Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610693/Gau-1374.inp" -scrdir="/scratch/webmo-5066/610693/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1375. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 12-Apr-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------- C12H10N4 -------- 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 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 N 7 B7 6 A6 1 D5 0 C 6 B8 1 A7 2 D6 0 N 9 B9 6 A8 1 D7 0 C 5 B10 4 A9 3 D8 0 N 11 B11 5 A10 4 D9 0 C 5 B12 4 A11 3 D10 0 N 13 B13 5 A12 4 D11 0 H 4 B14 3 A13 2 D12 0 C 4 B15 3 A14 2 D13 0 H 16 B16 4 A15 3 D14 0 H 16 B17 4 A16 3 D15 0 H 16 B18 4 A17 3 D16 0 H 3 B19 2 A18 1 D17 0 H 2 B20 3 A19 4 D18 0 H 1 B21 2 A20 3 D19 0 C 1 B22 2 A21 3 D20 0 H 23 B23 1 A22 2 D21 0 H 23 B24 1 A23 2 D22 0 H 23 B25 1 A24 2 D23 0 Variables: B1 1.50966 B2 1.33955 B3 1.50966 B4 1.55062 B5 1.55062 B6 1.49642 B7 1.16056 B8 1.49394 B9 1.16057 B10 1.49642 B11 1.16056 B12 1.49394 B13 1.16057 B14 1.11797 B15 1.5402 B16 1.11361 B17 1.11489 B18 1.11144 B19 1.10408 B20 1.10408 B21 1.11797 B22 1.5402 B23 1.11361 B24 1.11489 B25 1.11144 A1 124.83655 A2 124.83655 A3 111.75978 A4 111.75978 A5 107.04057 A6 178.42037 A7 109.9958 A8 178.18388 A9 107.04057 A10 178.42037 A11 109.9958 A12 178.18388 A13 107.17901 A14 108.52255 A15 112.33295 A16 111.01423 A17 112.28728 A18 118.45722 A19 118.45722 A20 107.17901 A21 108.52255 A22 112.33295 A23 111.01423 A24 112.28728 D1 -1.16218 D2 14.02761 D3 14.02761 D4 82.70098 D5 -26.24931 D6 -163.88834 D7 109.90435 D8 82.70098 D9 -26.24931 D10 -163.88834 D11 109.90435 D12 131.73286 D13 -114.79789 D14 -176.16029 D15 -57.4346 D16 61.82195 D17 179.56966 D18 179.56966 D19 131.73286 D20 -114.79789 D21 -176.16029 D22 -57.4346 D23 61.82195 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 1.509657 3 6 0 1.099482 0.000000 2.274857 4 6 0 2.514981 -0.025132 1.750648 5 6 0 2.572569 0.298111 0.235191 6 6 0 1.397184 -0.349072 -0.574838 7 6 0 1.513709 -1.840931 -0.568588 8 7 0 1.583175 -2.999051 -0.539545 9 6 0 1.466833 0.035094 -2.016863 10 7 0 1.544212 0.360583 -3.128160 11 6 0 2.543507 1.788416 0.103268 12 7 0 2.505559 2.945977 0.028939 13 6 0 3.896003 -0.110790 -0.324444 14 7 0 4.907332 -0.455609 -0.777463 15 1 0 3.080849 0.774515 2.289361 16 6 0 3.171210 -1.351665 2.177142 17 1 0 4.243200 -1.407947 1.880824 18 1 0 3.148478 -1.470785 3.285421 19 1 0 2.649579 -2.235980 1.751474 20 1 0 0.976823 0.007291 3.372075 21 1 0 -0.986251 0.012398 2.005782 22 1 0 -0.710985 -0.797071 -0.330201 23 6 0 -0.612527 1.325757 -0.489288 24 1 0 -0.706493 1.364674 -1.598248 25 1 0 -1.642403 1.463566 -0.085122 26 1 0 -0.021925 2.208848 -0.162721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509657 0.000000 3 C 2.526626 1.339549 0.000000 4 C 3.064397 2.526626 1.509657 0.000000 5 C 2.600441 2.886390 2.533593 1.550617 0.000000 6 C 1.550617 2.533593 2.886390 2.600441 1.567330 7 C 2.450232 3.162190 3.412593 3.111033 2.518480 8 N 3.433927 3.962320 4.141150 3.867485 3.528511 9 C 2.494106 3.819578 4.307556 3.911058 2.522612 10 N 3.507135 4.901424 5.433268 4.989382 3.517606 11 C 3.111033 3.412593 3.162190 2.450232 1.496416 12 N 3.867485 4.141150 3.962320 3.433927 2.656732 13 C 3.911058 4.307556 3.819578 2.494106 1.493944 14 N 4.989382 5.433268 4.901424 3.507135 2.654182 15 H 3.915696 3.271000 2.127416 1.117969 2.169084 16 C 4.077195 3.511283 2.475601 1.540202 2.617500 17 H 4.850212 4.486070 3.467065 2.217175 2.899957 18 H 4.782271 3.902494 2.717137 2.201536 3.572754 19 H 3.884268 3.475392 2.770621 2.214942 2.954093 20 H 3.510716 2.103054 1.104076 2.235175 3.531434 21 H 2.235175 1.104076 2.103054 3.510716 3.985201 22 H 1.117969 2.127416 3.271000 3.915696 3.507252 23 C 1.540202 2.475601 3.511283 4.077195 3.424289 24 H 2.217175 3.467065 4.486070 4.850212 3.905291 25 H 2.201536 2.717137 3.902494 4.782271 4.384846 26 H 2.214942 2.770621 3.475392 3.884268 3.246636 6 7 8 9 10 6 C 0.000000 7 C 1.496416 0.000000 8 N 2.656732 1.160565 0.000000 9 C 1.493944 2.370478 3.376690 0.000000 10 N 2.654182 3.376241 4.241413 1.160566 0.000000 11 C 2.518480 3.831976 4.924966 2.954373 3.671433 12 N 3.528511 4.924966 6.042956 3.706413 4.192341 13 C 2.522612 2.954373 3.706413 2.964191 3.689707 14 N 3.517606 3.671433 4.192341 3.689707 4.183602 15 H 3.507252 4.179038 4.948287 4.657827 5.646426 16 C 3.424289 3.244337 3.551919 4.734731 5.807336 17 H 3.905291 3.692860 3.932624 4.998254 5.958368 18 H 4.384846 4.202721 4.406375 5.762796 6.860146 19 H 3.246636 2.613227 2.639747 4.555989 5.636915 20 H 3.985201 4.385544 4.970566 5.411241 6.534509 21 H 3.531434 4.038813 4.706322 4.711667 5.734269 22 H 2.169084 2.468954 3.186802 2.877537 3.775534 23 C 2.617500 3.815112 4.850525 2.884966 3.542136 24 H 2.899957 4.033038 5.040389 2.581931 2.900777 25 H 3.572754 4.595050 5.525016 3.929314 4.542155 26 H 2.954093 4.350127 5.462650 3.221715 3.829190 11 12 13 14 15 11 C 0.000000 12 N 1.160565 0.000000 13 C 2.370478 3.376690 0.000000 14 N 3.376241 4.241413 1.160566 0.000000 15 H 2.468954 3.186802 2.877537 3.775534 0.000000 16 C 3.815112 4.850525 2.884966 3.542136 2.131056 17 H 4.033038 5.040389 2.581931 2.900777 2.506213 18 H 4.595050 5.525016 3.929314 4.542155 2.457251 19 H 4.350127 5.462650 3.221715 3.829190 3.088430 20 H 4.038813 4.706322 4.711667 5.734269 2.487535 21 H 4.385544 4.970566 5.411241 6.534509 4.147595 22 H 4.179038 4.948287 4.657827 5.646426 4.869291 23 C 3.244337 3.551919 4.734731 5.807336 4.654651 24 H 3.692860 3.932624 4.998254 5.958368 5.459464 25 H 4.202721 4.406375 5.762796 6.860146 5.331235 26 H 2.613227 2.639747 4.555989 5.636915 4.206807 16 17 18 19 20 16 C 0.000000 17 H 1.113614 0.000000 18 H 1.114894 1.781925 0.000000 19 H 1.111443 1.800555 1.785334 0.000000 20 H 2.844285 3.859526 2.628365 3.233685 0.000000 21 H 4.378871 5.420346 4.575292 4.282422 2.391745 22 H 4.654651 5.459464 5.331235 4.206807 4.147595 23 C 5.347439 6.055464 6.017826 5.324314 4.378871 24 H 6.055464 6.655135 6.837459 5.953870 5.420346 25 H 6.017826 6.837459 6.551605 5.956579 4.575292 26 H 5.324314 5.953870 5.956579 5.527891 4.282422 21 22 23 24 25 21 H 0.000000 22 H 2.487535 0.000000 23 C 2.844285 2.131056 0.000000 24 H 3.859526 2.506213 1.113614 0.000000 25 H 2.628365 2.457251 1.114894 1.781925 0.000000 26 H 3.233685 3.088430 1.111443 1.800555 1.785334 26 26 H 0.000000 Stoichiometry C12H10N4 Framework group C2[X(C12H10N4)] Deg. of freedom 37 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724176 -1.350260 -1.000537 2 6 0 -0.321392 -0.587627 -2.239577 3 6 0 0.321392 0.587627 -2.239577 4 6 0 0.724176 1.350260 -1.000537 5 6 0 0.626401 0.470907 0.272881 6 6 0 -0.626401 -0.470907 0.272881 7 6 0 -1.887062 0.331671 0.349441 8 7 0 -2.867626 0.951868 0.377029 9 6 0 -0.646323 -1.333744 1.492300 10 7 0 -0.626401 -1.995809 2.445288 11 6 0 1.887062 -0.331671 0.349441 12 7 0 2.867626 -0.951868 0.377029 13 6 0 0.646323 1.333744 1.492300 14 7 0 0.626401 1.995809 2.445288 15 1 0 1.795188 1.644627 -1.127563 16 6 0 -0.064013 2.672953 -0.962282 17 1 0 0.235208 3.319244 -0.106181 18 1 0 0.118108 3.273672 -1.883670 19 1 0 -1.161496 2.508051 -0.901910 20 1 0 0.571598 1.050422 -3.210248 21 1 0 -0.571598 -1.050422 -3.210248 22 1 0 -1.795188 -1.644627 -1.127563 23 6 0 0.064013 -2.672953 -0.962282 24 1 0 -0.235208 -3.319244 -0.106181 25 1 0 -0.118108 -3.273672 -1.883670 26 1 0 1.161496 -2.508051 -0.901910 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6327021 0.5969224 0.5598654 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 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 **** 9 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 **** 10 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 6 1.00 0.000000000000 0.4173511460D+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 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.4173511460D+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 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 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 **** 24 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 **** 25 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 **** 26 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 130 symmetry adapted cartesian basis functions of A symmetry. There are 130 symmetry adapted cartesian basis functions of B symmetry. There are 130 symmetry adapted basis functions of A symmetry. There are 130 symmetry adapted basis functions of B symmetry. 260 basis functions, 488 primitive gaussians, 260 cartesian basis functions 55 alpha electrons 55 beta electrons nuclear repulsion energy 1028.9711782436 Hartrees. NAtoms= 26 NActive= 26 NUniq= 13 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 260 RedAO= T EigKep= 5.30D-04 NBF= 130 130 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 130 130 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -682.173909114 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) Virtual (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.37907 -14.37907 -14.37712 -14.37712 -10.34140 Alpha occ. eigenvalues -- -10.34123 -10.27246 -10.27245 -10.26896 -10.26896 Alpha occ. eigenvalues -- -10.26334 -10.26334 -10.23342 -10.23258 -10.21574 Alpha occ. eigenvalues -- -10.21574 -0.97627 -0.94797 -0.93899 -0.93822 Alpha occ. eigenvalues -- -0.91385 -0.85445 -0.83661 -0.76672 -0.75165 Alpha occ. eigenvalues -- -0.67465 -0.66059 -0.63154 -0.60234 -0.57276 Alpha occ. eigenvalues -- -0.56635 -0.52491 -0.49238 -0.49184 -0.45735 Alpha occ. eigenvalues -- -0.44993 -0.42698 -0.42450 -0.41025 -0.40921 Alpha occ. eigenvalues -- -0.40226 -0.39999 -0.39899 -0.39198 -0.39057 Alpha occ. eigenvalues -- -0.38384 -0.37916 -0.37612 -0.36682 -0.36461 Alpha occ. eigenvalues -- -0.36083 -0.35866 -0.35609 -0.34934 -0.28872 Alpha virt. eigenvalues -- -0.04811 -0.03204 -0.03066 -0.02612 -0.01110 Alpha virt. eigenvalues -- 0.00076 0.01335 0.02704 0.03201 0.04891 Alpha virt. eigenvalues -- 0.07278 0.08768 0.09491 0.12080 0.12593 Alpha virt. eigenvalues -- 0.12849 0.14017 0.14749 0.14801 0.15044 Alpha virt. eigenvalues -- 0.15280 0.17248 0.17730 0.18529 0.19938 Alpha virt. eigenvalues -- 0.21753 0.21920 0.23194 0.25297 0.31453 Alpha virt. eigenvalues -- 0.32741 0.33667 0.40559 0.41160 0.43471 Alpha virt. eigenvalues -- 0.45676 0.45823 0.48362 0.48906 0.50179 Alpha virt. eigenvalues -- 0.51942 0.53464 0.53627 0.54844 0.55770 Alpha virt. eigenvalues -- 0.56915 0.56976 0.60187 0.60787 0.61407 Alpha virt. eigenvalues -- 0.62512 0.63441 0.64467 0.65058 0.65937 Alpha virt. eigenvalues -- 0.66408 0.67540 0.68483 0.69339 0.71254 Alpha virt. eigenvalues -- 0.71943 0.73100 0.73272 0.74500 0.75553 Alpha virt. eigenvalues -- 0.75995 0.77323 0.77591 0.78757 0.78890 Alpha virt. eigenvalues -- 0.81149 0.81548 0.82628 0.83033 0.83941 Alpha virt. eigenvalues -- 0.85696 0.86128 0.87323 0.88713 0.88770 Alpha virt. eigenvalues -- 0.90060 0.90900 0.91013 0.92083 0.92111 Alpha virt. eigenvalues -- 0.94871 0.95292 0.98863 0.99707 1.01442 Alpha virt. eigenvalues -- 1.03431 1.03897 1.05671 1.08287 1.11917 Alpha virt. eigenvalues -- 1.14367 1.18375 1.22676 1.27609 1.28308 Alpha virt. eigenvalues -- 1.28917 1.29763 1.39454 1.41265 1.42994 Alpha virt. eigenvalues -- 1.44283 1.46414 1.48059 1.49259 1.49986 Alpha virt. eigenvalues -- 1.49991 1.51717 1.52884 1.54432 1.54953 Alpha virt. eigenvalues -- 1.56984 1.59176 1.62604 1.62886 1.65409 Alpha virt. eigenvalues -- 1.66469 1.67407 1.67877 1.72040 1.73137 Alpha virt. eigenvalues -- 1.74665 1.76259 1.78801 1.79407 1.82636 Alpha virt. eigenvalues -- 1.83285 1.84128 1.85636 1.86637 1.87834 Alpha virt. eigenvalues -- 1.90294 1.90834 1.92558 1.93213 1.96533 Alpha virt. eigenvalues -- 1.96748 1.97953 1.98090 2.01325 2.01887 Alpha virt. eigenvalues -- 2.02386 2.04213 2.04456 2.07422 2.09445 Alpha virt. eigenvalues -- 2.10428 2.11848 2.12490 2.14523 2.15637 Alpha virt. eigenvalues -- 2.17328 2.17551 2.20115 2.25728 2.27140 Alpha virt. eigenvalues -- 2.29329 2.32512 2.37727 2.43551 2.43728 Alpha virt. eigenvalues -- 2.48230 2.50229 2.53794 2.57233 2.57253 Alpha virt. eigenvalues -- 2.59565 2.60800 2.65071 2.72801 2.74067 Alpha virt. eigenvalues -- 2.75505 2.77655 2.79428 2.79697 2.80233 Alpha virt. eigenvalues -- 2.86738 2.87133 2.89048 2.92985 3.02768 Alpha virt. eigenvalues -- 3.14519 3.20255 3.31022 3.38407 4.04561 Alpha virt. eigenvalues -- 4.05444 4.07687 4.09854 4.15478 4.20828 Alpha virt. eigenvalues -- 4.22536 4.24191 4.32684 4.38899 4.41978 Alpha virt. eigenvalues -- 4.47175 4.50867 4.60499 4.89310 5.07841 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.37907 -14.37907 -14.37712 -14.37712 -10.34140 1 1 C 1S 0.00000 0.00001 0.00000 0.00000 0.00073 2 2S 0.00000 0.00002 -0.00000 0.00001 -0.00039 3 2PX -0.00000 0.00000 0.00000 -0.00000 -0.00006 4 2PY 0.00002 0.00001 0.00001 0.00001 0.00005 5 2PZ 0.00001 0.00002 0.00002 0.00002 0.00007 6 3S 0.00008 -0.00003 0.00022 0.00006 0.00612 7 3PX 0.00009 0.00006 0.00001 0.00001 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0.00000 0.00000 0.00000 0.00056 250 4YY -0.00221 0.00000 0.00000 0.00000 -0.00182 251 4ZZ -0.00008 0.00000 0.00000 0.00000 0.00010 252 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 253 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 254 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 255 24 H 1S 0.02578 0.00726 0.03016 0.05636 0.03706 256 2S 0.00870 0.00421 0.01852 0.03313 0.00842 257 25 H 1S 0.02609 0.00295 0.02507 0.06488 0.03325 258 2S 0.01174 0.00198 0.01559 0.04174 0.00888 259 26 H 1S 0.02609 0.09134 0.00253 0.00030 0.04248 260 2S 0.00835 0.05191 0.00129 0.00015 0.01358 246 247 248 249 250 246 3PX 0.10538 247 3PY 0.00000 0.08314 248 3PZ 0.00000 0.00000 0.09992 249 4XX 0.00000 0.00000 0.00000 0.00182 250 4YY 0.00000 0.00000 0.00000 -0.00018 0.00076 251 4ZZ 0.00000 0.00000 0.00000 -0.00024 0.00006 252 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 253 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 254 4YZ 0.00000 0.00000 0.00000 -0.00000 0.00000 255 24 H 1S 0.00580 0.02155 0.04043 -0.00082 0.00005 256 2S 0.00501 0.01952 0.03564 -0.00182 0.00030 257 25 H 1S 0.00245 0.01620 0.04572 -0.00080 -0.00025 258 2S 0.00249 0.01506 0.04470 -0.00209 -0.00015 259 26 H 1S 0.06664 0.00238 0.00018 0.00671 -0.00089 260 2S 0.05611 0.00193 0.00012 0.00539 -0.00204 251 252 253 254 255 251 4ZZ 0.00120 252 4XY 0.00000 0.00064 253 4XZ 0.00000 0.00000 0.00027 254 4YZ -0.00000 0.00000 0.00000 0.00141 255 24 H 1S 0.00206 0.00044 0.00068 0.00303 0.20857 256 2S 0.00219 0.00008 0.00013 0.00066 0.09777 257 25 H 1S 0.00306 0.00014 0.00031 0.00299 -0.00038 258 2S 0.00307 0.00002 0.00006 0.00067 -0.00597 259 26 H 1S -0.00083 0.00036 0.00004 0.00000 -0.00038 260 2S -0.00201 0.00006 0.00001 0.00000 -0.00542 256 257 258 259 260 256 2S 0.12401 257 25 H 1S -0.00538 0.20896 258 2S -0.01447 0.10432 0.13345 259 26 H 1S -0.00562 -0.00038 -0.00592 0.20793 260 2S -0.01332 -0.00514 -0.01365 0.09322 0.11680 Gross orbital populations: 1 1 1 C 1S 1.99256 2 2S 0.68172 3 2PX 0.72729 4 2PY 0.69783 5 2PZ 0.66051 6 3S 0.58730 7 3PX 0.31992 8 3PY 0.23881 9 3PZ 0.21297 10 4XX 0.00633 11 4YY -0.00380 12 4ZZ -0.00360 13 4XY 0.00776 14 4XZ 0.00445 15 4YZ 0.01285 16 2 C 1S 1.99199 17 2S 0.70696 18 2PX 0.61508 19 2PY 0.72360 20 2PZ 0.71299 21 3S 0.51480 22 3PX 0.37290 23 3PY 0.23851 24 3PZ 0.21360 25 4XX -0.01762 26 4YY -0.00331 27 4ZZ 0.00841 28 4XY 0.00567 29 4XZ 0.00432 30 4YZ 0.01124 31 3 C 1S 1.99199 32 2S 0.70696 33 2PX 0.61508 34 2PY 0.72360 35 2PZ 0.71299 36 3S 0.51480 37 3PX 0.37290 38 3PY 0.23851 39 3PZ 0.21360 40 4XX -0.01762 41 4YY -0.00331 42 4ZZ 0.00841 43 4XY 0.00567 44 4XZ 0.00432 45 4YZ 0.01124 46 4 C 1S 1.99256 47 2S 0.68172 48 2PX 0.72729 49 2PY 0.69783 50 2PZ 0.66051 51 3S 0.58730 52 3PX 0.31992 53 3PY 0.23881 54 3PZ 0.21297 55 4XX 0.00633 56 4YY -0.00380 57 4ZZ -0.00360 58 4XY 0.00776 59 4XZ 0.00445 60 4YZ 0.01285 61 5 C 1S 1.99345 62 2S 0.68746 63 2PX 0.66761 64 2PY 0.69076 65 2PZ 0.70912 66 3S 0.58187 67 3PX 0.22022 68 3PY 0.23715 69 3PZ 0.24335 70 4XX -0.00245 71 4YY -0.00625 72 4ZZ -0.00200 73 4XY 0.01405 74 4XZ 0.00727 75 4YZ 0.01283 76 6 C 1S 1.99345 77 2S 0.68746 78 2PX 0.66761 79 2PY 0.69076 80 2PZ 0.70912 81 3S 0.58187 82 3PX 0.22022 83 3PY 0.23715 84 3PZ 0.24335 85 4XX -0.00245 86 4YY -0.00625 87 4ZZ -0.00200 88 4XY 0.01405 89 4XZ 0.00727 90 4YZ 0.01283 91 7 C 1S 1.99230 92 2S 0.72694 93 2PX 0.74492 94 2PY 0.65859 95 2PZ 0.60117 96 3S 0.33093 97 3PX 0.03138 98 3PY 0.19202 99 3PZ 0.32925 100 4XX 0.00608 101 4YY -0.01380 102 4ZZ -0.02711 103 4XY 0.01075 104 4XZ 0.00917 105 4YZ 0.00478 106 8 N 1S 1.99287 107 2S 0.85175 108 2PX 0.85971 109 2PY 0.72959 110 2PZ 0.65679 111 3S 1.16709 112 3PX 0.42497 113 3PY 0.39844 114 3PZ 0.39514 115 4XX -0.01202 116 4YY -0.01605 117 4ZZ -0.02065 118 4XY 0.01145 119 4XZ 0.01010 120 4YZ 0.00400 121 9 C 1S 1.99227 122 2S 0.72567 123 2PX 0.60641 124 2PY 0.66747 125 2PZ 0.73484 126 3S 0.33356 127 3PX 0.33564 128 3PY 0.18570 129 3PZ 0.04144 130 4XX -0.02653 131 4YY -0.01100 132 4ZZ 0.00358 133 4XY 0.00479 134 4XZ 0.00799 135 4YZ 0.01084 136 10 N 1S 1.99288 137 2S 0.85416 138 2PX 0.64496 139 2PY 0.74996 140 2PZ 0.84674 141 3S 1.15824 142 3PX 0.38692 143 3PY 0.40832 144 3PZ 0.42060 145 4XX -0.02038 146 4YY -0.01577 147 4ZZ -0.01227 148 4XY 0.00455 149 4XZ 0.00960 150 4YZ 0.01130 151 11 C 1S 1.99230 152 2S 0.72694 153 2PX 0.74492 154 2PY 0.65859 155 2PZ 0.60117 156 3S 0.33093 157 3PX 0.03138 158 3PY 0.19202 159 3PZ 0.32925 160 4XX 0.00608 161 4YY -0.01380 162 4ZZ -0.02711 163 4XY 0.01075 164 4XZ 0.00917 165 4YZ 0.00478 166 12 N 1S 1.99287 167 2S 0.85175 168 2PX 0.85971 169 2PY 0.72959 170 2PZ 0.65679 171 3S 1.16709 172 3PX 0.42497 173 3PY 0.39844 174 3PZ 0.39514 175 4XX -0.01202 176 4YY -0.01605 177 4ZZ -0.02065 178 4XY 0.01145 179 4XZ 0.01010 180 4YZ 0.00400 181 13 C 1S 1.99227 182 2S 0.72567 183 2PX 0.60641 184 2PY 0.66747 185 2PZ 0.73484 186 3S 0.33356 187 3PX 0.33564 188 3PY 0.18570 189 3PZ 0.04144 190 4XX -0.02653 191 4YY -0.01100 192 4ZZ 0.00358 193 4XY 0.00479 194 4XZ 0.00799 195 4YZ 0.01084 196 14 N 1S 1.99288 197 2S 0.85416 198 2PX 0.64496 199 2PY 0.74996 200 2PZ 0.84674 201 3S 1.15824 202 3PX 0.38692 203 3PY 0.40832 204 3PZ 0.42060 205 4XX -0.02038 206 4YY -0.01577 207 4ZZ -0.01227 208 4XY 0.00455 209 4XZ 0.00960 210 4YZ 0.01130 211 15 H 1S 0.52079 212 2S 0.29060 213 16 C 1S 1.99198 214 2S 0.67226 215 2PX 0.71279 216 2PY 0.67614 217 2PZ 0.71800 218 3S 0.67009 219 3PX 0.35473 220 3PY 0.28529 221 3PZ 0.37236 222 4XX 0.00576 223 4YY -0.00161 224 4ZZ 0.00438 225 4XY 0.00539 226 4XZ 0.00186 227 4YZ 0.01045 228 17 H 1S 0.51681 229 2S 0.30142 230 18 H 1S 0.51747 231 2S 0.31947 232 19 H 1S 0.51624 233 2S 0.29322 234 20 H 1S 0.52358 235 2S 0.32105 236 21 H 1S 0.52358 237 2S 0.32105 238 22 H 1S 0.52079 239 2S 0.29060 240 23 C 1S 1.99198 241 2S 0.67226 242 2PX 0.71279 243 2PY 0.67614 244 2PZ 0.71800 245 3S 0.67009 246 3PX 0.35473 247 3PY 0.28529 248 3PZ 0.37236 249 4XX 0.00576 250 4YY -0.00161 251 4ZZ 0.00438 252 4XY 0.00539 253 4XZ 0.00186 254 4YZ 0.01045 255 24 H 1S 0.51681 256 2S 0.30142 257 25 H 1S 0.51747 258 2S 0.31947 259 26 H 1S 0.51624 260 2S 0.29322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029893 0.364321 -0.035295 -0.027918 -0.030673 0.349451 2 C 0.364321 4.895006 0.678514 -0.035295 -0.008069 -0.034531 3 C -0.035295 0.678514 4.895006 0.364321 -0.034531 -0.008069 4 C -0.027918 -0.035295 0.364321 5.029893 0.349451 -0.030673 5 C -0.030673 -0.008069 -0.034531 0.349451 5.211261 0.359735 6 C 0.349451 -0.034531 -0.008069 -0.030673 0.359735 5.211261 7 C -0.053886 -0.002387 -0.001928 -0.004808 -0.042907 0.262789 8 N -0.003579 -0.000077 -0.000703 0.000298 -0.001643 -0.069243 9 C -0.052111 0.004045 0.000740 0.002733 -0.048580 0.258174 10 N -0.002069 -0.000059 0.000010 -0.000053 -0.002077 -0.069388 11 C -0.004808 -0.001928 -0.002387 -0.053886 0.262789 -0.042907 12 N 0.000298 -0.000703 -0.000077 -0.003579 -0.069243 -0.001643 13 C 0.002733 0.000740 0.004045 -0.052111 0.258174 -0.048580 14 N -0.000053 0.000010 -0.000059 -0.002069 -0.069388 -0.002077 15 H 0.000360 0.001581 -0.036956 0.378149 -0.040565 0.005095 16 C 0.000785 -0.001314 -0.053966 0.355100 -0.037997 -0.006887 17 H -0.000030 -0.000032 0.004956 -0.028214 -0.006577 0.000278 18 H -0.000003 0.000085 -0.003286 -0.026304 0.004561 -0.000018 19 H -0.000065 0.001453 -0.003395 -0.032210 -0.003784 0.001746 20 H 0.005376 -0.030976 0.361407 -0.046347 0.004189 0.000090 21 H -0.046347 0.361407 -0.030976 0.005376 0.000090 0.004189 22 H 0.378149 -0.036956 0.001581 0.000360 0.005095 -0.040565 23 C 0.355100 -0.053966 -0.001314 0.000785 -0.006887 -0.037997 24 H -0.028214 0.004956 -0.000032 -0.000030 0.000278 -0.006577 25 H -0.026304 -0.003286 0.000085 -0.000003 -0.000018 0.004561 26 H -0.032210 -0.003395 0.001453 -0.000065 0.001746 -0.003784 7 8 9 10 11 12 1 C -0.053886 -0.003579 -0.052111 -0.002069 -0.004808 0.000298 2 C -0.002387 -0.000077 0.004045 -0.000059 -0.001928 -0.000703 3 C -0.001928 -0.000703 0.000740 0.000010 -0.002387 -0.000077 4 C -0.004808 0.000298 0.002733 -0.000053 -0.053886 -0.003579 5 C -0.042907 -0.001643 -0.048580 -0.002077 0.262789 -0.069243 6 C 0.262789 -0.069243 0.258174 -0.069388 -0.042907 -0.001643 7 C 4.699960 0.808172 -0.065360 -0.004670 0.001935 -0.000144 8 N 0.808172 6.725164 -0.004270 -0.000234 -0.000144 -0.000000 9 C -0.065360 -0.004270 4.714469 0.818581 -0.006592 -0.000770 10 N -0.004670 -0.000234 0.818581 6.702825 -0.000174 -0.000348 11 C 0.001935 -0.000144 -0.006592 -0.000174 4.699960 0.808172 12 N -0.000144 -0.000000 -0.000770 -0.000348 0.808172 6.725164 13 C -0.006592 -0.000770 -0.004587 -0.000665 -0.065360 -0.004270 14 N -0.000174 -0.000348 -0.000665 -0.000410 -0.004670 -0.000234 15 H -0.000028 -0.000010 -0.000077 -0.000000 -0.003655 0.000672 16 C 0.000070 -0.004268 -0.000121 -0.000000 0.003649 -0.000021 17 H 0.000026 -0.000029 0.000010 0.000000 0.000001 0.000000 18 H 0.000058 0.000106 0.000001 -0.000000 -0.000114 -0.000001 19 H 0.007258 0.004089 0.000014 -0.000000 0.000100 -0.000000 20 H -0.000008 0.000002 0.000001 -0.000000 0.000008 -0.000006 21 H 0.000008 -0.000006 -0.000131 -0.000000 -0.000008 0.000002 22 H -0.003655 0.000672 -0.005209 -0.000132 -0.000028 -0.000010 23 C 0.003649 -0.000021 -0.005617 -0.002689 0.000070 -0.004268 24 H 0.000001 0.000000 0.009043 0.001431 0.000026 -0.000029 25 H -0.000114 -0.000001 0.000388 0.000061 0.000058 0.000106 26 H 0.000100 -0.000000 -0.001436 -0.000134 0.007258 0.004089 13 14 15 16 17 18 1 C 0.002733 -0.000053 0.000360 0.000785 -0.000030 -0.000003 2 C 0.000740 0.000010 0.001581 -0.001314 -0.000032 0.000085 3 C 0.004045 -0.000059 -0.036956 -0.053966 0.004956 -0.003286 4 C -0.052111 -0.002069 0.378149 0.355100 -0.028214 -0.026304 5 C 0.258174 -0.069388 -0.040565 -0.037997 -0.006577 0.004561 6 C -0.048580 -0.002077 0.005095 -0.006887 0.000278 -0.000018 7 C -0.006592 -0.000174 -0.000028 0.000070 0.000026 0.000058 8 N -0.000770 -0.000348 -0.000010 -0.004268 -0.000029 0.000106 9 C -0.004587 -0.000665 -0.000077 -0.000121 0.000010 0.000001 10 N -0.000665 -0.000410 -0.000000 -0.000000 0.000000 -0.000000 11 C -0.065360 -0.004670 -0.003655 0.003649 0.000001 -0.000114 12 N -0.004270 -0.000234 0.000672 -0.000021 0.000000 -0.000001 13 C 4.714469 0.818581 -0.005209 -0.005617 0.009043 0.000388 14 N 0.818581 6.702825 -0.000132 -0.002689 0.001431 0.000061 15 H -0.005209 -0.000132 0.559197 -0.041151 -0.002247 -0.004514 16 C -0.005617 -0.002689 -0.041151 5.178803 0.362545 0.363631 17 H 0.009043 0.001431 -0.002247 0.362545 0.528122 -0.026210 18 H 0.000388 0.000061 -0.004514 0.363631 -0.026210 0.551055 19 H -0.001436 -0.000134 0.004501 0.370209 -0.024736 -0.025091 20 H -0.000131 -0.000000 -0.003510 -0.000767 -0.000108 0.002541 21 H 0.000001 -0.000000 -0.000147 -0.000134 0.000003 -0.000006 22 H -0.000077 -0.000000 -0.000003 0.000049 -0.000002 -0.000001 23 C -0.000121 -0.000000 0.000049 -0.000034 0.000001 -0.000000 24 H 0.000010 0.000000 -0.000002 0.000001 -0.000000 0.000000 25 H 0.000001 -0.000000 -0.000001 -0.000000 0.000000 0.000000 26 H 0.000014 -0.000000 -0.000014 0.000004 -0.000000 -0.000000 19 20 21 22 23 24 1 C -0.000065 0.005376 -0.046347 0.378149 0.355100 -0.028214 2 C 0.001453 -0.030976 0.361407 -0.036956 -0.053966 0.004956 3 C -0.003395 0.361407 -0.030976 0.001581 -0.001314 -0.000032 4 C -0.032210 -0.046347 0.005376 0.000360 0.000785 -0.000030 5 C -0.003784 0.004189 0.000090 0.005095 -0.006887 0.000278 6 C 0.001746 0.000090 0.004189 -0.040565 -0.037997 -0.006577 7 C 0.007258 -0.000008 0.000008 -0.003655 0.003649 0.000001 8 N 0.004089 0.000002 -0.000006 0.000672 -0.000021 0.000000 9 C 0.000014 0.000001 -0.000131 -0.005209 -0.005617 0.009043 10 N -0.000000 -0.000000 -0.000000 -0.000132 -0.002689 0.001431 11 C 0.000100 0.000008 -0.000008 -0.000028 0.000070 0.000026 12 N -0.000000 -0.000006 0.000002 -0.000010 -0.004268 -0.000029 13 C -0.001436 -0.000131 0.000001 -0.000077 -0.000121 0.000010 14 N -0.000134 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 15 H 0.004501 -0.003510 -0.000147 -0.000003 0.000049 -0.000002 16 C 0.370209 -0.000767 -0.000134 0.000049 -0.000034 0.000001 17 H -0.024736 -0.000108 0.000003 -0.000002 0.000001 -0.000000 18 H -0.025091 0.002541 -0.000006 -0.000001 -0.000000 0.000000 19 H 0.511168 -0.000179 -0.000037 -0.000014 0.000004 -0.000000 20 H -0.000179 0.561336 -0.007972 -0.000147 -0.000134 0.000003 21 H -0.000037 -0.007972 0.561336 -0.003510 -0.000767 -0.000108 22 H -0.000014 -0.000147 -0.003510 0.559197 -0.041151 -0.002247 23 C 0.000004 -0.000134 -0.000767 -0.041151 5.178803 0.362545 24 H -0.000000 0.000003 -0.000108 -0.002247 0.362545 0.528122 25 H -0.000000 -0.000006 0.002541 -0.004514 0.363631 -0.026210 26 H -0.000000 -0.000037 -0.000179 0.004501 0.370209 -0.024736 25 26 1 C -0.026304 -0.032210 2 C -0.003286 -0.003395 3 C 0.000085 0.001453 4 C -0.000003 -0.000065 5 C -0.000018 0.001746 6 C 0.004561 -0.003784 7 C -0.000114 0.000100 8 N -0.000001 -0.000000 9 C 0.000388 -0.001436 10 N 0.000061 -0.000134 11 C 0.000058 0.007258 12 N 0.000106 0.004089 13 C 0.000001 0.000014 14 N -0.000000 -0.000000 15 H -0.000001 -0.000014 16 C -0.000000 0.000004 17 H 0.000000 -0.000000 18 H 0.000000 -0.000000 19 H -0.000000 -0.000000 20 H -0.000006 -0.000037 21 H 0.002541 -0.000179 22 H -0.004514 0.004501 23 C 0.363631 0.370209 24 H -0.026210 -0.024736 25 H 0.551055 -0.025091 26 H -0.025091 0.511168 Mulliken charges: 1 1 C -0.142901 2 C -0.099145 3 C -0.099145 4 C -0.142901 5 C -0.054431 6 C -0.054431 7 C 0.402633 8 N -0.453159 9 C 0.387325 10 N -0.439806 11 C 0.402633 12 N -0.453159 13 C 0.387325 14 N -0.439806 15 H 0.188617 16 C -0.479877 17 H 0.181768 18 H 0.163060 19 H 0.190540 20 H 0.155375 21 H 0.155375 22 H 0.188617 23 C -0.479877 24 H 0.181768 25 H 0.163060 26 H 0.190540 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045717 2 C 0.056230 3 C 0.056230 4 C 0.045717 5 C -0.054431 6 C -0.054431 7 C 0.402633 8 N -0.453159 9 C 0.387325 10 N -0.439806 11 C 0.402633 12 N -0.453159 13 C 0.387325 14 N -0.439806 16 C 0.055491 23 C 0.055491 Electronic spatial extent (au): = 2686.7083 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -6.5529 Tot= 6.5529 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.5957 YY= -93.6121 ZZ= -99.3073 XY= 8.5772 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4240 YY= 6.5596 ZZ= 0.8644 XY= 8.5772 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -58.6065 XYY= 0.0000 XXY= -0.0000 XXZ= -8.9957 XZZ= 0.0000 YZZ= -0.0000 YYZ= -37.9366 XYZ= -8.5043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1221.7542 YYYY= -1387.3110 ZZZZ= -1260.6191 XXXY= 84.3643 XXXZ= 0.0000 YYYX= 2.5025 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -427.0765 XXZZ= -378.5334 YYZZ= -488.0511 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -8.6737 N-N= 1.028971178244D+03 E-N=-3.637897186568D+03 KE= 6.754985575765D+02 Symmetry A KE= 3.392541580480D+02 Symmetry B KE= 3.362443995285D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.379070 21.962916 2 O -14.379070 21.962828 3 O -14.377118 21.963078 4 O -14.377118 21.963008 5 O -10.341400 15.893927 6 O -10.341228 15.899711 7 O -10.272461 15.877272 8 O -10.272454 15.874857 9 O -10.268959 15.876248 10 O -10.268955 15.875562 11 O -10.263341 15.889060 12 O -10.263340 15.889159 13 O -10.233420 15.874563 14 O -10.232581 15.889098 15 O -10.215736 15.883817 16 O -10.215736 15.883764 17 O -0.976271 1.713814 18 O -0.947972 2.212371 19 O -0.938990 2.297412 20 O -0.938219 2.314593 21 O -0.913853 1.929141 22 O -0.854446 1.520949 23 O -0.836609 1.560337 24 O -0.766724 1.532013 25 O -0.751646 1.453678 26 O -0.674654 1.409607 27 O -0.660587 1.359314 28 O -0.631545 1.423856 29 O -0.602336 1.230015 30 O -0.572764 1.619062 31 O -0.566346 1.411126 32 O -0.524914 1.194827 33 O -0.492380 1.211752 34 O -0.491835 1.129865 35 O -0.457351 1.189882 36 O -0.449934 1.113179 37 O -0.426975 1.407576 38 O -0.424503 1.150953 39 O -0.410248 1.247377 40 O -0.409214 1.291058 41 O -0.402262 1.920710 42 O -0.399990 1.801379 43 O -0.398990 1.854550 44 O -0.391980 1.567638 45 O -0.390571 1.637181 46 O -0.383842 1.450792 47 O -0.379162 1.437362 48 O -0.376124 1.476253 49 O -0.366816 1.491392 50 O -0.364611 1.396814 51 O -0.360828 1.535718 52 O -0.358660 1.531183 53 O -0.356088 1.553201 54 O -0.349344 1.501363 55 O -0.288723 1.211117 56 V -0.048107 1.708471 57 V -0.032039 1.632234 58 V -0.030660 1.747956 59 V -0.026121 1.612097 60 V -0.011105 1.625203 61 V 0.000761 1.737208 62 V 0.013346 1.779062 63 V 0.027042 1.468102 64 V 0.032012 1.895698 65 V 0.048914 1.760394 66 V 0.072782 1.300525 67 V 0.087679 1.291221 68 V 0.094915 1.380803 69 V 0.120796 1.502701 70 V 0.125927 1.665798 71 V 0.128492 1.119600 72 V 0.140167 1.206761 73 V 0.147488 1.185474 74 V 0.148009 1.696315 75 V 0.150437 1.243424 76 V 0.152805 1.471280 77 V 0.172484 1.462989 78 V 0.177302 1.679138 79 V 0.185293 1.889391 80 V 0.199385 1.726330 81 V 0.217531 1.684985 82 V 0.219199 1.771355 83 V 0.231942 1.967327 84 V 0.252967 2.053070 85 V 0.314533 1.903399 86 V 0.327406 1.800873 87 V 0.336675 2.007465 88 V 0.405590 1.956611 89 V 0.411598 1.692031 90 V 0.434708 2.044230 91 V 0.456761 1.952893 92 V 0.458232 1.985635 93 V 0.483619 2.005224 94 V 0.489057 1.788664 95 V 0.501793 1.942351 96 V 0.519425 2.026157 97 V 0.534641 1.893580 98 V 0.536271 2.050155 99 V 0.548443 2.145275 100 V 0.557701 2.066243 101 V 0.569155 2.314444 102 V 0.569759 2.148141 103 V 0.601869 2.455813 104 V 0.607873 2.016032 105 V 0.614071 2.324516 106 V 0.625120 2.133136 107 V 0.634408 1.836601 108 V 0.644669 2.137122 109 V 0.650584 1.943219 110 V 0.659371 2.081694 111 V 0.664076 2.078319 112 V 0.675396 2.213625 113 V 0.684826 2.282127 114 V 0.693393 2.538773 115 V 0.712539 2.462520 116 V 0.719425 2.547873 117 V 0.730998 2.337319 118 V 0.732722 2.505369 119 V 0.745003 2.469947 120 V 0.755528 2.628357 121 V 0.759950 2.690259 122 V 0.773229 2.418208 123 V 0.775914 2.660772 124 V 0.787571 2.548623 125 V 0.788901 2.662486 126 V 0.811493 2.736373 127 V 0.815485 2.637526 128 V 0.826284 2.711601 129 V 0.830331 2.440437 130 V 0.839411 2.620144 131 V 0.856956 2.501084 132 V 0.861284 2.417404 133 V 0.873232 2.611768 134 V 0.887133 3.141774 135 V 0.887699 2.678755 136 V 0.900604 2.366974 137 V 0.908996 2.900633 138 V 0.910131 2.877177 139 V 0.920829 2.546291 140 V 0.921111 2.683517 141 V 0.948706 2.634256 142 V 0.952923 2.931093 143 V 0.988627 2.552642 144 V 0.997068 2.830744 145 V 1.014423 2.601885 146 V 1.034313 3.046064 147 V 1.038968 2.466185 148 V 1.056711 2.379225 149 V 1.082872 2.575643 150 V 1.119172 2.584231 151 V 1.143674 2.456541 152 V 1.183751 2.499545 153 V 1.226755 2.485979 154 V 1.276093 2.550652 155 V 1.283076 2.585891 156 V 1.289168 2.668752 157 V 1.297633 2.532019 158 V 1.394538 2.744726 159 V 1.412650 2.747039 160 V 1.429941 2.787612 161 V 1.442828 2.732998 162 V 1.464138 2.626641 163 V 1.480587 2.704081 164 V 1.492592 2.747152 165 V 1.499858 2.667140 166 V 1.499914 2.702970 167 V 1.517171 2.731620 168 V 1.528836 2.746161 169 V 1.544319 2.781501 170 V 1.549533 2.794081 171 V 1.569842 2.822089 172 V 1.591761 2.817014 173 V 1.626045 2.860767 174 V 1.628858 2.937814 175 V 1.654088 2.863075 176 V 1.664692 2.943417 177 V 1.674070 2.969851 178 V 1.678767 3.121449 179 V 1.720397 3.119962 180 V 1.731374 3.108333 181 V 1.746652 3.130308 182 V 1.762586 3.196699 183 V 1.788012 3.129090 184 V 1.794069 3.102073 185 V 1.826364 3.106993 186 V 1.832851 3.318059 187 V 1.841283 3.260906 188 V 1.856361 3.281400 189 V 1.866371 3.237839 190 V 1.878340 3.232456 191 V 1.902941 3.271390 192 V 1.908338 3.302451 193 V 1.925577 3.161027 194 V 1.932130 3.329705 195 V 1.965331 3.239686 196 V 1.967483 3.433838 197 V 1.979533 3.287549 198 V 1.980901 3.239031 199 V 2.013246 3.348754 200 V 2.018865 3.399200 201 V 2.023863 3.350183 202 V 2.042132 3.459369 203 V 2.044557 3.337837 204 V 2.074220 3.465642 205 V 2.094453 3.689903 206 V 2.104284 3.455908 207 V 2.118483 3.538143 208 V 2.124896 3.504621 209 V 2.145226 3.576219 210 V 2.156367 3.716124 211 V 2.173284 3.607648 212 V 2.175509 3.813852 213 V 2.201145 3.706827 214 V 2.257282 3.619183 215 V 2.271398 3.867501 216 V 2.293290 3.731170 217 V 2.325125 3.721969 218 V 2.377266 3.783684 219 V 2.435514 3.988943 220 V 2.437284 4.049675 221 V 2.482304 4.017790 222 V 2.502292 3.965385 223 V 2.537936 4.152799 224 V 2.572329 4.157396 225 V 2.572533 4.011703 226 V 2.595652 4.081708 227 V 2.608000 4.020149 228 V 2.650713 4.192525 229 V 2.728009 4.215902 230 V 2.740670 4.319634 231 V 2.755050 4.508556 232 V 2.776549 4.506085 233 V 2.794282 4.671121 234 V 2.796971 4.664555 235 V 2.802329 4.622555 236 V 2.867376 4.525724 237 V 2.871329 4.447157 238 V 2.890484 4.386866 239 V 2.929850 4.515580 240 V 3.027682 4.762688 241 V 3.145187 6.080501 242 V 3.202551 6.107080 243 V 3.310222 6.252409 244 V 3.384066 6.327666 245 V 4.045614 10.310016 246 V 4.054443 10.085185 247 V 4.076873 10.340967 248 V 4.098537 10.183168 249 V 4.154784 10.418694 250 V 4.208278 10.439978 251 V 4.225359 10.381905 252 V 4.241913 10.312531 253 V 4.326839 10.379073 254 V 4.388986 10.350153 255 V 4.419779 10.368362 256 V 4.471750 10.572336 257 V 4.508672 10.742027 258 V 4.604992 10.818476 259 V 4.893098 11.262732 260 V 5.078407 11.951113 Total kinetic energy from orbitals= 6.754985575765D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C12H10N4 Storage needed: 205114 in NPA, 271871 in NBO ( 104853960 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99912 -10.11994 2 C 1 S Val( 2S) 0.96561 -0.27170 3 C 1 S Ryd( 3S) 0.00106 1.54170 4 C 1 S Ryd( 4S) 0.00003 4.32120 5 C 1 px Val( 2p) 1.23137 -0.15756 6 C 1 px Ryd( 3p) 0.00438 0.90192 7 C 1 py Val( 2p) 1.06386 -0.14055 8 C 1 py Ryd( 3p) 0.00267 0.76220 9 C 1 pz Val( 2p) 0.99854 -0.13474 10 C 1 pz Ryd( 3p) 0.00274 0.69901 11 C 1 dxy Ryd( 3d) 0.00068 2.12809 12 C 1 dxz Ryd( 3d) 0.00039 1.95768 13 C 1 dyz Ryd( 3d) 0.00100 2.23068 14 C 1 dx2y2 Ryd( 3d) 0.00098 2.12046 15 C 1 dz2 Ryd( 3d) 0.00076 2.18016 16 C 2 S Cor( 1S) 1.99899 -10.08506 17 C 2 S Val( 2S) 0.95800 -0.21697 18 C 2 S Ryd( 3S) 0.00157 1.01816 19 C 2 S Ryd( 4S) 0.00005 4.22246 20 C 2 px Val( 2p) 1.02684 -0.12875 21 C 2 px Ryd( 3p) 0.00290 0.63167 22 C 2 py Val( 2p) 1.08421 -0.09678 23 C 2 py Ryd( 3p) 0.00408 0.71521 24 C 2 pz Val( 2p) 1.13508 -0.09218 25 C 2 pz Ryd( 3p) 0.00484 1.00595 26 C 2 dxy Ryd( 3d) 0.00058 2.22040 27 C 2 dxz Ryd( 3d) 0.00028 1.95293 28 C 2 dyz Ryd( 3d) 0.00069 2.21129 29 C 2 dx2y2 Ryd( 3d) 0.00075 2.05941 30 C 2 dz2 Ryd( 3d) 0.00075 2.20783 31 C 3 S Cor( 1S) 1.99899 -10.08506 32 C 3 S Val( 2S) 0.95800 -0.21697 33 C 3 S Ryd( 3S) 0.00157 1.01816 34 C 3 S Ryd( 4S) 0.00005 4.22246 35 C 3 px Val( 2p) 1.02684 -0.12875 36 C 3 px Ryd( 3p) 0.00290 0.63167 37 C 3 py Val( 2p) 1.08421 -0.09678 38 C 3 py Ryd( 3p) 0.00408 0.71521 39 C 3 pz Val( 2p) 1.13508 -0.09218 40 C 3 pz Ryd( 3p) 0.00484 1.00595 41 C 3 dxy Ryd( 3d) 0.00058 2.22040 42 C 3 dxz Ryd( 3d) 0.00028 1.95293 43 C 3 dyz Ryd( 3d) 0.00069 2.21129 44 C 3 dx2y2 Ryd( 3d) 0.00075 2.05941 45 C 3 dz2 Ryd( 3d) 0.00075 2.20783 46 C 4 S Cor( 1S) 1.99912 -10.11994 47 C 4 S Val( 2S) 0.96561 -0.27170 48 C 4 S Ryd( 3S) 0.00106 1.54170 49 C 4 S Ryd( 4S) 0.00003 4.32120 50 C 4 px Val( 2p) 1.23137 -0.15756 51 C 4 px Ryd( 3p) 0.00438 0.90192 52 C 4 py Val( 2p) 1.06386 -0.14055 53 C 4 py Ryd( 3p) 0.00267 0.76220 54 C 4 pz Val( 2p) 0.99854 -0.13474 55 C 4 pz Ryd( 3p) 0.00274 0.69901 56 C 4 dxy Ryd( 3d) 0.00068 2.12809 57 C 4 dxz Ryd( 3d) 0.00039 1.95768 58 C 4 dyz Ryd( 3d) 0.00100 2.23068 59 C 4 dx2y2 Ryd( 3d) 0.00098 2.12046 60 C 4 dz2 Ryd( 3d) 0.00076 2.18016 61 C 5 S Cor( 1S) 1.99877 -10.19152 62 C 5 S Val( 2S) 0.92589 -0.26933 63 C 5 S Ryd( 3S) 0.00163 1.83520 64 C 5 S Ryd( 4S) 0.00002 4.42686 65 C 5 px Val( 2p) 1.05883 -0.19921 66 C 5 px Ryd( 3p) 0.00217 0.91066 67 C 5 py Val( 2p) 1.08708 -0.19878 68 C 5 py Ryd( 3p) 0.00281 0.94496 69 C 5 pz Val( 2p) 1.11440 -0.20296 70 C 5 pz Ryd( 3p) 0.00297 0.95249 71 C 5 dxy Ryd( 3d) 0.00113 2.31999 72 C 5 dxz Ryd( 3d) 0.00071 1.90924 73 C 5 dyz Ryd( 3d) 0.00101 2.34889 74 C 5 dx2y2 Ryd( 3d) 0.00067 2.04581 75 C 5 dz2 Ryd( 3d) 0.00103 2.23130 76 C 6 S Cor( 1S) 1.99877 -10.19152 77 C 6 S Val( 2S) 0.92589 -0.26933 78 C 6 S Ryd( 3S) 0.00163 1.83520 79 C 6 S Ryd( 4S) 0.00002 4.42686 80 C 6 px Val( 2p) 1.05883 -0.19921 81 C 6 px Ryd( 3p) 0.00217 0.91066 82 C 6 py Val( 2p) 1.08708 -0.19878 83 C 6 py Ryd( 3p) 0.00281 0.94496 84 C 6 pz Val( 2p) 1.11440 -0.20296 85 C 6 pz Ryd( 3p) 0.00297 0.95249 86 C 6 dxy Ryd( 3d) 0.00113 2.31999 87 C 6 dxz Ryd( 3d) 0.00071 1.90924 88 C 6 dyz Ryd( 3d) 0.00101 2.34889 89 C 6 dx2y2 Ryd( 3d) 0.00067 2.04581 90 C 6 dz2 Ryd( 3d) 0.00103 2.23130 91 C 7 S Cor( 1S) 1.99936 -10.14012 92 C 7 S Val( 2S) 0.82551 -0.18601 93 C 7 S Ryd( 3S) 0.01131 0.96642 94 C 7 S Ryd( 4S) 0.00027 3.93814 95 C 7 px Val( 2p) 0.96798 -0.02867 96 C 7 px Ryd( 3p) 0.01541 0.71860 97 C 7 py Val( 2p) 0.94697 -0.09720 98 C 7 py Ryd( 3p) 0.00705 0.72552 99 C 7 pz Val( 2p) 0.93692 -0.14100 100 C 7 pz Ryd( 3p) 0.00240 0.66890 101 C 7 dxy Ryd( 3d) 0.00057 2.69906 102 C 7 dxz Ryd( 3d) 0.00055 2.23038 103 C 7 dyz Ryd( 3d) 0.00039 1.97482 104 C 7 dx2y2 Ryd( 3d) 0.00075 2.45125 105 C 7 dz2 Ryd( 3d) 0.00020 2.11196 106 N 8 S Cor( 1S) 1.99963 -14.11286 107 N 8 S Val( 2S) 1.58886 -0.62014 108 N 8 S Ryd( 3S) 0.00424 1.86460 109 N 8 S Ryd( 4S) 0.00001 4.03314 110 N 8 px Val( 2p) 1.38993 -0.20757 111 N 8 px Ryd( 3p) 0.00168 0.76610 112 N 8 py Val( 2p) 1.18573 -0.18838 113 N 8 py Ryd( 3p) 0.00093 0.79906 114 N 8 pz Val( 2p) 1.06661 -0.17598 115 N 8 pz Ryd( 3p) 0.00030 0.79427 116 N 8 dxy Ryd( 3d) 0.00400 2.23975 117 N 8 dxz Ryd( 3d) 0.00305 1.83278 118 N 8 dyz Ryd( 3d) 0.00117 1.76111 119 N 8 dx2y2 Ryd( 3d) 0.00412 1.96461 120 N 8 dz2 Ryd( 3d) 0.00133 1.91536 121 C 9 S Cor( 1S) 1.99937 -10.13660 122 C 9 S Val( 2S) 0.82296 -0.18087 123 C 9 S Ryd( 3S) 0.01126 0.97294 124 C 9 S Ryd( 4S) 0.00027 3.94077 125 C 9 px Val( 2p) 0.95045 -0.13986 126 C 9 px Ryd( 3p) 0.00203 0.66928 127 C 9 py Val( 2p) 0.95150 -0.08667 128 C 9 py Ryd( 3p) 0.00805 0.71736 129 C 9 pz Val( 2p) 0.96009 -0.02947 130 C 9 pz Ryd( 3p) 0.01458 0.72278 131 C 9 dxy Ryd( 3d) 0.00036 1.98524 132 C 9 dxz Ryd( 3d) 0.00046 2.20139 133 C 9 dyz Ryd( 3d) 0.00061 2.73058 134 C 9 dx2y2 Ryd( 3d) 0.00020 2.03253 135 C 9 dz2 Ryd( 3d) 0.00075 2.51641 136 N 10 S Cor( 1S) 1.99963 -14.11077 137 N 10 S Val( 2S) 1.58985 -0.61735 138 N 10 S Ryd( 3S) 0.00428 1.86904 139 N 10 S Ryd( 4S) 0.00001 4.03751 140 N 10 px Val( 2p) 1.04534 -0.17141 141 N 10 px Ryd( 3p) 0.00033 0.79155 142 N 10 py Val( 2p) 1.21358 -0.18673 143 N 10 py Ryd( 3p) 0.00101 0.78606 144 N 10 pz Val( 2p) 1.36736 -0.20106 145 N 10 pz Ryd( 3p) 0.00167 0.77184 146 N 10 dxy Ryd( 3d) 0.00132 1.76676 147 N 10 dxz Ryd( 3d) 0.00282 1.82729 148 N 10 dyz Ryd( 3d) 0.00401 2.26997 149 N 10 dx2y2 Ryd( 3d) 0.00132 1.81777 150 N 10 dz2 Ryd( 3d) 0.00415 2.03773 151 C 11 S Cor( 1S) 1.99936 -10.14012 152 C 11 S Val( 2S) 0.82551 -0.18601 153 C 11 S Ryd( 3S) 0.01131 0.96642 154 C 11 S Ryd( 4S) 0.00027 3.93814 155 C 11 px Val( 2p) 0.96798 -0.02867 156 C 11 px Ryd( 3p) 0.01541 0.71860 157 C 11 py Val( 2p) 0.94697 -0.09720 158 C 11 py Ryd( 3p) 0.00705 0.72552 159 C 11 pz Val( 2p) 0.93692 -0.14100 160 C 11 pz Ryd( 3p) 0.00240 0.66890 161 C 11 dxy Ryd( 3d) 0.00057 2.69906 162 C 11 dxz Ryd( 3d) 0.00055 2.23038 163 C 11 dyz Ryd( 3d) 0.00039 1.97482 164 C 11 dx2y2 Ryd( 3d) 0.00075 2.45125 165 C 11 dz2 Ryd( 3d) 0.00020 2.11196 166 N 12 S Cor( 1S) 1.99963 -14.11286 167 N 12 S Val( 2S) 1.58886 -0.62014 168 N 12 S Ryd( 3S) 0.00424 1.86460 169 N 12 S Ryd( 4S) 0.00001 4.03314 170 N 12 px Val( 2p) 1.38993 -0.20757 171 N 12 px Ryd( 3p) 0.00168 0.76610 172 N 12 py Val( 2p) 1.18573 -0.18838 173 N 12 py Ryd( 3p) 0.00093 0.79906 174 N 12 pz Val( 2p) 1.06661 -0.17598 175 N 12 pz Ryd( 3p) 0.00030 0.79427 176 N 12 dxy Ryd( 3d) 0.00400 2.23975 177 N 12 dxz Ryd( 3d) 0.00305 1.83278 178 N 12 dyz Ryd( 3d) 0.00117 1.76111 179 N 12 dx2y2 Ryd( 3d) 0.00412 1.96461 180 N 12 dz2 Ryd( 3d) 0.00133 1.91536 181 C 13 S Cor( 1S) 1.99937 -10.13660 182 C 13 S Val( 2S) 0.82296 -0.18087 183 C 13 S Ryd( 3S) 0.01126 0.97294 184 C 13 S Ryd( 4S) 0.00027 3.94077 185 C 13 px Val( 2p) 0.95045 -0.13986 186 C 13 px Ryd( 3p) 0.00203 0.66928 187 C 13 py Val( 2p) 0.95150 -0.08667 188 C 13 py Ryd( 3p) 0.00805 0.71736 189 C 13 pz Val( 2p) 0.96009 -0.02947 190 C 13 pz Ryd( 3p) 0.01458 0.72278 191 C 13 dxy Ryd( 3d) 0.00036 1.98524 192 C 13 dxz Ryd( 3d) 0.00046 2.20139 193 C 13 dyz Ryd( 3d) 0.00061 2.73058 194 C 13 dx2y2 Ryd( 3d) 0.00020 2.03253 195 C 13 dz2 Ryd( 3d) 0.00075 2.51641 196 N 14 S Cor( 1S) 1.99963 -14.11077 197 N 14 S Val( 2S) 1.58985 -0.61735 198 N 14 S Ryd( 3S) 0.00428 1.86904 199 N 14 S Ryd( 4S) 0.00001 4.03751 200 N 14 px Val( 2p) 1.04534 -0.17141 201 N 14 px Ryd( 3p) 0.00033 0.79155 202 N 14 py Val( 2p) 1.21358 -0.18673 203 N 14 py Ryd( 3p) 0.00101 0.78606 204 N 14 pz Val( 2p) 1.36736 -0.20106 205 N 14 pz Ryd( 3p) 0.00167 0.77184 206 N 14 dxy Ryd( 3d) 0.00132 1.76676 207 N 14 dxz Ryd( 3d) 0.00282 1.82729 208 N 14 dyz Ryd( 3d) 0.00401 2.26997 209 N 14 dx2y2 Ryd( 3d) 0.00132 1.81777 210 N 14 dz2 Ryd( 3d) 0.00415 2.03773 211 H 15 S Val( 1S) 0.70671 0.04595 212 H 15 S Ryd( 2S) 0.00156 0.64165 213 C 16 S Cor( 1S) 1.99939 -10.08671 214 C 16 S Val( 2S) 1.10809 -0.29854 215 C 16 S Ryd( 3S) 0.00050 1.28737 216 C 16 S Ryd( 4S) 0.00001 4.22340 217 C 16 px Val( 2p) 1.21301 -0.11583 218 C 16 px Ryd( 3p) 0.00174 0.61807 219 C 16 py Val( 2p) 1.09897 -0.10969 220 C 16 py Ryd( 3p) 0.00178 0.61198 221 C 16 pz Val( 2p) 1.26286 -0.12501 222 C 16 pz Ryd( 3p) 0.00196 0.71739 223 C 16 dxy Ryd( 3d) 0.00048 2.05379 224 C 16 dxz Ryd( 3d) 0.00023 1.86656 225 C 16 dyz Ryd( 3d) 0.00102 2.12558 226 C 16 dx2y2 Ryd( 3d) 0.00086 2.10408 227 C 16 dz2 Ryd( 3d) 0.00071 2.06520 228 H 17 S Val( 1S) 0.74370 0.06082 229 H 17 S Ryd( 2S) 0.00100 0.68054 230 H 18 S Val( 1S) 0.74587 0.04962 231 H 18 S Ryd( 2S) 0.00066 0.63452 232 H 19 S Val( 1S) 0.74399 0.06546 233 H 19 S Ryd( 2S) 0.00148 0.73817 234 H 20 S Val( 1S) 0.74375 0.05429 235 H 20 S Ryd( 2S) 0.00090 0.56630 236 H 21 S Val( 1S) 0.74375 0.05429 237 H 21 S Ryd( 2S) 0.00090 0.56630 238 H 22 S Val( 1S) 0.70671 0.04595 239 H 22 S Ryd( 2S) 0.00156 0.64165 240 C 23 S Cor( 1S) 1.99939 -10.08671 241 C 23 S Val( 2S) 1.10809 -0.29854 242 C 23 S Ryd( 3S) 0.00050 1.28737 243 C 23 S Ryd( 4S) 0.00001 4.22340 244 C 23 px Val( 2p) 1.21301 -0.11583 245 C 23 px Ryd( 3p) 0.00174 0.61807 246 C 23 py Val( 2p) 1.09897 -0.10969 247 C 23 py Ryd( 3p) 0.00178 0.61198 248 C 23 pz Val( 2p) 1.26286 -0.12501 249 C 23 pz Ryd( 3p) 0.00196 0.71739 250 C 23 dxy Ryd( 3d) 0.00048 2.05379 251 C 23 dxz Ryd( 3d) 0.00023 1.86656 252 C 23 dyz Ryd( 3d) 0.00102 2.12558 253 C 23 dx2y2 Ryd( 3d) 0.00086 2.10408 254 C 23 dz2 Ryd( 3d) 0.00071 2.06520 255 H 24 S Val( 1S) 0.74370 0.06082 256 H 24 S Ryd( 2S) 0.00100 0.68054 257 H 25 S Val( 1S) 0.74587 0.04962 258 H 25 S Ryd( 2S) 0.00066 0.63452 259 H 26 S Val( 1S) 0.74399 0.06546 260 H 26 S Ryd( 2S) 0.00148 0.73817 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.27320 1.99912 4.25938 0.01470 6.27320 C 2 -0.21960 1.99899 4.20413 0.01648 6.21960 C 3 -0.21960 1.99899 4.20413 0.01648 6.21960 C 4 -0.27320 1.99912 4.25938 0.01470 6.27320 C 5 -0.19912 1.99877 4.18621 0.01414 6.19912 C 6 -0.19912 1.99877 4.18621 0.01414 6.19912 C 7 0.28434 1.99936 3.67739 0.03891 5.71566 N 8 -0.25159 1.99963 5.23113 0.02083 7.25159 C 9 0.27706 1.99937 3.68500 0.03857 5.72294 N 10 -0.23667 1.99963 5.21613 0.02091 7.23667 C 11 0.28434 1.99936 3.67739 0.03891 5.71566 N 12 -0.25159 1.99963 5.23113 0.02083 7.25159 C 13 0.27706 1.99937 3.68500 0.03857 5.72294 N 14 -0.23667 1.99963 5.21613 0.02091 7.23667 H 15 0.29173 0.00000 0.70671 0.00156 0.70827 C 16 -0.69161 1.99939 4.68293 0.00929 6.69161 H 17 0.25531 0.00000 0.74370 0.00100 0.74469 H 18 0.25347 0.00000 0.74587 0.00066 0.74653 H 19 0.25453 0.00000 0.74399 0.00148 0.74547 H 20 0.25535 0.00000 0.74375 0.00090 0.74465 H 21 0.25535 0.00000 0.74375 0.00090 0.74465 H 22 0.29173 0.00000 0.70671 0.00156 0.70827 C 23 -0.69161 1.99939 4.68293 0.00929 6.69161 H 24 0.25531 0.00000 0.74370 0.00100 0.74469 H 25 0.25347 0.00000 0.74587 0.00066 0.74653 H 26 0.25453 0.00000 0.74399 0.00148 0.74547 ======================================================================= * Total * 0.00000 31.98849 77.65264 0.35887 110.00000 Natural Population -------------------------------------------------------- Core 31.98849 ( 99.9640% of 32) Valence 77.65264 ( 99.5547% of 78) Natural Minimal Basis 109.64113 ( 99.6738% of 110) Natural Rydberg Basis 0.35887 ( 0.3262% of 110) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.97)2p( 3.29)3p( 0.01) C 2 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 4 [core]2S( 0.97)2p( 3.29)3p( 0.01) C 5 [core]2S( 0.93)2p( 3.26)3p( 0.01) C 6 [core]2S( 0.93)2p( 3.26)3p( 0.01) C 7 [core]2S( 0.83)2p( 2.85)3S( 0.01)3p( 0.02) N 8 [core]2S( 1.59)2p( 3.64)3d( 0.01) C 9 [core]2S( 0.82)2p( 2.86)3S( 0.01)3p( 0.02) N 10 [core]2S( 1.59)2p( 3.63)3d( 0.01) C 11 [core]2S( 0.83)2p( 2.85)3S( 0.01)3p( 0.02) N 12 [core]2S( 1.59)2p( 3.64)3d( 0.01) C 13 [core]2S( 0.82)2p( 2.86)3S( 0.01)3p( 0.02) N 14 [core]2S( 1.59)2p( 3.63)3d( 0.01) H 15 1S( 0.71) C 16 [core]2S( 1.11)2p( 3.57)3p( 0.01) H 17 1S( 0.74) H 18 1S( 0.75) H 19 1S( 0.74) H 20 1S( 0.74) H 21 1S( 0.74) H 22 1S( 0.71) C 23 [core]2S( 1.11)2p( 3.57)3p( 0.01) H 24 1S( 0.74) H 25 1S( 0.75) H 26 1S( 0.74) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 109.02473 0.97527 16 35 0 4 0 0 0.03 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 3 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 31.98845 ( 99.964% of 32) Valence Lewis 77.03628 ( 98.764% of 78) ================== ============================ Total Lewis 109.02473 ( 99.113% of 110) ----------------------------------------------------- Valence non-Lewis 0.76307 ( 0.694% of 110) Rydberg non-Lewis 0.21220 ( 0.193% of 110) ================== ============================ Total non-Lewis 0.97527 ( 0.887% of 110) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97238) BD ( 1) C 1 - C 2 ( 51.95%) 0.7207* C 1 s( 26.40%)p 2.79( 73.55%)d 0.00( 0.05%) 0.0000 0.5138 -0.0052 0.0001 0.2317 -0.0132 0.4553 -0.0065 -0.6885 -0.0204 0.0064 -0.0080 -0.0163 -0.0045 0.0090 ( 48.05%) 0.6932* C 2 s( 32.30%)p 2.09( 67.66%)d 0.00( 0.04%) 0.0000 0.5683 0.0039 0.0010 -0.2263 -0.0185 -0.4013 -0.0174 0.6808 -0.0148 0.0056 -0.0068 -0.0124 -0.0035 0.0140 2. (1.94817) BD ( 1) C 1 - C 6 ( 45.33%) 0.6733* C 1 s( 25.24%)p 2.96( 74.71%)d 0.00( 0.06%) 0.0006 0.5023 -0.0106 0.0015 0.0838 -0.0112 0.4751 -0.0046 0.7170 0.0084 0.0025 0.0027 0.0193 -0.0067 0.0113 ( 54.67%) 0.7394* C 6 s( 27.88%)p 2.59( 72.10%)d 0.00( 0.03%) -0.0003 0.5280 -0.0001 0.0000 -0.0233 -0.0078 -0.4823 -0.0044 -0.6983 0.0087 0.0018 0.0040 0.0135 -0.0052 0.0070 3. (1.95960) BD ( 1) C 1 - H 22 ( 64.54%) 0.8034* C 1 s( 21.75%)p 3.59( 78.19%)d 0.00( 0.06%) 0.0002 -0.4661 -0.0161 0.0012 0.8532 -0.0181 0.2160 0.0001 0.0828 0.0026 -0.0098 -0.0042 -0.0010 -0.0195 0.0124 ( 35.46%) 0.5955* H 22 s(100.00%) -1.0000 -0.0035 4. (1.97245) BD ( 1) C 1 - C 23 ( 52.89%) 0.7273* C 1 s( 26.63%)p 2.75( 73.34%)d 0.00( 0.03%) -0.0000 0.5160 -0.0059 0.0002 0.4578 -0.0088 -0.7209 -0.0122 0.0626 -0.0021 -0.0149 0.0006 -0.0011 -0.0058 -0.0092 ( 47.11%) 0.6863* C 23 s( 27.90%)p 2.58( 72.05%)d 0.00( 0.05%) 0.0005 0.5281 -0.0118 0.0024 -0.4300 -0.0163 0.7316 0.0038 -0.0038 -0.0032 -0.0166 0.0006 0.0003 -0.0095 -0.0105 5. (1.98486) BD ( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 38.45%)p 1.60( 61.51%)d 0.00( 0.04%) -0.0000 0.6198 -0.0188 0.0023 0.3753 0.0162 0.6872 0.0250 0.0131 -0.0297 0.0146 0.0016 0.0030 -0.0090 -0.0084 ( 50.00%) 0.7071* C 3 s( 38.45%)p 1.60( 61.51%)d 0.00( 0.04%) -0.0000 0.6198 -0.0188 0.0023 -0.3753 -0.0162 -0.6872 -0.0250 0.0131 -0.0297 0.0146 -0.0016 -0.0030 -0.0090 -0.0084 6. (1.95712) BD ( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0000 0.0030 0.0029 0.0003 0.8759 -0.0138 -0.4813 0.0109 0.0048 -0.0016 0.0151 0.0028 -0.0016 0.0228 0.0002 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0030 -0.0029 -0.0003 0.8759 -0.0138 -0.4813 0.0109 -0.0048 0.0016 -0.0151 0.0028 -0.0016 -0.0228 -0.0002 7. (1.97564) BD ( 1) C 2 - H 21 ( 62.76%) 0.7922* C 2 s( 29.20%)p 2.42( 70.75%)d 0.00( 0.05%) 0.0004 -0.5402 -0.0121 0.0027 0.1983 -0.0028 0.3647 -0.0112 0.7314 -0.0096 -0.0049 -0.0076 -0.0145 0.0034 -0.0156 ( 37.24%) 0.6103* H 21 s(100.00%) -1.0000 -0.0018 8. (1.97238) BD ( 1) C 3 - C 4 ( 48.05%) 0.6932* C 3 s( 32.30%)p 2.09( 67.66%)d 0.00( 0.04%) 0.0000 0.5683 0.0039 0.0010 0.2263 0.0185 0.4013 0.0174 0.6808 -0.0148 0.0056 0.0068 0.0124 -0.0035 0.0140 ( 51.95%) 0.7207* C 4 s( 26.40%)p 2.79( 73.55%)d 0.00( 0.05%) 0.0000 0.5138 -0.0052 0.0001 -0.2317 0.0132 -0.4553 0.0065 -0.6885 -0.0204 0.0064 0.0080 0.0163 -0.0045 0.0090 9. (1.97564) BD ( 1) C 3 - H 20 ( 62.76%) 0.7922* C 3 s( 29.20%)p 2.42( 70.75%)d 0.00( 0.05%) 0.0004 -0.5402 -0.0121 0.0027 -0.1983 0.0028 -0.3647 0.0112 0.7314 -0.0096 -0.0049 0.0076 0.0145 0.0034 -0.0156 ( 37.24%) 0.6103* H 20 s(100.00%) -1.0000 -0.0018 10. (1.94817) BD ( 1) C 4 - C 5 ( 45.33%) 0.6733* C 4 s( 25.24%)p 2.96( 74.71%)d 0.00( 0.06%) 0.0006 0.5023 -0.0106 0.0015 -0.0838 0.0112 -0.4751 0.0046 0.7170 0.0084 0.0025 -0.0027 -0.0193 -0.0067 0.0113 ( 54.67%) 0.7394* C 5 s( 27.88%)p 2.59( 72.10%)d 0.00( 0.03%) -0.0003 0.5280 -0.0001 0.0000 0.0233 0.0078 0.4823 0.0044 -0.6983 0.0087 0.0018 -0.0040 -0.0135 -0.0052 0.0070 11. (1.95960) BD ( 1) C 4 - H 15 ( 64.54%) 0.8034* C 4 s( 21.75%)p 3.59( 78.19%)d 0.00( 0.06%) -0.0002 0.4661 0.0161 -0.0012 0.8532 -0.0181 0.2160 0.0001 -0.0828 -0.0026 0.0098 -0.0042 -0.0010 0.0195 -0.0124 ( 35.46%) 0.5955* H 15 s(100.00%) 1.0000 0.0035 12. (1.97245) BD ( 1) C 4 - C 16 ( 52.89%) 0.7273* C 4 s( 26.63%)p 2.75( 73.34%)d 0.00( 0.03%) -0.0000 0.5160 -0.0059 0.0002 -0.4578 0.0088 0.7209 0.0122 0.0626 -0.0021 -0.0149 -0.0006 0.0011 -0.0058 -0.0092 ( 47.11%) 0.6863* C 16 s( 27.90%)p 2.58( 72.05%)d 0.00( 0.05%) 0.0005 0.5281 -0.0118 0.0024 0.4300 0.0163 -0.7316 -0.0038 -0.0038 -0.0032 -0.0166 -0.0006 -0.0003 -0.0095 -0.0105 13. (1.93876) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 26.23%)p 2.81( 73.74%)d 0.00( 0.04%) 0.0000 0.5121 -0.0065 0.0002 -0.6880 -0.0006 -0.5137 0.0014 0.0094 0.0044 0.0163 -0.0039 -0.0013 0.0028 -0.0099 ( 50.00%) 0.7071* C 6 s( 26.23%)p 2.81( 73.74%)d 0.00( 0.04%) 0.0000 0.5121 -0.0065 0.0002 0.6880 0.0006 0.5137 -0.0014 0.0094 0.0044 0.0163 0.0039 0.0013 0.0028 -0.0099 14. (1.96711) BD ( 1) C 5 - C 11 ( 52.45%) 0.7242* C 5 s( 22.64%)p 3.41( 77.29%)d 0.00( 0.07%) -0.0003 0.4758 0.0026 0.0002 0.7247 0.0032 -0.4960 0.0010 0.0412 0.0031 -0.0199 0.0055 -0.0020 0.0094 -0.0124 ( 47.55%) 0.6896* C 11 s( 52.12%)p 0.92( 47.84%)d 0.00( 0.04%) 0.0004 0.7202 0.0500 0.0008 -0.5904 0.0189 0.3587 -0.0108 -0.0254 0.0028 -0.0153 0.0013 0.0000 0.0082 -0.0103 15. (1.96899) BD ( 1) C 5 - C 13 ( 52.69%) 0.7259* C 5 s( 23.25%)p 3.30( 76.68%)d 0.00( 0.07%) -0.0003 0.4822 -0.0002 0.0001 -0.0100 0.0011 0.5068 0.0000 0.7141 -0.0007 0.0010 0.0034 0.0198 -0.0053 0.0149 ( 47.31%) 0.6878* C 13 s( 52.04%)p 0.92( 47.92%)d 0.00( 0.04%) 0.0003 0.7197 0.0498 0.0008 -0.0072 0.0012 -0.4018 0.0109 -0.5633 0.0176 0.0005 0.0006 0.0172 -0.0059 0.0091 16. (1.96711) BD ( 1) C 6 - C 7 ( 52.45%) 0.7242* C 6 s( 22.64%)p 3.41( 77.29%)d 0.00( 0.07%) -0.0003 0.4758 0.0026 0.0002 -0.7247 -0.0032 0.4960 -0.0010 0.0412 0.0031 -0.0199 -0.0055 0.0020 0.0094 -0.0124 ( 47.55%) 0.6896* C 7 s( 52.12%)p 0.92( 47.84%)d 0.00( 0.04%) 0.0004 0.7202 0.0500 0.0008 0.5904 -0.0189 -0.3587 0.0108 -0.0254 0.0028 -0.0153 -0.0013 -0.0000 0.0082 -0.0103 17. (1.96899) BD ( 1) C 6 - C 9 ( 52.69%) 0.7259* C 6 s( 23.25%)p 3.30( 76.68%)d 0.00( 0.07%) -0.0003 0.4822 -0.0002 0.0001 0.0100 -0.0011 -0.5068 -0.0000 0.7141 -0.0007 0.0010 -0.0034 -0.0198 -0.0053 0.0149 ( 47.31%) 0.6878* C 9 s( 52.04%)p 0.92( 47.92%)d 0.00( 0.04%) 0.0003 0.7197 0.0498 0.0008 0.0072 -0.0012 0.4018 -0.0109 -0.5633 0.0176 0.0005 -0.0006 -0.0172 -0.0059 0.0091 18. (1.99575) BD ( 1) C 7 - N 8 ( 42.31%) 0.6505* C 7 s( 47.96%)p 1.08( 52.02%)d 0.00( 0.03%) -0.0002 0.6900 -0.0586 -0.0034 -0.5948 -0.0575 0.3998 0.0318 0.0471 0.0039 -0.0127 -0.0012 0.0005 0.0056 -0.0082 ( 57.69%) 0.7595* N 8 s( 46.21%)p 1.16( 53.44%)d 0.01( 0.35%) 0.0000 0.6787 -0.0374 0.0004 0.6278 0.0072 -0.3743 -0.0058 0.0117 0.0012 -0.0456 -0.0008 0.0003 0.0229 -0.0297 19. (1.98692) BD ( 2) C 7 - N 8 ( 46.74%) 0.6836* C 7 s( 0.07%)p99.99( 99.87%)d 0.90( 0.06%) 0.0001 -0.0257 0.0002 -0.0004 0.3833 -0.0047 0.5254 -0.0095 0.7587 -0.0086 -0.0056 -0.0152 0.0106 -0.0148 0.0011 ( 53.26%) 0.7298* N 8 s( 0.05%)p99.99( 99.56%)d 7.81( 0.39%) 0.0000 -0.0224 0.0012 0.0001 0.3391 0.0053 0.5517 0.0090 0.7589 0.0128 0.0182 0.0396 -0.0265 0.0364 -0.0015 20. (1.97988) BD ( 3) C 7 - N 8 ( 46.96%) 0.6852* C 7 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) -0.0001 -0.0079 0.0056 -0.0001 0.3811 -0.0041 0.6582 -0.0132 -0.6486 0.0076 -0.0082 0.0129 -0.0086 -0.0160 0.0001 ( 53.04%) 0.7283* N 8 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0029 0.0011 0.0002 0.3954 0.0049 0.6481 0.0085 -0.6477 -0.0091 0.0214 -0.0356 0.0197 0.0425 0.0018 21. (1.99578) BD ( 1) C 9 - N 10 ( 42.34%) 0.6507* C 9 s( 48.07%)p 1.08( 51.91%)d 0.00( 0.03%) 0.0002 -0.6908 0.0584 0.0034 0.0242 -0.0009 0.3964 0.0362 -0.5974 -0.0555 -0.0004 0.0003 0.0129 0.0041 -0.0085 ( 57.66%) 0.7593* N 10 s( 46.09%)p 1.16( 53.56%)d 0.01( 0.35%) -0.0000 -0.6778 0.0380 -0.0004 0.0488 0.0013 -0.4293 -0.0052 0.5906 0.0067 0.0021 -0.0032 0.0482 0.0169 -0.0295 22. (1.98467) BD ( 2) C 9 - N 10 ( 47.07%) 0.6861* C 9 s( 0.02%)p99.99( 99.92%)d 2.92( 0.06%) 0.0001 -0.0137 -0.0028 -0.0000 0.2401 -0.0047 0.7967 -0.0149 0.5537 -0.0073 -0.0026 0.0046 0.0087 0.0104 0.0189 ( 52.93%) 0.7275* N 10 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) -0.0000 -0.0006 -0.0007 0.0000 0.2396 0.0043 0.7932 0.0123 0.5561 0.0077 0.0077 -0.0130 -0.0215 -0.0284 -0.0494 23. (1.98034) BD ( 3) C 9 - N 10 ( 47.28%) 0.6876* C 9 s( 0.02%)p99.99( 99.92%)d 2.33( 0.05%) -0.0001 0.0152 0.0010 -0.0004 0.9701 -0.0123 -0.2101 0.0006 -0.1178 0.0035 -0.0133 0.0181 -0.0024 -0.0020 -0.0052 ( 52.72%) 0.7261* N 10 s( 0.08%)p99.99( 99.52%)d 4.73( 0.39%) -0.0000 0.0288 -0.0018 0.0001 0.9674 0.0161 -0.1719 -0.0023 -0.1717 -0.0025 0.0345 -0.0500 0.0025 0.0050 0.0146 24. (1.99575) BD ( 1) C 11 - N 12 ( 42.31%) 0.6505* C 11 s( 47.96%)p 1.08( 52.02%)d 0.00( 0.03%) -0.0002 0.6900 -0.0586 -0.0034 0.5948 0.0575 -0.3998 -0.0318 0.0471 0.0039 -0.0127 0.0012 -0.0005 0.0056 -0.0082 ( 57.69%) 0.7595* N 12 s( 46.21%)p 1.16( 53.44%)d 0.01( 0.35%) 0.0000 0.6787 -0.0374 0.0004 -0.6278 -0.0072 0.3743 0.0058 0.0117 0.0012 -0.0456 0.0008 -0.0003 0.0229 -0.0297 25. (1.98692) BD ( 2) C 11 - N 12 ( 46.74%) 0.6836* C 11 s( 0.07%)p99.99( 99.87%)d 0.90( 0.06%) 0.0001 -0.0257 0.0002 -0.0004 -0.3833 0.0047 -0.5254 0.0095 0.7587 -0.0086 -0.0056 0.0152 -0.0106 -0.0148 0.0011 ( 53.26%) 0.7298* N 12 s( 0.05%)p99.99( 99.56%)d 7.81( 0.39%) 0.0000 -0.0224 0.0012 0.0001 -0.3391 -0.0053 -0.5517 -0.0090 0.7589 0.0128 0.0182 -0.0396 0.0265 0.0364 -0.0015 26. (1.97988) BD ( 3) C 11 - N 12 ( 46.96%) 0.6852* C 11 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0001 0.0079 -0.0056 0.0001 0.3811 -0.0041 0.6582 -0.0132 0.6486 -0.0076 0.0082 0.0129 -0.0086 0.0160 -0.0001 ( 53.04%) 0.7283* N 12 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) -0.0000 -0.0029 -0.0011 -0.0002 0.3954 0.0049 0.6481 0.0085 0.6477 0.0091 -0.0214 -0.0356 0.0197 -0.0425 -0.0018 27. (1.99578) BD ( 1) C 13 - N 14 ( 42.34%) 0.6507* C 13 s( 48.07%)p 1.08( 51.91%)d 0.00( 0.03%) -0.0002 0.6908 -0.0584 -0.0034 0.0242 -0.0009 0.3964 0.0362 0.5974 0.0555 0.0004 0.0003 0.0129 -0.0041 0.0085 ( 57.66%) 0.7593* N 14 s( 46.09%)p 1.16( 53.56%)d 0.01( 0.35%) 0.0000 0.6778 -0.0380 0.0004 0.0488 0.0013 -0.4293 -0.0052 -0.5906 -0.0067 -0.0021 -0.0032 0.0482 -0.0169 0.0295 28. (1.98467) BD ( 2) C 13 - N 14 ( 47.07%) 0.6861* C 13 s( 0.02%)p99.99( 99.92%)d 2.92( 0.06%) 0.0001 -0.0137 -0.0028 -0.0000 -0.2401 0.0047 -0.7967 0.0149 0.5537 -0.0073 -0.0026 -0.0046 -0.0087 0.0104 0.0189 ( 52.93%) 0.7275* N 14 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) -0.0000 -0.0006 -0.0007 0.0000 -0.2396 -0.0043 -0.7932 -0.0123 0.5561 0.0077 0.0077 0.0130 0.0215 -0.0284 -0.0494 29. (1.98034) BD ( 3) C 13 - N 14 ( 47.28%) 0.6876* C 13 s( 0.02%)p99.99( 99.92%)d 2.33( 0.05%) 0.0001 -0.0152 -0.0010 0.0004 0.9701 -0.0123 -0.2101 0.0006 0.1178 -0.0035 0.0133 0.0181 -0.0024 0.0020 0.0052 ( 52.72%) 0.7261* N 14 s( 0.08%)p99.99( 99.52%)d 4.73( 0.39%) 0.0000 -0.0288 0.0018 -0.0001 0.9674 0.0161 -0.1719 -0.0023 0.1717 0.0025 -0.0345 -0.0500 0.0025 -0.0050 -0.0146 30. (1.98699) BD ( 1) C 16 - H 17 ( 62.82%) 0.7926* C 16 s( 23.89%)p 3.18( 76.05%)d 0.00( 0.06%) -0.0001 0.4888 0.0028 -0.0007 0.2412 -0.0117 0.4904 0.0124 0.6793 -0.0106 0.0074 0.0101 0.0181 -0.0050 0.0103 ( 37.18%) 0.6098* H 17 s(100.00%) 1.0000 0.0014 31. (1.98448) BD ( 1) C 16 - H 18 ( 62.55%) 0.7909* C 16 s( 23.79%)p 3.20( 76.15%)d 0.00( 0.06%) -0.0001 0.4878 0.0007 -0.0007 0.1589 -0.0093 0.4487 0.0105 -0.7311 0.0106 0.0039 -0.0071 -0.0181 -0.0047 0.0140 ( 37.45%) 0.6119* H 18 s(100.00%) 1.0000 0.0003 32. (1.99011) BD ( 1) C 16 - H 19 ( 62.91%) 0.7932* C 16 s( 24.39%)p 3.10( 75.54%)d 0.00( 0.06%) 0.0000 -0.4939 -0.0049 0.0005 0.8547 0.0026 0.1467 -0.0225 -0.0538 0.0012 -0.0079 0.0020 0.0009 -0.0197 0.0124 ( 37.09%) 0.6090* H 19 s(100.00%) -1.0000 -0.0018 33. (1.98699) BD ( 1) C 23 - H 24 ( 62.82%) 0.7926* C 23 s( 23.89%)p 3.18( 76.05%)d 0.00( 0.06%) -0.0001 0.4888 0.0028 -0.0007 -0.2412 0.0117 -0.4904 -0.0124 0.6793 -0.0106 0.0074 -0.0101 -0.0181 -0.0050 0.0103 ( 37.18%) 0.6098* H 24 s(100.00%) 1.0000 0.0014 34. (1.98448) BD ( 1) C 23 - H 25 ( 62.55%) 0.7909* C 23 s( 23.79%)p 3.20( 76.15%)d 0.00( 0.06%) -0.0001 0.4878 0.0007 -0.0007 -0.1589 0.0093 -0.4487 -0.0105 -0.7311 0.0106 0.0039 0.0071 0.0181 -0.0047 0.0140 ( 37.45%) 0.6119* H 25 s(100.00%) 1.0000 0.0003 35. (1.99011) BD ( 1) C 23 - H 26 ( 62.91%) 0.7932* C 23 s( 24.39%)p 3.10( 75.54%)d 0.00( 0.06%) -0.0000 0.4939 0.0049 -0.0005 0.8547 0.0026 0.1467 -0.0225 0.0538 -0.0012 0.0079 0.0020 0.0009 0.0197 -0.0124 ( 37.09%) 0.6090* H 26 s(100.00%) 1.0000 0.0018 36. (1.99912) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0003 0.0000 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 37. (1.99899) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 38. (1.99899) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0001 -0.0000 -0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 39. (1.99912) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0003 -0.0000 -0.0004 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 40. (1.99877) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99877) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 -0.0002 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 42. (1.99935) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0003 -0.0000 0.0002 0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 43. (1.99962) CR ( 1) N 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 -0.0000 -0.0005 0.0000 0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 44. (1.99936) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 0.0001 -0.0000 -0.0003 -0.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 45. (1.99963) CR ( 1) N 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 -0.0000 0.0000 -0.0000 -0.0003 0.0000 0.0004 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 46. (1.99935) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 0.0003 0.0000 -0.0002 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 47. (1.99962) CR ( 1) N 12 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 -0.0000 0.0005 -0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 48. (1.99936) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0001 0.0000 0.0003 0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 49. (1.99963) CR ( 1) N 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 -0.0000 -0.0000 0.0000 0.0003 -0.0000 0.0004 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 50. (1.99939) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 -0.0002 -0.0000 0.0004 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 51. (1.99939) CR ( 1) C 23 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 -0.0000 0.0002 0.0000 -0.0004 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 52. (1.96378) LP ( 1) N 8 s( 53.78%)p 0.86( 46.16%)d 0.00( 0.06%) -0.0008 0.7331 0.0192 -0.0003 -0.5741 0.0241 0.3619 -0.0154 0.0150 0.0003 0.0195 0.0010 -0.0009 -0.0094 0.0123 53. (1.96472) LP ( 1) N 10 s( 53.87%)p 0.86( 46.07%)d 0.00( 0.06%) -0.0008 0.7337 0.0195 -0.0003 0.0073 -0.0003 -0.3904 0.0176 0.5544 -0.0235 0.0003 -0.0003 0.0202 0.0070 -0.0127 54. (1.96378) LP ( 1) N 12 s( 53.78%)p 0.86( 46.16%)d 0.00( 0.06%) -0.0008 0.7331 0.0192 -0.0003 0.5741 -0.0241 -0.3619 0.0154 0.0150 0.0003 0.0195 -0.0010 0.0009 -0.0094 0.0123 55. (1.96472) LP ( 1) N 14 s( 53.87%)p 0.86( 46.07%)d 0.00( 0.06%) -0.0008 0.7337 0.0195 -0.0003 -0.0073 0.0003 0.3904 -0.0176 0.5544 -0.0235 0.0003 0.0003 -0.0202 0.0070 -0.0127 56. (0.00463) RY*( 1) C 1 s( 0.55%)p99.99( 94.09%)d 9.70( 5.36%) -0.0000 0.0132 0.0728 -0.0073 0.0302 0.8424 0.0091 0.4796 0.0020 0.0152 0.0922 0.0655 -0.0193 0.1131 -0.1664 57. (0.00234) RY*( 2) C 1 s( 0.05%)p99.99( 97.10%)d53.75( 2.85%) -0.0000 -0.0089 -0.0069 0.0201 -0.0012 0.0552 -0.0021 -0.0684 0.0155 -0.9813 -0.0241 0.0551 0.1566 0.0134 -0.0132 58. (0.00204) RY*( 3) C 1 s( 0.29%)p99.99( 91.61%)d27.71( 8.09%) -0.0000 -0.0050 0.0517 0.0148 0.0067 0.4750 0.0041 -0.8276 0.0007 0.0750 0.0850 0.1615 -0.0887 0.0380 0.1957 59. (0.00079) RY*( 4) C 1 s( 52.45%)p 0.02( 1.27%)d 0.88( 46.28%) -0.0000 0.0006 0.7229 0.0439 0.0238 -0.1018 0.0024 -0.0350 0.0013 0.0239 0.1754 -0.2508 0.2686 0.5434 0.0416 60. (0.00050) RY*( 5) C 1 s( 27.62%)p 0.10( 2.80%)d 2.52( 69.58%) -0.0000 0.0024 0.5249 0.0260 0.0027 -0.1132 0.0080 0.0809 0.0168 -0.0910 -0.2036 0.4497 -0.6617 -0.1083 -0.0509 61. (0.00030) RY*( 6) C 1 s( 9.24%)p 0.01( 0.09%)d 9.81( 90.67%) 0.0000 -0.0002 0.3030 0.0243 0.0011 -0.0172 -0.0066 -0.0238 -0.0015 0.0008 0.6144 -0.0280 0.1592 -0.6861 -0.1796 62. (0.00023) RY*( 7) C 1 s( 6.01%)p 0.47( 2.82%)d15.17( 91.17%) 0.0000 0.0021 0.2430 0.0323 -0.0029 0.0752 0.0133 -0.0742 -0.0204 0.1280 -0.6310 0.2417 0.5746 -0.2738 -0.2238 63. (0.00013) RY*( 8) C 1 s( 0.16%)p40.74( 6.33%)d99.99( 93.52%) -0.0000 -0.0029 -0.0086 0.0384 0.0006 0.0409 0.0161 -0.2444 0.0126 -0.0383 -0.1623 -0.5110 -0.2779 0.0135 -0.7552 64. (0.00002) RY*( 9) C 1 s( 3.88%)p 1.03( 4.00%)d23.71( 92.12%) 65. (0.00002) RY*(10) C 1 s( 99.73%)p 0.00( 0.12%)d 0.00( 0.16%) 66. (0.00439) RY*( 1) C 2 s( 0.09%)p99.99( 92.15%)d83.59( 7.76%) -0.0000 0.0130 0.0267 -0.0069 0.0026 0.0578 0.0099 0.3938 0.0298 0.8730 -0.0218 0.1005 0.2343 0.0238 0.1074 67. (0.00313) RY*( 2) C 2 s( 2.41%)p36.62( 88.23%)d 3.88( 9.36%) 0.0000 -0.0155 0.1514 0.0303 -0.0241 -0.4577 0.0016 0.7563 0.0027 -0.3168 0.1362 -0.1601 0.0386 0.2104 0.0602 68. (0.00268) RY*( 3) C 2 s( 11.69%)p 7.26( 84.89%)d 0.29( 3.42%) 0.0000 0.0125 0.3412 -0.0179 0.0094 -0.7479 0.0369 -0.4750 -0.0132 0.2498 0.1166 -0.0573 0.0631 0.1007 -0.0561 69. (0.00081) RY*( 4) C 2 s( 82.22%)p 0.13( 10.73%)d 0.09( 7.04%) 0.0000 -0.0015 0.9008 0.1042 0.0110 0.3139 0.0108 0.0195 0.0101 -0.0899 -0.1034 0.1130 -0.0167 -0.0859 0.1983 70. (0.00013) RY*( 5) C 2 s( 7.95%)p 0.32( 2.54%)d11.25( 89.51%) -0.0000 0.0025 0.1023 0.2628 -0.0146 0.1390 -0.0150 0.0204 0.0103 -0.0713 0.2625 0.2144 0.4538 0.1320 -0.7462 71. (0.00003) RY*( 6) C 2 s( 0.01%)p 1.00( 8.90%)d10.24( 91.09%) 72. (0.00002) RY*( 7) C 2 s( 0.89%)p 0.83( 0.75%)d99.99( 98.36%) 73. (0.00003) RY*( 8) C 2 s( 1.61%)p 4.54( 7.34%)d56.40( 91.05%) 74. (0.00001) RY*( 9) C 2 s( 0.59%)p 6.36( 3.76%)d99.99( 95.65%) 75. (0.00002) RY*(10) C 2 s( 92.57%)p 0.01( 0.87%)d 0.07( 6.56%) 76. (0.00439) RY*( 1) C 3 s( 0.09%)p99.99( 92.15%)d83.59( 7.76%) -0.0000 0.0130 0.0267 -0.0069 -0.0026 -0.0578 -0.0099 -0.3938 0.0298 0.8730 -0.0218 -0.1005 -0.2343 0.0238 0.1074 77. (0.00313) RY*( 2) C 3 s( 2.41%)p36.62( 88.23%)d 3.88( 9.36%) -0.0000 -0.0155 0.1514 0.0303 0.0241 0.4577 -0.0016 -0.7563 0.0027 -0.3168 0.1362 0.1601 -0.0386 0.2104 0.0602 78. (0.00268) RY*( 3) C 3 s( 11.69%)p 7.26( 84.89%)d 0.29( 3.42%) 0.0000 0.0125 0.3412 -0.0179 -0.0094 0.7479 -0.0369 0.4750 -0.0132 0.2498 0.1166 0.0573 -0.0631 0.1007 -0.0561 79. (0.00081) RY*( 4) C 3 s( 82.22%)p 0.13( 10.73%)d 0.09( 7.04%) 0.0000 -0.0015 0.9008 0.1042 -0.0110 -0.3139 -0.0108 -0.0195 0.0101 -0.0899 -0.1034 -0.1130 0.0167 -0.0859 0.1983 80. (0.00013) RY*( 5) C 3 s( 7.95%)p 0.32( 2.54%)d11.25( 89.51%) -0.0000 0.0025 0.1023 0.2628 0.0146 -0.1390 0.0150 -0.0204 0.0103 -0.0713 0.2625 -0.2144 -0.4538 0.1320 -0.7462 81. (0.00003) RY*( 6) C 3 s( 0.01%)p 1.00( 8.90%)d10.24( 91.09%) 82. (0.00002) RY*( 7) C 3 s( 0.89%)p 0.83( 0.75%)d99.99( 98.36%) 83. (0.00003) RY*( 8) C 3 s( 1.61%)p 4.54( 7.34%)d56.40( 91.05%) 84. (0.00001) RY*( 9) C 3 s( 0.59%)p 6.36( 3.76%)d99.99( 95.65%) 85. (0.00002) RY*(10) C 3 s( 92.57%)p 0.01( 0.87%)d 0.07( 6.56%) 86. (0.00463) RY*( 1) C 4 s( 0.55%)p99.99( 94.09%)d 9.70( 5.36%) -0.0000 0.0132 0.0728 -0.0073 -0.0302 -0.8424 -0.0091 -0.4796 0.0020 0.0152 0.0922 -0.0655 0.0193 0.1131 -0.1664 87. (0.00234) RY*( 2) C 4 s( 0.05%)p99.99( 97.10%)d53.75( 2.85%) -0.0000 -0.0089 -0.0069 0.0201 0.0012 -0.0552 0.0021 0.0684 0.0155 -0.9813 -0.0241 -0.0551 -0.1566 0.0134 -0.0132 88. (0.00204) RY*( 3) C 4 s( 0.29%)p99.99( 91.61%)d27.71( 8.09%) -0.0000 -0.0050 0.0517 0.0148 -0.0067 -0.4750 -0.0041 0.8276 0.0007 0.0750 0.0850 -0.1615 0.0887 0.0380 0.1957 89. (0.00079) RY*( 4) C 4 s( 52.45%)p 0.02( 1.27%)d 0.88( 46.28%) -0.0000 0.0006 0.7229 0.0439 -0.0238 0.1018 -0.0024 0.0350 0.0013 0.0239 0.1754 0.2508 -0.2686 0.5434 0.0416 90. (0.00050) RY*( 5) C 4 s( 27.62%)p 0.10( 2.80%)d 2.52( 69.58%) -0.0000 0.0024 0.5249 0.0260 -0.0027 0.1132 -0.0080 -0.0809 0.0168 -0.0910 -0.2036 -0.4497 0.6617 -0.1083 -0.0509 91. (0.00030) RY*( 6) C 4 s( 9.24%)p 0.01( 0.09%)d 9.81( 90.67%) 0.0000 -0.0002 0.3030 0.0243 -0.0011 0.0172 0.0066 0.0238 -0.0015 0.0008 0.6144 0.0280 -0.1592 -0.6861 -0.1796 92. (0.00023) RY*( 7) C 4 s( 6.01%)p 0.47( 2.82%)d15.17( 91.17%) 0.0000 0.0021 0.2430 0.0323 0.0029 -0.0752 -0.0133 0.0742 -0.0204 0.1280 -0.6310 -0.2417 -0.5746 -0.2738 -0.2238 93. (0.00013) RY*( 8) C 4 s( 0.16%)p40.74( 6.33%)d99.99( 93.52%) -0.0000 -0.0029 -0.0086 0.0384 -0.0006 -0.0409 -0.0161 0.2444 0.0126 -0.0383 -0.1623 0.5110 0.2779 0.0135 -0.7552 94. (0.00002) RY*( 9) C 4 s( 3.88%)p 1.03( 4.00%)d23.71( 92.12%) 95. (0.00002) RY*(10) C 4 s( 99.73%)p 0.00( 0.12%)d 0.00( 0.16%) 96. (0.00450) RY*( 1) C 5 s( 0.00%)p 1.00( 94.63%)d 0.06( 5.37%) -0.0000 0.0049 -0.0031 0.0009 0.0017 0.3499 -0.0051 -0.7050 -0.0083 -0.5716 0.0974 0.0038 0.1499 -0.0547 0.1369 97. (0.00306) RY*( 2) C 5 s( 16.23%)p 4.69( 76.16%)d 0.47( 7.61%) -0.0000 0.0084 0.4028 -0.0036 -0.0071 -0.5908 0.0012 0.2001 -0.0101 -0.6102 -0.1916 0.1415 0.1320 0.0437 0.0061 98. (0.00139) RY*( 3) C 5 s( 74.75%)p 0.18( 13.53%)d 0.16( 11.72%) -0.0000 -0.0009 0.8646 0.0062 -0.0052 0.2109 -0.0043 -0.1176 0.0034 0.2774 -0.0768 -0.2977 0.0233 -0.1481 0.0116 99. (0.00105) RY*( 4) C 5 s( 0.67%)p99.99( 82.14%)d25.84( 17.20%) -0.0000 -0.0028 0.0809 0.0103 0.0030 0.5888 0.0026 0.5923 -0.0006 -0.3520 0.2345 0.0163 0.1886 0.0345 -0.2828 100. (0.00061) RY*( 5) C 5 s( 6.36%)p 0.33( 2.08%)d14.39( 91.55%) 0.0000 -0.0006 0.2516 -0.0177 0.0004 0.1287 -0.0059 0.0363 0.0054 0.0538 0.2795 0.7310 -0.4162 0.0712 0.3532 101. (0.00061) RY*( 6) C 5 s( 0.25%)p 1.34( 0.33%)d99.99( 99.42%) -0.0000 -0.0005 0.0470 0.0170 0.0041 -0.0098 -0.0013 0.0566 -0.0018 -0.0045 0.2030 -0.3336 0.0697 0.8162 0.4130 102. (0.00045) RY*( 7) C 5 s( 1.65%)p 9.91( 16.32%)d49.83( 82.04%) 0.0000 0.0011 0.1234 -0.0352 0.0132 -0.2739 0.0132 -0.2569 -0.0025 0.1477 0.6242 0.1393 0.1896 0.1893 -0.5827 103. (0.00019) RY*( 8) C 5 s( 0.14%)p57.54( 7.83%)d99.99( 92.04%) -0.0000 -0.0031 -0.0016 0.0367 -0.0057 0.0578 -0.0083 0.0041 -0.0209 0.2727 -0.1711 0.3964 0.8264 0.0215 0.2248 104. (0.00017) RY*( 9) C 5 s( 0.65%)p10.88( 7.07%)d99.99( 92.28%) 0.0000 -0.0008 0.0543 0.0596 -0.0215 0.2032 0.0184 -0.1668 0.0045 0.0283 -0.5918 0.2623 -0.1606 0.5127 -0.4638 105. (0.00002) RY*(10) C 5 s( 99.31%)p 0.00( 0.10%)d 0.01( 0.59%) 106. (0.00450) RY*( 1) C 6 s( 0.00%)p 1.00( 94.63%)d 0.06( 5.37%) 0.0000 0.0049 -0.0031 0.0009 -0.0017 -0.3499 0.0051 0.7050 -0.0083 -0.5716 0.0974 -0.0038 -0.1499 -0.0547 0.1369 107. (0.00306) RY*( 2) C 6 s( 16.23%)p 4.69( 76.16%)d 0.47( 7.61%) 0.0000 0.0084 0.4028 -0.0036 0.0071 0.5908 -0.0012 -0.2001 -0.0101 -0.6102 -0.1916 -0.1415 -0.1320 0.0437 0.0061 108. (0.00139) RY*( 3) C 6 s( 74.75%)p 0.18( 13.53%)d 0.16( 11.72%) -0.0000 -0.0009 0.8646 0.0062 0.0052 -0.2109 0.0043 0.1176 0.0034 0.2774 -0.0768 0.2977 -0.0233 -0.1481 0.0116 109. (0.00105) RY*( 4) C 6 s( 0.67%)p99.99( 82.14%)d25.84( 17.20%) -0.0000 -0.0028 0.0809 0.0103 -0.0030 -0.5888 -0.0026 -0.5923 -0.0006 -0.3520 0.2345 -0.0163 -0.1886 0.0345 -0.2828 110. (0.00061) RY*( 5) C 6 s( 6.36%)p 0.33( 2.08%)d14.39( 91.55%) -0.0000 -0.0006 0.2516 -0.0177 -0.0004 -0.1287 0.0059 -0.0363 0.0054 0.0538 0.2795 -0.7310 0.4162 0.0712 0.3532 111. (0.00061) RY*( 6) C 6 s( 0.25%)p 1.34( 0.33%)d99.99( 99.42%) -0.0000 -0.0005 0.0470 0.0170 -0.0041 0.0098 0.0013 -0.0566 -0.0018 -0.0045 0.2030 0.3336 -0.0697 0.8162 0.4130 112. (0.00045) RY*( 7) C 6 s( 1.65%)p 9.91( 16.32%)d49.83( 82.04%) 0.0000 0.0011 0.1234 -0.0352 -0.0132 0.2739 -0.0132 0.2569 -0.0025 0.1477 0.6242 -0.1393 -0.1896 0.1893 -0.5827 113. (0.00019) RY*( 8) C 6 s( 0.14%)p57.54( 7.83%)d99.99( 92.04%) -0.0000 -0.0031 -0.0016 0.0367 0.0057 -0.0578 0.0083 -0.0041 -0.0209 0.2727 -0.1711 -0.3964 -0.8264 0.0215 0.2248 114. (0.00017) RY*( 9) C 6 s( 0.65%)p10.88( 7.07%)d99.99( 92.28%) 0.0000 -0.0008 0.0543 0.0596 0.0215 -0.2032 -0.0184 0.1668 0.0045 0.0283 -0.5918 -0.2623 0.1606 0.5127 -0.4638 115. (0.00002) RY*(10) C 6 s( 99.31%)p 0.00( 0.10%)d 0.01( 0.59%) 116. (0.01978) RY*( 1) C 7 s( 23.72%)p 3.19( 75.69%)d 0.02( 0.58%) 0.0000 0.0534 0.4786 -0.0729 -0.0563 0.7451 0.0322 -0.4442 0.0070 -0.0123 -0.0552 0.0006 -0.0005 0.0367 -0.0379 117. (0.00334) RY*( 2) C 7 s( 7.83%)p10.46( 81.89%)d 1.31( 10.28%) 0.0000 -0.0091 0.2699 0.0732 -0.0059 0.1919 0.0212 0.5876 0.0140 0.6604 0.1203 0.1544 -0.1625 0.1929 -0.0290 118. (0.00264) RY*( 3) C 7 s( 34.72%)p 1.78( 61.75%)d 0.10( 3.53%) 0.0000 -0.0172 0.5714 0.1430 -0.0371 -0.5911 0.0035 -0.4105 0.0092 0.3133 -0.0725 0.0684 -0.0582 -0.1445 0.0330 119. (0.00194) RY*( 4) C 7 s( 35.06%)p 1.46( 51.13%)d 0.39( 13.81%) 0.0000 -0.0120 0.5701 0.1593 -0.0260 -0.1027 0.0261 0.4298 -0.0110 -0.5608 0.1327 -0.2286 0.2219 0.1376 -0.0062 120. (0.00015) RY*( 5) C 7 s( 9.67%)p 1.23( 11.87%)d 8.11( 78.45%) 0.0000 0.0130 0.0482 0.3070 -0.0073 0.1013 -0.0033 0.1230 0.0136 -0.3052 0.0524 0.4813 -0.5472 -0.4661 0.1828 121. (0.00006) RY*( 6) C 7 s( 14.81%)p 0.36( 5.40%)d 5.39( 79.79%) 122. (0.00003) RY*( 7) C 7 s( 0.19%)p26.40( 4.93%)d99.99( 94.88%) 123. (0.00002) RY*( 8) C 7 s( 72.03%)p 0.02( 1.37%)d 0.37( 26.60%) 124. (0.00002) RY*( 9) C 7 s( 1.70%)p 0.54( 0.92%)d57.20( 97.38%) 125. (0.00001) RY*(10) C 7 s( 0.11%)p47.55( 5.37%)d99.99( 94.52%) 126. (0.00266) RY*( 1) N 8 s( 76.96%)p 0.29( 22.41%)d 0.01( 0.62%) 0.0000 0.0245 0.8767 0.0196 0.0284 -0.3698 -0.0196 0.2921 -0.0002 -0.0296 0.0592 0.0142 -0.0048 -0.0310 0.0393 127. (0.00016) RY*( 2) N 8 s( 21.51%)p 2.74( 59.03%)d 0.90( 19.45%) -0.0000 -0.0254 0.4506 -0.1069 0.0013 0.6567 -0.0007 -0.3978 -0.0002 -0.0275 -0.3477 0.0019 0.0189 0.1613 -0.2174 128. (0.00005) RY*( 3) N 8 s( 1.14%)p83.91( 96.04%)d 2.46( 2.81%) 129. (0.00003) RY*( 4) N 8 s( 0.35%)p99.99( 94.62%)d14.36( 5.03%) 130. (0.00000) RY*( 5) N 8 s( 97.74%)p 0.02( 2.00%)d 0.00( 0.26%) 131. (0.00001) RY*( 6) N 8 s( 1.59%)p 8.95( 14.26%)d52.80( 84.15%) 132. (0.00000) RY*( 7) N 8 s( 0.01%)p 1.00( 2.04%)d47.97( 97.95%) 133. (0.00000) RY*( 8) N 8 s( 0.02%)p99.99( 2.30%)d99.99( 97.68%) 134. (0.00000) RY*( 9) N 8 s( 0.26%)p13.55( 3.58%)d99.99( 96.16%) 135. (0.00000) RY*(10) N 8 s( 0.36%)p13.68( 4.95%)d99.99( 94.69%) 136. (0.01998) RY*( 1) C 9 s( 23.24%)p 3.28( 76.18%)d 0.02( 0.58%) 0.0000 0.0532 0.4739 -0.0710 0.0003 -0.0130 -0.0339 0.4949 0.0564 -0.7158 0.0019 -0.0002 -0.0626 -0.0228 0.0365 137. (0.00311) RY*( 2) C 9 s( 2.66%)p32.82( 87.21%)d 3.81( 10.13%) -0.0000 -0.0057 0.1589 0.0357 0.0095 0.4347 0.0124 0.6323 0.0196 0.5317 0.0925 -0.0996 -0.1099 -0.0932 -0.2492 138. (0.00234) RY*( 3) C 9 s( 69.55%)p 0.43( 29.61%)d 0.01( 0.84%) 0.0000 -0.0214 0.8080 0.2054 -0.0087 -0.3319 -0.0275 -0.2510 0.0401 0.3471 -0.0589 0.0620 0.0270 0.0189 0.0059 139. (0.00203) RY*( 4) C 9 s( 6.69%)p11.27( 75.33%)d 2.69( 17.99%) 0.0000 -0.0043 0.2504 0.0645 0.0166 0.7406 -0.0173 -0.4264 0.0060 -0.1496 0.2637 -0.2450 0.1148 0.0541 0.1849 140. (0.00012) RY*( 5) C 9 s( 23.27%)p 0.33( 7.74%)d 2.96( 68.98%) -0.0000 0.0236 -0.0370 0.4804 -0.0075 0.2028 0.0044 -0.0612 0.0041 -0.1802 -0.3960 0.2517 0.3952 -0.0081 -0.5598 141. (0.00005) RY*( 6) C 9 s( 16.23%)p 0.63( 10.23%)d 4.53( 73.55%) 142. (0.00002) RY*( 7) C 9 s( 46.15%)p 0.03( 1.22%)d 1.14( 52.63%) 143. (0.00003) RY*( 8) C 9 s( 1.29%)p 1.49( 1.92%)d75.07( 96.79%) 144. (0.00002) RY*( 9) C 9 s( 7.63%)p 1.09( 8.35%)d11.01( 84.02%) 145. (0.00001) RY*(10) C 9 s( 3.14%)p 0.81( 2.54%)d30.01( 94.32%) 146. (0.00262) RY*( 1) N 10 s( 77.30%)p 0.29( 22.06%)d 0.01( 0.63%) 0.0000 0.0246 0.8786 0.0200 -0.0002 0.0477 0.0208 -0.2513 -0.0276 0.3925 -0.0013 0.0048 0.0668 0.0272 -0.0331 147. (0.00016) RY*( 2) N 10 s( 21.49%)p 2.78( 59.79%)d 0.87( 18.72%) -0.0000 -0.0254 0.4498 -0.1090 0.0003 0.0110 0.0018 0.4665 -0.0026 -0.6165 -0.0094 0.0221 -0.3479 -0.1168 0.2280 148. (0.00003) RY*( 3) N 10 s( 0.15%)p99.99( 97.80%)d13.26( 2.05%) 149. (0.00003) RY*( 4) N 10 s( 1.82%)p49.47( 90.05%)d 4.46( 8.13%) 150. (0.00000) RY*( 5) N 10 s( 97.56%)p 0.02( 2.31%)d 0.00( 0.12%) 151. (0.00000) RY*( 6) N 10 s( 0.01%)p 1.00( 0.22%)d99.99( 99.77%) 152. (0.00000) RY*( 7) N 10 s( 0.02%)p84.38( 1.85%)d99.99( 98.13%) 153. (0.00001) RY*( 8) N 10 s( 0.94%)p20.11( 18.97%)d84.86( 80.08%) 154. (0.00000) RY*( 9) N 10 s( 0.05%)p64.62( 3.39%)d99.99( 96.56%) 155. (0.00000) RY*(10) N 10 s( 0.60%)p 7.97( 4.79%)d99.99( 94.61%) 156. (0.01978) RY*( 1) C 11 s( 23.72%)p 3.19( 75.69%)d 0.02( 0.58%) 0.0000 0.0534 0.4786 -0.0729 0.0563 -0.7451 -0.0322 0.4442 0.0070 -0.0123 -0.0552 -0.0006 0.0005 0.0367 -0.0379 157. (0.00334) RY*( 2) C 11 s( 7.83%)p10.46( 81.89%)d 1.31( 10.28%) 0.0000 -0.0091 0.2699 0.0732 0.0059 -0.1919 -0.0212 -0.5876 0.0140 0.6604 0.1203 -0.1544 0.1625 0.1929 -0.0290 158. (0.00264) RY*( 3) C 11 s( 34.72%)p 1.78( 61.75%)d 0.10( 3.53%) 0.0000 -0.0172 0.5714 0.1430 0.0371 0.5911 -0.0035 0.4105 0.0092 0.3133 -0.0725 -0.0684 0.0582 -0.1445 0.0330 159. (0.00194) RY*( 4) C 11 s( 35.06%)p 1.46( 51.13%)d 0.39( 13.81%) 0.0000 -0.0120 0.5701 0.1593 0.0260 0.1027 -0.0261 -0.4298 -0.0110 -0.5608 0.1327 0.2286 -0.2219 0.1376 -0.0062 160. (0.00015) RY*( 5) C 11 s( 9.67%)p 1.23( 11.87%)d 8.11( 78.45%) 0.0000 0.0130 0.0482 0.3070 0.0073 -0.1013 0.0033 -0.1230 0.0136 -0.3052 0.0524 -0.4813 0.5472 -0.4661 0.1828 161. (0.00006) RY*( 6) C 11 s( 14.81%)p 0.36( 5.40%)d 5.39( 79.79%) 162. (0.00003) RY*( 7) C 11 s( 0.19%)p26.40( 4.93%)d99.99( 94.88%) 163. (0.00002) RY*( 8) C 11 s( 72.03%)p 0.02( 1.37%)d 0.37( 26.60%) 164. (0.00002) RY*( 9) C 11 s( 1.70%)p 0.54( 0.92%)d57.20( 97.38%) 165. (0.00001) RY*(10) C 11 s( 0.11%)p47.55( 5.37%)d99.99( 94.52%) 166. (0.00266) RY*( 1) N 12 s( 76.96%)p 0.29( 22.41%)d 0.01( 0.62%) 0.0000 0.0245 0.8767 0.0196 -0.0284 0.3698 0.0196 -0.2921 -0.0002 -0.0296 0.0592 -0.0142 0.0048 -0.0310 0.0393 167. (0.00016) RY*( 2) N 12 s( 21.51%)p 2.74( 59.03%)d 0.90( 19.45%) -0.0000 -0.0254 0.4506 -0.1069 -0.0013 -0.6567 0.0007 0.3978 -0.0002 -0.0275 -0.3477 -0.0019 -0.0189 0.1613 -0.2174 168. (0.00005) RY*( 3) N 12 s( 1.14%)p83.91( 96.04%)d 2.46( 2.81%) 169. (0.00003) RY*( 4) N 12 s( 0.35%)p99.99( 94.62%)d14.36( 5.03%) 170. (0.00000) RY*( 5) N 12 s( 97.74%)p 0.02( 2.00%)d 0.00( 0.26%) 171. (0.00001) RY*( 6) N 12 s( 1.59%)p 8.95( 14.26%)d52.80( 84.15%) 172. (0.00000) RY*( 7) N 12 s( 0.01%)p 1.00( 2.04%)d47.97( 97.95%) 173. (0.00000) RY*( 8) N 12 s( 0.02%)p99.99( 2.30%)d99.99( 97.68%) 174. (0.00000) RY*( 9) N 12 s( 0.26%)p13.55( 3.58%)d99.99( 96.16%) 175. (0.00000) RY*(10) N 12 s( 0.36%)p13.68( 4.95%)d99.99( 94.69%) 176. (0.01998) RY*( 1) C 13 s( 23.24%)p 3.28( 76.18%)d 0.02( 0.58%) 0.0000 0.0532 0.4739 -0.0710 -0.0003 0.0130 0.0339 -0.4949 0.0564 -0.7158 0.0019 0.0002 0.0626 -0.0228 0.0365 177. (0.00311) RY*( 2) C 13 s( 2.66%)p32.82( 87.21%)d 3.81( 10.13%) 0.0000 -0.0057 0.1589 0.0357 -0.0095 -0.4347 -0.0124 -0.6323 0.0196 0.5317 0.0925 0.0996 0.1099 -0.0932 -0.2492 178. (0.00234) RY*( 3) C 13 s( 69.55%)p 0.43( 29.61%)d 0.01( 0.84%) 0.0000 -0.0214 0.8080 0.2054 0.0087 0.3319 0.0275 0.2510 0.0401 0.3471 -0.0589 -0.0620 -0.0270 0.0189 0.0059 179. (0.00203) RY*( 4) C 13 s( 6.69%)p11.27( 75.33%)d 2.69( 17.99%) 0.0000 -0.0043 0.2504 0.0645 -0.0166 -0.7406 0.0173 0.4264 0.0060 -0.1496 0.2637 0.2450 -0.1148 0.0541 0.1849 180. (0.00012) RY*( 5) C 13 s( 23.27%)p 0.33( 7.74%)d 2.96( 68.98%) -0.0000 0.0236 -0.0370 0.4804 0.0075 -0.2028 -0.0044 0.0612 0.0041 -0.1802 -0.3960 -0.2517 -0.3952 -0.0081 -0.5598 181. (0.00005) RY*( 6) C 13 s( 16.23%)p 0.63( 10.23%)d 4.53( 73.55%) 182. (0.00002) RY*( 7) C 13 s( 46.15%)p 0.03( 1.22%)d 1.14( 52.63%) 183. (0.00003) RY*( 8) C 13 s( 1.29%)p 1.49( 1.92%)d75.07( 96.79%) 184. (0.00002) RY*( 9) C 13 s( 7.63%)p 1.09( 8.35%)d11.01( 84.02%) 185. (0.00001) RY*(10) C 13 s( 3.14%)p 0.81( 2.54%)d30.01( 94.32%) 186. (0.00262) RY*( 1) N 14 s( 77.30%)p 0.29( 22.06%)d 0.01( 0.63%) -0.0000 0.0246 0.8786 0.0200 0.0002 -0.0477 -0.0208 0.2513 -0.0276 0.3925 -0.0013 -0.0048 -0.0668 0.0272 -0.0331 187. (0.00016) RY*( 2) N 14 s( 21.49%)p 2.78( 59.79%)d 0.87( 18.72%) 0.0000 -0.0254 0.4498 -0.1090 -0.0003 -0.0110 -0.0018 -0.4665 -0.0026 -0.6165 -0.0094 -0.0221 0.3479 -0.1168 0.2280 188. (0.00003) RY*( 3) N 14 s( 0.15%)p99.99( 97.80%)d13.26( 2.05%) 189. (0.00003) RY*( 4) N 14 s( 1.82%)p49.47( 90.05%)d 4.46( 8.13%) 190. (0.00000) RY*( 5) N 14 s( 97.56%)p 0.02( 2.31%)d 0.00( 0.12%) 191. (0.00000) RY*( 6) N 14 s( 0.01%)p 1.00( 0.22%)d99.99( 99.77%) 192. (0.00000) RY*( 7) N 14 s( 0.02%)p84.38( 1.85%)d99.99( 98.13%) 193. (0.00001) RY*( 8) N 14 s( 0.94%)p20.11( 18.97%)d84.86( 80.08%) 194. (0.00000) RY*( 9) N 14 s( 0.05%)p64.62( 3.39%)d99.99( 96.56%) 195. (0.00000) RY*(10) N 14 s( 0.60%)p 7.97( 4.79%)d99.99( 94.61%) 196. (0.00156) RY*( 1) H 15 s(100.00%) -0.0035 1.0000 197. (0.00219) RY*( 1) C 16 s( 1.42%)p60.10( 85.28%)d 9.37( 13.30%) 0.0000 -0.0066 0.1185 0.0107 0.0128 0.6459 0.0105 0.4825 0.0104 0.4499 -0.1037 0.0196 -0.1782 0.2892 -0.0802 198. (0.00181) RY*( 2) C 16 s( 0.60%)p99.99( 90.06%)d15.55( 9.34%) 0.0000 -0.0067 0.0770 0.0052 0.0059 0.3321 0.0067 0.3053 -0.0181 -0.8347 -0.0482 -0.0959 0.2439 0.1433 -0.0428 199. (0.00040) RY*( 3) C 16 s( 53.30%)p 0.75( 40.19%)d 0.12( 6.51%) -0.0000 -0.0090 0.7296 0.0240 0.0131 -0.4521 -0.0201 0.4424 0.0025 -0.0343 -0.0249 0.0042 -0.2197 -0.1254 -0.0216 200. (0.00022) RY*( 4) C 16 s( 37.04%)p 1.57( 58.23%)d 0.13( 4.73%) 0.0000 0.0148 0.5873 0.1589 -0.0116 0.4528 0.0102 -0.6122 0.0026 -0.0478 0.0256 -0.0125 -0.0830 -0.1983 0.0155 201. (0.00004) RY*( 5) C 16 s( 2.16%)p 4.94( 10.67%)d40.38( 87.17%) 202. (0.00001) RY*( 6) C 16 s( 1.02%)p 2.79( 2.83%)d94.59( 96.15%) 203. (0.00002) RY*( 7) C 16 s( 1.46%)p 0.57( 0.83%)d66.94( 97.71%) 204. (0.00002) RY*( 8) C 16 s( 8.66%)p 1.17( 10.16%)d 9.37( 81.18%) 205. (0.00000) RY*( 9) C 16 s( 94.34%)p 0.01( 1.29%)d 0.05( 4.37%) 206. (0.00001) RY*(10) C 16 s( 0.02%)p26.10( 0.65%)d99.99( 99.32%) 207. (0.00100) RY*( 1) H 17 s(100.00%) -0.0014 1.0000 208. (0.00066) RY*( 1) H 18 s(100.00%) -0.0003 1.0000 209. (0.00148) RY*( 1) H 19 s(100.00%) -0.0018 1.0000 210. (0.00090) RY*( 1) H 20 s(100.00%) -0.0018 1.0000 211. (0.00090) RY*( 1) H 21 s(100.00%) -0.0018 1.0000 212. (0.00156) RY*( 1) H 22 s(100.00%) -0.0035 1.0000 213. (0.00219) RY*( 1) C 23 s( 1.42%)p60.10( 85.28%)d 9.37( 13.30%) 0.0000 -0.0066 0.1185 0.0107 -0.0128 -0.6459 -0.0105 -0.4825 0.0104 0.4499 -0.1037 -0.0196 0.1782 0.2892 -0.0802 214. (0.00181) RY*( 2) C 23 s( 0.60%)p99.99( 90.06%)d15.55( 9.34%) 0.0000 -0.0067 0.0770 0.0052 -0.0059 -0.3321 -0.0067 -0.3053 -0.0181 -0.8347 -0.0482 0.0959 -0.2439 0.1433 -0.0428 215. (0.00040) RY*( 3) C 23 s( 53.30%)p 0.75( 40.19%)d 0.12( 6.51%) -0.0000 -0.0090 0.7296 0.0240 -0.0131 0.4521 0.0201 -0.4424 0.0025 -0.0343 -0.0249 -0.0042 0.2197 -0.1254 -0.0216 216. (0.00022) RY*( 4) C 23 s( 37.04%)p 1.57( 58.23%)d 0.13( 4.73%) 0.0000 0.0148 0.5873 0.1589 0.0116 -0.4528 -0.0102 0.6122 0.0026 -0.0478 0.0256 0.0125 0.0830 -0.1983 0.0155 217. (0.00004) RY*( 5) C 23 s( 2.16%)p 4.94( 10.67%)d40.38( 87.17%) 218. (0.00001) RY*( 6) C 23 s( 1.02%)p 2.79( 2.83%)d94.59( 96.15%) 219. (0.00002) RY*( 7) C 23 s( 1.46%)p 0.57( 0.83%)d66.94( 97.71%) 220. (0.00002) RY*( 8) C 23 s( 8.66%)p 1.17( 10.16%)d 9.37( 81.18%) 221. (0.00000) RY*( 9) C 23 s( 94.34%)p 0.01( 1.29%)d 0.05( 4.37%) 222. (0.00001) RY*(10) C 23 s( 0.02%)p26.10( 0.65%)d99.99( 99.32%) 223. (0.00100) RY*( 1) H 24 s(100.00%) -0.0014 1.0000 224. (0.00066) RY*( 1) H 25 s(100.00%) -0.0003 1.0000 225. (0.00148) RY*( 1) H 26 s(100.00%) -0.0018 1.0000 226. (0.02364) BD*( 1) C 1 - C 2 ( 48.05%) 0.6932* C 1 s( 26.40%)p 2.79( 73.55%)d 0.00( 0.05%) -0.0000 -0.5138 0.0052 -0.0001 -0.2317 0.0132 -0.4553 0.0065 0.6885 0.0204 -0.0064 0.0080 0.0163 0.0045 -0.0090 ( 51.95%) -0.7207* C 2 s( 32.30%)p 2.09( 67.66%)d 0.00( 0.04%) -0.0000 -0.5683 -0.0039 -0.0010 0.2263 0.0185 0.4013 0.0174 -0.6808 0.0148 -0.0056 0.0068 0.0124 0.0035 -0.0140 227. (0.03935) BD*( 1) C 1 - C 6 ( 54.67%) 0.7394* C 1 s( 25.24%)p 2.96( 74.71%)d 0.00( 0.06%) 0.0006 0.5023 -0.0106 0.0015 0.0838 -0.0112 0.4751 -0.0046 0.7170 0.0084 0.0025 0.0027 0.0193 -0.0067 0.0113 ( 45.33%) -0.6733* C 6 s( 27.88%)p 2.59( 72.10%)d 0.00( 0.03%) -0.0003 0.5280 -0.0001 0.0000 -0.0233 -0.0078 -0.4823 -0.0044 -0.6983 0.0087 0.0018 0.0040 0.0135 -0.0052 0.0070 228. (0.01843) BD*( 1) C 1 - H 22 ( 35.46%) 0.5955* C 1 s( 21.75%)p 3.59( 78.19%)d 0.00( 0.06%) -0.0002 0.4661 0.0161 -0.0012 -0.8532 0.0181 -0.2160 -0.0001 -0.0828 -0.0026 0.0098 0.0042 0.0010 0.0195 -0.0124 ( 64.54%) -0.8034* H 22 s(100.00%) 1.0000 0.0035 229. (0.01674) BD*( 1) C 1 - C 23 ( 47.11%) 0.6863* C 1 s( 26.63%)p 2.75( 73.34%)d 0.00( 0.03%) 0.0000 -0.5160 0.0059 -0.0002 -0.4578 0.0088 0.7209 0.0122 -0.0626 0.0021 0.0149 -0.0006 0.0011 0.0058 0.0092 ( 52.89%) -0.7273* C 23 s( 27.90%)p 2.58( 72.05%)d 0.00( 0.05%) -0.0005 -0.5281 0.0118 -0.0024 0.4300 0.0163 -0.7316 -0.0038 0.0038 0.0032 0.0166 -0.0006 -0.0003 0.0095 0.0105 230. (0.01355) BD*( 1) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 38.45%)p 1.60( 61.51%)d 0.00( 0.04%) -0.0000 0.6198 -0.0188 0.0023 0.3753 0.0162 0.6872 0.0250 0.0131 -0.0297 0.0146 0.0016 0.0030 -0.0090 -0.0084 ( 50.00%) -0.7071* C 3 s( 38.45%)p 1.60( 61.51%)d 0.00( 0.04%) -0.0000 0.6198 -0.0188 0.0023 -0.3753 -0.0162 -0.6872 -0.0250 0.0131 -0.0297 0.0146 -0.0016 -0.0030 -0.0090 -0.0084 231. (0.05388) BD*( 2) C 2 - C 3 ( 50.00%) 0.7071* C 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0000 0.0030 0.0029 0.0003 0.8759 -0.0138 -0.4813 0.0109 0.0048 -0.0016 0.0151 0.0028 -0.0016 0.0228 0.0002 ( 50.00%) -0.7071* C 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 -0.0030 -0.0029 -0.0003 0.8759 -0.0138 -0.4813 0.0109 -0.0048 0.0016 -0.0151 0.0028 -0.0016 -0.0228 -0.0002 232. (0.01267) BD*( 1) C 2 - H 21 ( 37.24%) 0.6103* C 2 s( 29.20%)p 2.42( 70.75%)d 0.00( 0.05%) -0.0004 0.5402 0.0121 -0.0027 -0.1983 0.0028 -0.3647 0.0112 -0.7314 0.0096 0.0049 0.0076 0.0145 -0.0034 0.0156 ( 62.76%) -0.7922* H 21 s(100.00%) 1.0000 0.0018 233. (0.02364) BD*( 1) C 3 - C 4 ( 51.95%) 0.7207* C 3 s( 32.30%)p 2.09( 67.66%)d 0.00( 0.04%) 0.0000 0.5683 0.0039 0.0010 0.2263 0.0185 0.4013 0.0174 0.6808 -0.0148 0.0056 0.0068 0.0124 -0.0035 0.0140 ( 48.05%) -0.6932* C 4 s( 26.40%)p 2.79( 73.55%)d 0.00( 0.05%) 0.0000 0.5138 -0.0052 0.0001 -0.2317 0.0132 -0.4553 0.0065 -0.6885 -0.0204 0.0064 0.0080 0.0163 -0.0045 0.0090 234. (0.01267) BD*( 1) C 3 - H 20 ( 37.24%) 0.6103* C 3 s( 29.20%)p 2.42( 70.75%)d 0.00( 0.05%) -0.0004 0.5402 0.0121 -0.0027 0.1983 -0.0028 0.3647 -0.0112 -0.7314 0.0096 0.0049 -0.0076 -0.0145 -0.0034 0.0156 ( 62.76%) -0.7922* H 20 s(100.00%) 1.0000 0.0018 235. (0.03935) BD*( 1) C 4 - C 5 ( 54.67%) 0.7394* C 4 s( 25.24%)p 2.96( 74.71%)d 0.00( 0.06%) 0.0006 0.5023 -0.0106 0.0015 -0.0838 0.0112 -0.4751 0.0046 0.7170 0.0084 0.0025 -0.0027 -0.0193 -0.0067 0.0113 ( 45.33%) -0.6733* C 5 s( 27.88%)p 2.59( 72.10%)d 0.00( 0.03%) -0.0003 0.5280 -0.0001 0.0000 0.0233 0.0078 0.4823 0.0044 -0.6983 0.0087 0.0018 -0.0040 -0.0135 -0.0052 0.0070 236. (0.01843) BD*( 1) C 4 - H 15 ( 35.46%) 0.5955* C 4 s( 21.75%)p 3.59( 78.19%)d 0.00( 0.06%) 0.0002 -0.4661 -0.0161 0.0012 -0.8532 0.0181 -0.2160 -0.0001 0.0828 0.0026 -0.0098 0.0042 0.0010 -0.0195 0.0124 ( 64.54%) -0.8034* H 15 s(100.00%) -1.0000 -0.0035 237. (0.01674) BD*( 1) C 4 - C 16 ( 47.11%) 0.6863* C 4 s( 26.63%)p 2.75( 73.34%)d 0.00( 0.03%) 0.0000 -0.5160 0.0059 -0.0002 0.4578 -0.0088 -0.7209 -0.0122 -0.0626 0.0021 0.0149 0.0006 -0.0011 0.0058 0.0092 ( 52.89%) -0.7273* C 16 s( 27.90%)p 2.58( 72.05%)d 0.00( 0.05%) -0.0005 -0.5281 0.0118 -0.0024 -0.4300 -0.0163 0.7316 0.0038 0.0038 0.0032 0.0166 0.0006 0.0003 0.0095 0.0105 238. (0.05990) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 26.23%)p 2.81( 73.74%)d 0.00( 0.04%) 0.0000 0.5121 -0.0065 0.0002 -0.6880 -0.0006 -0.5137 0.0014 0.0094 0.0044 0.0163 -0.0039 -0.0013 0.0028 -0.0099 ( 50.00%) -0.7071* C 6 s( 26.23%)p 2.81( 73.74%)d 0.00( 0.04%) 0.0000 0.5121 -0.0065 0.0002 0.6880 0.0006 0.5137 -0.0014 0.0094 0.0044 0.0163 0.0039 0.0013 0.0028 -0.0099 239. (0.03878) BD*( 1) C 5 - C 11 ( 47.55%) 0.6896* C 5 s( 22.64%)p 3.41( 77.29%)d 0.00( 0.07%) 0.0003 -0.4758 -0.0026 -0.0002 -0.7247 -0.0032 0.4960 -0.0010 -0.0412 -0.0031 0.0199 -0.0055 0.0020 -0.0094 0.0124 ( 52.45%) -0.7242* C 11 s( 52.12%)p 0.92( 47.84%)d 0.00( 0.04%) -0.0004 -0.7202 -0.0500 -0.0008 0.5904 -0.0189 -0.3587 0.0108 0.0254 -0.0028 0.0153 -0.0013 -0.0000 -0.0082 0.0103 240. (0.03897) BD*( 1) C 5 - C 13 ( 47.31%) 0.6878* C 5 s( 23.25%)p 3.30( 76.68%)d 0.00( 0.07%) 0.0003 -0.4822 0.0002 -0.0001 0.0100 -0.0011 -0.5068 -0.0000 -0.7141 0.0007 -0.0010 -0.0034 -0.0198 0.0053 -0.0149 ( 52.69%) -0.7259* C 13 s( 52.04%)p 0.92( 47.92%)d 0.00( 0.04%) -0.0003 -0.7197 -0.0498 -0.0008 0.0072 -0.0012 0.4018 -0.0109 0.5633 -0.0176 -0.0005 -0.0006 -0.0172 0.0059 -0.0091 241. (0.03878) BD*( 1) C 6 - C 7 ( 47.55%) 0.6896* C 6 s( 22.64%)p 3.41( 77.29%)d 0.00( 0.07%) 0.0003 -0.4758 -0.0026 -0.0002 0.7247 0.0032 -0.4960 0.0010 -0.0412 -0.0031 0.0199 0.0055 -0.0020 -0.0094 0.0124 ( 52.45%) -0.7242* C 7 s( 52.12%)p 0.92( 47.84%)d 0.00( 0.04%) -0.0004 -0.7202 -0.0500 -0.0008 -0.5904 0.0189 0.3587 -0.0108 0.0254 -0.0028 0.0153 0.0013 0.0000 -0.0082 0.0103 242. (0.03897) BD*( 1) C 6 - C 9 ( 47.31%) 0.6878* C 6 s( 23.25%)p 3.30( 76.68%)d 0.00( 0.07%) 0.0003 -0.4822 0.0002 -0.0001 -0.0100 0.0011 0.5068 0.0000 -0.7141 0.0007 -0.0010 0.0034 0.0198 0.0053 -0.0149 ( 52.69%) -0.7259* C 9 s( 52.04%)p 0.92( 47.92%)d 0.00( 0.04%) -0.0003 -0.7197 -0.0498 -0.0008 -0.0072 0.0012 -0.4018 0.0109 0.5633 -0.0176 -0.0005 0.0006 0.0172 0.0059 -0.0091 243. (0.01058) BD*( 1) C 7 - N 8 ( 57.69%) 0.7595* C 7 s( 47.96%)p 1.08( 52.02%)d 0.00( 0.03%) -0.0002 0.6900 -0.0586 -0.0034 -0.5948 -0.0575 0.3998 0.0318 0.0471 0.0039 -0.0127 -0.0012 0.0005 0.0056 -0.0082 ( 42.31%) -0.6505* N 8 s( 46.21%)p 1.16( 53.44%)d 0.01( 0.35%) 0.0000 0.6787 -0.0374 0.0004 0.6278 0.0072 -0.3743 -0.0058 0.0117 0.0012 -0.0456 -0.0008 0.0003 0.0229 -0.0297 244. (0.02205) BD*( 2) C 7 - N 8 ( 53.26%) 0.7298* C 7 s( 0.07%)p99.99( 99.87%)d 0.90( 0.06%) 0.0001 -0.0257 0.0002 -0.0004 0.3833 -0.0047 0.5254 -0.0095 0.7587 -0.0086 -0.0056 -0.0152 0.0106 -0.0148 0.0011 ( 46.74%) -0.6836* N 8 s( 0.05%)p99.99( 99.56%)d 7.81( 0.39%) 0.0000 -0.0224 0.0012 0.0001 0.3391 0.0053 0.5517 0.0090 0.7589 0.0128 0.0182 0.0396 -0.0265 0.0364 -0.0015 245. (0.02273) BD*( 3) C 7 - N 8 ( 53.04%) 0.7283* C 7 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) -0.0001 -0.0079 0.0056 -0.0001 0.3811 -0.0041 0.6582 -0.0132 -0.6486 0.0076 -0.0082 0.0129 -0.0086 -0.0160 0.0001 ( 46.96%) -0.6852* N 8 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0029 0.0011 0.0002 0.3954 0.0049 0.6481 0.0085 -0.6477 -0.0091 0.0214 -0.0356 0.0197 0.0425 0.0018 246. (0.01050) BD*( 1) C 9 - N 10 ( 57.66%) 0.7593* C 9 s( 48.07%)p 1.08( 51.91%)d 0.00( 0.03%) 0.0002 -0.6908 0.0584 0.0034 0.0242 -0.0009 0.3964 0.0362 -0.5974 -0.0555 -0.0004 0.0003 0.0129 0.0041 -0.0085 ( 42.34%) -0.6507* N 10 s( 46.09%)p 1.16( 53.56%)d 0.01( 0.35%) -0.0000 -0.6778 0.0380 -0.0004 0.0488 0.0013 -0.4293 -0.0052 0.5906 0.0067 0.0021 -0.0032 0.0482 0.0169 -0.0295 247. (0.02050) BD*( 2) C 9 - N 10 ( 52.93%) 0.7275* C 9 s( 0.02%)p99.99( 99.92%)d 2.92( 0.06%) 0.0001 -0.0137 -0.0028 -0.0000 0.2401 -0.0047 0.7967 -0.0149 0.5537 -0.0073 -0.0026 0.0046 0.0087 0.0104 0.0189 ( 47.07%) -0.6861* N 10 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) -0.0000 -0.0006 -0.0007 0.0000 0.2396 0.0043 0.7932 0.0123 0.5561 0.0077 0.0077 -0.0130 -0.0215 -0.0284 -0.0494 248. (0.02144) BD*( 3) C 9 - N 10 ( 52.72%) 0.7261* C 9 s( 0.02%)p99.99( 99.92%)d 2.33( 0.05%) -0.0001 0.0152 0.0010 -0.0004 0.9701 -0.0123 -0.2101 0.0006 -0.1178 0.0035 -0.0133 0.0181 -0.0024 -0.0020 -0.0052 ( 47.28%) -0.6876* N 10 s( 0.08%)p99.99( 99.52%)d 4.73( 0.39%) -0.0000 0.0288 -0.0018 0.0001 0.9674 0.0161 -0.1719 -0.0023 -0.1717 -0.0025 0.0345 -0.0500 0.0025 0.0050 0.0146 249. (0.01058) BD*( 1) C 11 - N 12 ( 57.69%) 0.7595* C 11 s( 47.96%)p 1.08( 52.02%)d 0.00( 0.03%) -0.0002 0.6900 -0.0586 -0.0034 0.5948 0.0575 -0.3998 -0.0318 0.0471 0.0039 -0.0127 0.0012 -0.0005 0.0056 -0.0082 ( 42.31%) -0.6505* N 12 s( 46.21%)p 1.16( 53.44%)d 0.01( 0.35%) 0.0000 0.6787 -0.0374 0.0004 -0.6278 -0.0072 0.3743 0.0058 0.0117 0.0012 -0.0456 0.0008 -0.0003 0.0229 -0.0297 250. (0.02205) BD*( 2) C 11 - N 12 ( 53.26%) 0.7298* C 11 s( 0.07%)p99.99( 99.87%)d 0.90( 0.06%) 0.0001 -0.0257 0.0002 -0.0004 -0.3833 0.0047 -0.5254 0.0095 0.7587 -0.0086 -0.0056 0.0152 -0.0106 -0.0148 0.0011 ( 46.74%) -0.6836* N 12 s( 0.05%)p99.99( 99.56%)d 7.81( 0.39%) 0.0000 -0.0224 0.0012 0.0001 -0.3391 -0.0053 -0.5517 -0.0090 0.7589 0.0128 0.0182 -0.0396 0.0265 0.0364 -0.0015 251. (0.02273) BD*( 3) C 11 - N 12 ( 53.04%) 0.7283* C 11 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0001 0.0079 -0.0056 0.0001 0.3811 -0.0041 0.6582 -0.0132 0.6486 -0.0076 0.0082 0.0129 -0.0086 0.0160 -0.0001 ( 46.96%) -0.6852* N 12 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) -0.0000 -0.0029 -0.0011 -0.0002 0.3954 0.0049 0.6481 0.0085 0.6477 0.0091 -0.0214 -0.0356 0.0197 -0.0425 -0.0018 252. (0.01050) BD*( 1) C 13 - N 14 ( 57.66%) 0.7593* C 13 s( 48.07%)p 1.08( 51.91%)d 0.00( 0.03%) -0.0002 0.6908 -0.0584 -0.0034 0.0242 -0.0009 0.3964 0.0362 0.5974 0.0555 0.0004 0.0003 0.0129 -0.0041 0.0085 ( 42.34%) -0.6507* N 14 s( 46.09%)p 1.16( 53.56%)d 0.01( 0.35%) 0.0000 0.6778 -0.0380 0.0004 0.0488 0.0013 -0.4293 -0.0052 -0.5906 -0.0067 -0.0021 -0.0032 0.0482 -0.0169 0.0295 253. (0.02050) BD*( 2) C 13 - N 14 ( 52.93%) 0.7275* C 13 s( 0.02%)p99.99( 99.92%)d 2.92( 0.06%) 0.0001 -0.0137 -0.0028 -0.0000 -0.2401 0.0047 -0.7967 0.0149 0.5537 -0.0073 -0.0026 -0.0046 -0.0087 0.0104 0.0189 ( 47.07%) -0.6861* N 14 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) -0.0000 -0.0006 -0.0007 0.0000 -0.2396 -0.0043 -0.7932 -0.0123 0.5561 0.0077 0.0077 0.0130 0.0215 -0.0284 -0.0494 254. (0.02144) BD*( 3) C 13 - N 14 ( 52.72%) 0.7261* C 13 s( 0.02%)p99.99( 99.92%)d 2.33( 0.05%) 0.0001 -0.0152 -0.0010 0.0004 0.9701 -0.0123 -0.2101 0.0006 0.1178 -0.0035 0.0133 0.0181 -0.0024 0.0020 0.0052 ( 47.28%) -0.6876* N 14 s( 0.08%)p99.99( 99.52%)d 4.73( 0.39%) 0.0000 -0.0288 0.0018 -0.0001 0.9674 0.0161 -0.1719 -0.0023 0.1717 0.0025 -0.0345 -0.0500 0.0025 -0.0050 -0.0146 255. (0.00773) BD*( 1) C 16 - H 17 ( 37.18%) 0.6098* C 16 s( 23.89%)p 3.18( 76.05%)d 0.00( 0.06%) 0.0001 -0.4888 -0.0028 0.0007 -0.2412 0.0117 -0.4904 -0.0124 -0.6793 0.0106 -0.0074 -0.0101 -0.0181 0.0050 -0.0103 ( 62.82%) -0.7926* H 17 s(100.00%) -1.0000 -0.0014 256. (0.00435) BD*( 1) C 16 - H 18 ( 37.45%) 0.6119* C 16 s( 23.79%)p 3.20( 76.15%)d 0.00( 0.06%) 0.0001 -0.4878 -0.0007 0.0007 -0.1589 0.0093 -0.4487 -0.0105 0.7311 -0.0106 -0.0039 0.0071 0.0181 0.0047 -0.0140 ( 62.55%) -0.7909* H 18 s(100.00%) -1.0000 -0.0003 257. (0.00940) BD*( 1) C 16 - H 19 ( 37.09%) 0.6090* C 16 s( 24.39%)p 3.10( 75.54%)d 0.00( 0.06%) -0.0000 0.4939 0.0049 -0.0005 -0.8547 -0.0026 -0.1467 0.0225 0.0538 -0.0012 0.0079 -0.0020 -0.0009 0.0197 -0.0124 ( 62.91%) -0.7932* H 19 s(100.00%) 1.0000 0.0018 258. (0.00773) BD*( 1) C 23 - H 24 ( 37.18%) 0.6098* C 23 s( 23.89%)p 3.18( 76.05%)d 0.00( 0.06%) 0.0001 -0.4888 -0.0028 0.0007 0.2412 -0.0117 0.4904 0.0124 -0.6793 0.0106 -0.0074 0.0101 0.0181 0.0050 -0.0103 ( 62.82%) -0.7926* H 24 s(100.00%) -1.0000 -0.0014 259. (0.00435) BD*( 1) C 23 - H 25 ( 37.45%) 0.6119* C 23 s( 23.79%)p 3.20( 76.15%)d 0.00( 0.06%) 0.0001 -0.4878 -0.0007 0.0007 0.1589 -0.0093 0.4487 0.0105 0.7311 -0.0106 -0.0039 -0.0071 -0.0181 0.0047 -0.0140 ( 62.55%) -0.7909* H 25 s(100.00%) -1.0000 -0.0003 260. (0.00940) BD*( 1) C 23 - H 26 ( 37.09%) 0.6090* C 23 s( 24.39%)p 3.10( 75.54%)d 0.00( 0.06%) 0.0000 -0.4939 -0.0049 0.0005 -0.8547 -0.0026 -0.1467 0.0225 -0.0538 0.0012 -0.0079 -0.0020 -0.0009 -0.0197 0.0124 ( 62.91%) -0.7932* H 26 s(100.00%) -1.0000 -0.0018 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 145.2 62.2 144.9 64.0 1.1 36.1 239.7 1.9 2. BD ( 1) C 1 - C 6 34.8 83.7 33.3 81.2 2.0 144.7 266.3 1.6 3. BD ( 1) C 1 - H 22 96.5 195.4 95.7 194.5 1.2 -- -- -- 4. BD ( 1) C 1 - C 23 88.6 300.8 86.0 301.5 2.7 90.5 121.3 1.1 5. BD ( 1) C 2 - C 3 90.0 61.3 91.2 61.2 1.2 91.2 241.2 1.2 6. BD ( 2) C 2 - C 3 90.0 61.3 89.8 331.4 89.9 89.8 151.4 89.9 8. BD ( 1) C 3 - C 4 34.8 62.2 36.1 59.7 1.9 144.9 244.0 1.1 10. BD ( 1) C 4 - C 5 34.8 263.7 33.3 261.2 2.0 144.7 86.3 1.6 11. BD ( 1) C 4 - H 15 96.5 15.4 95.7 14.5 1.2 -- -- -- 12. BD ( 1) C 4 - C 16 88.6 120.8 86.0 121.5 2.7 90.5 301.3 1.1 14. BD ( 1) C 5 - C 11 87.1 327.5 87.1 325.8 1.7 91.9 148.7 1.5 15. BD ( 1) C 5 - C 13 35.3 88.7 35.4 91.0 1.4 -- -- -- 16. BD ( 1) C 6 - C 7 87.1 147.5 87.1 145.8 1.7 91.9 328.7 1.5 17. BD ( 1) C 6 - C 9 35.3 268.7 35.4 271.0 1.4 -- -- -- 18. BD ( 1) C 7 - N 8 88.6 147.7 86.3 146.5 2.6 89.0 329.1 2.7 19. BD ( 2) C 7 - N 8 88.6 147.7 139.5 233.7 88.5 139.5 238.4 88.5 20. BD ( 3) C 7 - N 8 88.6 147.7 49.4 239.7 90.6 130.5 58.6 89.8 21. BD ( 1) C 9 - N 10 34.8 271.7 33.6 266.9 3.0 143.8 96.6 3.1 22. BD ( 2) C 9 - N 10 34.8 271.7 123.8 253.2 90.4 123.8 253.2 89.6 23. BD ( 3) C 9 - N 10 34.8 271.7 96.7 347.7 87.6 99.9 350.0 88.5 24. BD ( 1) C 11 - N 12 88.6 327.7 86.3 326.5 2.6 89.0 149.1 2.7 25. BD ( 2) C 11 - N 12 88.6 327.7 139.5 53.7 88.5 139.5 58.4 88.5 26. BD ( 3) C 11 - N 12 88.6 327.7 49.4 59.7 90.6 130.5 238.6 89.8 27. BD ( 1) C 13 - N 14 34.8 91.7 33.6 86.9 3.0 143.8 276.6 3.1 28. BD ( 2) C 13 - N 14 34.8 91.7 123.8 73.2 90.4 123.8 73.2 89.6 29. BD ( 3) C 13 - N 14 34.8 91.7 96.7 167.7 87.6 99.9 170.0 88.5 52. LP ( 1) N 8 -- -- 88.6 147.8 -- -- -- -- 53. LP ( 1) N 10 -- -- 35.1 271.1 -- -- -- -- 54. LP ( 1) N 12 -- -- 88.6 327.8 -- -- -- -- 55. LP ( 1) N 14 -- -- 35.1 91.1 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 76. RY*( 1) C 3 0.94 1.84 0.037 1. BD ( 1) C 1 - C 2 / 77. RY*( 2) C 3 0.53 1.49 0.025 1. BD ( 1) C 1 - C 2 / 78. RY*( 3) C 3 1.21 1.38 0.037 1. BD ( 1) C 1 - C 2 /109. RY*( 4) C 6 0.53 1.86 0.028 1. BD ( 1) C 1 - C 2 /213. RY*( 1) C 23 1.00 1.58 0.036 1. BD ( 1) C 1 - C 2 /227. BD*( 1) C 1 - C 6 0.76 0.95 0.024 1. BD ( 1) C 1 - C 2 /228. BD*( 1) C 1 - H 22 0.85 1.04 0.027 1. BD ( 1) C 1 - C 2 /229. BD*( 1) C 1 - C 23 1.04 0.99 0.029 1. BD ( 1) C 1 - C 2 /230. BD*( 1) C 2 - C 3 2.47 1.29 0.051 1. BD ( 1) C 1 - C 2 /234. BD*( 1) C 3 - H 20 2.61 1.08 0.048 1. BD ( 1) C 1 - C 2 /242. BD*( 1) C 6 - C 9 1.91 1.02 0.039 1. BD ( 1) C 1 - C 2 /258. BD*( 1) C 23 - H 24 1.76 1.07 0.039 2. BD ( 1) C 1 - C 6 / 66. RY*( 1) C 2 0.52 1.85 0.028 2. BD ( 1) C 1 - C 6 / 96. RY*( 1) C 5 0.89 1.77 0.036 2. BD ( 1) C 1 - C 6 /117. RY*( 2) C 7 1.51 1.55 0.044 2. BD ( 1) C 1 - C 6 /137. RY*( 2) C 9 1.10 1.52 0.037 2. BD ( 1) C 1 - C 6 /214. RY*( 2) C 23 0.77 1.54 0.031 2. BD ( 1) C 1 - C 6 /226. BD*( 1) C 1 - C 2 0.72 1.05 0.025 2. BD ( 1) C 1 - C 6 /229. BD*( 1) C 1 - C 23 0.68 1.00 0.024 2. BD ( 1) C 1 - C 6 /232. BD*( 1) C 2 - H 21 1.62 1.09 0.038 2. BD ( 1) C 1 - C 6 /238. BD*( 1) C 5 - C 6 1.79 0.92 0.036 2. BD ( 1) C 1 - C 6 /240. BD*( 1) C 5 - C 13 1.76 1.03 0.038 2. BD ( 1) C 1 - C 6 /241. BD*( 1) C 6 - C 7 1.80 1.02 0.038 2. BD ( 1) C 1 - C 6 /242. BD*( 1) C 6 - C 9 1.74 1.03 0.038 2. BD ( 1) C 1 - C 6 /243. BD*( 1) C 7 - N 8 4.01 1.51 0.070 2. BD ( 1) C 1 - C 6 /244. BD*( 2) C 7 - N 8 2.86 0.73 0.041 2. BD ( 1) C 1 - C 6 /246. BD*( 1) C 9 - N 10 3.79 1.52 0.068 2. BD ( 1) C 1 - C 6 /247. BD*( 2) C 9 - N 10 2.56 0.74 0.039 2. BD ( 1) C 1 - C 6 /259. BD*( 1) C 23 - H 25 0.95 1.07 0.029 3. BD ( 1) C 1 - H 22 /107. RY*( 2) C 6 0.55 1.83 0.028 3. BD ( 1) C 1 - H 22 /213. RY*( 1) C 23 0.64 1.44 0.027 3. BD ( 1) C 1 - H 22 /226. BD*( 1) C 1 - C 2 0.59 0.91 0.021 3. BD ( 1) C 1 - H 22 /230. BD*( 1) C 2 - C 3 1.93 1.16 0.043 3. BD ( 1) C 1 - H 22 /231. BD*( 2) C 2 - C 3 2.98 0.55 0.036 3. BD ( 1) C 1 - H 22 /238. BD*( 1) C 5 - C 6 3.52 0.78 0.047 3. BD ( 1) C 1 - H 22 /244. BD*( 2) C 7 - N 8 0.55 0.59 0.016 3. BD ( 1) C 1 - H 22 /260. BD*( 1) C 23 - H 26 2.87 0.94 0.047 4. BD ( 1) C 1 - C 23 / 67. RY*( 2) C 2 0.92 1.46 0.033 4. BD ( 1) C 1 - C 23 /106. RY*( 1) C 6 0.77 1.74 0.033 4. BD ( 1) C 1 - C 23 /226. BD*( 1) C 1 - C 2 1.28 1.01 0.032 4. BD ( 1) C 1 - C 23 /227. BD*( 1) C 1 - C 6 0.85 0.93 0.025 4. BD ( 1) C 1 - C 23 /228. BD*( 1) C 1 - H 22 0.72 1.01 0.024 4. BD ( 1) C 1 - C 23 /230. BD*( 1) C 2 - C 3 0.96 1.27 0.031 4. BD ( 1) C 1 - C 23 /231. BD*( 2) C 2 - C 3 2.75 0.66 0.038 4. BD ( 1) C 1 - C 23 /241. BD*( 1) C 6 - C 7 1.44 0.99 0.034 5. BD ( 1) C 2 - C 3 / 57. RY*( 2) C 1 1.65 1.53 0.045 5. BD ( 1) C 2 - C 3 / 87. RY*( 2) C 4 1.65 1.53 0.045 5. BD ( 1) C 2 - C 3 /226. BD*( 1) C 1 - C 2 2.06 1.15 0.044 5. BD ( 1) C 2 - C 3 /232. BD*( 1) C 2 - H 21 1.61 1.19 0.039 5. BD ( 1) C 2 - C 3 /233. BD*( 1) C 3 - C 4 2.06 1.15 0.044 5. BD ( 1) C 2 - C 3 /234. BD*( 1) C 3 - H 20 1.61 1.19 0.039 6. BD ( 2) C 2 - C 3 /228. BD*( 1) C 1 - H 22 1.92 0.68 0.033 6. BD ( 2) C 2 - C 3 /229. BD*( 1) C 1 - C 23 2.82 0.64 0.038 6. BD ( 2) C 2 - C 3 /236. BD*( 1) C 4 - H 15 1.92 0.68 0.033 6. BD ( 2) C 2 - C 3 /237. BD*( 1) C 4 - C 16 2.82 0.64 0.038 7. BD ( 1) C 2 - H 21 / 56. RY*( 1) C 1 0.59 1.57 0.027 7. BD ( 1) C 2 - H 21 / 76. RY*( 1) C 3 1.29 1.72 0.042 7. BD ( 1) C 2 - H 21 /227. BD*( 1) C 1 - C 6 3.11 0.83 0.046 7. BD ( 1) C 2 - H 21 /230. BD*( 1) C 2 - C 3 1.75 1.18 0.041 7. BD ( 1) C 2 - H 21 /233. BD*( 1) C 3 - C 4 6.07 0.92 0.067 8. BD ( 1) C 3 - C 4 / 66. RY*( 1) C 2 0.94 1.84 0.037 8. BD ( 1) C 3 - C 4 / 67. RY*( 2) C 2 0.53 1.49 0.025 8. BD ( 1) C 3 - C 4 / 68. RY*( 3) C 2 1.21 1.38 0.037 8. BD ( 1) C 3 - C 4 / 99. RY*( 4) C 5 0.53 1.86 0.028 8. BD ( 1) C 3 - C 4 /197. RY*( 1) C 16 1.00 1.58 0.036 8. BD ( 1) C 3 - C 4 /230. BD*( 1) C 2 - C 3 2.47 1.29 0.051 8. BD ( 1) C 3 - C 4 /232. BD*( 1) C 2 - H 21 2.61 1.08 0.048 8. BD ( 1) C 3 - C 4 /235. BD*( 1) C 4 - C 5 0.76 0.95 0.024 8. BD ( 1) C 3 - C 4 /236. BD*( 1) C 4 - H 15 0.85 1.04 0.027 8. BD ( 1) C 3 - C 4 /237. BD*( 1) C 4 - C 16 1.04 0.99 0.029 8. BD ( 1) C 3 - C 4 /240. BD*( 1) C 5 - C 13 1.91 1.02 0.039 8. BD ( 1) C 3 - C 4 /255. BD*( 1) C 16 - H 17 1.76 1.07 0.039 9. BD ( 1) C 3 - H 20 / 66. RY*( 1) C 2 1.29 1.72 0.042 9. BD ( 1) C 3 - H 20 / 86. RY*( 1) C 4 0.59 1.57 0.027 9. BD ( 1) C 3 - H 20 /226. BD*( 1) C 1 - C 2 6.07 0.92 0.067 9. BD ( 1) C 3 - H 20 /230. BD*( 1) C 2 - C 3 1.75 1.18 0.041 9. BD ( 1) C 3 - H 20 /235. BD*( 1) C 4 - C 5 3.11 0.83 0.046 10. BD ( 1) C 4 - C 5 / 76. RY*( 1) C 3 0.52 1.85 0.028 10. BD ( 1) C 4 - C 5 /106. RY*( 1) C 6 0.89 1.77 0.036 10. BD ( 1) C 4 - C 5 /157. RY*( 2) C 11 1.51 1.55 0.044 10. BD ( 1) C 4 - C 5 /177. RY*( 2) C 13 1.10 1.52 0.037 10. BD ( 1) C 4 - C 5 /198. RY*( 2) C 16 0.77 1.54 0.031 10. BD ( 1) C 4 - C 5 /233. BD*( 1) C 3 - C 4 0.72 1.05 0.025 10. BD ( 1) C 4 - C 5 /234. BD*( 1) C 3 - H 20 1.62 1.09 0.038 10. BD ( 1) C 4 - C 5 /237. BD*( 1) C 4 - C 16 0.68 1.00 0.024 10. BD ( 1) C 4 - C 5 /238. BD*( 1) C 5 - C 6 1.79 0.92 0.036 10. BD ( 1) C 4 - C 5 /239. BD*( 1) C 5 - C 11 1.80 1.02 0.038 10. BD ( 1) C 4 - C 5 /240. BD*( 1) C 5 - C 13 1.74 1.03 0.038 10. BD ( 1) C 4 - C 5 /242. BD*( 1) C 6 - C 9 1.76 1.03 0.038 10. BD ( 1) C 4 - C 5 /249. BD*( 1) C 11 - N 12 4.01 1.51 0.070 10. BD ( 1) C 4 - C 5 /250. BD*( 2) C 11 - N 12 2.86 0.73 0.041 10. BD ( 1) C 4 - C 5 /252. BD*( 1) C 13 - N 14 3.79 1.52 0.068 10. BD ( 1) C 4 - C 5 /253. BD*( 2) C 13 - N 14 2.56 0.74 0.039 10. BD ( 1) C 4 - C 5 /256. BD*( 1) C 16 - H 18 0.95 1.07 0.029 11. BD ( 1) C 4 - H 15 / 97. RY*( 2) C 5 0.55 1.83 0.028 11. BD ( 1) C 4 - H 15 /197. RY*( 1) C 16 0.64 1.44 0.027 11. BD ( 1) C 4 - H 15 /230. BD*( 1) C 2 - C 3 1.93 1.16 0.043 11. BD ( 1) C 4 - H 15 /231. BD*( 2) C 2 - C 3 2.98 0.55 0.036 11. BD ( 1) C 4 - H 15 /233. BD*( 1) C 3 - C 4 0.59 0.91 0.021 11. BD ( 1) C 4 - H 15 /238. BD*( 1) C 5 - C 6 3.52 0.78 0.047 11. BD ( 1) C 4 - H 15 /250. BD*( 2) C 11 - N 12 0.55 0.59 0.016 11. BD ( 1) C 4 - H 15 /257. BD*( 1) C 16 - H 19 2.87 0.94 0.047 12. BD ( 1) C 4 - C 16 / 77. RY*( 2) C 3 0.92 1.46 0.033 12. BD ( 1) C 4 - C 16 / 96. RY*( 1) C 5 0.77 1.74 0.033 12. BD ( 1) C 4 - C 16 /230. BD*( 1) C 2 - C 3 0.96 1.27 0.031 12. BD ( 1) C 4 - C 16 /231. BD*( 2) C 2 - C 3 2.75 0.66 0.038 12. BD ( 1) C 4 - C 16 /233. BD*( 1) C 3 - C 4 1.28 1.01 0.032 12. BD ( 1) C 4 - C 16 /235. BD*( 1) C 4 - C 5 0.85 0.93 0.025 12. BD ( 1) C 4 - C 16 /236. BD*( 1) C 4 - H 15 0.72 1.01 0.024 12. BD ( 1) C 4 - C 16 /239. BD*( 1) C 5 - C 11 1.44 0.99 0.034 13. BD ( 1) C 5 - C 6 / 56. RY*( 1) C 1 0.78 1.72 0.033 13. BD ( 1) C 5 - C 6 / 86. RY*( 1) C 4 0.78 1.72 0.033 13. BD ( 1) C 5 - C 6 /118. RY*( 3) C 7 0.74 1.63 0.031 13. BD ( 1) C 5 - C 6 /158. RY*( 3) C 11 0.74 1.63 0.031 13. BD ( 1) C 5 - C 6 /227. BD*( 1) C 1 - C 6 1.45 0.98 0.034 13. BD ( 1) C 5 - C 6 /228. BD*( 1) C 1 - H 22 0.90 1.07 0.028 13. BD ( 1) C 5 - C 6 /235. BD*( 1) C 4 - C 5 1.45 0.98 0.034 13. BD ( 1) C 5 - C 6 /236. BD*( 1) C 4 - H 15 0.90 1.07 0.028 13. BD ( 1) C 5 - C 6 /239. BD*( 1) C 5 - C 11 1.13 1.04 0.031 13. BD ( 1) C 5 - C 6 /240. BD*( 1) C 5 - C 13 1.39 1.05 0.034 13. BD ( 1) C 5 - C 6 /241. BD*( 1) C 6 - C 7 1.13 1.04 0.031 13. BD ( 1) C 5 - C 6 /242. BD*( 1) C 6 - C 9 1.39 1.05 0.034 13. BD ( 1) C 5 - C 6 /243. BD*( 1) C 7 - N 8 3.11 1.53 0.062 13. BD ( 1) C 5 - C 6 /244. BD*( 2) C 7 - N 8 1.10 0.75 0.026 13. BD ( 1) C 5 - C 6 /245. BD*( 3) C 7 - N 8 1.27 0.75 0.028 13. BD ( 1) C 5 - C 6 /246. BD*( 1) C 9 - N 10 3.25 1.54 0.064 13. BD ( 1) C 5 - C 6 /247. BD*( 2) C 9 - N 10 1.15 0.76 0.027 13. BD ( 1) C 5 - C 6 /248. BD*( 3) C 9 - N 10 1.04 0.76 0.025 13. BD ( 1) C 5 - C 6 /249. BD*( 1) C 11 - N 12 3.11 1.53 0.062 13. BD ( 1) C 5 - C 6 /250. BD*( 2) C 11 - N 12 1.10 0.75 0.026 13. BD ( 1) C 5 - C 6 /251. BD*( 3) C 11 - N 12 1.27 0.75 0.028 13. BD ( 1) C 5 - C 6 /252. BD*( 1) C 13 - N 14 3.25 1.54 0.064 13. BD ( 1) C 5 - C 6 /253. BD*( 2) C 13 - N 14 1.15 0.76 0.027 13. BD ( 1) C 5 - C 6 /254. BD*( 3) C 13 - N 14 1.04 0.76 0.025 14. BD ( 1) C 5 - C 11 / 88. RY*( 3) C 4 0.55 1.63 0.027 14. BD ( 1) C 5 - C 11 /106. RY*( 1) C 6 0.79 1.85 0.034 14. BD ( 1) C 5 - C 11 /166. RY*( 1) N 12 2.81 2.46 0.075 14. BD ( 1) C 5 - C 11 /179. RY*( 4) C 13 1.00 1.74 0.037 14. BD ( 1) C 5 - C 11 /235. BD*( 1) C 4 - C 5 1.31 1.04 0.033 14. BD ( 1) C 5 - C 11 /237. BD*( 1) C 4 - C 16 2.28 1.08 0.044 14. BD ( 1) C 5 - C 11 /238. BD*( 1) C 5 - C 6 1.00 0.99 0.028 14. BD ( 1) C 5 - C 11 /240. BD*( 1) C 5 - C 13 0.93 1.10 0.029 14. BD ( 1) C 5 - C 11 /241. BD*( 1) C 6 - C 7 1.98 1.09 0.042 14. BD ( 1) C 5 - C 11 /249. BD*( 1) C 11 - N 12 4.49 1.59 0.076 14. BD ( 1) C 5 - C 11 /252. BD*( 1) C 13 - N 14 3.24 1.59 0.064 14. BD ( 1) C 5 - C 11 /254. BD*( 3) C 13 - N 14 3.41 0.81 0.047 15. BD ( 1) C 5 - C 13 / 88. RY*( 3) C 4 0.68 1.63 0.030 15. BD ( 1) C 5 - C 13 /107. RY*( 2) C 6 0.99 2.04 0.040 15. BD ( 1) C 5 - C 13 /159. RY*( 4) C 11 0.94 1.82 0.037 15. BD ( 1) C 5 - C 13 /186. RY*( 1) N 14 2.78 2.47 0.074 15. BD ( 1) C 5 - C 13 /227. BD*( 1) C 1 - C 6 1.90 1.04 0.040 15. BD ( 1) C 5 - C 13 /233. BD*( 1) C 3 - C 4 1.68 1.13 0.039 15. BD ( 1) C 5 - C 13 /235. BD*( 1) C 4 - C 5 1.41 1.04 0.034 15. BD ( 1) C 5 - C 13 /238. BD*( 1) C 5 - C 6 0.88 1.00 0.027 15. BD ( 1) C 5 - C 13 /239. BD*( 1) C 5 - C 11 1.09 1.10 0.031 15. BD ( 1) C 5 - C 13 /249. BD*( 1) C 11 - N 12 3.49 1.59 0.067 15. BD ( 1) C 5 - C 13 /251. BD*( 3) C 11 - N 12 3.14 0.81 0.045 15. BD ( 1) C 5 - C 13 /252. BD*( 1) C 13 - N 14 4.58 1.59 0.077 16. BD ( 1) C 6 - C 7 / 58. RY*( 3) C 1 0.55 1.63 0.027 16. BD ( 1) C 6 - C 7 / 96. RY*( 1) C 5 0.79 1.85 0.034 16. BD ( 1) C 6 - C 7 /126. RY*( 1) N 8 2.81 2.46 0.075 16. BD ( 1) C 6 - C 7 /139. RY*( 4) C 9 1.00 1.74 0.037 16. BD ( 1) C 6 - C 7 /227. BD*( 1) C 1 - C 6 1.31 1.04 0.033 16. BD ( 1) C 6 - C 7 /229. BD*( 1) C 1 - C 23 2.28 1.08 0.044 16. BD ( 1) C 6 - C 7 /238. BD*( 1) C 5 - C 6 1.00 0.99 0.028 16. BD ( 1) C 6 - C 7 /239. BD*( 1) C 5 - C 11 1.98 1.09 0.042 16. BD ( 1) C 6 - C 7 /242. BD*( 1) C 6 - C 9 0.93 1.10 0.029 16. BD ( 1) C 6 - C 7 /243. BD*( 1) C 7 - N 8 4.49 1.59 0.076 16. BD ( 1) C 6 - C 7 /246. BD*( 1) C 9 - N 10 3.24 1.59 0.064 16. BD ( 1) C 6 - C 7 /248. BD*( 3) C 9 - N 10 3.41 0.81 0.047 17. BD ( 1) C 6 - C 9 / 58. RY*( 3) C 1 0.68 1.63 0.030 17. BD ( 1) C 6 - C 9 / 97. RY*( 2) C 5 0.99 2.04 0.040 17. BD ( 1) C 6 - C 9 /119. RY*( 4) C 7 0.94 1.82 0.037 17. BD ( 1) C 6 - C 9 /146. RY*( 1) N 10 2.78 2.47 0.074 17. BD ( 1) C 6 - C 9 /226. BD*( 1) C 1 - C 2 1.68 1.13 0.039 17. BD ( 1) C 6 - C 9 /227. BD*( 1) C 1 - C 6 1.41 1.04 0.034 17. BD ( 1) C 6 - C 9 /235. BD*( 1) C 4 - C 5 1.90 1.04 0.040 17. BD ( 1) C 6 - C 9 /238. BD*( 1) C 5 - C 6 0.88 1.00 0.027 17. BD ( 1) C 6 - C 9 /241. BD*( 1) C 6 - C 7 1.09 1.10 0.031 17. BD ( 1) C 6 - C 9 /243. BD*( 1) C 7 - N 8 3.49 1.59 0.067 17. BD ( 1) C 6 - C 9 /245. BD*( 3) C 7 - N 8 3.14 0.81 0.045 17. BD ( 1) C 6 - C 9 /246. BD*( 1) C 9 - N 10 4.58 1.59 0.077 18. BD ( 1) C 7 - N 8 /107. RY*( 2) C 6 1.10 2.39 0.046 18. BD ( 1) C 7 - N 8 /116. RY*( 1) C 7 1.32 1.71 0.043 18. BD ( 1) C 7 - N 8 /241. BD*( 1) C 6 - C 7 5.49 1.44 0.080 19. BD ( 2) C 7 - N 8 /227. BD*( 1) C 1 - C 6 2.03 0.67 0.033 19. BD ( 2) C 7 - N 8 /238. BD*( 1) C 5 - C 6 1.38 0.63 0.027 20. BD ( 3) C 7 - N 8 /238. BD*( 1) C 5 - C 6 1.61 0.63 0.029 20. BD ( 3) C 7 - N 8 /242. BD*( 1) C 6 - C 9 2.12 0.73 0.035 20. BD ( 3) C 7 - N 8 /248. BD*( 3) C 9 - N 10 1.07 0.44 0.019 20. BD ( 3) C 7 - N 8 /257. BD*( 1) C 16 - H 19 0.94 0.79 0.024 21. BD ( 1) C 9 - N 10 /106. RY*( 1) C 6 0.64 2.18 0.033 21. BD ( 1) C 9 - N 10 /107. RY*( 2) C 6 0.67 2.38 0.036 21. BD ( 1) C 9 - N 10 /136. RY*( 1) C 9 1.31 1.69 0.042 21. BD ( 1) C 9 - N 10 /242. BD*( 1) C 6 - C 9 5.58 1.44 0.081 22. BD ( 2) C 9 - N 10 /227. BD*( 1) C 1 - C 6 2.42 0.67 0.036 22. BD ( 2) C 9 - N 10 /238. BD*( 1) C 5 - C 6 1.63 0.62 0.029 23. BD ( 3) C 9 - N 10 /238. BD*( 1) C 5 - C 6 1.50 0.62 0.028 23. BD ( 3) C 9 - N 10 /241. BD*( 1) C 6 - C 7 2.29 0.73 0.037 23. BD ( 3) C 9 - N 10 /245. BD*( 3) C 7 - N 8 1.08 0.44 0.019 24. BD ( 1) C 11 - N 12 / 97. RY*( 2) C 5 1.10 2.39 0.046 24. BD ( 1) C 11 - N 12 /156. RY*( 1) C 11 1.32 1.71 0.043 24. BD ( 1) C 11 - N 12 /239. BD*( 1) C 5 - C 11 5.49 1.44 0.080 25. BD ( 2) C 11 - N 12 /235. BD*( 1) C 4 - C 5 2.03 0.67 0.033 25. BD ( 2) C 11 - N 12 /238. BD*( 1) C 5 - C 6 1.38 0.63 0.027 26. BD ( 3) C 11 - N 12 /238. BD*( 1) C 5 - C 6 1.61 0.63 0.029 26. BD ( 3) C 11 - N 12 /240. BD*( 1) C 5 - C 13 2.12 0.73 0.035 26. BD ( 3) C 11 - N 12 /254. BD*( 3) C 13 - N 14 1.07 0.44 0.019 26. BD ( 3) C 11 - N 12 /260. BD*( 1) C 23 - H 26 0.94 0.79 0.024 27. BD ( 1) C 13 - N 14 / 96. RY*( 1) C 5 0.64 2.18 0.033 27. BD ( 1) C 13 - N 14 / 97. RY*( 2) C 5 0.67 2.38 0.036 27. BD ( 1) C 13 - N 14 /176. RY*( 1) C 13 1.31 1.69 0.042 27. BD ( 1) C 13 - N 14 /240. BD*( 1) C 5 - C 13 5.58 1.44 0.081 28. BD ( 2) C 13 - N 14 /235. BD*( 1) C 4 - C 5 2.42 0.67 0.036 28. BD ( 2) C 13 - N 14 /238. BD*( 1) C 5 - C 6 1.63 0.62 0.029 29. BD ( 3) C 13 - N 14 /238. BD*( 1) C 5 - C 6 1.50 0.62 0.028 29. BD ( 3) C 13 - N 14 /239. BD*( 1) C 5 - C 11 2.29 0.73 0.037 29. BD ( 3) C 13 - N 14 /251. BD*( 3) C 11 - N 12 1.08 0.44 0.019 30. BD ( 1) C 16 - H 17 /233. BD*( 1) C 3 - C 4 2.58 0.89 0.043 31. BD ( 1) C 16 - H 18 /235. BD*( 1) C 4 - C 5 4.41 0.81 0.054 32. BD ( 1) C 16 - H 19 / 86. RY*( 1) C 4 0.62 1.54 0.028 32. BD ( 1) C 16 - H 19 /236. BD*( 1) C 4 - H 15 2.14 0.89 0.039 33. BD ( 1) C 23 - H 24 /226. BD*( 1) C 1 - C 2 2.58 0.89 0.043 34. BD ( 1) C 23 - H 25 /227. BD*( 1) C 1 - C 6 4.41 0.81 0.054 35. BD ( 1) C 23 - H 26 / 56. RY*( 1) C 1 0.62 1.54 0.028 35. BD ( 1) C 23 - H 26 /228. BD*( 1) C 1 - H 22 2.14 0.89 0.039 36. CR ( 1) C 1 /215. RY*( 3) C 23 0.85 11.17 0.087 36. CR ( 1) C 1 /230. BD*( 1) C 2 - C 3 0.60 10.75 0.072 37. CR ( 1) C 2 / 57. RY*( 2) C 1 1.11 10.84 0.098 37. CR ( 1) C 2 / 78. RY*( 3) C 3 2.52 10.80 0.147 37. CR ( 1) C 2 /230. BD*( 1) C 2 - C 3 1.10 10.72 0.097 37. CR ( 1) C 2 /233. BD*( 1) C 3 - C 4 1.16 10.46 0.099 37. CR ( 1) C 2 /234. BD*( 1) C 3 - H 20 0.71 10.50 0.077 38. CR ( 1) C 3 / 68. RY*( 3) C 2 2.52 10.80 0.147 38. CR ( 1) C 3 / 87. RY*( 2) C 4 1.11 10.84 0.098 38. CR ( 1) C 3 /226. BD*( 1) C 1 - C 2 1.16 10.46 0.099 38. CR ( 1) C 3 /230. BD*( 1) C 2 - C 3 1.10 10.72 0.097 38. CR ( 1) C 3 /232. BD*( 1) C 2 - H 21 0.71 10.50 0.077 39. CR ( 1) C 4 /199. RY*( 3) C 16 0.85 11.17 0.087 39. CR ( 1) C 4 /230. BD*( 1) C 2 - C 3 0.60 10.75 0.072 40. CR ( 1) C 5 / 87. RY*( 2) C 4 1.02 10.95 0.094 40. CR ( 1) C 5 /109. RY*( 4) C 6 0.79 11.39 0.084 40. CR ( 1) C 5 /156. RY*( 1) C 11 1.07 10.81 0.097 40. CR ( 1) C 5 /176. RY*( 1) C 13 1.08 10.80 0.097 40. CR ( 1) C 5 /249. BD*( 1) C 11 - N 12 3.16 11.03 0.167 40. CR ( 1) C 5 /252. BD*( 1) C 13 - N 14 3.13 11.04 0.166 41. CR ( 1) C 6 / 57. RY*( 2) C 1 1.02 10.95 0.094 41. CR ( 1) C 6 / 99. RY*( 4) C 5 0.79 11.39 0.084 41. CR ( 1) C 6 /116. RY*( 1) C 7 1.07 10.81 0.097 41. CR ( 1) C 6 /136. RY*( 1) C 9 1.08 10.80 0.097 41. CR ( 1) C 6 /243. BD*( 1) C 7 - N 8 3.16 11.03 0.167 41. CR ( 1) C 6 /246. BD*( 1) C 9 - N 10 3.13 11.04 0.166 42. CR ( 1) C 7 /106. RY*( 1) C 6 0.55 11.24 0.070 42. CR ( 1) C 7 /107. RY*( 2) C 6 0.85 11.44 0.088 42. CR ( 1) C 7 /126. RY*( 1) N 8 0.77 11.86 0.085 42. CR ( 1) C 7 /127. RY*( 2) N 8 0.88 11.41 0.089 42. CR ( 1) C 7 /243. BD*( 1) C 7 - N 8 0.65 10.98 0.076 43. CR ( 1) N 8 /116. RY*( 1) C 7 7.21 14.74 0.292 43. CR ( 1) N 8 /241. BD*( 1) C 6 - C 7 4.91 14.47 0.240 44. CR ( 1) C 9 /106. RY*( 1) C 6 1.03 11.24 0.096 44. CR ( 1) C 9 /146. RY*( 1) N 10 0.78 11.86 0.086 44. CR ( 1) C 9 /147. RY*( 2) N 10 0.87 11.39 0.089 44. CR ( 1) C 9 /246. BD*( 1) C 9 - N 10 0.63 10.98 0.074 45. CR ( 1) N 10 /136. RY*( 1) C 9 7.20 14.72 0.292 45. CR ( 1) N 10 /242. BD*( 1) C 6 - C 9 4.93 14.47 0.241 46. CR ( 1) C 11 / 96. RY*( 1) C 5 0.55 11.24 0.070 46. CR ( 1) C 11 / 97. RY*( 2) C 5 0.85 11.44 0.088 46. CR ( 1) C 11 /166. RY*( 1) N 12 0.77 11.86 0.085 46. CR ( 1) C 11 /167. RY*( 2) N 12 0.88 11.41 0.089 46. CR ( 1) C 11 /249. BD*( 1) C 11 - N 12 0.65 10.98 0.076 47. CR ( 1) N 12 /156. RY*( 1) C 11 7.21 14.74 0.292 47. CR ( 1) N 12 /239. BD*( 1) C 5 - C 11 4.91 14.47 0.240 48. CR ( 1) C 13 / 96. RY*( 1) C 5 1.03 11.24 0.096 48. CR ( 1) C 13 /186. RY*( 1) N 14 0.78 11.86 0.086 48. CR ( 1) C 13 /187. RY*( 2) N 14 0.87 11.39 0.089 48. CR ( 1) C 13 /252. BD*( 1) C 13 - N 14 0.63 10.98 0.074 49. CR ( 1) N 14 /176. RY*( 1) C 13 7.20 14.72 0.292 49. CR ( 1) N 14 /240. BD*( 1) C 5 - C 13 4.93 14.47 0.241 50. CR ( 1) C 16 / 88. RY*( 3) C 4 1.30 10.97 0.107 50. CR ( 1) C 16 /209. RY*( 1) H 19 0.54 10.82 0.069 51. CR ( 1) C 23 / 58. RY*( 3) C 1 1.30 10.97 0.107 51. CR ( 1) C 23 /225. RY*( 1) H 26 0.54 10.82 0.069 52. LP ( 1) N 8 /116. RY*( 1) C 7 17.32 1.17 0.128 52. LP ( 1) N 8 /241. BD*( 1) C 6 - C 7 13.20 0.90 0.097 53. LP ( 1) N 10 /136. RY*( 1) C 9 17.48 1.15 0.127 53. LP ( 1) N 10 /242. BD*( 1) C 6 - C 9 13.20 0.90 0.098 54. LP ( 1) N 12 /156. RY*( 1) C 11 17.32 1.17 0.128 54. LP ( 1) N 12 /239. BD*( 1) C 5 - C 11 13.20 0.90 0.097 55. LP ( 1) N 14 /176. RY*( 1) C 13 17.48 1.15 0.127 55. LP ( 1) N 14 /240. BD*( 1) C 5 - C 13 13.20 0.90 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C12H10N4) 1. BD ( 1) C 1 - C 2 1.97238 -0.66131 234(v),230(g),242(v),258(v) 78(v),229(g),213(v),76(v) 228(g),227(g),109(v),77(v) 2. BD ( 1) C 1 - C 6 1.94817 -0.67154 243(v),246(v),244(v),247(v) 241(g),238(g),240(v),242(g) 232(v),117(v),137(v),259(v) 96(v),214(v),226(g),229(g) 66(v) 3. BD ( 1) C 1 - H 22 1.95960 -0.52869 238(v),231(v),260(v),230(v) 213(v),226(g),107(v),244(r) 4. BD ( 1) C 1 - C 23 1.97245 -0.63507 231(v),241(v),226(g),230(v) 67(v),227(g),106(v),228(g) 5. BD ( 1) C 2 - C 3 1.98486 -0.77289 226(g),233(g),57(v),87(v) 232(g),234(g) 6. BD ( 2) C 2 - C 3 1.95712 -0.30366 229(v),237(v),228(v),236(v) 7. BD ( 1) C 2 - H 21 1.97564 -0.54324 233(v),227(v),230(g),76(v) 56(v) 8. BD ( 1) C 3 - C 4 1.97238 -0.66131 232(v),230(g),240(v),255(v) 68(v),237(g),197(v),66(v) 236(g),235(g),99(v),67(v) 9. BD ( 1) C 3 - H 20 1.97564 -0.54324 226(v),235(v),230(g),66(v) 86(v) 10. BD ( 1) C 4 - C 5 1.94817 -0.67154 249(v),252(v),250(v),253(v) 239(g),238(g),242(v),240(g) 234(v),157(v),177(v),256(v) 106(v),198(v),233(g),237(g) 76(v) 11. BD ( 1) C 4 - H 15 1.95960 -0.52869 238(v),231(v),257(v),230(v) 197(v),233(g),97(v),250(r) 12. BD ( 1) C 4 - C 16 1.97245 -0.63507 231(v),239(v),233(g),230(v) 77(v),235(g),96(v),236(g) 13. BD ( 1) C 5 - C 6 1.93876 -0.69202 246(v),252(v),243(v),249(v) 227(g),235(g),240(g),242(g) 245(v),251(v),247(v),253(v) 239(g),241(g),244(v),250(v) 248(v),254(v),228(v),236(v) 56(v),86(v),118(v),158(v) 14. BD ( 1) C 5 - C 11 1.96711 -0.74447 249(g),254(v),252(v),166(v) 237(v),241(v),235(g),238(g) 179(v),240(g),106(v),88(v) 15. BD ( 1) C 5 - C 13 1.96899 -0.74676 252(g),249(v),251(v),186(v) 227(v),233(v),235(g),239(g) 107(v),159(v),238(g),88(v) 16. BD ( 1) C 6 - C 7 1.96711 -0.74447 243(g),248(v),246(v),126(v) 229(v),239(v),227(g),238(g) 139(v),242(g),96(v),58(v) 17. BD ( 1) C 6 - C 9 1.96899 -0.74676 246(g),243(v),245(v),146(v) 235(v),226(v),227(g),241(g) 97(v),119(v),238(g),58(v) 18. BD ( 1) C 7 - N 8 1.99575 -1.08774 241(g),116(g),107(v) 19. BD ( 2) C 7 - N 8 1.98692 -0.37828 227(v),238(v) 20. BD ( 3) C 7 - N 8 1.97988 -0.37746 242(v),238(v),248(r),257(r) 21. BD ( 1) C 9 - N 10 1.99578 -1.08362 242(g),136(g),107(v),106(v) 22. BD ( 2) C 9 - N 10 1.98467 -0.37415 227(v),238(v) 23. BD ( 3) C 9 - N 10 1.98034 -0.37491 241(v),238(v),245(r) 24. BD ( 1) C 11 - N 12 1.99575 -1.08774 239(g),156(g),97(v) 25. BD ( 2) C 11 - N 12 1.98692 -0.37828 235(v),238(v) 26. BD ( 3) C 11 - N 12 1.97988 -0.37746 240(v),238(v),254(r),260(r) 27. BD ( 1) C 13 - N 14 1.99578 -1.08362 240(g),176(g),97(v),96(v) 28. BD ( 2) C 13 - N 14 1.98467 -0.37415 235(v),238(v) 29. BD ( 3) C 13 - N 14 1.98034 -0.37491 239(v),238(v),251(r) 30. BD ( 1) C 16 - H 17 1.98699 -0.51512 233(v) 31. BD ( 1) C 16 - H 18 1.98448 -0.51709 235(v) 32. BD ( 1) C 16 - H 19 1.99011 -0.51701 236(v),86(v) 33. BD ( 1) C 23 - H 24 1.98699 -0.51512 226(v) 34. BD ( 1) C 23 - H 25 1.98448 -0.51709 227(v) 35. BD ( 1) C 23 - H 26 1.99011 -0.51701 228(v),56(v) 36. CR ( 1) C 1 1.99912 -10.11963 215(v),230(v) 37. CR ( 1) C 2 1.99899 -10.08541 78(v),233(v),57(v),230(g) 234(v) 38. CR ( 1) C 3 1.99899 -10.08541 68(v),226(v),87(v),230(g) 232(v) 39. CR ( 1) C 4 1.99912 -10.11963 199(v),230(v) 40. CR ( 1) C 5 1.99877 -10.19220 249(v),252(v),176(v),156(v) 87(v),109(v) 41. CR ( 1) C 6 1.99877 -10.19220 243(v),246(v),136(v),116(v) 57(v),99(v) 42. CR ( 1) C 7 1.99935 -10.13991 127(v),107(v),126(v),243(g) 106(v) 43. CR ( 1) N 8 1.99962 -14.11483 116(v),241(v) 44. CR ( 1) C 9 1.99936 -10.13642 106(v),147(v),146(v),246(g) 45. CR ( 1) N 10 1.99963 -14.11276 136(v),242(v) 46. CR ( 1) C 11 1.99935 -10.13991 167(v),97(v),166(v),249(g) 96(v) 47. CR ( 1) N 12 1.99962 -14.11483 156(v),239(v) 48. CR ( 1) C 13 1.99936 -10.13642 96(v),187(v),186(v),252(g) 49. CR ( 1) N 14 1.99963 -14.11276 176(v),240(v) 50. CR ( 1) C 16 1.99939 -10.08639 88(v),209(v) 51. CR ( 1) C 23 1.99939 -10.08639 58(v),225(v) 52. LP ( 1) N 8 1.96378 -0.54986 116(v),241(v) 53. LP ( 1) N 10 1.96472 -0.54685 136(v),242(v) 54. LP ( 1) N 12 1.96378 -0.54986 156(v),239(v) 55. LP ( 1) N 14 1.96472 -0.54685 176(v),240(v) 56. RY*( 1) C 1 0.00463 1.02351 57. RY*( 2) C 1 0.00234 0.75283 58. RY*( 3) C 1 0.00204 0.88105 59. RY*( 4) C 1 0.00079 1.76758 60. RY*( 5) C 1 0.00050 1.89163 61. RY*( 6) C 1 0.00030 1.98831 62. RY*( 7) C 1 0.00023 2.17185 63. RY*( 8) C 1 0.00013 2.02116 64. RY*( 9) C 1 0.00002 2.06585 65. RY*( 10) C 1 0.00002 4.26306 66. RY*( 1) C 2 0.00439 1.17627 67. RY*( 2) C 2 0.00313 0.82984 68. RY*( 3) C 2 0.00268 0.71557 69. RY*( 4) C 2 0.00081 1.10652 70. RY*( 5) C 2 0.00013 2.28449 71. RY*( 6) C 2 0.00003 1.89831 72. RY*( 7) C 2 0.00002 2.21545 73. RY*( 8) C 2 0.00003 2.09583 74. RY*( 9) C 2 0.00001 1.85254 75. RY*( 10) C 2 0.00002 4.05404 76. RY*( 1) C 3 0.00439 1.17627 77. RY*( 2) C 3 0.00313 0.82984 78. RY*( 3) C 3 0.00268 0.71557 79. RY*( 4) C 3 0.00081 1.10652 80. RY*( 5) C 3 0.00013 2.28449 81. RY*( 6) C 3 0.00003 1.89831 82. RY*( 7) C 3 0.00002 2.21545 83. RY*( 8) C 3 0.00003 2.09583 84. RY*( 9) C 3 0.00001 1.85254 85. RY*( 10) C 3 0.00002 4.05404 86. RY*( 1) C 4 0.00463 1.02351 87. RY*( 2) C 4 0.00234 0.75283 88. RY*( 3) C 4 0.00204 0.88105 89. RY*( 4) C 4 0.00079 1.76758 90. RY*( 5) C 4 0.00050 1.89163 91. RY*( 6) C 4 0.00030 1.98831 92. RY*( 7) C 4 0.00023 2.17185 93. RY*( 8) C 4 0.00013 2.02116 94. RY*( 9) C 4 0.00002 2.06585 95. RY*( 10) C 4 0.00002 4.26306 96. RY*( 1) C 5 0.00450 1.10109 97. RY*( 2) C 5 0.00306 1.29760 98. RY*( 3) C 5 0.00139 1.69486 99. RY*( 4) C 5 0.00105 1.19633 100. RY*( 5) C 5 0.00061 1.95439 101. RY*( 6) C 5 0.00061 1.92556 102. RY*( 7) C 5 0.00045 1.92883 103. RY*( 8) C 5 0.00019 2.15264 104. RY*( 9) C 5 0.00017 2.25885 105. RY*( 10) C 5 0.00002 4.40579 106. RY*( 1) C 6 0.00450 1.10109 107. RY*( 2) C 6 0.00306 1.29760 108. RY*( 3) C 6 0.00139 1.69486 109. RY*( 4) C 6 0.00105 1.19633 110. RY*( 5) C 6 0.00061 1.95439 111. RY*( 6) C 6 0.00061 1.92556 112. RY*( 7) C 6 0.00045 1.92883 113. RY*( 8) C 6 0.00019 2.15264 114. RY*( 9) C 6 0.00017 2.25885 115. RY*( 10) C 6 0.00002 4.40579 116. RY*( 1) C 7 0.01978 0.62085 117. RY*( 2) C 7 0.00334 0.87876 118. RY*( 3) C 7 0.00264 0.94127 119. RY*( 4) C 7 0.00194 1.07578 120. RY*( 5) C 7 0.00015 2.47202 121. RY*( 6) C 7 0.00006 3.10817 122. RY*( 7) C 7 0.00003 2.08769 123. RY*( 8) C 7 0.00002 3.34985 124. RY*( 9) C 7 0.00002 2.01119 125. RY*( 10) C 7 0.00001 1.92622 126. RY*( 1) N 8 0.00266 1.71941 127. RY*( 2) N 8 0.00016 1.26781 128. RY*( 3) N 8 0.00005 0.88087 129. RY*( 4) N 8 0.00003 0.85317 130. RY*( 5) N 8 0.00000 3.97503 131. RY*( 6) N 8 0.00001 2.03763 132. RY*( 7) N 8 0.00000 1.78717 133. RY*( 8) N 8 0.00000 1.74225 134. RY*( 9) N 8 0.00000 1.90181 135. RY*( 10) N 8 0.00000 1.78988 136. RY*( 1) C 9 0.01998 0.60501 137. RY*( 2) C 9 0.00311 0.84866 138. RY*( 3) C 9 0.00234 1.09060 139. RY*( 4) C 9 0.00203 0.99206 140. RY*( 5) C 9 0.00012 3.14287 141. RY*( 6) C 9 0.00005 2.61951 142. RY*( 7) C 9 0.00002 2.95954 143. RY*( 8) C 9 0.00003 1.96246 144. RY*( 9) C 9 0.00002 2.23037 145. RY*( 10) C 9 0.00001 2.02505 146. RY*( 1) N 10 0.00262 1.72287 147. RY*( 2) N 10 0.00016 1.25824 148. RY*( 3) N 10 0.00003 0.81276 149. RY*( 4) N 10 0.00003 0.94311 150. RY*( 5) N 10 0.00000 3.97710 151. RY*( 6) N 10 0.00000 1.76995 152. RY*( 7) N 10 0.00000 1.80422 153. RY*( 8) N 10 0.00001 1.98603 154. RY*( 9) N 10 0.00000 1.74883 155. RY*( 10) N 10 0.00000 1.93654 156. RY*( 1) C 11 0.01978 0.62085 157. RY*( 2) C 11 0.00334 0.87876 158. RY*( 3) C 11 0.00264 0.94127 159. RY*( 4) C 11 0.00194 1.07578 160. RY*( 5) C 11 0.00015 2.47202 161. RY*( 6) C 11 0.00006 3.10817 162. RY*( 7) C 11 0.00003 2.08769 163. RY*( 8) C 11 0.00002 3.34985 164. RY*( 9) C 11 0.00002 2.01119 165. RY*( 10) C 11 0.00001 1.92622 166. RY*( 1) N 12 0.00266 1.71941 167. RY*( 2) N 12 0.00016 1.26781 168. RY*( 3) N 12 0.00005 0.88087 169. RY*( 4) N 12 0.00003 0.85317 170. RY*( 5) N 12 0.00000 3.97503 171. RY*( 6) N 12 0.00001 2.03763 172. RY*( 7) N 12 0.00000 1.78717 173. RY*( 8) N 12 0.00000 1.74225 174. RY*( 9) N 12 0.00000 1.90181 175. RY*( 10) N 12 0.00000 1.78988 176. RY*( 1) C 13 0.01998 0.60501 177. RY*( 2) C 13 0.00311 0.84866 178. RY*( 3) C 13 0.00234 1.09060 179. RY*( 4) C 13 0.00203 0.99206 180. RY*( 5) C 13 0.00012 3.14287 181. RY*( 6) C 13 0.00005 2.61951 182. RY*( 7) C 13 0.00002 2.95954 183. RY*( 8) C 13 0.00003 1.96246 184. RY*( 9) C 13 0.00002 2.23037 185. RY*( 10) C 13 0.00001 2.02505 186. RY*( 1) N 14 0.00262 1.72287 187. RY*( 2) N 14 0.00016 1.25824 188. RY*( 3) N 14 0.00003 0.81276 189. RY*( 4) N 14 0.00003 0.94311 190. RY*( 5) N 14 0.00000 3.97710 191. RY*( 6) N 14 0.00000 1.76995 192. RY*( 7) N 14 0.00000 1.80422 193. RY*( 8) N 14 0.00001 1.98603 194. RY*( 9) N 14 0.00000 1.74883 195. RY*( 10) N 14 0.00000 1.93654 196. RY*( 1) H 15 0.00156 0.63961 197. RY*( 1) C 16 0.00219 0.91540 198. RY*( 2) C 16 0.00181 0.86638 199. RY*( 3) C 16 0.00040 1.05458 200. RY*( 4) C 16 0.00022 0.98609 201. RY*( 5) C 16 0.00004 1.88532 202. RY*( 6) C 16 0.00001 2.01836 203. RY*( 7) C 16 0.00002 2.05091 204. RY*( 8) C 16 0.00002 1.94587 205. RY*( 9) C 16 0.00000 4.04147 206. RY*( 10) C 16 0.00001 1.89244 207. RY*( 1) H 17 0.00100 0.67977 208. RY*( 1) H 18 0.00066 0.63436 209. RY*( 1) H 19 0.00148 0.73713 210. RY*( 1) H 20 0.00090 0.56532 211. RY*( 1) H 21 0.00090 0.56532 212. RY*( 1) H 22 0.00156 0.63961 213. RY*( 1) C 23 0.00219 0.91540 214. RY*( 2) C 23 0.00181 0.86638 215. RY*( 3) C 23 0.00040 1.05458 216. RY*( 4) C 23 0.00022 0.98609 217. RY*( 5) C 23 0.00004 1.88532 218. RY*( 6) C 23 0.00001 2.01836 219. RY*( 7) C 23 0.00002 2.05091 220. RY*( 8) C 23 0.00002 1.94587 221. RY*( 9) C 23 0.00000 4.04147 222. RY*( 10) C 23 0.00001 1.89244 223. RY*( 1) H 24 0.00100 0.67977 224. RY*( 1) H 25 0.00066 0.63436 225. RY*( 1) H 26 0.00148 0.73713 226. BD*( 1) C 1 - C 2 0.02364 0.37918 227. BD*( 1) C 1 - C 6 0.03935 0.29096 228. BD*( 1) C 1 - H 22 0.01843 0.37757 229. BD*( 1) C 1 - C 23 0.01674 0.33249 230. BD*( 1) C 2 - C 3 0.01355 0.63341 231. BD*( 2) C 2 - C 3 0.05388 0.01994 232. BD*( 1) C 2 - H 21 0.01267 0.41760 233. BD*( 1) C 3 - C 4 0.02364 0.37918 234. BD*( 1) C 3 - H 20 0.01267 0.41760 235. BD*( 1) C 4 - C 5 0.03935 0.29096 236. BD*( 1) C 4 - H 15 0.01843 0.37757 237. BD*( 1) C 4 - C 16 0.01674 0.33249 238. BD*( 1) C 5 - C 6 0.05990 0.24860 239. BD*( 1) C 5 - C 11 0.03878 0.35051 240. BD*( 1) C 5 - C 13 0.03897 0.35752 241. BD*( 1) C 6 - C 7 0.03878 0.35051 242. BD*( 1) C 6 - C 9 0.03897 0.35752 243. BD*( 1) C 7 - N 8 0.01058 0.84184 244. BD*( 2) C 7 - N 8 0.02205 0.06252 245. BD*( 3) C 7 - N 8 0.02273 0.06064 246. BD*( 1) C 9 - N 10 0.01050 0.84483 247. BD*( 2) C 9 - N 10 0.02050 0.06468 248. BD*( 3) C 9 - N 10 0.02144 0.06728 249. BD*( 1) C 11 - N 12 0.01058 0.84184 250. BD*( 2) C 11 - N 12 0.02205 0.06252 251. BD*( 3) C 11 - N 12 0.02273 0.06064 252. BD*( 1) C 13 - N 14 0.01050 0.84483 253. BD*( 2) C 13 - N 14 0.02050 0.06468 254. BD*( 3) C 13 - N 14 0.02144 0.06728 255. BD*( 1) C 16 - H 17 0.00773 0.40979 256. BD*( 1) C 16 - H 18 0.00435 0.39834 257. BD*( 1) C 16 - H 19 0.00940 0.41573 258. BD*( 1) C 23 - H 24 0.00773 0.40979 259. BD*( 1) C 23 - H 25 0.00435 0.39834 260. BD*( 1) C 23 - H 26 0.00940 0.41573 ------------------------------- Total Lewis 109.02473 ( 99.1134%) Valence non-Lewis 0.76307 ( 0.6937%) Rydberg non-Lewis 0.21220 ( 0.1929%) ------------------------------- Total unit 1 110.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C12H10N4\AVANAARTSEN\12-Apr-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\C12H10N4\\0,1\C\C,1,1.509657095\C,2,1.339549097,1,124.8365474\C,3, 1.509657095,2,124.8365474,1,-1.16218055,0\C,4,1.55061702,3,111.7597794 ,2,14.02760627,0\C,1,1.55061702,2,111.7597794,3,14.02760627,0\C,6,1.49 6415619,1,107.0405685,2,82.70098291,0\N,7,1.1605647,6,178.4203693,1,-2 6.24930814,0\C,6,1.493944143,1,109.9958044,2,-163.888341,0\N,9,1.16056 5645,6,178.1838798,1,109.904355,0\C,5,1.496415619,4,107.0405685,3,82.7 0098291,0\N,11,1.1605647,5,178.4203693,4,-26.24930814,0\C,5,1.49394414 3,4,109.9958044,3,-163.888341,0\N,13,1.160565645,5,178.1838798,4,109.9 04355,0\H,4,1.117968904,3,107.1790118,2,131.7328639,0\C,4,1.54020239,3 ,108.5225494,2,-114.7978915,0\H,16,1.113613665,4,112.3329467,3,-176.16 02916,0\H,16,1.11489377,4,111.0142281,3,-57.43459656,0\H,16,1.11144297 2,4,112.2872762,3,61.82194981,0\H,3,1.104076476,2,118.4572214,1,179.56 96585,0\H,2,1.104076476,3,118.4572214,4,179.5696585,0\H,1,1.117968904, 2,107.1790118,3,131.7328639,0\C,1,1.54020239,2,108.5225494,3,-114.7978 915,0\H,23,1.113613665,1,112.3329467,2,-176.1602916,0\H,23,1.11489377, 1,111.0142281,2,-57.43459656,0\H,23,1.111442972,1,112.2872762,2,61.821 94981,0\\Version=ES64L-G16RevB.01\State=1-A\HF=-682.1739091\RMSD=4.931 e-09\Dipole=-1.4726409,0.0261467,2.1159712\Quadrupole=5.4905605,-8.494 1033,3.0035427,-0.8216301,3.3841401,-0.4589245\PG=C02 [X(C12H10N4)]\\@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 3 minutes 0.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 0.6 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 21:44:16 2019.