 0.0065 0.0060 0.2378 0.0215 0.9318 0.0000 -0.0001 0.0331 -0.0017 0.0000 0.1496 0.2016 69. (0.00348) RY ( 2) C 2 s( 0.00%)p 1.00( 94.88%)d 0.05( 5.12%) 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0001 0.0000 0.0001 -0.0171 0.9739 -0.0001 -0.0077 0.2262 0.0000 0.0000 70. (0.00279) RY ( 3) C 2 s( 8.44%)p10.56( 89.16%)d 0.28( 2.40%) 0.0000 -0.0044 0.2897 0.0222 -0.0112 -0.9260 -0.0008 0.1845 0.0000 -0.0001 -0.1249 0.0025 0.0000 0.0425 0.0811 71. (0.00069) RY ( 4) C 2 s( 0.00%)p 1.00( 0.04%)d99.99( 99.95%) 0.0000 0.0001 0.0009 0.0012 -0.0104 0.0071 0.0002 0.0003 -0.0017 0.0169 -0.0273 0.9986 -0.0389 0.0003 0.0024 72. (0.00029) RY ( 5) C 2 s( 78.05%)p 0.05( 3.88%)d 0.23( 18.07%) 0.0000 0.0001 0.8663 -0.1732 0.0041 0.1852 -0.0108 -0.0664 -0.0001 0.0005 0.2833 0.0065 -0.0017 -0.2159 -0.2318 73. (0.00022) RY ( 6) C 2 s( 0.00%)p 1.00( 5.14%)d18.45( 94.86%) 0.0000 0.0000 0.0031 -0.0002 -0.0005 0.0018 0.0000 -0.0003 0.0265 -0.2252 -0.0064 0.0416 0.9730 -0.0010 -0.0002 74. (0.00012) RY ( 7) C 2 s( 5.28%)p 0.69( 3.62%)d17.26( 91.10%) 0.0000 -0.0015 0.2298 0.0003 -0.0111 0.1892 -0.0003 -0.0172 -0.0001 0.0011 -0.9407 -0.0276 -0.0060 -0.1583 0.0114 75. (0.00006) RY ( 8) C 2 s( 90.85%)p 0.03( 2.31%)d 0.08( 6.84%) 76. (0.00003) RY ( 9) C 2 s( 8.01%)p 0.48( 3.81%)d11.01( 88.18%) 77. (0.00002) RY (10) C 2 s( 8.37%)p 0.57( 4.74%)d10.38( 86.89%) 78. (0.00481) RY ( 1) C 3 s( 0.12%)p99.99( 93.24%)d56.92( 6.65%) 0.0000 0.0115 0.0320 -0.0033 0.0001 -0.0366 -0.0161 -0.5780 -0.0270 -0.7720 -0.0005 -0.0011 0.2187 0.0502 0.1269 79. (0.00224) RY ( 2) C 3 s( 0.81%)p99.99( 96.42%)d 3.44( 2.77%) 0.0000 -0.0117 0.0805 -0.0381 -0.0009 -0.0721 0.0260 -0.7851 -0.0143 0.5846 0.0045 0.0048 -0.1102 0.0733 0.1008 80. (0.00068) RY ( 3) C 3 s( 0.18%)p99.99( 19.86%)d99.99( 79.96%) 0.0000 0.0008 0.0387 -0.0165 0.0076 -0.4439 -0.0013 0.0356 0.0014 -0.0144 -0.7251 0.5223 -0.0270 0.0041 -0.0173 81. (0.00046) RY ( 4) C 3 s( 3.44%)p20.09( 69.07%)d 8.00( 27.50%) 0.0000 0.0016 0.1725 -0.0680 -0.0056 -0.8262 -0.0049 0.0835 0.0021 -0.0315 0.5215 -0.0027 -0.0516 0.0142 -0.0098 82. (0.00017) RY ( 5) C 3 s( 87.57%)p 0.05( 4.16%)d 0.09( 8.27%) 0.0000 0.0062 0.8967 -0.2675 -0.0007 0.1693 -0.0185 0.0950 -0.0044 -0.0596 -0.1016 -0.0867 -0.1666 0.1623 0.1037 83. (0.00009) RY ( 6) C 3 s( 10.65%)p 0.17( 1.86%)d 8.21( 87.49%) 84. (0.00003) RY ( 7) C 3 s( 86.73%)p 0.01( 0.90%)d 0.14( 12.37%) 85. (0.00001) RY ( 8) C 3 s( 9.15%)p 0.61( 5.54%)d 9.33( 85.32%) 86. (0.00000) RY ( 9) C 3 s( 0.43%)p21.05( 8.97%)d99.99( 90.61%) 87. (0.00000) RY (10) C 3 s( 1.01%)p 0.16( 0.16%)d98.19( 98.83%) 88. (0.00469) RY ( 1) C 4 s( 0.09%)p99.99( 92.67%)d83.68( 7.24%) 0.0000 -0.0138 0.0223 -0.0133 0.0000 -0.0056 -0.0180 -0.4541 0.0283 0.8482 0.0006 0.0006 0.2321 -0.0460 -0.1282 89. (0.00245) RY ( 2) C 4 s( 0.18%)p99.99( 98.79%)d 5.55( 1.03%) 0.0000 -0.0007 0.0430 -0.0013 0.0002 0.0066 0.0361 -0.8733 0.0208 -0.4728 0.0018 0.0005 -0.0387 -0.0457 -0.0817 90. (0.00061) RY ( 3) C 4 s( 0.00%)p 1.00( 0.01%)d99.99( 99.98%) 0.0000 -0.0001 0.0058 -0.0031 0.0100 0.0042 0.0000 0.0015 -0.0002 0.0014 0.8549 0.5185 -0.0046 -0.0009 0.0038 91. (0.00040) RY ( 4) C 4 s( 0.06%)p99.99( 89.71%)d99.99( 10.23%) 0.0000 0.0000 0.0240 -0.0042 0.0082 0.9471 0.0000 0.0037 -0.0007 0.0094 0.1621 -0.2756 -0.0065 -0.0004 0.0002 92. (0.00014) RY ( 5) C 4 s( 89.69%)p 0.00( 0.09%)d 0.11( 10.22%) 0.0000 0.0045 0.9197 -0.2258 0.0000 -0.0185 0.0155 0.0115 -0.0118 -0.0026 -0.0132 0.0097 0.0949 0.2151 0.2160 93. (0.00012) RY ( 6) C 4 s( 8.80%)p 0.14( 1.23%)d10.23( 89.97%) 0.0000 0.0019 0.2851 -0.0817 0.0001 -0.0091 -0.0225 0.0946 -0.0192 0.0492 -0.0059 0.0060 -0.4964 -0.3691 -0.7190 94. (0.00004) RY ( 7) C 4 s( 98.13%)p 0.00( 0.03%)d 0.02( 1.84%) 95. (0.00000) RY ( 8) C 4 s( 0.33%)p21.20( 7.03%)d99.99( 92.64%) 96. (0.00000) RY ( 9) C 4 s( 2.51%)p 0.54( 1.37%)d38.22( 96.12%) 97. (0.00000) RY (10) C 4 s( 0.27%)p34.44( 9.25%)d99.99( 90.48%) 98. (0.00458) RY ( 1) C 5 s( 0.18%)p99.99( 92.24%)d42.23( 7.58%) 0.0000 -0.0133 0.0372 -0.0154 0.0000 -0.0023 -0.0328 -0.9599 0.0000 0.0000 -0.0002 -0.0001 0.0000 0.1598 0.2242 99. (0.00224) RY ( 2) C 5 s( 0.00%)p 1.00( 98.92%)d 0.01( 1.08%) 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0002 0.0000 0.0000 -0.0415 0.9937 -0.0001 -0.0048 -0.1040 0.0000 0.0000 100. (0.00062) RY ( 3) C 5 s( 0.00%)p 1.00( 1.52%)d64.88( 98.48%) 0.0000 0.0000 0.0001 0.0001 0.0086 -0.1228 0.0000 0.0004 0.0002 -0.0047 -0.0408 -0.9915 0.0007 0.0002 -0.0002 101. (0.00041) RY ( 4) C 5 s( 0.00%)p 1.00( 88.51%)d 0.13( 11.49%) 0.0000 0.0001 -0.0019 0.0022 -0.0095 -0.9407 -0.0001 0.0024 0.0000 0.0004 -0.3134 0.1293 -0.0001 0.0017 -0.0004 102. (0.00012) RY ( 5) C 5 s( 0.00%)p 1.00( 1.15%)d86.06( 98.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0303 0.1028 0.0000 0.0002 0.9942 0.0000 0.0000 103. (0.00011) RY ( 6) C 5 s( 97.93%)p 0.00( 0.08%)d 0.02( 1.99%) 0.0000 0.0057 0.9299 -0.3385 0.0003 0.0028 0.0182 0.0222 0.0000 0.0000 -0.0155 0.0004 0.0000 0.0638 -0.1248 104. (0.00004) RY ( 7) C 5 s( 98.86%)p 0.00( 0.01%)d 0.01( 1.13%) 105. (0.00000) RY ( 8) C 5 s( 0.14%)p52.20( 7.45%)d99.99( 92.41%) 106. (0.00000) RY ( 9) C 5 s( 0.60%)p12.60( 7.52%)d99.99( 91.88%) 107. (0.00000) RY (10) C 5 s( 2.36%)p 1.18( 2.79%)d40.18( 94.85%) 108. (0.00469) RY ( 1) C 6 s( 0.09%)p99.99( 92.67%)d83.70( 7.24%) 0.0000 -0.0138 0.0223 -0.0133 0.0000 -0.0057 -0.0180 -0.4541 -0.0283 -0.8482 0.0003 -0.0004 -0.2321 -0.0460 -0.1282 109. (0.00245) RY ( 2) C 6 s( 0.18%)p99.99( 98.79%)d 5.55( 1.03%) 0.0000 -0.0007 0.0430 -0.0013 0.0000 0.0069 0.0361 -0.8733 -0.0208 0.4728 0.0023 -0.0007 0.0387 -0.0457 -0.0817 110. (0.00062) RY ( 3) C 6 s( 0.01%)p99.99( 4.99%)d99.99( 95.00%) 0.0000 -0.0001 0.0099 -0.0038 -0.0073 0.2232 0.0000 0.0026 0.0004 -0.0042 0.8692 -0.4410 0.0057 -0.0012 0.0036 111. (0.00039) RY ( 4) C 6 s( 0.05%)p99.99( 84.75%)d99.99( 15.20%) 0.0000 0.0000 0.0223 -0.0033 0.0093 0.9205 0.0000 0.0034 0.0006 -0.0089 -0.0399 0.3878 0.0053 -0.0001 -0.0007 112. (0.00014) RY ( 5) C 6 s( 89.69%)p 0.00( 0.09%)d 0.11( 10.22%) 0.0000 0.0045 0.9197 -0.2258 0.0000 -0.0185 0.0155 0.0115 0.0118 0.0026 -0.0120 -0.0104 -0.0949 0.2151 0.2160 113. (0.00012) RY ( 6) C 6 s( 8.80%)p 0.14( 1.23%)d10.23( 89.97%) 0.0000 0.0019 0.2851 -0.0817 0.0000 -0.0092 -0.0225 0.0946 0.0192 -0.0492 -0.0057 -0.0062 0.4964 -0.3691 -0.7190 114. (0.00004) RY ( 7) C 6 s( 98.13%)p 0.00( 0.03%)d 0.02( 1.84%) 115. (0.00000) RY ( 8) C 6 s( 0.33%)p21.20( 7.03%)d99.99( 92.64%) 116. (0.00000) RY ( 9) C 6 s( 2.51%)p 0.54( 1.37%)d38.22( 96.12%) 117. (0.00000) RY (10) C 6 s( 0.27%)p34.40( 9.24%)d99.99( 90.49%) 118. (0.00481) RY ( 1) C 7 s( 0.12%)p99.99( 93.24%)d56.98( 6.65%) 0.0000 0.0115 0.0320 -0.0033 -0.0002 -0.0362 -0.0161 -0.5779 0.0270 0.7721 0.0007 0.0018 -0.2187 0.0502 0.1269 119. (0.00224) RY ( 2) C 7 s( 0.81%)p99.99( 96.42%)d 3.44( 2.78%) 0.0000 -0.0117 0.0805 -0.0381 -0.0010 -0.0709 0.0260 -0.7852 0.0144 -0.5845 0.0106 -0.0012 0.1100 0.0733 0.1008 120. (0.00063) RY ( 3) C 7 s( 0.01%)p 1.00( 4.06%)d23.60( 95.93%) 0.0000 0.0004 0.0078 -0.0044 -0.0112 -0.2011 -0.0001 0.0068 -0.0006 0.0043 -0.8418 -0.5001 0.0187 0.0042 -0.0123 121. (0.00049) RY ( 4) C 7 s( 3.37%)p25.24( 84.94%)d 3.48( 11.70%) 0.0000 0.0017 0.1705 -0.0677 -0.0017 -0.9166 -0.0050 0.0896 -0.0024 0.0339 0.3065 -0.1399 0.0553 0.0139 -0.0147 122. (0.00017) RY ( 5) C 7 s( 87.81%)p 0.05( 4.09%)d 0.09( 8.10%) 0.0000 0.0062 0.8979 -0.2681 -0.0010 0.1669 -0.0185 0.0954 0.0044 0.0597 -0.0830 0.0959 0.1669 0.1622 0.1038 123. (0.00009) RY ( 6) C 7 s( 10.65%)p 0.17( 1.86%)d 8.21( 87.49%) 124. (0.00003) RY ( 7) C 7 s( 86.73%)p 0.01( 0.90%)d 0.14( 12.37%) 125. (0.00001) RY ( 8) C 7 s( 9.15%)p 0.61( 5.54%)d 9.33( 85.32%) 126. (0.00000) RY ( 9) C 7 s( 0.43%)p21.05( 8.97%)d99.99( 90.60%) 127. (0.00000) RY (10) C 7 s( 1.01%)p 0.16( 0.16%)d98.18( 98.83%) 128. (0.00098) RY ( 1) H 8 s(100.00%) -0.0020 1.0000 129. (0.00078) RY ( 1) H 9 s(100.00%) -0.0016 1.0000 130. (0.00075) RY ( 1) H 10 s(100.00%) -0.0015 1.0000 131. (0.00078) RY ( 1) H 11 s(100.00%) -0.0016 1.0000 132. (0.00098) RY ( 1) H 12 s(100.00%) -0.0020 1.0000 133. (0.00458) RY ( 1) N 13 s( 0.00%)p 1.00( 98.65%)d 0.01( 1.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.9932 0.0000 -0.0642 0.0971 0.0000 0.0000 134. (0.00390) RY ( 2) N 13 s( 30.01%)p 1.95( 58.59%)d 0.38( 11.40%) 0.0000 0.0094 0.5476 -0.0144 -0.0080 -0.6606 0.0266 0.3857 0.0000 0.0000 -0.3284 0.0000 0.0000 0.0217 0.0754 135. (0.00138) RY ( 3) N 13 s( 0.69%)p99.99( 86.47%)d18.69( 12.85%) 0.0000 -0.0179 0.0770 -0.0250 -0.0050 0.5168 -0.0142 0.7729 0.0000 0.0000 0.0276 0.0000 0.0000 0.3556 0.0353 136. (0.00057) RY ( 4) N 13 s( 64.63%)p 0.51( 33.05%)d 0.04( 2.32%) 0.0000 0.0151 0.8012 0.0641 0.0044 0.4008 0.0349 -0.4107 0.0000 0.0000 0.0522 0.0000 0.0000 0.1414 -0.0216 137. (0.00030) RY ( 5) N 13 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0225 -0.0359 0.0000 0.6237 0.7805 0.0000 0.0000 138. (0.00003) RY ( 6) N 13 s( 49.80%)p 0.12( 5.92%)d 0.89( 44.28%) 139. (0.00002) RY ( 7) N 13 s( 6.05%)p 1.26( 7.63%)d14.26( 86.32%) 140. (0.00000) RY ( 8) N 13 s( 0.00%)p 1.00( 1.38%)d71.48( 98.62%) 141. (0.00000) RY ( 9) N 13 s( 42.07%)p 0.19( 8.13%)d 1.18( 49.80%) 142. (0.00000) RY (10) N 13 s( 6.71%)p 0.11( 0.74%)d13.79( 92.55%) 143. (0.01160) RY ( 1) N 14 s( 5.87%)p15.48( 90.84%)d 0.56( 3.29%) 0.0000 0.0166 0.2353 0.0553 -0.0010 -0.0969 0.0386 -0.9474 0.0000 0.0000 0.1734 0.0000 0.0000 0.0514 -0.0141 144. (0.00813) RY ( 2) N 14 s( 0.00%)p 1.00( 0.34%)d99.99( 99.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0449 -0.0372 0.0000 0.1811 0.9817 0.0000 0.0000 145. (0.00601) RY ( 3) N 14 s( 11.31%)p 3.20( 36.25%)d 4.63( 52.43%) 0.0000 -0.0077 0.3363 0.0004 0.0486 0.5891 0.0092 -0.1142 0.0000 0.0000 -0.6642 0.0000 0.0000 -0.2844 0.0480 146. (0.00171) RY ( 4) N 14 s( 20.66%)p 1.89( 39.14%)d 1.95( 40.20%) 0.0000 0.0058 -0.2381 0.3872 0.0024 -0.6198 -0.0072 -0.0844 0.0000 0.0000 -0.5087 0.0000 0.0000 -0.3616 -0.1113 147. (0.00017) RY ( 5) N 14 s( 0.00%)p 1.00( 93.95%)d 0.06( 6.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0084 0.9693 0.0000 -0.2325 0.0800 0.0000 0.0000 148. (0.00013) RY ( 6) N 14 s( 76.32%)p 0.11( 8.43%)d 0.20( 15.25%) 0.0000 -0.0143 0.7222 0.4914 0.0046 -0.1173 0.0072 0.2654 0.0000 0.0000 0.3106 0.0000 0.0000 -0.2289 -0.0606 149. (0.00006) RY ( 7) N 14 s( 58.15%)p 0.42( 24.68%)d 0.30( 17.17%) 150. (0.00000) RY ( 8) N 14 s( 0.00%)p 1.00( 5.90%)d15.93( 94.10%) 151. (0.00000) RY ( 9) N 14 s( 24.91%)p 0.00( 0.06%)d 3.01( 75.04%) 152. (0.00000) RY (10) N 14 s( 2.89%)p 0.27( 0.78%)d33.39( 96.34%) 153. (0.00545) RY ( 1) N 15 s( 0.00%)p 1.00( 95.69%)d 0.04( 4.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0316 0.9777 0.0000 -0.0384 -0.2039 0.0000 0.0000 154. (0.00259) RY ( 2) N 15 s( 5.53%)p16.50( 91.33%)d 0.57( 3.13%) 0.0000 0.0089 0.2341 0.0219 0.0398 -0.8924 -0.0258 0.3386 0.0000 0.0000 0.1645 0.0000 0.0000 0.0654 0.0008 155. (0.00098) RY ( 3) N 15 s( 65.60%)p 0.51( 33.22%)d 0.02( 1.18%) 0.0000 0.0355 0.7970 0.1396 -0.0205 0.3620 -0.0578 0.4443 0.0000 0.0000 -0.1061 0.0000 0.0000 -0.0084 0.0218 156. (0.00001) RY ( 4) N 15 s( 42.81%)p 0.42( 17.95%)d 0.92( 39.24%) 157. (0.00000) RY ( 5) N 15 s( 50.13%)p 0.82( 41.04%)d 0.18( 8.83%) 158. (0.00000) RY ( 6) N 15 s( 30.48%)p 0.15( 4.67%)d 2.13( 64.86%) 159. (0.00000) RY ( 7) N 15 s( 0.00%)p 1.00( 4.22%)d22.69( 95.78%) 160. (0.00000) RY ( 8) N 15 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 161. (0.00000) RY ( 9) N 15 s( 2.83%)p 2.80( 7.91%)d31.60( 89.27%) 162. (0.00000) RY (10) N 15 s( 2.35%)p 2.12( 4.97%)d39.47( 92.68%) 163. (0.00194) RY ( 1) H 16 s(100.00%) -0.0046 1.0000 164. (0.00194) RY ( 1) H 17 s(100.00%) -0.0046 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 11. LP ( 1) N 13 -- -- 90.0 320.1 -- -- -- -- 12. LP ( 2) N 13 -- -- 179.0 109.5 -- -- -- -- 13. LP ( 1) N 15 -- -- 90.0 77.8 -- -- -- -- 15. BD ( 1) C 1- N 13 90.0 18.6 -- -- -- 90.0 193.2 5.4 18. BD ( 1) C 2- C 3 30.5 270.0 29.0 270.5 1.5 -- -- -- 19. BD ( 2) C 2- C 3 30.5 270.0 89.5 180.6 89.3 90.9 179.8 89.1 20. BD ( 1) C 2- C 7 149.5 270.0 151.0 270.3 1.5 -- -- -- 21. BD ( 1) C 3- C 4 89.9 270.0 88.3 270.1 1.6 88.4 90.0 1.7 23. BD ( 1) C 4- C 5 149.9 270.0 148.1 270.2 1.8 28.3 89.8 1.8 24. BD ( 2) C 4- C 5 149.9 270.0 90.9 180.1 89.2 89.5 179.3 89.2 26. BD ( 1) C 5- C 6 149.9 90.0 151.7 89.9 1.8 31.9 270.1 1.8 28. BD ( 1) C 6- C 7 89.9 90.0 91.6 89.9 1.7 91.7 270.1 1.6 29. BD ( 2) C 6- C 7 89.9 90.0 89.9 0.6 89.4 89.6 180.6 89.4 32. BD ( 1) N 13- N 14 90.0 83.3 -- -- -- 90.0 260.9 2.4 33. BD ( 1) N 14- N 15 90.0 76.9 90.0 93.1 16.2 90.0 241.2 15.7 34. BD ( 2) N 14- N 15 90.0 76.9 1.0 76.9 89.0 178.8 256.8 88.8 35. BD ( 3) N 14- N 15 90.0 76.9 90.0 1.5 75.4 90.0 332.1 75.2 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. N 15:- N 14-: N 13 59.6/40.4 3.9711 34 12 54 55 12 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 11. LP ( 1) N 13 36. BD*( 1) C 1- C 2 0.87 0.80 0.024 11. LP ( 1) N 13 37. BD*( 1) C 1- N 13 1.94 0.68 0.033 11. LP ( 1) N 13 38. BD*( 1) C 1- H 16 0.95 0.83 0.025 11. LP ( 1) N 13 39. BD*( 1) C 1- H 17 0.95 0.83 0.025 11. LP ( 1) N 13 54. BD*( 1) N 13- N 14 0.89 0.93 0.026 11. LP ( 1) N 13 55. BD*( 1) N 14- N 15 12.45 1.09 0.104 11. LP ( 1) N 13 57. BD*( 3) N 14- N 15 12.85 0.42 0.066 11. LP ( 1) N 13 59. RY ( 2) C 1 0.95 1.55 0.034 11. LP ( 1) N 13 143. RY ( 1) N 14 2.84 1.52 0.059 11. LP ( 1) N 13 145. RY ( 3) N 14 2.20 1.95 0.058 12. LP ( 2) N 13 38. BD*( 1) C 1- H 16 5.57 0.66 0.054 12. LP ( 2) N 13 39. BD*( 1) C 1- H 17 5.57 0.66 0.054 12. LP ( 2) N 13 56. BD*( 2) N 14- N 15 142.44 0.19 0.148 12. LP ( 2) N 13 61. RY ( 4) C 1 1.18 2.19 0.045 12. LP ( 2) N 13 133. RY ( 1) N 13 1.11 1.03 0.030 12. LP ( 2) N 13 137. RY ( 5) N 13 0.83 2.23 0.039 12. LP ( 2) N 13 140. RY ( 8) N 13 0.68 2.16 0.034 12. LP ( 2) N 13 144. RY ( 2) N 14 6.01 2.40 0.107 12. LP ( 2) N 13 147. RY ( 5) N 14 1.42 1.00 0.034 13. LP ( 1) N 15 54. BD*( 1) N 13- N 14 13.12 1.04 0.104 13. LP ( 1) N 15 143. RY ( 1) N 14 9.47 1.62 0.111 14. BD ( 1) C 1- C 2 40. BD*( 1) C 2- C 3 1.31 1.13 0.034 14. BD ( 1) C 1- C 2 42. BD*( 1) C 2- C 7 1.31 1.13 0.034 14. BD ( 1) C 1- C 2 43. BD*( 1) C 3- C 4 1.81 1.13 0.041 14. BD ( 1) C 1- C 2 50. BD*( 1) C 6- C 7 1.81 1.13 0.041 14. BD ( 1) C 1- C 2 54. BD*( 1) N 13- N 14 2.21 1.10 0.044 14. BD ( 1) C 1- C 2 78. RY ( 1) C 3 1.33 1.81 0.044 14. BD ( 1) C 1- C 2 118. RY ( 1) C 7 1.33 1.81 0.044 14. BD ( 1) C 1- C 2 134. RY ( 2) N 13 0.84 1.52 0.032 14. BD ( 1) C 1- C 2 135. RY ( 3) N 13 0.81 1.76 0.034 15. BD ( 1) C 1- N 13 41. BD*( 2) C 2- C 3 2.43 0.64 0.035 15. BD ( 1) C 1- N 13 55. BD*( 1) N 14- N 15 2.54 1.31 0.051 15. BD ( 1) C 1- N 13 57. BD*( 3) N 14- N 15 13.95 0.64 0.084 15. BD ( 1) C 1- N 13 70. RY ( 3) C 2 1.25 1.42 0.038 15. BD ( 1) C 1- N 13 145. RY ( 3) N 14 3.22 2.17 0.075 16. BD ( 1) C 1- H 16 40. BD*( 1) C 2- C 3 2.89 1.07 0.050 16. BD ( 1) C 1- H 16 41. BD*( 2) C 2- C 3 1.09 0.53 0.021 16. BD ( 1) C 1- H 16 69. RY ( 2) C 2 0.63 1.51 0.027 16. BD ( 1) C 1- H 16 133. RY ( 1) N 13 0.72 1.30 0.027 17. BD ( 1) C 1- H 17 41. BD*( 2) C 2- C 3 0.84 0.53 0.019 17. BD ( 1) C 1- H 17 42. BD*( 1) C 2- C 7 2.89 1.07 0.050 17. BD ( 1) C 1- H 17 69. RY ( 2) C 2 0.63 1.51 0.027 17. BD ( 1) C 1- H 17 133. RY ( 1) N 13 0.72 1.30 0.027 18. BD ( 1) C 2- C 3 36. BD*( 1) C 1- C 2 1.15 1.00 0.030 18. BD ( 1) C 2- C 3 38. BD*( 1) C 1- H 16 0.52 1.03 0.021 18. BD ( 1) C 2- C 3 42. BD*( 1) C 2- C 7 2.30 1.16 0.046 18. BD ( 1) C 2- C 3 43. BD*( 1) C 3- C 4 1.70 1.17 0.040 18. BD ( 1) C 2- C 3 44. BD*( 1) C 3- H 12 1.05 1.06 0.030 18. BD ( 1) C 2- C 3 47. BD*( 1) C 4- H 11 1.72 1.07 0.038 18. BD ( 1) C 2- C 3 53. BD*( 1) C 7- H 8 1.82 1.06 0.039 18. BD ( 1) C 2- C 3 58. RY ( 1) C 1 1.03 1.57 0.036 18. BD ( 1) C 2- C 3 88. RY ( 1) C 4 1.08 1.85 0.040 18. BD ( 1) C 2- C 3 89. RY ( 2) C 4 0.92 1.30 0.031 18. BD ( 1) C 2- C 3 118. RY ( 1) C 7 0.71 1.84 0.032 19. BD ( 2) C 2- C 3 37. BD*( 1) C 1- N 13 6.22 0.54 0.052 19. BD ( 2) C 2- C 3 38. BD*( 1) C 1- H 16 0.96 0.69 0.023 19. BD ( 2) C 2- C 3 46. BD*( 2) C 4- C 5 20.19 0.28 0.067 19. BD ( 2) C 2- C 3 51. BD*( 2) C 6- C 7 20.44 0.28 0.068 19. BD ( 2) C 2- C 3 81. RY ( 4) C 3 0.53 1.22 0.023 19. BD ( 2) C 2- C 3 91. RY ( 4) C 4 1.53 0.95 0.034 19. BD ( 2) C 2- C 3 120. RY ( 3) C 7 0.69 2.14 0.034 19. BD ( 2) C 2- C 3 121. RY ( 4) C 7 0.94 1.00 0.027 20. BD ( 1) C 2- C 7 36. BD*( 1) C 1- C 2 1.16 1.00 0.030 20. BD ( 1) C 2- C 7 39. BD*( 1) C 1- H 17 0.52 1.03 0.021 20. BD ( 1) C 2- C 7 40. BD*( 1) C 2- C 3 2.30 1.16 0.046 20. BD ( 1) C 2- C 7 44. BD*( 1) C 3- H 12 1.82 1.06 0.039 20. BD ( 1) C 2- C 7 50. BD*( 1) C 6- C 7 1.70 1.17 0.040 20. BD ( 1) C 2- C 7 52. BD*( 1) C 6- H 9 1.72 1.07 0.038 20. BD ( 1) C 2- C 7 53. BD*( 1) C 7- H 8 1.05 1.06 0.030 20. BD ( 1) C 2- C 7 58. RY ( 1) C 1 1.03 1.57 0.036 20. BD ( 1) C 2- C 7 78. RY ( 1) C 3 0.71 1.84 0.032 20. BD ( 1) C 2- C 7 108. RY ( 1) C 6 1.08 1.85 0.040 20. BD ( 1) C 2- C 7 109. RY ( 2) C 6 0.92 1.30 0.031 21. BD ( 1) C 3- C 4 36. BD*( 1) C 1- C 2 2.87 1.00 0.048 21. BD ( 1) C 3- C 4 40. BD*( 1) C 2- C 3 1.84 1.16 0.041 21. BD ( 1) C 3- C 4 44. BD*( 1) C 3- H 12 1.07 1.06 0.030 21. BD ( 1) C 3- C 4 45. BD*( 1) C 4- C 5 1.53 1.16 0.038 21. BD ( 1) C 3- C 4 47. BD*( 1) C 4- H 11 1.00 1.07 0.029 21. BD ( 1) C 3- C 4 49. BD*( 1) C 5- H 10 1.87 1.07 0.040 21. BD ( 1) C 3- C 4 68. RY ( 1) C 2 1.42 1.87 0.046 21. BD ( 1) C 3- C 4 69. RY ( 2) C 2 1.11 1.60 0.038 21. BD ( 1) C 3- C 4 98. RY ( 1) C 5 0.92 1.85 0.037 21. BD ( 1) C 3- C 4 99. RY ( 2) C 5 0.86 1.30 0.030 22. BD ( 1) C 3- H 12 40. BD*( 1) C 2- C 3 0.56 1.06 0.022 22. BD ( 1) C 3- H 12 42. BD*( 1) C 2- C 7 3.56 1.06 0.055 22. BD ( 1) C 3- H 12 43. BD*( 1) C 3- C 4 0.50 1.07 0.021 22. BD ( 1) C 3- H 12 45. BD*( 1) C 4- C 5 3.04 1.06 0.051 22. BD ( 1) C 3- H 12 68. RY ( 1) C 2 1.19 1.77 0.041 22. BD ( 1) C 3- H 12 88. RY ( 1) C 4 0.94 1.75 0.036 23. BD ( 1) C 4- C 5 43. BD*( 1) C 3- C 4 1.53 1.17 0.038 23. BD ( 1) C 4- C 5 44. BD*( 1) C 3- H 12 1.92 1.06 0.040 23. BD ( 1) C 4- C 5 47. BD*( 1) C 4- H 11 1.02 1.07 0.029 23. BD ( 1) C 4- C 5 48. BD*( 1) C 5- C 6 1.49 1.16 0.037 23. BD ( 1) C 4- C 5 49. BD*( 1) C 5- H 10 1.00 1.07 0.029 23. BD ( 1) C 4- C 5 52. BD*( 1) C 6- H 9 1.90 1.07 0.040 23. BD ( 1) C 4- C 5 78. RY ( 1) C 3 0.82 1.84 0.035 23. BD ( 1) C 4- C 5 79. RY ( 2) C 3 1.10 1.38 0.035 23. BD ( 1) C 4- C 5 108. RY ( 1) C 6 0.92 1.85 0.037 23. BD ( 1) C 4- C 5 109. RY ( 2) C 6 0.94 1.30 0.031 24. BD ( 2) C 4- C 5 41. BD*( 2) C 2- C 3 20.75 0.28 0.068 24. BD ( 2) C 4- C 5 51. BD*( 2) C 6- C 7 20.20 0.28 0.067 24. BD ( 2) C 4- C 5 81. RY ( 4) C 3 1.82 1.22 0.042 24. BD ( 2) C 4- C 5 111. RY ( 4) C 6 1.87 1.02 0.039 25. BD ( 1) C 4- H 11 40. BD*( 1) C 2- C 3 3.23 1.06 0.052 25. BD ( 1) C 4- H 11 48. BD*( 1) C 5- C 6 3.08 1.06 0.051 25. BD ( 1) C 4- H 11 78. RY ( 1) C 3 0.82 1.74 0.034 25. BD ( 1) C 4- H 11 98. RY ( 1) C 5 0.92 1.75 0.036 26. BD ( 1) C 5- C 6 45. BD*( 1) C 4- C 5 1.49 1.16 0.037 26. BD ( 1) C 5- C 6 47. BD*( 1) C 4- H 11 1.90 1.07 0.040 26. BD ( 1) C 5- C 6 49. BD*( 1) C 5- H 10 1.00 1.07 0.029 26. BD ( 1) C 5- C 6 50. BD*( 1) C 6- C 7 1.53 1.17 0.038 26. BD ( 1) C 5- C 6 52. BD*( 1) C 6- H 9 1.02 1.07 0.029 26. BD ( 1) C 5- C 6 53. BD*( 1) C 7- H 8 1.92 1.06 0.040 26. BD ( 1) C 5- C 6 88. RY ( 1) C 4 0.92 1.85 0.037 26. BD ( 1) C 5- C 6 89. RY ( 2) C 4 0.94 1.30 0.031 26. BD ( 1) C 5- C 6 118. RY ( 1) C 7 0.82 1.84 0.035 26. BD ( 1) C 5- C 6 119. RY ( 2) C 7 1.10 1.38 0.035 27. BD ( 1) C 5- H 10 43. BD*( 1) C 3- C 4 3.10 1.07 0.051 27. BD ( 1) C 5- H 10 50. BD*( 1) C 6- C 7 3.10 1.07 0.051 27. BD ( 1) C 5- H 10 88. RY ( 1) C 4 0.92 1.75 0.036 27. BD ( 1) C 5- H 10 108. RY ( 1) C 6 0.92 1.75 0.036 28. BD ( 1) C 6- C 7 36. BD*( 1) C 1- C 2 2.87 1.00 0.048 28. BD ( 1) C 6- C 7 42. BD*( 1) C 2- C 7 1.84 1.16 0.041 28. BD ( 1) C 6- C 7 48. BD*( 1) C 5- C 6 1.53 1.16 0.038 28. BD ( 1) C 6- C 7 49. BD*( 1) C 5- H 10 1.87 1.07 0.040 28. BD ( 1) C 6- C 7 52. BD*( 1) C 6- H 9 1.00 1.07 0.029 28. BD ( 1) C 6- C 7 53. BD*( 1) C 7- H 8 1.07 1.06 0.030 28. BD ( 1) C 6- C 7 68. RY ( 1) C 2 1.42 1.87 0.046 28. BD ( 1) C 6- C 7 69. RY ( 2) C 2 1.11 1.60 0.038 28. BD ( 1) C 6- C 7 98. RY ( 1) C 5 0.92 1.85 0.037 28. BD ( 1) C 6- C 7 99. RY ( 2) C 5 0.86 1.30 0.030 29. BD ( 2) C 6- C 7 41. BD*( 2) C 2- C 3 20.75 0.28 0.068 29. BD ( 2) C 6- C 7 46. BD*( 2) C 4- C 5 20.42 0.28 0.068 29. BD ( 2) C 6- C 7 70. RY ( 3) C 2 0.54 1.06 0.021 29. BD ( 2) C 6- C 7 101. RY ( 4) C 5 1.75 0.97 0.037 30. BD ( 1) C 6- H 9 42. BD*( 1) C 2- C 7 3.23 1.06 0.052 30. BD ( 1) C 6- H 9 45. BD*( 1) C 4- C 5 3.08 1.06 0.051 30. BD ( 1) C 6- H 9 98. RY ( 1) C 5 0.92 1.75 0.036 30. BD ( 1) C 6- H 9 118. RY ( 1) C 7 0.82 1.74 0.034 31. BD ( 1) C 7- H 8 40. BD*( 1) C 2- C 3 3.56 1.06 0.055 31. BD ( 1) C 7- H 8 42. BD*( 1) C 2- C 7 0.56 1.06 0.022 31. BD ( 1) C 7- H 8 48. BD*( 1) C 5- C 6 3.04 1.06 0.051 31. BD ( 1) C 7- H 8 50. BD*( 1) C 6- C 7 0.50 1.07 0.021 31. BD ( 1) C 7- H 8 68. RY ( 1) C 2 1.19 1.77 0.041 31. BD ( 1) C 7- H 8 108. RY ( 1) C 6 0.94 1.75 0.036 32. BD ( 1) N 13- N 14 36. BD*( 1) C 1- C 2 0.73 1.36 0.028 32. BD ( 1) N 13- N 14 55. BD*( 1) N 14- N 15 2.57 1.64 0.058 32. BD ( 1) N 13- N 14 60. RY ( 3) C 1 0.71 1.66 0.031 32. BD ( 1) N 13- N 14 70. RY ( 3) C 2 0.57 1.75 0.028 32. BD ( 1) N 13- N 14 155. RY ( 3) N 15 0.92 2.32 0.041 33. BD ( 1) N 14- N 15 54. BD*( 1) N 13- N 14 2.41 1.54 0.054 34. BD ( 2) N 14- N 15 56. BD*( 2) N 14- N 15 5.95 0.43 0.045 34. BD ( 2) N 14- N 15 133. RY ( 1) N 13 2.22 1.26 0.047 35. BD ( 3) N 14- N 15 37. BD*( 1) C 1- N 13 4.87 0.79 0.055 35. BD ( 3) N 14- N 15 54. BD*( 1) N 13- N 14 1.19 1.04 0.031 35. BD ( 3) N 14- N 15 57. BD*( 3) N 14- N 15 0.90 0.52 0.019 35. BD ( 3) N 14- N 15 134. RY ( 2) N 13 1.88 1.46 0.047 35. BD ( 3) N 14- N 15 135. RY ( 3) N 13 0.59 1.70 0.028 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H7N3) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.24030 2. CR ( 1) C 2 2.00000 -10.20317 3. CR ( 1) C 3 2.00000 -10.19464 4. CR ( 1) C 4 2.00000 -10.19382 5. CR ( 1) C 5 2.00000 -10.19411 6. CR ( 1) C 6 2.00000 -10.19382 7. CR ( 1) C 7 2.00000 -10.19464 8. CR ( 1) N 13 2.00000 -14.38418 9. CR ( 1) N 14 2.00000 -14.51508 10. CR ( 1) N 15 2.00000 -14.40766 11. LP ( 1) N 13 1.79838 -0.38774 57(v),55(v),143(v),145(v) 37(g),59(v),38(v),39(v) 54(g),36(v) 12. LP ( 2) N 13 1.47313 -0.21868 56(v),144(v),38(v),39(v) 147(v),61(v),133(g),137(g) 140(g) 13. LP ( 1) N 15 1.97314 -0.49486 54(v),143(v) 14. BD ( 1) C 1- C 2 1.97736 -0.55160 54(v),43(v),50(v),78(v) 118(v),40(g),42(g),134(v) 135(v) 15. BD ( 1) C 1- N 13 1.91971 -0.60620 57(v),145(v),55(v),41(v) 70(v) 16. BD ( 1) C 1- H 16 1.98226 -0.49200 40(v),41(v),133(v),69(v) 17. BD ( 1) C 1- H 17 1.98226 -0.49200 42(v),41(v),133(v),69(v) 18. BD ( 1) C 2- C 3 1.97688 -0.58489 42(g),53(v),47(v),43(g) 36(g),88(v),44(g),58(v) 89(v),118(v),38(v) 19. BD ( 2) C 2- C 3 1.65635 -0.24580 51(v),46(v),37(v),91(v) 38(v),121(v),120(v),81(g) 20. BD ( 1) C 2- C 7 1.97688 -0.58490 40(g),44(v),52(v),50(g) 36(g),108(v),53(g),58(v) 109(v),78(v),39(v) 21. BD ( 1) C 3- C 4 1.98039 -0.58368 36(v),49(v),40(g),45(g) 68(v),69(v),44(g),47(g) 98(v),99(v) 22. BD ( 1) C 3- H 12 1.98278 -0.48344 42(v),45(v),68(v),88(v) 40(g),43(g) 23. BD ( 1) C 4- C 5 1.98169 -0.58367 44(v),52(v),43(g),48(g) 79(v),47(g),49(g),109(v) 108(v),78(v) 24. BD ( 2) C 4- C 5 1.65687 -0.24565 41(v),51(v),111(v),81(v) 25. BD ( 1) C 4- H 11 1.98331 -0.48320 40(v),48(v),98(v),78(v) 26. BD ( 1) C 5- C 6 1.98169 -0.58367 53(v),47(v),50(g),45(g) 119(v),52(g),49(g),89(v) 88(v),118(v) 27. BD ( 1) C 5- H 10 1.98343 -0.48354 43(v),50(v),88(v),108(v) 28. BD ( 1) C 6- C 7 1.98039 -0.58368 36(v),49(v),42(g),48(g) 68(v),69(v),53(g),52(g) 98(v),99(v) 29. BD ( 2) C 6- C 7 1.66114 -0.24629 41(v),46(v),101(v),70(v) 30. BD ( 1) C 6- H 9 1.98331 -0.48320 42(v),45(v),98(v),118(v) 31. BD ( 1) C 7- H 8 1.98278 -0.48344 40(v),48(v),68(v),108(v) 42(g),50(g) 32. BD ( 1) N 13- N 14 1.99305 -0.94068 55(g),155(v),36(v),60(v) 70(r) 33. BD ( 1) N 14- N 15 1.99788 -0.99309 54(g) 34. BD ( 2) N 14- N 15 1.99580 -0.45400 56(g),133(v) 35. BD ( 3) N 14- N 15 1.98706 -0.49020 37(v),134(v),54(g),57(g) 135(v) ------ non-Lewis ---------------------------------- 36. BD*( 1) C 1- C 2 0.02063 0.41665 37. BD*( 1) C 1- N 13 0.03835 0.29519 38. BD*( 1) C 1- H 16 0.01752 0.44614 39. BD*( 1) C 1- H 17 0.01752 0.44614 40. BD*( 1) C 2- C 3 0.02177 0.57762 41. BD*( 2) C 2- C 3 0.35137 0.03703 42. BD*( 1) C 2- C 7 0.02177 0.57762 43. BD*( 1) C 3- C 4 0.01332 0.58340 44. BD*( 1) C 3- H 12 0.01237 0.47795 45. BD*( 1) C 4- C 5 0.01446 0.58032 46. BD*( 2) C 4- C 5 0.32817 0.03480 47. BD*( 1) C 4- H 11 0.01173 0.48423 48. BD*( 1) C 5- C 6 0.01446 0.58032 49. BD*( 1) C 5- H 10 0.01186 0.48475 50. BD*( 1) C 6- C 7 0.01332 0.58340 51. BD*( 2) C 6- C 7 0.32304 0.03512 52. BD*( 1) C 6- H 9 0.01173 0.48423 53. BD*( 1) C 7- H 8 0.01237 0.47795 54. BD*( 1) N 13- N 14 0.02635 0.54595 55. BD*( 1) N 14- N 15 0.03412 0.70292 56. BD*( 2) N 14- N 15 0.50217 -0.02516 57. BD*( 3) N 14- N 15 0.21378 0.03311 58. RY ( 1) C 1 0.00373 0.98897 59. RY ( 2) C 1 0.00282 1.16046 60. RY ( 3) C 1 0.00125 0.71824 61. RY ( 4) C 1 0.00087 1.96901 62. RY ( 5) C 1 0.00048 2.08422 63. RY ( 6) C 1 0.00013 0.96060 64. RY ( 7) C 1 0.00004 2.71176 65. RY ( 8) C 1 0.00002 2.02034 66. RY ( 9) C 1 0.00001 3.05264 67. RY (10) C 1 0.00001 2.51753 68. RY ( 1) C 2 0.00507 1.29130 69. RY ( 2) C 2 0.00348 1.01935 70. RY ( 3) C 2 0.00279 0.81026 71. RY ( 4) C 2 0.00069 1.93778 72. RY ( 5) C 2 0.00029 1.51360 73. RY ( 6) C 2 0.00022 2.35022 74. RY ( 7) C 2 0.00012 1.85549 75. RY ( 8) C 2 0.00006 3.83567 76. RY ( 9) C 2 0.00003 2.24301 77. RY (10) C 2 0.00002 2.42915 78. RY ( 1) C 3 0.00481 1.25411 79. RY ( 2) C 3 0.00224 0.79232 80. RY ( 3) C 3 0.00068 1.67619 81. RY ( 4) C 3 0.00046 0.97282 82. RY ( 5) C 3 0.00017 1.09801 83. RY ( 6) C 3 0.00009 2.37636 84. RY ( 7) C 3 0.00003 3.87400 85. RY ( 8) C 3 0.00001 2.31522 86. RY ( 9) C 3 0.00000 1.87669 87. RY (10) C 3 0.00000 2.29568 88. RY ( 1) C 4 0.00469 1.26395 89. RY ( 2) C 4 0.00245 0.71850 90. RY ( 3) C 4 0.00061 1.94566 91. RY ( 4) C 4 0.00040 0.70856 92. RY ( 5) C 4 0.00014 1.13685 93. RY ( 6) C 4 0.00012 2.22634 94. RY ( 7) C 4 0.00004 4.21596 95. RY ( 8) C 4 0.00000 2.14788 96. RY ( 9) C 4 0.00000 2.28372 97. RY (10) C 4 0.00000 1.76802 98. RY ( 1) C 5 0.00458 1.26832 99. RY ( 2) C 5 0.00224 0.71522 100. RY ( 3) C 5 0.00062 1.92095 101. RY ( 4) C 5 0.00041 0.72677 102. RY ( 5) C 5 0.00012 2.34963 103. RY ( 6) C 5 0.00011 1.00493 104. RY ( 7) C 5 0.00004 4.21454 105. RY ( 8) C 5 0.00000 2.14357 106. RY ( 9) C 5 0.00000 1.87816 107. RY (10) C 5 0.00000 2.16474 108. RY ( 1) C 6 0.00469 1.26395 109. RY ( 2) C 6 0.00245 0.71850 110. RY ( 3) C 6 0.00062 1.87784 111. RY ( 4) C 6 0.00039 0.77621 112. RY ( 5) C 6 0.00014 1.13685 113. RY ( 6) C 6 0.00012 2.22633 114. RY ( 7) C 6 0.00004 4.21596 115. RY ( 8) C 6 0.00000 2.14789 116. RY ( 9) C 6 0.00000 2.28372 117. RY (10) C 6 0.00000 1.76811 118. RY ( 1) C 7 0.00481 1.25416 119. RY ( 2) C 7 0.00224 0.79242 120. RY ( 3) C 7 0.00063 1.89241 121. RY ( 4) C 7 0.00049 0.75773 122. RY ( 5) C 7 0.00017 1.09707 123. RY ( 6) C 7 0.00009 2.37635 124. RY ( 7) C 7 0.00003 3.87387 125. RY ( 8) C 7 0.00001 2.31527 126. RY ( 9) C 7 0.00000 1.87669 127. RY (10) C 7 0.00000 2.29569 128. RY ( 1) H 8 0.00098 0.58735 129. RY ( 1) H 9 0.00078 0.57824 130. RY ( 1) H 10 0.00075 0.57815 131. RY ( 1) H 11 0.00078 0.57824 132. RY ( 1) H 12 0.00098 0.58735 133. RY ( 1) N 13 0.00458 0.80897 134. RY ( 2) N 13 0.00390 0.96871 135. RY ( 3) N 13 0.00138 1.20535 136. RY ( 4) N 13 0.00057 1.46924 137. RY ( 5) N 13 0.00030 2.01132 138. RY ( 6) N 13 0.00003 2.98521 139. RY ( 7) N 13 0.00002 2.38680 140. RY ( 8) N 13 0.00000 1.93923 141. RY ( 9) N 13 0.00000 2.83596 142. RY (10) N 13 0.00000 1.97396 143. RY ( 1) N 14 0.01160 1.12997 144. RY ( 2) N 14 0.00813 2.18507 145. RY ( 3) N 14 0.00601 1.56265 146. RY ( 4) N 14 0.00171 1.83189 147. RY ( 5) N 14 0.00017 0.78347 148. RY ( 6) N 14 0.00013 2.55157 149. RY ( 7) N 14 0.00006 1.91823 150. RY ( 8) N 14 0.00000 1.60041 151. RY ( 9) N 14 0.00000 2.89508 152. RY (10) N 14 0.00000 1.71717 153. RY ( 1) N 15 0.00545 0.74660 154. RY ( 2) N 15 0.00259 0.78272 155. RY ( 3) N 15 0.00098 1.38138 156. RY ( 4) N 15 0.00001 1.93920 157. RY ( 5) N 15 0.00000 2.07191 158. RY ( 6) N 15 0.00000 2.25365 159. RY ( 7) N 15 0.00000 2.01737 160. RY ( 8) N 15 0.00000 1.76771 161. RY ( 9) N 15 0.00000 2.02721 162. RY (10) N 15 0.00000 1.83911 163. RY ( 1) H 16 0.00194 0.64252 164. RY ( 1) H 17 0.00194 0.64252 ------------------------------- Total Lewis 67.84791 ( 96.9256%) Valence non-Lewis 2.03217 ( 2.9031%) Rydberg non-Lewis 0.11992 ( 0.1713%) ------------------------------- Total unit 1 70.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 13 2 15 1 END BOND S 1 2 S 1 13 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 T 14 15 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 Cs symmetry, 2 symmetry operator(s), 2 unique atom permutation(s) 4 initial TOPO matrices: NLS = 1; NBI = 2; SYM = 1 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 4/4 0.08417753 4 16 0 268 0 2.589 1.299 2 68/224 0.07511230 69 1172 -18 290 0 0.551 0.167 3 80/542 0.07510688 51 5582 -36 268 0 0.008 0.002 QPNRT(80/542): D(0)=0.11458014; D(w)=0.07510688; dbmax=0.008; dbrms=0.002 Timing(sec): search=39.49; Gram matrix=5.97; minimize=0.35; other=0.54 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 1 0 0 1 1 2. C 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 3. C 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 0 0 5. C 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 0 0 6. C 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 0 7. C 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 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. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13. N 1 0 0 0 0 0 0 0 0 0 0 0 2 1 0 0 0 14. N 0 0 0 0 0 0 0 0 0 0 0 0 1 0 3 0 0 15. N 0 0 0 0 0 0 0 0 0 0 0 0 0 3 1 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 5.98 2 5.98 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7) 3 5.03 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), N 13- N 14, ( N 14- N 15), ( N 13), N 15 4 5.03 N 13- N 14, ( N 14- N 15), ( N 13), N 15 5 4.59 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), N 13- N 15, ( N 14- N 15), ( N 13), N 14 6 4.59 N 13- N 15, ( N 14- N 15), ( N 13), N 14 7 4.24 N 13- N 14, N 13- N 15, ( N 14- N 15), ( N 14- N 15), ( N 13), ( N 13), N 14, N 15 8 4.24 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), N 13- N 14, N 13- N 15, ( N 14- N 15), ( N 14- N 15), ( N 13), ( N 13), N 14, N 15 9 3.99 N 13- N 14, N 13- N 14, ( N 14- N 15), ( N 14- N 15), ( N 13), ( N 13), N 15, N 15 10 3.99 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), N 13- N 14, N 13- N 14, ( N 14- N 15), ( N 14- N 15), ( N 13), ( N 13), N 15, N 15 11 3.80 N 13- N 15, N 13- N 15, ( N 14- N 15), ( N 14- N 15), ( N 13), ( N 13), N 14, N 14 12 3.80 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), N 13- N 15, N 13- N 15, ( N 14- N 15), ( N 14- N 15), ( N 13), ( N 13), N 14, N 14 13 3.55 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), N 13- N 14, N 13- N 15, ( N 14- N 15), ( N 14- N 15), ( N 13), ( N 13), N 14, N 15 14 3.55 N 13- N 14, N 13- N 15, ( N 14- N 15), ( N 14- N 15), ( N 13), ( N 13), N 14, N 15 15 1.73 C 1- N 13, ( C 1- H 16), ( N 13), H 16 16 1.73 C 1- N 13, ( C 1- H 17), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( N 13), H 17 17 1.73 C 1- N 13, ( C 1- H 17), ( N 13), H 17 18 1.73 C 1- N 13, ( C 1- H 16), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( N 13), H 16 19 1.30 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( N 13- N 14), N 13- N 15, N 14, ( N 15) 20 1.30 ( N 13- N 14), N 13- N 15, N 14, ( N 15) 21 1.09 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4 22 1.09 ( C 1- C 2), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), C 6 23 1.05 ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 7- H 8), H 8 24 1.05 C 2- C 3, ( C 2- C 7), ( C 3- H 12), H 12 25 1.03 ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 3- H 12), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 5 26 1.03 ( C 5- C 6), C 6- C 7, ( C 7- H 8), C 5 27 0.98 C 4- C 5, ( C 4- H 11), ( C 5- C 6), C 6 28 0.98 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 9), C 4 29 0.97 C 4- C 5, ( C 4- H 11), ( C 5- C 6), H 11 30 0.97 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 9), H 9 31 0.86 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 10), ( C 6- C 7), ( C 6- C 7), H 10 32 0.86 ( C 3- C 4), C 4- C 5, ( C 5- H 10), H 10 33 0.82 ( N 13- N 14), N 13- N 15, N 13- N 15, ( N 14- N 15), ( N 14- N 15), ( N 13), N 14, N 14 34 0.82 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( N 13- N 14), N 13- N 15, N 13- N 15, ( N 14- N 15), ( N 14- N 15), ( N 13), N 14, N 14 35 0.78 ( C 2- C 7), C 6- C 7, ( C 6- H 9), C 2 36 0.78 ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 11), C 5- C 6, ( C 6- C 7), C 2 37 0.66 ( C 1- C 2), C 2- C 3, ( C 3- C 4), N 13- N 14, N 13- N 15, ( N 14- N 15), ( N 14- N 15), C 1, ( N 13), ( N 13), N 14, N 15 38 0.66 ( C 1- C 2), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), N 13- N 14, N 13- N 15, ( N 14- N 15), ( N 14- N 15), C 1, ( N 13), ( N 13), N 14, N 15 39 0.61 ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 7- H 8), C 3 40 0.61 C 2- C 3, ( C 2- C 7), ( C 3- H 12), C 7 41 0.54 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 10), ( C 6- C 7), ( C 6- C 7), C 7 42 0.54 ( C 3- C 4), C 4- C 5, ( C 5- H 10), C 3 43 0.50 C 1- C 2, ( C 1- H 17), ( C 2- C 7), N 13- N 14, N 13- N 15, ( N 14- N 15), ( N 14- N 15), C 7, ( N 13), ( N 13), N 14, N 15 44 0.50 C 1- C 2, ( C 1- H 16), ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), N 13- N 14, N 13- N 15, ( N 14- N 15), ( N 14- N 15), C 3, ( N 13), ( N 13), N 14, N 15 45 0.49 ( N 13- N 14), N 14- N 15, N 13, ( N 15) 46 0.49 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( N 13- N 14), N 14- N 15, N 13, ( N 15) 47 0.47 C 1- C 2, ( C 1- N 13), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 48 0.47 C 1- C 2, ( C 1- N 13), ( C 2- C 3), C 3 49 0.42 ( C 1- C 2), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), N 13- N 14, N 13- N 15, ( N 14- N 15), ( N 14- N 15), C 1, ( N 13), ( N 13), N 14, N 15 50 0.42 ( C 1- C 2), C 2- C 3, ( C 3- C 4), N 13- N 14, N 13- N 15, ( N 14- N 15), ( N 14- N 15), C 1, ( N 13), ( N 13), N 14, N 15 51 0.29 ( C 1- N 13), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), N 13- N 15, ( N 14- N 15), ( N 14- N 15), C 1, ( N 13), N 14, N 15 52 0.29 ( C 1- N 13), N 13- N 15, ( N 14- N 15), ( N 14- N 15), C 1, ( N 13), N 14, N 15 53 0.29 ( C 1- C 2), ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), N 13- N 14, N 13- N 15, ( N 14- N 15), ( N 14- N 15), C 1, C 2, ( N 13), ( N 13), N 14, N 15 54 0.29 ( C 1- C 2), ( C 2- C 7), N 13- N 14, N 13- N 15, ( N 14- N 15), ( N 14- N 15), C 1, C 2, ( N 13), ( N 13), N 14, N 15 55 0.29 ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 3- H 12), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), H 12 56 0.29 ( C 5- C 6), C 6- C 7, ( C 7- H 8), H 8 57 0.29 C 1- N 13, ( C 1- H 17), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( N 14- N 15), ( N 13), N 14, N 15 58 0.29 C 1- N 13, ( C 1- H 16), ( N 14- N 15), ( N 13), N 14, N 15 59 0.29 C 1- N 13, ( C 1- H 16), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( N 14- N 15), ( N 13), N 14, N 15 60 0.29 C 1- N 13, ( C 1- H 17), ( N 14- N 15), ( N 13), N 14, N 15 61 0.26 ( C 2- C 7), C 6- C 7, ( C 6- H 9), H 9 62 0.26 ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 11), C 5- C 6, ( C 6- C 7), H 11 63 0.26 ( C 1- N 13), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), N 13- N 15, ( N 14- N 15), ( N 14- N 15), ( N 13), N 14, N 14, N 15 64 0.26 ( C 1- N 13), N 13- N 15, ( N 14- N 15), ( N 14- N 15), ( N 13), N 14, N 14, N 15 65 0.18 C 1- C 2, ( C 1- H 16), ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), N 13- N 14, N 13- N 15, ( N 14- N 15), ( N 14- N 15), C 3, ( N 13), ( N 13), N 14, N 15 66 0.18 C 1- C 2, ( C 1- H 17), ( C 2- C 7), N 13- N 14, N 13- N 15, ( N 14- N 15), ( N 14- N 15), C 7, ( N 13), ( N 13), N 14, N 15 67 0.16 ( C 1- C 2), ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 2, C 3 68 0.16 ( C 1- C 2), ( C 2- C 7), C 2, C 7 69 0.15 ( C 1- C 2), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 6- C 7), N 13- N 14, ( N 14- N 15), C 6, ( N 13), N 15 70 0.15 ( C 1- C 2), C 2- C 3, ( C 3- C 4), N 13- N 14, ( N 14- N 15), C 4, ( N 13), N 15 71 0.11 C 2- C 3, ( C 2- C 7), ( C 3- H 12), N 13- N 14, ( N 14- N 15), H 12, ( N 13), N 15 72 0.11 ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 7- H 8), N 13- N 14, ( N 14- N 15), H 8, ( N 13), N 15 others 0.42 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0343 0.9667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.9667 0.0258 1.4960 0.0000 0.0000 0.0000 1.4960 0.0000 0.0000 c 0.9469 --- 1.4541 0.0000 0.0000 0.0000 1.4541 0.0000 0.0000 i 0.0198 --- 0.0419 0.0000 0.0000 0.0000 0.0419 0.0000 0.0000 3. C t 0.0000 1.4960 0.0248 1.4873 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.4541 --- 1.4599 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0419 --- 0.0274 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4873 0.0226 1.5000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4599 --- 1.4691 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0274 --- 0.0309 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.5000 0.0223 1.5000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4691 --- 1.4691 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0309 --- 0.0309 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.5000 0.0226 1.4873 0.0000 0.9693 c 0.0000 0.0000 0.0000 0.0000 1.4691 --- 1.4599 0.0000 0.7267 i 0.0000 0.0000 0.0000 0.0000 0.0309 --- 0.0274 0.0000 0.2426 7. C t 0.0000 1.4960 0.0000 0.0000 0.0000 1.4873 0.0248 0.9683 0.0000 c 0.0000 1.4541 0.0000 0.0000 0.0000 1.4599 --- 0.7273 0.0000 i 0.0000 0.0419 0.0000 0.0000 0.0000 0.0274 --- 0.2410 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9683 0.0144 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7273 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2410 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9693 0.0000 0.0000 0.0126 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7267 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2426 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9720 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7291 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2429 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.9693 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7267 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2426 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.9683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. N t 1.0603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7901 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2703 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. N 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. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9527 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9527 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2458 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 ---- ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 1.0603 0.0000 0.0000 0.9527 0.9527 c 0.0000 0.0000 0.0000 0.7901 0.0000 0.0000 0.7069 0.7069 i 0.0000 0.0000 0.0000 0.2703 0.0000 0.0000 0.2458 0.2458 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.9683 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7273 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2410 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.9693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.9720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7291 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0171 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 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0126 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 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0144 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 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 13. N t 0.0000 0.0000 0.0000 0.9932 1.4142 0.5118 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 1.1816 0.3203 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.2326 0.1915 0.0000 0.0000 14. N t 0.0000 0.0000 0.0000 1.4142 0.5284 2.0350 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.1816 --- 1.8044 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2326 --- 0.2306 0.0000 0.0000 15. N t 0.0000 0.0000 0.0000 0.5118 2.0350 1.4532 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.3203 1.8044 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1915 0.2306 --- 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0347 0.0000 c 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 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0347 c 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 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9325 3.1508 0.7818 7.9337 2. C 3.9588 3.8552 0.1036 7.9691 3. C 3.9516 3.6414 0.3103 7.9528 4. C 3.9566 3.6557 0.3009 7.9584 5. C 3.9720 3.6673 0.3046 7.9885 6. C 3.9566 3.6557 0.3009 7.9584 7. C 3.9516 3.6414 0.3103 7.9528 8. H 0.9683 0.7273 0.2410 1.9655 9. H 0.9693 0.7267 0.2426 1.9640 10. H 0.9720 0.7291 0.2429 1.9782 11. H 0.9693 0.7267 0.2426 1.9640 12. H 0.9683 0.7273 0.2410 1.9655 13. N 2.9864 2.2920 0.6944 7.9591 14. N 3.4492 2.9861 0.4632 7.9553 15. N 2.5468 2.1247 0.4221 8.0000 16. H 0.9527 0.7069 0.2458 1.9748 17. H 0.9527 0.7069 0.2458 1.9748 $NRTSTR STR ! Wgt=5.98%; rhoNL=2.15209; D(0)=0.11458 LONE 13 2 15 1 END BOND S 1 2 S 1 13 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 T 14 15 END END STR ! Wgt=5.98%; rhoNL=2.15209; D(0)=0.11458 LONE 13 2 15 1 END BOND S 1 2 S 1 13 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 T 14 15 END END STR ! Wgt=5.03%; rhoNL=2.38153; D(0)=0.12053 LONE 13 1 15 2 END BOND S 1 2 S 1 13 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 D 13 14 D 14 15 END END STR ! Wgt=5.03%; rhoNL=2.38153; D(0)=0.12053 LONE 13 1 15 2 END BOND S 1 2 S 1 13 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 D 13 14 D 14 15 END END STR ! Wgt=4.59%; rhoNL=2.40471; D(0)=0.12112 LONE 13 1 14 1 15 1 END BOND S 1 2 S 1 13 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 S 13 15 D 14 15 END END STR ! Wgt=4.59%; rhoNL=2.40471; D(0)=0.12112 LONE 13 1 14 1 15 1 END BOND S 1 2 S 1 13 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 S 13 15 D 14 15 END END STR ! Wgt=4.24%; rhoNL=3.00667; D(0)=0.13542 LONE 14 1 15 2 END BOND S 1 2 S 1 13 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 D 13 14 S 13 15 S 14 15 END END STR ! Wgt=4.24%; rhoNL=3.00667; D(0)=0.13542 LONE 14 1 15 2 END BOND S 1 2 S 1 13 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 D 13 14 S 13 15 S 14 15 END END STR ! Wgt=3.99%; rhoNL=3.24119; D(0)=0.14060 LONE 15 3 END BOND S 1 2 S 1 13 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 T 13 14 S 14 15 END END STR ! Wgt=3.99%; rhoNL=3.24119; D(0)=0.14060 LONE 15 3 END BOND S 1 2 S 1 13 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 T 13 14 S 14 15 END END STR ! Wgt=3.80%; rhoNL=3.02984; D(0)=0.13594 LONE 14 2 15 1 END BOND S 1 2 S 1 13 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 D 13 15 S 14 15 END END STR ! Wgt=3.80%; rhoNL=3.02984; D(0)=0.13594 LONE 14 2 15 1 END BOND S 1 2 S 1 13 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 D 13 15 S 14 15 END END STR ! Wgt=3.55%; rhoNL=3.26436; D(0)=0.14111 LONE 14 1 15 2 END BOND S 1 2 S 1 13 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 D 13 14 S 13 15 S 14 15 END END STR ! Wgt=3.55%; rhoNL=3.26436; D(0)=0.14111 LONE 14 1 15 2 END BOND S 1 2 S 1 13 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 D 13 14 S 13 15 S 14 15 END END STR ! Wgt=1.73%; rhoNL=3.38714; D(0)=0.14373 LONE 13 1 15 1 16 1 END BOND S 1 2 D 1 13 S 1 17 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 T 14 15 END END STR ! Wgt=1.73%; rhoNL=3.38714; D(0)=0.14373 LONE 13 1 15 1 17 1 END BOND S 1 2 D 1 13 S 1 16 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 T 14 15 END END STR ! Wgt=1.73%; rhoNL=3.38714; D(0)=0.14373 LONE 13 1 15 1 17 1 END BOND S 1 2 D 1 13 S 1 16 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 T 14 15 END END STR ! Wgt=1.73%; rhoNL=3.38714; D(0)=0.14373 LONE 13 1 15 1 16 1 END BOND S 1 2 D 1 13 S 1 17 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 T 14 15 END END STR ! Wgt=1.30%; rhoNL=3.00159; D(0)=0.13531 LONE 13 2 14 1 END BOND S 1 2 S 1 13 S 1 16 S 1 17 S 2 3 D 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 15 T 14 15 END END STR ! Wgt=1.30%; rhoNL=3.00159; D(0)=0.13531 LONE 13 2 14 1 END BOND S 1 2 S 1 13 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 15 T 14 15 END END STR ! Wgt=1.09%; rhoNL=4.05341; D(0)=0.15723 LONE 4 1 13 2 15 1 END BOND S 1 13 S 1 16 S 1 17 T 2 3 S 2 7 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 T 14 15 END END STR ! Wgt=1.09%; rhoNL=4.05341; D(0)=0.15723 LONE 6 1 13 2 15 1 END BOND S 1 13 S 1 16 S 1 17 S 2 3 T 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 9 S 7 8 S 13 14 T 14 15 END END STR ! Wgt=1.05%; rhoNL=4.08855; D(0)=0.15791 LONE 8 1 13 2 15 1 END BOND S 1 2 S 1 13 S 1 16 S 1 17 T 2 7 D 3 4 S 3 12 S 4 5 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 13 14 T 14 15 END END STR ! Wgt=1.05%; rhoNL=4.08855; D(0)=0.15791 LONE 12 1 13 2 15 1 END BOND S 1 2 S 1 13 S 1 16 S 1 17 T 2 3 S 3 4 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 S 13 14 T 14 15 END END STR ! Wgt=1.03%; rhoNL=3.86154; D(0)=0.15347 LONE 5 1 13 2 15 1 END BOND S 1 2 S 1 13 S 1 16 S 1 17 S 2 3 D 2 7 T 3 4 S 4 11 D 5 6 S 5 10 S 6 7 S 6 9 S 7 8 S 13 14 T 14 15 END END STR ! Wgt=1.03%; rhoNL=3.86154; D(0)=0.15347 LONE 5 1 13 2 15 1 END BOND S 1 2 S 1 13 S 1 16 S 1 17 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 10 T 6 7 S 6 9 S 13 14 T 14 15 END END $END NBO analysis completed in 47.43 CPU seconds (48 wall seconds) Maximum scratch memory used by NBO was 53774704 words (410.27 MB) Maximum scratch memory used by G16NBO was 49853 words (0.38 MB) Opening RunExU unformatted file "/scratch/webmo-13362/557217/Gau-24010.EUF" Read unf file /scratch/webmo-13362/557217/Gau-24010.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C7H7N3 benzyl azide in water Cs NAtoms= 17 NBasis= 164 NBsUse= 164 ICharg= 0 Multip= 1 NE= 70 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 17 LenBuf= 4000 NRI=1 N= 17 Recovered energy= -435.149560582 dipole= -0.937348066265 -0.783040181423 -0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C7H7N3\BESSELMAN\21-Jan-2021\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=W ater) Geom=Connectivity\\C7H7N3 benzyl azide in water Cs\\0,1\C\C,1,1. 508423395\C,2,1.4005641,1,120.4720574\C,3,1.396090198,2,120.549237,1,- 179.3094322,0\C,4,1.397271891,3,120.0196834,2,0.03792659,0\C,5,1.39727 1891,4,119.8105056,3,-0.01841705,0\C,2,1.4005641,3,119.0516266,4,-0.05 657433,0\H,7,1.087430328,2,119.5544413,3,179.8413028,0\H,6,1.086547922 ,7,119.8475365,2,179.7343232,0\H,5,1.086574763,4,120.0945397,3,-179.78 42968,0\H,4,1.086547922,5,120.1323871,6,179.7531784,0\H,3,1.087430328, 4,119.8959722,5,179.8219211,0\N,1,1.499405723,2,109.1602492,3,89.62109 475,0\N,13,1.232139265,1,115.2356942,2,180.,0\N,14,1.14382232,1,150.50 49586,2,180.,0\H,1,1.096071046,2,110.6926413,3,-150.3531785,0\H,1,1.09 6071046,2,110.6926413,3,-30.40463203,0\\Version=ES64L-G16RevC.01\State =1-A'\HF=-435.1495606\RMSD=3.823e-09\Dipole=-0.0061446,0.9291427,0.792 7354\Quadrupole=5.0889098,-2.524641,-2.5642688,0.0503524,0.0271501,-4. 1054095\PG=CS [SG(C3H1N3),X(C4H6)]\\@ The archive entry for this job was punched. GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 12 minutes 8.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 5.4 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 21 11:53:43 2021.