Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124521/Gau-3190.inp" -scrdir="/scratch/webmo-13362/124521/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3191. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------ Mesitylamine ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 C 6 B8 5 A7 4 D6 0 H 9 B9 6 A8 5 D7 0 H 9 B10 6 A9 5 D8 0 H 9 B11 6 A10 5 D9 0 H 5 B12 4 A11 3 D10 0 C 4 B13 3 A12 2 D11 0 H 14 B14 4 A13 3 D12 0 H 14 B15 4 A14 3 D13 0 H 14 B16 4 A15 3 D14 0 N 3 B17 2 A16 1 D15 0 H 18 B18 3 A17 2 D16 0 H 18 B19 3 A18 2 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.50681 B2 1.40562 B3 1.40562 B4 1.39229 B5 1.39308 B6 1.39308 B7 1.08599 B8 1.50898 B9 1.09216 B10 1.09216 B11 1.09519 B12 1.08599 B13 1.50681 B14 1.09698 B15 1.09502 B16 1.09021 B17 1.40454 B18 1.00935 B19 1.00935 B20 1.09502 B21 1.09698 B22 1.09021 A1 120.32576 A2 119.92318 A3 118.95199 A4 122.37257 A5 117.423 A6 119.20572 A7 121.28344 A8 111.39908 A9 111.39908 A10 111.47478 A11 118.42126 A12 120.32576 A13 112.02479 A14 111.675 A15 110.87302 A16 119.9897 A17 114.98654 A18 114.98654 A19 111.675 A20 112.02479 A21 110.87302 D1 178.78172 D2 0.64331 D3 -0.09038 D4 -0.44606 D5 -179.30662 D6 178.4109 D7 30.37738 D8 150.80983 D9 -89.4064 D10 -179.84492 D11 -178.78172 D12 -61.96892 D13 58.18266 D14 178.40712 D15 2.37055 D16 -26.34554 D17 -157.2457 D18 -58.18266 D19 61.96892 D20 -178.40712 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 1.506808 3 6 0 1.213289 0.000000 2.216529 4 6 0 1.203552 0.025902 3.621878 5 6 0 -0.019377 0.037566 4.287295 6 6 0 -1.236937 0.026346 3.610473 7 6 0 -1.196856 0.012226 2.218043 8 1 0 -2.129111 0.014710 1.661034 9 6 0 -2.548182 0.003648 4.356897 10 1 0 -2.467258 0.512067 5.320106 11 1 0 -3.340170 0.493281 3.786087 12 1 0 -2.877895 -1.021373 4.557068 13 1 0 -0.016843 0.060168 5.373043 14 6 0 2.498807 0.053777 4.391297 15 1 0 3.106018 -0.841074 4.207156 16 1 0 3.111428 0.920101 4.120650 17 1 0 2.312226 0.099992 5.464424 18 7 0 2.432979 0.050317 1.521865 19 1 0 2.405511 -0.323121 0.584541 20 1 0 3.228604 -0.305407 2.031009 21 1 0 0.536490 0.864686 -0.404437 22 1 0 0.477905 -0.897634 -0.411377 23 1 0 -1.018265 0.028316 -0.388438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506808 0.000000 3 C 2.526869 1.405622 0.000000 4 C 3.816701 2.433666 1.405622 0.000000 5 C 4.287504 2.780809 2.410177 1.392290 0.000000 6 C 3.816572 2.440515 2.819110 2.440515 1.393078 7 C 2.520383 1.392290 2.410177 2.780809 2.380946 8 H 2.700438 2.134740 3.388278 3.866740 3.368791 9 C 5.047356 3.823121 4.327801 3.823121 2.529991 10 H 5.886689 4.570647 4.841573 4.073718 2.698883 11 H 5.072920 4.073718 4.841573 4.570647 3.389182 12 H 5.485650 4.316198 4.822770 4.316198 3.060270 13 H 5.373407 3.866740 3.388278 2.134740 1.085986 14 C 5.052764 3.816701 2.526869 1.506808 2.520383 15 H 5.296689 4.200789 2.872703 2.171077 3.247541 16 H 5.244743 4.166502 2.841689 2.165262 3.257082 17 H 5.934334 4.584661 3.430231 2.151656 2.612642 18 N 2.870190 2.433546 1.404540 2.433546 3.696190 19 H 2.496513 2.596433 2.046750 3.285109 4.440785 20 H 3.826507 3.285109 2.046750 2.596433 3.969614 21 H 1.095022 2.165262 2.841689 4.166502 4.796401 22 H 1.096983 2.171077 2.872703 4.200789 4.816577 23 H 1.090206 2.151656 3.430231 4.584661 4.781250 6 7 8 9 10 6 C 0.000000 7 C 1.393078 0.000000 8 H 2.143927 1.085986 0.000000 9 C 1.508983 2.529991 2.728264 0.000000 10 H 2.161587 3.389182 3.708169 1.092158 0.000000 11 H 2.161587 2.698883 2.492298 1.092158 1.765090 12 H 2.164833 3.060270 3.165622 1.095192 1.761332 13 H 2.143927 3.368791 4.271154 2.728264 2.492298 14 C 3.816572 4.287504 5.373407 5.047356 5.072920 15 H 4.468747 4.816577 5.884019 5.718912 5.842179 16 H 4.468485 4.796401 5.859411 5.738196 5.720745 17 H 4.004886 4.781250 5.847951 4.985927 4.799386 18 N 4.222693 3.696190 4.564351 5.731628 6.217087 19 H 4.748243 3.969614 4.672875 6.235104 6.845947 20 H 4.748243 4.440785 5.380006 6.235104 6.627915 21 H 4.468485 3.257082 3.477651 5.738196 6.474352 22 H 4.468747 3.247541 3.453084 5.718912 6.596298 23 H 4.004886 2.612642 2.331202 4.985927 5.909406 11 12 13 14 15 11 H 0.000000 12 H 1.761332 0.000000 13 H 3.708169 3.165622 0.000000 14 C 5.886689 5.485650 2.700438 0.000000 15 H 6.596298 5.996845 3.453084 1.096983 0.000000 16 H 6.474352 6.311242 3.477651 1.095022 1.763307 17 H 5.909406 5.386846 2.331202 1.090206 1.759669 18 N 6.217087 6.210182 4.564351 2.870190 2.908324 19 H 6.627915 6.647022 5.380006 3.826507 3.725899 20 H 6.845947 6.647022 4.672875 2.496513 2.244455 21 H 5.720745 6.311242 5.859411 5.244743 5.547871 22 H 5.842179 5.996845 5.884019 5.296689 5.314228 23 H 4.799386 5.386846 5.847951 5.934334 6.235786 16 17 18 19 20 16 H 0.000000 17 H 1.765512 0.000000 18 N 2.823208 3.944721 0.000000 19 H 3.814183 4.899080 1.009350 0.000000 20 H 2.425325 3.576651 1.009350 1.664352 0.000000 21 H 5.206706 6.179120 2.823208 2.425325 3.814183 22 H 5.547871 6.235786 2.908324 2.244455 3.725899 23 H 6.179120 6.734486 3.944721 3.576651 4.899080 21 22 23 21 H 0.000000 22 H 1.763307 0.000000 23 H 1.765512 1.759669 0.000000 Stoichiometry C9H13N Framework group CS[SG(C3HN),X(C6H12)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024230 1.128885 2.526382 2 6 0 0.003897 0.383809 1.216833 3 6 0 -0.003017 1.087402 0.000000 4 6 0 0.003897 0.383809 -1.216833 5 6 0 0.003897 -1.008231 -1.190473 6 6 0 -0.000861 -1.731707 0.000000 7 6 0 0.003897 -1.008231 1.190473 8 1 0 0.011851 -1.543096 2.135577 9 6 0 -0.036508 -3.240269 0.000000 10 1 0 0.459044 -3.650577 -0.882545 11 1 0 0.459044 -3.650577 0.882545 12 1 0 -1.064858 -3.617022 0.000000 13 1 0 0.011851 -1.543096 -2.135577 14 6 0 0.024230 1.128885 -2.526382 15 1 0 -0.866720 1.755374 -2.657114 16 1 0 0.895470 1.787739 -2.603353 17 1 0 0.055550 0.435689 -3.367243 18 7 0 0.059346 2.490557 0.000000 19 1 0 -0.301469 2.933369 0.832176 20 1 0 -0.301469 2.933369 -0.832176 21 1 0 0.895470 1.787739 2.603353 22 1 0 -0.866720 1.755374 2.657114 23 1 0 0.055550 0.435689 3.367243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7392059 1.2579896 0.7405590 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 212 symmetry adapted cartesian basis functions of A' symmetry. There are 156 symmetry adapted cartesian basis functions of A" symmetry. There are 198 symmetry adapted basis functions of A' symmetry. There are 150 symmetry adapted basis functions of A" symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 514.9479635074 Hartrees. NAtoms= 23 NActive= 23 NUniq= 14 SFac= 2.70D+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= 348 RedAO= T EigKep= 1.19D-06 NBF= 198 150 NBsUse= 347 1.00D-06 EigRej= 8.78D-07 NBFU= 197 150 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -405.678986474 A.U. after 14 cycles NFock= 14 Conv=0.51D-09 -V/T= 2.0046 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.31808 -10.20100 -10.16972 -10.16970 -10.16759 Alpha occ. eigenvalues -- -10.16758 -10.16341 -10.15841 -10.15729 -10.15725 Alpha occ. eigenvalues -- -0.92097 -0.84172 -0.78188 -0.76456 -0.70166 Alpha occ. eigenvalues -- -0.67804 -0.66858 -0.58340 -0.56789 -0.51920 Alpha occ. eigenvalues -- -0.51126 -0.44818 -0.43996 -0.43198 -0.41740 Alpha occ. eigenvalues -- -0.41644 -0.40882 -0.40280 -0.40257 -0.38786 Alpha occ. eigenvalues -- -0.36644 -0.35291 -0.33959 -0.33144 -0.30267 Alpha occ. eigenvalues -- -0.23617 -0.19968 Alpha virt. eigenvalues -- -0.00553 -0.00282 0.00846 0.01379 0.01396 Alpha virt. eigenvalues -- 0.03280 0.03456 0.04250 0.04987 0.06080 Alpha virt. eigenvalues -- 0.06096 0.06337 0.06566 0.07916 0.07978 Alpha virt. eigenvalues -- 0.09410 0.09441 0.10196 0.10600 0.11594 Alpha virt. eigenvalues -- 0.12360 0.12981 0.14186 0.14225 0.14730 Alpha virt. eigenvalues -- 0.15198 0.15913 0.16669 0.16690 0.17429 Alpha virt. eigenvalues -- 0.17464 0.18422 0.18652 0.19568 0.19626 Alpha virt. eigenvalues -- 0.20433 0.20872 0.21741 0.21882 0.22555 Alpha virt. eigenvalues -- 0.22821 0.23002 0.23561 0.24324 0.24597 Alpha virt. eigenvalues -- 0.24832 0.25336 0.25909 0.26975 0.28030 Alpha virt. eigenvalues -- 0.28088 0.28681 0.29106 0.30079 0.30228 Alpha virt. eigenvalues -- 0.31543 0.32014 0.33188 0.34071 0.37114 Alpha virt. eigenvalues -- 0.37881 0.38479 0.39166 0.41656 0.42433 Alpha virt. eigenvalues -- 0.44925 0.45587 0.45784 0.49190 0.49271 Alpha virt. eigenvalues -- 0.50888 0.52750 0.53147 0.53543 0.53954 Alpha virt. eigenvalues -- 0.54932 0.55945 0.56350 0.56822 0.58135 Alpha virt. eigenvalues -- 0.58454 0.59059 0.60038 0.60933 0.61610 Alpha virt. eigenvalues -- 0.62648 0.63371 0.63866 0.64270 0.64716 Alpha virt. eigenvalues -- 0.66395 0.66820 0.67044 0.67296 0.68020 Alpha virt. eigenvalues -- 0.69447 0.70682 0.72164 0.72965 0.73911 Alpha virt. eigenvalues -- 0.74468 0.74602 0.74823 0.75189 0.79323 Alpha virt. eigenvalues -- 0.79587 0.81904 0.82869 0.83007 0.84917 Alpha virt. eigenvalues -- 0.85602 0.85827 0.87283 0.87692 0.88387 Alpha virt. eigenvalues -- 0.89762 0.90754 0.94723 0.95274 0.96248 Alpha virt. eigenvalues -- 0.98023 0.98787 0.99738 1.02350 1.02819 Alpha virt. eigenvalues -- 1.04461 1.09391 1.09692 1.10710 1.12119 Alpha virt. eigenvalues -- 1.14593 1.15315 1.15967 1.16967 1.20069 Alpha virt. eigenvalues -- 1.22129 1.22240 1.23327 1.23919 1.26537 Alpha virt. eigenvalues -- 1.27626 1.30598 1.32511 1.33666 1.34200 Alpha virt. eigenvalues -- 1.35743 1.36621 1.37173 1.40034 1.41516 Alpha virt. eigenvalues -- 1.41614 1.42631 1.44950 1.45898 1.47592 Alpha virt. eigenvalues -- 1.48501 1.50793 1.55684 1.58122 1.60546 Alpha virt. eigenvalues -- 1.61607 1.63755 1.68322 1.71775 1.72019 Alpha virt. eigenvalues -- 1.76635 1.77332 1.79284 1.81004 1.83212 Alpha virt. eigenvalues -- 1.83224 1.85739 1.88035 1.88754 1.93241 Alpha virt. eigenvalues -- 1.94676 1.94721 1.96850 1.98413 2.00534 Alpha virt. eigenvalues -- 2.01524 2.06188 2.09205 2.18063 2.19085 Alpha virt. eigenvalues -- 2.20326 2.22809 2.25019 2.25265 2.29628 Alpha virt. eigenvalues -- 2.32314 2.32729 2.34465 2.35477 2.36474 Alpha virt. eigenvalues -- 2.36761 2.37449 2.37591 2.40241 2.44281 Alpha virt. eigenvalues -- 2.44877 2.46839 2.57878 2.61078 2.61443 Alpha virt. eigenvalues -- 2.62250 2.65008 2.65449 2.68813 2.70700 Alpha virt. eigenvalues -- 2.70757 2.74155 2.75990 2.76500 2.78535 Alpha virt. eigenvalues -- 2.81133 2.82248 2.85075 2.90357 2.92204 Alpha virt. eigenvalues -- 2.92906 2.95047 2.95153 2.98029 3.03704 Alpha virt. eigenvalues -- 3.10332 3.10612 3.14374 3.16643 3.17797 Alpha virt. eigenvalues -- 3.19637 3.19852 3.21623 3.24863 3.24918 Alpha virt. eigenvalues -- 3.27319 3.28175 3.29925 3.31682 3.34380 Alpha virt. eigenvalues -- 3.36412 3.38797 3.40668 3.41498 3.44516 Alpha virt. eigenvalues -- 3.44717 3.48977 3.49361 3.50421 3.51039 Alpha virt. eigenvalues -- 3.52767 3.52836 3.54597 3.56125 3.62079 Alpha virt. eigenvalues -- 3.62263 3.64685 3.66378 3.67914 3.68586 Alpha virt. eigenvalues -- 3.70111 3.72923 3.74760 3.76001 3.76789 Alpha virt. eigenvalues -- 3.81319 3.82196 3.84687 3.88232 3.90837 Alpha virt. eigenvalues -- 3.94029 3.97775 3.98796 4.01224 4.06091 Alpha virt. eigenvalues -- 4.11919 4.12612 4.17289 4.18582 4.21103 Alpha virt. eigenvalues -- 4.21647 4.21767 4.22556 4.29130 4.32005 Alpha virt. eigenvalues -- 4.36735 4.37794 4.45325 4.64538 4.71117 Alpha virt. eigenvalues -- 4.87027 4.89527 4.92597 5.02479 5.06861 Alpha virt. eigenvalues -- 5.11754 5.13222 5.32912 5.39827 5.40481 Alpha virt. eigenvalues -- 23.66098 23.93934 23.95825 24.02009 24.15936 Alpha virt. eigenvalues -- 24.17776 24.20517 24.20886 24.32227 35.74536 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31808 -10.20100 -10.16972 -10.16970 -10.16759 1 1 C 1S -0.00001 -0.00013 0.02599 0.02647 0.39721 2 2S 0.00006 -0.00002 0.02128 0.02164 0.32661 3 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00002 4 2PY -0.00007 0.00022 -0.00017 -0.00001 0.00005 5 2PZ -0.00004 -0.00022 -0.00006 -0.00019 0.00005 6 3S -0.00078 -0.00107 0.00171 0.00226 0.01568 7 3PX 0.00001 0.00005 0.00000 -0.00003 -0.00001 8 3PY 0.00066 -0.00080 0.00025 -0.00089 -0.00059 9 3PZ 0.00062 0.00166 -0.00082 -0.00065 -0.00128 10 4S 0.00919 0.00689 0.00516 0.00461 -0.00244 11 4PX 0.00007 0.00017 0.00019 0.00009 0.00003 12 4PY -0.00094 -0.00470 0.00058 -0.00056 0.00051 13 4PZ -0.00326 -0.00014 -0.00141 -0.00093 0.00040 14 5S -0.00660 0.04699 0.03161 0.04254 -0.02653 15 5PX -0.00019 -0.00002 -0.00018 0.00013 0.00015 16 5PY 0.00066 -0.00528 -0.00161 -0.00651 0.00244 17 5PZ 0.00138 -0.00786 -0.00471 -0.00585 0.00485 18 6D 0 -0.00008 -0.00009 0.00009 0.00002 0.00009 19 6D+1 0.00001 0.00000 0.00001 0.00000 0.00000 20 6D-1 -0.00007 -0.00012 0.00007 0.00012 0.00009 21 6D+2 0.00001 0.00012 -0.00005 -0.00003 -0.00006 22 6D-2 0.00000 0.00000 -0.00001 0.00001 0.00000 23 7D 0 -0.00004 -0.00090 0.00008 -0.00048 -0.00073 24 7D+1 -0.00002 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0.20965 59 2PZ 0.25103 60 3S 0.77604 61 3PX 0.44221 62 3PY 0.48104 63 3PZ 0.55394 64 4S 0.37354 65 4PX 0.29770 66 4PY -0.04514 67 4PZ 0.09326 68 5S 0.46798 69 5PX 0.06036 70 5PY 0.02148 71 5PZ -0.21740 72 6D 0 0.00586 73 6D+1 0.00171 74 6D-1 0.00646 75 6D+2 0.00393 76 6D-2 0.00398 77 7D 0 0.04307 78 7D+1 0.02919 79 7D-1 0.04197 80 7D+2 0.02159 81 7D-2 0.04275 82 4 C 1S 1.10327 83 2S 0.88505 84 2PX 0.18427 85 2PY 0.24021 86 2PZ 0.22530 87 3S 0.76775 88 3PX 0.44647 89 3PY 0.53299 90 3PZ 0.51819 91 4S 0.32982 92 4PX 0.31060 93 4PY 0.12935 94 4PZ 0.12777 95 5S -0.22350 96 5PX -0.03830 97 5PY 0.09499 98 5PZ -0.12667 99 6D 0 0.00463 100 6D+1 0.00154 101 6D-1 0.00592 102 6D+2 0.00287 103 6D-2 0.00183 104 7D 0 0.02677 105 7D+1 0.02270 106 7D-1 0.03580 107 7D+2 0.00731 108 7D-2 0.03157 109 5 C 1S 1.10327 110 2S 0.88499 111 2PX 0.17874 112 2PY 0.23975 113 2PZ 0.23591 114 3S 0.77844 115 3PX 0.43002 116 3PY 0.52712 117 3PZ 0.51126 118 4S 0.42751 119 4PX 0.36973 120 4PY 0.17510 121 4PZ 0.21223 122 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6D+2 0.00289 184 6D-2 0.00182 185 7D 0 0.01440 186 7D+1 0.01004 187 7D-1 0.03499 188 7D+2 0.01009 189 7D-2 0.02550 190 8 H 1S 0.28121 191 2S 0.52600 192 3S 0.09782 193 4PX 0.00632 194 4PY 0.00691 195 4PZ 0.01408 196 9 C 1S 1.10317 197 2S 0.88520 198 2PX 0.22279 199 2PY 0.21257 200 2PZ 0.22510 201 3S 0.74613 202 3PX 0.49128 203 3PY 0.49402 204 3PZ 0.49090 205 4S 0.44556 206 4PX 0.32414 207 4PY 0.25544 208 4PZ 0.32884 209 5S 0.14188 210 5PX 0.02136 211 5PY -0.01735 212 5PZ 0.02166 213 6D 0 0.00265 214 6D+1 0.00209 215 6D-1 0.00211 216 6D+2 0.00330 217 6D-2 0.00222 218 7D 0 0.00304 219 7D+1 0.00108 220 7D-1 0.01134 221 7D+2 0.00842 222 7D-2 0.02255 223 10 H 1S 0.27985 224 2S 0.49770 225 3S 0.08068 226 4PX 0.00712 227 4PY 0.00635 228 4PZ 0.01129 229 11 H 1S 0.27985 230 2S 0.49770 231 3S 0.08068 232 4PX 0.00712 233 4PY 0.00635 234 4PZ 0.01129 235 12 H 1S 0.27813 236 2S 0.49912 237 3S 0.06566 238 4PX 0.01352 239 4PY 0.00567 240 4PZ 0.00505 241 13 H 1S 0.28121 242 2S 0.52600 243 3S 0.09782 244 4PX 0.00632 245 4PY 0.00691 246 4PZ 0.01408 247 14 C 1S 1.10316 248 2S 0.88520 249 2PX 0.22104 250 2PY 0.22375 251 2PZ 0.21634 252 3S 0.74425 253 3PX 0.49013 254 3PY 0.49366 255 3PZ 0.49239 256 4S 0.45993 257 4PX 0.31972 258 4PY 0.33602 259 4PZ 0.27752 260 5S 0.11691 261 5PX 0.02180 262 5PY 0.00609 263 5PZ -0.01820 264 6D 0 0.00322 265 6D+1 0.00071 266 6D-1 0.00370 267 6D+2 0.00083 268 6D-2 0.00393 269 7D 0 0.01066 270 7D+1 0.01431 271 7D-1 0.00866 272 7D+2 0.00282 273 7D-2 0.00960 274 15 H 1S 0.27808 275 2S 0.49971 276 3S 0.07593 277 4PX 0.01143 278 4PY 0.00802 279 4PZ 0.00478 280 16 H 1S 0.27801 281 2S 0.49124 282 3S 0.06040 283 4PX 0.01123 284 4PY 0.00851 285 4PZ 0.00454 286 17 H 1S 0.28021 287 2S 0.49769 288 3S 0.07728 289 4PX 0.00525 290 4PY 0.00853 291 4PZ 0.01155 292 18 N 1S 1.09449 293 2S 0.89624 294 2PX 0.31783 295 2PY 0.24509 296 2PZ 0.25048 297 3S 0.84991 298 3PX 0.67455 299 3PY 0.56248 300 3PZ 0.55062 301 4S 0.68835 302 4PX 0.60089 303 4PY 0.35433 304 4PZ 0.30763 305 5S -0.01334 306 5PX 0.09559 307 5PY 0.00574 308 5PZ -0.00033 309 6D 0 0.00110 310 6D+1 0.00119 311 6D-1 0.00139 312 6D+2 0.00109 313 6D-2 0.00079 314 7D 0 0.00238 315 7D+1 0.00384 316 7D-1 0.00935 317 7D+2 0.00585 318 7D-2 0.01265 319 19 H 1S 0.27760 320 2S 0.43161 321 3S 0.02866 322 4PX 0.01603 323 4PY 0.01125 324 4PZ 0.01876 325 20 H 1S 0.27760 326 2S 0.43161 327 3S 0.02866 328 4PX 0.01603 329 4PY 0.01125 330 4PZ 0.01876 331 21 H 1S 0.27801 332 2S 0.49124 333 3S 0.06040 334 4PX 0.01123 335 4PY 0.00851 336 4PZ 0.00454 337 22 H 1S 0.27808 338 2S 0.49971 339 3S 0.07593 340 4PX 0.01143 341 4PY 0.00802 342 4PZ 0.00478 343 23 H 1S 0.28021 344 2S 0.49769 345 3S 0.07728 346 4PX 0.00525 347 4PY 0.00853 348 4PZ 0.01155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.596641 0.058909 -0.435945 -0.086215 0.065312 -0.023363 2 C 0.058909 6.253153 -0.696291 -0.383999 0.711706 -0.297023 3 C -0.435945 -0.696291 12.319018 -0.696291 -2.286948 0.634958 4 C -0.086215 -0.383999 -0.696291 6.253153 0.172251 -0.297023 5 C 0.065312 0.711706 -2.286948 0.172251 8.704545 0.150642 6 C -0.023363 -0.297023 0.634958 -0.297023 0.150642 5.884385 7 C 0.087531 0.172251 -2.286948 0.711706 -1.457070 0.150642 8 H 0.005510 -0.021144 0.034235 -0.014602 0.059354 0.008672 9 C -0.032439 0.049496 0.232549 0.049496 -0.154277 -0.312539 10 H -0.000240 -0.004074 0.005967 0.019180 -0.007305 -0.108878 11 H -0.000282 0.019180 0.005967 -0.004074 0.005888 -0.108878 12 H 0.000275 -0.002792 -0.000333 -0.002792 -0.018040 0.034981 13 H -0.001930 -0.014602 0.034235 -0.021144 0.252325 0.008672 14 C -0.033260 -0.086215 -0.435945 0.058909 0.087531 -0.023363 15 H 0.001188 0.007767 0.018488 -0.065280 0.005864 -0.011273 16 H -0.001417 -0.008482 -0.155007 0.034085 0.045621 0.004311 17 H 0.000119 0.000386 0.059528 -0.087223 -0.067469 0.028495 18 N 0.014623 0.029713 -0.205056 0.029713 0.078257 -0.042586 19 H -0.034541 -0.031812 0.033681 0.010782 -0.020501 0.001969 20 H 0.015370 0.010782 0.033681 -0.031812 0.010225 0.001969 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0.065312 -0.001930 -0.032439 -0.000282 -0.000240 0.000275 15 H -0.003087 -0.000002 0.000777 0.000006 0.000000 -0.000005 16 H 0.009302 -0.000004 -0.000450 -0.000005 -0.000001 0.000001 17 H 0.006796 -0.000001 -0.000658 -0.000015 0.000002 0.000002 18 N 0.078257 -0.001001 0.003763 0.000005 0.000005 -0.000083 19 H 0.010225 -0.000064 0.000495 0.000000 0.000001 -0.000001 20 H -0.020501 0.000037 0.000495 0.000001 0.000000 -0.000001 21 H 0.045621 0.000217 -0.000450 -0.000001 -0.000005 0.000001 22 H 0.005864 0.000237 0.000777 0.000000 0.000006 -0.000005 23 H -0.067469 0.005955 -0.000658 0.000002 -0.000015 0.000002 13 14 15 16 17 18 1 C -0.001930 -0.033260 0.001188 -0.001417 0.000119 0.014623 2 C -0.014602 -0.086215 0.007767 -0.008482 0.000386 0.029713 3 C 0.034235 -0.435945 0.018488 -0.155007 0.059528 -0.205056 4 C -0.021144 0.058909 -0.065280 0.034085 -0.087223 0.029713 5 C 0.252325 0.087531 0.005864 0.045621 -0.067469 0.078257 6 C 0.008672 -0.023363 -0.011273 0.004311 0.028495 -0.042586 7 C 0.059354 0.065312 -0.003087 0.009302 0.006796 0.078257 8 H -0.000586 -0.001930 -0.000002 -0.000004 -0.000001 -0.001001 9 C -0.005024 -0.032439 0.000777 -0.000450 -0.000658 0.003763 10 H 0.003813 -0.000282 0.000006 -0.000005 -0.000015 0.000005 11 H -0.000126 -0.000240 0.000000 -0.000001 0.000002 0.000005 12 H 0.000733 0.000275 -0.000005 0.000001 0.000002 -0.000083 13 H 0.605722 0.005510 0.000237 0.000217 0.005955 -0.001001 14 C 0.005510 5.596641 0.394806 0.427824 0.429691 0.014623 15 H 0.000237 0.394806 0.597865 -0.047564 -0.023802 -0.005704 16 H 0.000217 0.427824 -0.047564 0.557793 -0.021003 0.013980 17 H 0.005955 0.429691 -0.023802 -0.021003 0.550659 -0.000896 18 N -0.001001 0.014623 -0.005704 0.013980 -0.000896 6.784016 19 H 0.000037 0.015370 0.000191 0.000017 -0.000017 0.361082 20 H -0.000064 -0.034541 0.007471 -0.005285 -0.000035 0.361082 21 H -0.000004 -0.001417 0.000000 -0.000014 0.000002 0.013980 22 H -0.000002 0.001188 -0.000003 0.000000 -0.000002 -0.005704 23 H -0.000001 0.000119 -0.000002 0.000002 0.000000 -0.000896 19 20 21 22 23 1 C -0.034541 0.015370 0.427824 0.394806 0.429691 2 C -0.031812 0.010782 0.034085 -0.065280 -0.087223 3 C 0.033681 0.033681 -0.155007 0.018488 0.059528 4 C 0.010782 -0.031812 -0.008482 0.007767 0.000386 5 C -0.020501 0.010225 0.009302 -0.003087 0.006796 6 C 0.001969 0.001969 0.004311 -0.011273 0.028495 7 C 0.010225 -0.020501 0.045621 0.005864 -0.067469 8 H -0.000064 0.000037 0.000217 0.000237 0.005955 9 C 0.000495 0.000495 -0.000450 0.000777 -0.000658 10 H 0.000000 0.000001 -0.000001 0.000000 0.000002 11 H 0.000001 0.000000 -0.000005 0.000006 -0.000015 12 H -0.000001 -0.000001 0.000001 -0.000005 0.000002 13 H 0.000037 -0.000064 -0.000004 -0.000002 -0.000001 14 C 0.015370 -0.034541 -0.001417 0.001188 0.000119 15 H 0.000191 0.007471 0.000000 -0.000003 -0.000002 16 H 0.000017 -0.005285 -0.000014 0.000000 0.000002 17 H -0.000017 -0.000035 0.000002 -0.000002 0.000000 18 N 0.361082 0.361082 0.013980 -0.005704 -0.000896 19 H 0.469663 -0.034830 -0.005285 0.007471 -0.000035 20 H -0.034830 0.469663 0.000017 0.000191 -0.000017 21 H -0.005285 0.000017 0.557793 -0.047564 -0.021003 22 H 0.007471 0.000191 -0.047564 0.597865 -0.023802 23 H -0.000035 -0.000017 -0.021003 -0.023802 0.550659 Mulliken charges: 1 1 C -0.448170 2 C 0.351509 3 C -0.136550 4 C 0.351509 5 C -0.350920 6 C 0.293696 7 C -0.350920 8 H 0.067674 9 C -0.451487 10 H 0.117014 11 H 0.117014 12 H 0.132845 13 H 0.067674 14 C -0.448170 15 H 0.122062 16 H 0.146078 17 H 0.119485 18 N -0.520173 19 H 0.216102 20 H 0.216102 21 H 0.146078 22 H 0.122062 23 H 0.119485 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.060544 2 C 0.351509 3 C -0.136550 4 C 0.351509 5 C -0.283246 6 C 0.293696 7 C -0.283246 9 C -0.084614 14 C -0.060544 18 N -0.087970 Electronic spatial extent (au): = 1612.1147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9151 Y= 1.0892 Z= 0.0000 Tot= 1.4226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8532 YY= -56.4721 ZZ= -57.1285 XY= -3.1857 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0353 YY= 3.3458 ZZ= 2.6895 XY= -3.1857 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1602 YYY= 17.9238 ZZZ= 0.0000 XYY= -10.3085 XXY= 2.1179 XXZ= 0.0000 XZZ= 0.6224 YZZ= 3.8258 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.4202 YYYY= -1177.8350 ZZZZ= -918.2638 XXXY= -2.5186 XXXZ= 0.0000 YYYX= -36.9733 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -225.8469 XXZZ= -176.5374 YYZZ= -340.2333 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.7379 N-N= 5.149479635074D+02 E-N=-1.971222935026D+03 KE= 4.038251582322D+02 Symmetry A' KE= 2.793092710648D+02 Symmetry A" KE= 1.245158871674D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.318083 22.048736 2 O -10.201001 15.953761 3 O -10.169723 15.951688 4 O -10.169704 15.953180 5 O -10.167589 15.953897 6 O -10.167584 15.954325 7 O -10.163409 15.952727 8 O -10.158409 15.953990 9 O -10.157289 15.950901 10 O -10.157250 15.952463 11 O -0.920975 1.775702 12 O -0.841721 1.562002 13 O -0.781876 1.464305 14 O -0.764561 1.534207 15 O -0.701665 1.352014 16 O -0.678039 1.502931 17 O -0.668584 1.580732 18 O -0.583398 1.411318 19 O -0.567888 1.551389 20 O -0.519198 1.309294 21 O -0.511262 1.307213 22 O -0.448179 1.387204 23 O -0.439959 1.328238 24 O -0.431982 1.013539 25 O -0.417404 1.317992 26 O -0.416440 0.959947 27 O -0.408824 1.000740 28 O -0.402796 1.242915 29 O -0.402567 1.137370 30 O -0.387860 1.177544 31 O -0.366443 1.275657 32 O -0.352907 1.230500 33 O -0.339589 1.515650 34 O -0.331439 1.510173 35 O -0.302674 1.277447 36 O -0.236168 1.159742 37 O -0.199676 1.401147 38 V -0.005527 0.395151 39 V -0.002821 1.191149 40 V 0.008461 1.214641 41 V 0.013789 0.353664 42 V 0.013962 0.325501 43 V 0.032804 0.298346 44 V 0.034560 0.273974 45 V 0.042499 0.325863 46 V 0.049870 0.282249 47 V 0.060800 0.330418 48 V 0.060964 0.365412 49 V 0.063368 0.319387 50 V 0.065660 0.309305 51 V 0.079163 0.272152 52 V 0.079781 0.272901 53 V 0.094101 0.403560 54 V 0.094414 0.380286 55 V 0.101955 0.455742 56 V 0.105996 0.373043 57 V 0.115941 0.419453 58 V 0.123597 0.352246 59 V 0.129809 0.409545 60 V 0.141859 0.536970 61 V 0.142255 0.453875 62 V 0.147305 0.532420 63 V 0.151978 1.021879 64 V 0.159129 0.574040 65 V 0.166694 0.536285 66 V 0.166895 0.701927 67 V 0.174286 0.399480 68 V 0.174642 0.661017 69 V 0.184215 0.576210 70 V 0.186517 0.602934 71 V 0.195685 0.724162 72 V 0.196255 0.600188 73 V 0.204333 0.782975 74 V 0.208716 0.670861 75 V 0.217413 0.807913 76 V 0.218825 0.688981 77 V 0.225549 0.642331 78 V 0.228214 0.849255 79 V 0.230021 0.791927 80 V 0.235609 0.560330 81 V 0.243239 0.853762 82 V 0.245968 0.683578 83 V 0.248315 0.751132 84 V 0.253362 0.717125 85 V 0.259088 0.911731 86 V 0.269745 0.895536 87 V 0.280297 1.047445 88 V 0.280881 0.963101 89 V 0.286811 0.677408 90 V 0.291064 1.074302 91 V 0.300786 0.806902 92 V 0.302282 0.824482 93 V 0.315435 1.180049 94 V 0.320144 1.201290 95 V 0.331881 1.319619 96 V 0.340707 1.394534 97 V 0.371142 1.571621 98 V 0.378809 1.303839 99 V 0.384790 1.221641 100 V 0.391659 1.416821 101 V 0.416564 1.019223 102 V 0.424329 0.863197 103 V 0.449254 1.276756 104 V 0.455867 1.001263 105 V 0.457841 1.026914 106 V 0.491901 1.161818 107 V 0.492708 1.178994 108 V 0.508883 1.652186 109 V 0.527504 1.171919 110 V 0.531472 1.709063 111 V 0.535431 1.580311 112 V 0.539539 1.266140 113 V 0.549318 1.524018 114 V 0.559446 1.480667 115 V 0.563498 1.772114 116 V 0.568215 1.524731 117 V 0.581353 1.425471 118 V 0.584542 1.447453 119 V 0.590588 1.332435 120 V 0.600381 1.696297 121 V 0.609329 1.623399 122 V 0.616099 1.586662 123 V 0.626478 1.712050 124 V 0.633712 1.711545 125 V 0.638656 1.816460 126 V 0.642699 1.723340 127 V 0.647163 1.735390 128 V 0.663948 1.670744 129 V 0.668205 1.433476 130 V 0.670437 1.665675 131 V 0.672955 1.662068 132 V 0.680204 1.657752 133 V 0.694472 1.927285 134 V 0.706818 1.612682 135 V 0.721640 2.421813 136 V 0.729648 1.634619 137 V 0.739110 1.379143 138 V 0.744675 1.813517 139 V 0.746018 1.792985 140 V 0.748227 1.872069 141 V 0.751895 1.797601 142 V 0.793229 1.847005 143 V 0.795872 1.857623 144 V 0.819038 1.919463 145 V 0.828691 1.830492 146 V 0.830070 1.747419 147 V 0.849174 1.927661 148 V 0.856019 1.571453 149 V 0.858267 1.999491 150 V 0.872826 1.970220 151 V 0.876916 2.206033 152 V 0.883869 2.305392 153 V 0.897616 1.857956 154 V 0.907542 1.646777 155 V 0.947235 1.824214 156 V 0.952744 1.652827 157 V 0.962480 1.544160 158 V 0.980232 1.691898 159 V 0.987875 1.745452 160 V 0.997384 1.836059 161 V 1.023499 1.635573 162 V 1.028189 1.564704 163 V 1.044610 1.710578 164 V 1.093907 1.862687 165 V 1.096924 1.656327 166 V 1.107102 1.788045 167 V 1.121191 1.770874 168 V 1.145933 1.815117 169 V 1.153150 1.832061 170 V 1.159670 1.853373 171 V 1.169673 2.184628 172 V 1.200689 1.955815 173 V 1.221291 1.913092 174 V 1.222403 1.959759 175 V 1.233273 1.834251 176 V 1.239192 2.161912 177 V 1.265374 2.179826 178 V 1.276264 2.128160 179 V 1.305982 2.146127 180 V 1.325114 2.250145 181 V 1.336662 2.492227 182 V 1.341996 2.140741 183 V 1.357432 2.593450 184 V 1.366213 2.217666 185 V 1.371734 2.245034 186 V 1.400341 2.477437 187 V 1.415162 2.336117 188 V 1.416140 2.554684 189 V 1.426314 2.437504 190 V 1.449503 2.606907 191 V 1.458981 2.217275 192 V 1.475917 2.287329 193 V 1.485008 2.289787 194 V 1.507929 2.190406 195 V 1.556841 2.453548 196 V 1.581220 3.241362 197 V 1.605456 2.558356 198 V 1.616069 2.584112 199 V 1.637549 2.424469 200 V 1.683218 2.485237 201 V 1.717750 3.023329 202 V 1.720188 2.716653 203 V 1.766349 2.568946 204 V 1.773318 3.219005 205 V 1.792840 2.626989 206 V 1.810038 2.717680 207 V 1.832125 2.757727 208 V 1.832239 2.744657 209 V 1.857385 2.689420 210 V 1.880353 2.833747 211 V 1.887538 3.131600 212 V 1.932413 3.047894 213 V 1.946755 2.882757 214 V 1.947211 2.689984 215 V 1.968501 2.894489 216 V 1.984135 3.145275 217 V 2.005341 3.070836 218 V 2.015241 2.849407 219 V 2.061876 3.091841 220 V 2.092050 3.120027 221 V 2.180628 3.809870 222 V 2.190848 3.766886 223 V 2.203255 3.925541 224 V 2.228095 3.839635 225 V 2.250190 4.025625 226 V 2.252650 3.875780 227 V 2.296285 3.962970 228 V 2.323139 3.450395 229 V 2.327294 3.546644 230 V 2.344645 3.307761 231 V 2.354766 3.860871 232 V 2.364743 4.162529 233 V 2.367608 4.237604 234 V 2.374487 3.291451 235 V 2.375914 3.566573 236 V 2.402408 3.651259 237 V 2.442810 3.431819 238 V 2.448769 3.266639 239 V 2.468390 3.494551 240 V 2.578782 4.472621 241 V 2.610785 3.888088 242 V 2.614435 4.316579 243 V 2.622498 3.897973 244 V 2.650083 4.097579 245 V 2.654486 4.248887 246 V 2.688127 4.085440 247 V 2.707004 5.899214 248 V 2.707570 4.606277 249 V 2.741551 4.106625 250 V 2.759896 4.455594 251 V 2.765004 4.236905 252 V 2.785345 4.598440 253 V 2.811329 4.648100 254 V 2.822477 4.522762 255 V 2.850754 4.429710 256 V 2.903571 5.819887 257 V 2.922041 5.663860 258 V 2.929061 4.828680 259 V 2.950472 6.054203 260 V 2.951527 5.772281 261 V 2.980294 5.497289 262 V 3.037041 4.932339 263 V 3.103324 5.726016 264 V 3.106119 5.715686 265 V 3.143744 5.449325 266 V 3.166429 5.430782 267 V 3.177974 6.077571 268 V 3.196368 5.311512 269 V 3.198518 5.934621 270 V 3.216231 5.734327 271 V 3.248632 5.751932 272 V 3.249175 5.744517 273 V 3.273186 5.755229 274 V 3.281755 5.726087 275 V 3.299250 5.404217 276 V 3.316822 5.859647 277 V 3.343805 5.271900 278 V 3.364125 5.217658 279 V 3.387971 6.005778 280 V 3.406679 5.490002 281 V 3.414980 5.127620 282 V 3.445160 5.796727 283 V 3.447165 5.638648 284 V 3.489771 5.344588 285 V 3.493610 5.454063 286 V 3.504214 6.231232 287 V 3.510393 5.991197 288 V 3.527667 5.267864 289 V 3.528361 5.516804 290 V 3.545971 5.784878 291 V 3.561247 6.142806 292 V 3.620791 5.781291 293 V 3.622633 5.858635 294 V 3.646854 5.799075 295 V 3.663775 6.212121 296 V 3.679138 5.398525 297 V 3.685857 5.466353 298 V 3.701108 5.644658 299 V 3.729230 5.478770 300 V 3.747605 5.685763 301 V 3.760014 6.291617 302 V 3.767893 5.755774 303 V 3.813186 5.829674 304 V 3.821956 6.571118 305 V 3.846866 6.002183 306 V 3.882319 5.641626 307 V 3.908371 6.268669 308 V 3.940291 6.223358 309 V 3.977749 6.041437 310 V 3.987957 6.883069 311 V 4.012239 6.569879 312 V 4.060915 7.711676 313 V 4.119186 6.345265 314 V 4.126119 6.221163 315 V 4.172888 6.072805 316 V 4.185823 6.278282 317 V 4.211030 6.364369 318 V 4.216471 6.349668 319 V 4.217671 6.277050 320 V 4.225562 6.134382 321 V 4.291301 6.471734 322 V 4.320054 6.587910 323 V 4.367347 6.678163 324 V 4.377935 7.177088 325 V 4.453250 7.022031 326 V 4.645383 7.295593 327 V 4.711170 7.314180 328 V 4.870267 7.950798 329 V 4.895265 8.160805 330 V 4.925971 8.820112 331 V 5.024786 7.475431 332 V 5.068613 7.608460 333 V 5.117538 7.698805 334 V 5.132219 8.372173 335 V 5.329118 8.296803 336 V 5.398266 8.983622 337 V 5.404811 8.388669 338 V 23.660981 60.260012 339 V 23.939344 60.308308 340 V 23.958251 60.320692 341 V 24.020093 60.330088 342 V 24.159362 60.456755 343 V 24.177763 60.455574 344 V 24.205174 60.489516 345 V 24.208860 60.481050 346 V 24.322271 60.536817 347 V 35.745360 89.029616 Total kinetic energy from orbitals= 4.038251582322D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124521/Gau-3191.EIn" output file "/scratch/webmo-13362/124521/Gau-3191.EOu" message file "/scratch/webmo-13362/124521/Gau-3191.EMs" fchk file "/scratch/webmo-13362/124521/Gau-3191.EFC" mat. el file "/scratch/webmo-13362/124521/Gau-3191.EUF" Writing Wrt12E file "/scratch/webmo-13362/124521/Gau-3191.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 60726 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Mesitylamine NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.16749 2 C 1 s Val( 2s) 1.08011 -0.16586 3 C 1 s Ryd( 3s) 0.00036 1.38428 4 C 1 s Ryd( 4s) 0.00001 1.62911 5 C 1 s Ryd( 5s) 0.00000 19.98825 6 C 1 px Val( 2p) 1.19845 -0.09433 7 C 1 px Ryd( 3p) 0.00048 0.53589 8 C 1 px Ryd( 4p) 0.00011 1.22388 9 C 1 px Ryd( 5p) 0.00001 2.26740 10 C 1 py Val( 2p) 1.18480 -0.08967 11 C 1 py Ryd( 3p) 0.00245 0.57239 12 C 1 py Ryd( 4p) 0.00006 1.58214 13 C 1 py Ryd( 5p) 0.00002 2.63640 14 C 1 pz Val( 2p) 1.11497 -0.07660 15 C 1 pz Ryd( 3p) 0.00166 0.59960 16 C 1 pz Ryd( 4p) 0.00017 2.03557 17 C 1 pz Ryd( 5p) 0.00005 2.73515 18 C 1 dxy Ryd( 3d) 0.00174 1.55192 19 C 1 dxy Ryd( 4d) 0.00005 3.49973 20 C 1 dxz Ryd( 3d) 0.00034 1.47464 21 C 1 dxz Ryd( 4d) 0.00003 2.92344 22 C 1 dyz Ryd( 3d) 0.00153 1.68642 23 C 1 dyz Ryd( 4d) 0.00008 3.60423 24 C 1 dx2y2 Ryd( 3d) 0.00061 1.69323 25 C 1 dx2y2 Ryd( 4d) 0.00005 3.26481 26 C 1 dz2 Ryd( 3d) 0.00137 1.68305 27 C 1 dz2 Ryd( 4d) 0.00010 3.54755 28 C 2 s Cor( 1s) 1.99999 -10.16960 29 C 2 s Val( 2s) 0.87482 -0.03893 30 C 2 s Ryd( 3s) 0.00036 3.56890 31 C 2 s Ryd( 4s) 0.00011 9.20101 32 C 2 s Ryd( 5s) 0.00001 5.56032 33 C 2 px Val( 2p) 1.03926 -0.08952 34 C 2 px Ryd( 3p) 0.00153 0.64312 35 C 2 px Ryd( 4p) 0.00017 1.97997 36 C 2 px Ryd( 5p) 0.00007 1.20217 37 C 2 py Val( 2p) 1.08497 -0.00781 38 C 2 py Ryd( 3p) 0.00333 1.04411 39 C 2 py Ryd( 4p) 0.00024 2.77501 40 C 2 py Ryd( 5p) 0.00011 2.62427 41 C 2 pz Val( 2p) 1.05477 -0.00952 42 C 2 pz Ryd( 3p) 0.00397 1.15070 43 C 2 pz Ryd( 4p) 0.00020 2.75185 44 C 2 pz Ryd( 5p) 0.00008 2.80434 45 C 2 dxy Ryd( 3d) 0.00042 1.36799 46 C 2 dxy Ryd( 4d) 0.00014 3.40098 47 C 2 dxz Ryd( 3d) 0.00039 1.36330 48 C 2 dxz Ryd( 4d) 0.00016 3.38279 49 C 2 dyz Ryd( 4d) 0.00075 2.47739 50 C 2 dyz Ryd( 3d) 0.00083 3.74876 51 C 2 dx2y2 Ryd( 3d) 0.00095 2.39212 52 C 2 dx2y2 Ryd( 4d) 0.00020 3.69279 53 C 2 dz2 Ryd( 3d) 0.00073 2.07191 54 C 2 dz2 Ryd( 4d) 0.00048 3.81469 55 C 3 s Cor( 1s) 1.99999 -10.20089 56 C 3 s Val( 2s) 0.82685 -0.02796 57 C 3 s Ryd( 3s) 0.00075 2.66898 58 C 3 s Ryd( 4s) 0.00010 11.86311 59 C 3 s Ryd( 5s) 0.00001 3.73866 60 C 3 px Val( 2p) 0.99426 -0.09548 61 C 3 px Ryd( 3p) 0.00082 0.67861 62 C 3 px Ryd( 5p) 0.00004 1.66668 63 C 3 px Ryd( 4p) 0.00016 1.43595 64 C 3 py Val( 2p) 0.90009 0.00402 65 C 3 py Ryd( 3p) 0.00567 1.17815 66 C 3 py Ryd( 4p) 0.00017 2.35075 67 C 3 py Ryd( 5p) 0.00010 2.65632 68 C 3 pz Val( 2p) 1.10097 -0.01611 69 C 3 pz Ryd( 3p) 0.00361 1.04135 70 C 3 pz Ryd( 4p) 0.00041 2.91766 71 C 3 pz Ryd( 5p) 0.00014 3.67276 72 C 3 dxy Ryd( 3d) 0.00107 1.82723 73 C 3 dxy Ryd( 4d) 0.00016 2.85364 74 C 3 dxz Ryd( 3d) 0.00053 1.79156 75 C 3 dxz Ryd( 4d) 0.00008 2.89276 76 C 3 dyz Ryd( 3d) 0.00065 2.45326 77 C 3 dyz Ryd( 4d) 0.00058 3.74984 78 C 3 dx2y2 Ryd( 3d) 0.00084 2.15708 79 C 3 dx2y2 Ryd( 4d) 0.00030 3.41799 80 C 3 dz2 Ryd( 3d) 0.00097 2.52975 81 C 3 dz2 Ryd( 4d) 0.00072 3.63545 82 C 4 s Cor( 1s) 1.99999 -10.16960 83 C 4 s Val( 2s) 0.87482 -0.03893 84 C 4 s Ryd( 3s) 0.00036 3.56890 85 C 4 s Ryd( 4s) 0.00011 9.20101 86 C 4 s Ryd( 5s) 0.00001 5.56033 87 C 4 px Val( 2p) 1.03926 -0.08952 88 C 4 px Ryd( 3p) 0.00153 0.64312 89 C 4 px Ryd( 4p) 0.00017 1.97997 90 C 4 px Ryd( 5p) 0.00007 1.20217 91 C 4 py Val( 2p) 1.08497 -0.00781 92 C 4 py Ryd( 3p) 0.00333 1.04411 93 C 4 py Ryd( 4p) 0.00024 2.77501 94 C 4 py Ryd( 5p) 0.00011 2.62427 95 C 4 pz Val( 2p) 1.05477 -0.00952 96 C 4 pz Ryd( 3p) 0.00397 1.15070 97 C 4 pz Ryd( 4p) 0.00020 2.75185 98 C 4 pz Ryd( 5p) 0.00008 2.80434 99 C 4 dxy Ryd( 3d) 0.00042 1.36799 100 C 4 dxy Ryd( 4d) 0.00014 3.40098 101 C 4 dxz Ryd( 3d) 0.00039 1.36330 102 C 4 dxz Ryd( 4d) 0.00016 3.38279 103 C 4 dyz Ryd( 4d) 0.00075 2.47739 104 C 4 dyz Ryd( 3d) 0.00083 3.74876 105 C 4 dx2y2 Ryd( 3d) 0.00095 2.39212 106 C 4 dx2y2 Ryd( 4d) 0.00020 3.69279 107 C 4 dz2 Ryd( 3d) 0.00073 2.07191 108 C 4 dz2 Ryd( 4d) 0.00048 3.81469 109 C 5 s Cor( 1s) 1.99999 -10.15719 110 C 5 s Val( 2s) 0.92454 -0.04687 111 C 5 s Ryd( 3s) 0.00077 1.78938 112 C 5 s Ryd( 4s) 0.00003 16.61039 113 C 5 s Ryd( 5s) 0.00002 6.04104 114 C 5 px Val( 2p) 1.02329 -0.09349 115 C 5 px Ryd( 3p) 0.00100 0.58220 116 C 5 px Ryd( 4p) 0.00045 0.31704 117 C 5 px Ryd( 5p) 0.00003 2.84545 118 C 5 py Val( 2p) 1.08515 -0.00342 119 C 5 py Ryd( 3p) 0.00355 0.89464 120 C 5 py Ryd( 4p) 0.00026 0.93296 121 C 5 py Ryd( 5p) 0.00014 3.64759 122 C 5 pz Val( 2p) 1.14465 -0.02097 123 C 5 pz Ryd( 3p) 0.00517 1.28992 124 C 5 pz Ryd( 4p) 0.00024 0.77476 125 C 5 pz Ryd( 5p) 0.00006 3.75578 126 C 5 dxy Ryd( 3d) 0.00053 1.34939 127 C 5 dxy Ryd( 4d) 0.00007 3.21034 128 C 5 dxz Ryd( 3d) 0.00038 1.36025 129 C 5 dxz Ryd( 4d) 0.00004 3.13134 130 C 5 dyz Ryd( 3d) 0.00098 2.30779 131 C 5 dyz Ryd( 4d) 0.00057 3.92453 132 C 5 dx2y2 Ryd( 3d) 0.00134 2.19847 133 C 5 dx2y2 Ryd( 4d) 0.00013 3.63966 134 C 5 dz2 Ryd( 3d) 0.00119 1.95427 135 C 5 dz2 Ryd( 4d) 0.00030 3.78343 136 C 6 s Cor( 1s) 1.99999 -10.16328 137 C 6 s Val( 2s) 0.88236 -0.03706 138 C 6 s Ryd( 3s) 0.00021 2.46310 139 C 6 s Ryd( 4s) 0.00008 10.80868 140 C 6 s Ryd( 5s) 0.00001 10.21401 141 C 6 px Val( 2p) 1.02111 -0.08169 142 C 6 px Ryd( 3p) 0.00152 0.62125 143 C 6 px Ryd( 4p) 0.00017 2.26844 144 C 6 px Ryd( 5p) 0.00003 0.83925 145 C 6 py Val( 2p) 1.06060 -0.00776 146 C 6 py Ryd( 3p) 0.00534 1.22001 147 C 6 py Ryd( 4p) 0.00025 2.88661 148 C 6 py Ryd( 5p) 0.00007 1.94126 149 C 6 pz Val( 2p) 1.08299 0.00787 150 C 6 pz Ryd( 3p) 0.00268 0.95987 151 C 6 pz Ryd( 4p) 0.00022 2.71037 152 C 6 pz Ryd( 5p) 0.00010 1.95596 153 C 6 dxy Ryd( 3d) 0.00032 1.68479 154 C 6 dxy Ryd( 4d) 0.00015 3.06638 155 C 6 dxz Ryd( 3d) 0.00035 1.66427 156 C 6 dxz Ryd( 4d) 0.00008 3.06034 157 C 6 dyz Ryd( 4d) 0.00058 2.24266 158 C 6 dyz Ryd( 3d) 0.00067 3.81669 159 C 6 dx2y2 Ryd( 3d) 0.00084 2.11395 160 C 6 dx2y2 Ryd( 4d) 0.00022 3.50818 161 C 6 dz2 Ryd( 3d) 0.00079 2.72092 162 C 6 dz2 Ryd( 4d) 0.00073 3.58449 163 C 7 s Cor( 1s) 1.99999 -10.15719 164 C 7 s Val( 2s) 0.92454 -0.04687 165 C 7 s Ryd( 3s) 0.00077 1.78938 166 C 7 s Ryd( 4s) 0.00003 16.61043 167 C 7 s Ryd( 5s) 0.00002 6.04100 168 C 7 px Val( 2p) 1.02329 -0.09349 169 C 7 px Ryd( 3p) 0.00100 0.58220 170 C 7 px Ryd( 4p) 0.00045 0.31704 171 C 7 px Ryd( 5p) 0.00003 2.84545 172 C 7 py Val( 2p) 1.08515 -0.00342 173 C 7 py Ryd( 3p) 0.00355 0.89464 174 C 7 py Ryd( 4p) 0.00026 0.93296 175 C 7 py Ryd( 5p) 0.00014 3.64759 176 C 7 pz Val( 2p) 1.14465 -0.02097 177 C 7 pz Ryd( 3p) 0.00517 1.28992 178 C 7 pz Ryd( 4p) 0.00024 0.77476 179 C 7 pz Ryd( 5p) 0.00006 3.75578 180 C 7 dxy Ryd( 3d) 0.00053 1.34939 181 C 7 dxy Ryd( 4d) 0.00007 3.21034 182 C 7 dxz Ryd( 3d) 0.00038 1.36025 183 C 7 dxz Ryd( 4d) 0.00004 3.13134 184 C 7 dyz Ryd( 3d) 0.00098 2.30779 185 C 7 dyz Ryd( 4d) 0.00057 3.92453 186 C 7 dx2y2 Ryd( 3d) 0.00134 2.19847 187 C 7 dx2y2 Ryd( 4d) 0.00013 3.63966 188 C 7 dz2 Ryd( 3d) 0.00119 1.95427 189 C 7 dz2 Ryd( 4d) 0.00030 3.78343 190 H 8 s Val( 1s) 0.80039 0.06778 191 H 8 s Ryd( 2s) 0.00069 1.01690 192 H 8 s Ryd( 3s) 0.00014 2.31162 193 H 8 px Ryd( 2p) 0.00018 1.83428 194 H 8 py Ryd( 2p) 0.00021 2.37895 195 H 8 pz Ryd( 2p) 0.00060 2.51361 196 C 9 s Cor( 1s) 1.99999 -10.15831 197 C 9 s Val( 2s) 1.07982 -0.15609 198 C 9 s Ryd( 3s) 0.00015 1.19657 199 C 9 s Ryd( 4s) 0.00001 2.01708 200 C 9 s Ryd( 5s) 0.00001 21.46435 201 C 9 px Val( 2p) 1.20269 -0.08494 202 C 9 px Ryd( 3p) 0.00043 0.56059 203 C 9 px Ryd( 4p) 0.00011 1.16294 204 C 9 px Ryd( 5p) 0.00001 2.35703 205 C 9 py Val( 2p) 1.07529 -0.06110 206 C 9 py Ryd( 3p) 0.00091 0.52865 207 C 9 py Ryd( 4p) 0.00019 1.52375 208 C 9 py Ryd( 5p) 0.00008 2.65388 209 C 9 pz Val( 2p) 1.20953 -0.08364 210 C 9 pz Ryd( 3p) 0.00288 0.59591 211 C 9 pz Ryd( 4p) 0.00003 1.26300 212 C 9 pz Ryd( 5p) 0.00001 2.59366 213 C 9 dxy Ryd( 3d) 0.00077 1.63933 214 C 9 dxy Ryd( 4d) 0.00001 3.01526 215 C 9 dxz Ryd( 3d) 0.00096 1.73386 216 C 9 dxz Ryd( 4d) 0.00002 3.16135 217 C 9 dyz Ryd( 3d) 0.00038 1.75760 218 C 9 dyz Ryd( 4d) 0.00012 3.29636 219 C 9 dx2y2 Ryd( 3d) 0.00147 1.87304 220 C 9 dx2y2 Ryd( 4d) 0.00006 3.41912 221 C 9 dz2 Ryd( 3d) 0.00113 1.81302 222 C 9 dz2 Ryd( 4d) 0.00004 3.31088 223 H 10 s Val( 1s) 0.79542 0.05650 224 H 10 s Ryd( 2s) 0.00065 0.49795 225 H 10 s Ryd( 3s) 0.00005 2.33319 226 H 10 px Ryd( 2p) 0.00015 2.06219 227 H 10 py Ryd( 2p) 0.00015 2.09403 228 H 10 pz Ryd( 2p) 0.00034 2.33046 229 H 11 s Val( 1s) 0.79542 0.05650 230 H 11 s Ryd( 2s) 0.00065 0.49795 231 H 11 s Ryd( 3s) 0.00005 2.33319 232 H 11 px Ryd( 2p) 0.00015 2.06219 233 H 11 py Ryd( 2p) 0.00015 2.09403 234 H 11 pz Ryd( 2p) 0.00034 2.33046 235 H 12 s Val( 1s) 0.79300 0.05499 236 H 12 s Ryd( 2s) 0.00092 0.52810 237 H 12 s Ryd( 3s) 0.00004 2.37573 238 H 12 px Ryd( 2p) 0.00053 2.45557 239 H 12 py Ryd( 2p) 0.00014 2.02766 240 H 12 pz Ryd( 2p) 0.00005 1.90077 241 H 13 s Val( 1s) 0.80039 0.06778 242 H 13 s Ryd( 2s) 0.00069 1.01690 243 H 13 s Ryd( 3s) 0.00014 2.31162 244 H 13 px Ryd( 2p) 0.00018 1.83428 245 H 13 py Ryd( 2p) 0.00021 2.37895 246 H 13 pz Ryd( 2p) 0.00060 2.51361 247 C 14 s Cor( 1s) 1.99999 -10.16749 248 C 14 s Val( 2s) 1.08011 -0.16586 249 C 14 s Ryd( 3s) 0.00036 1.38428 250 C 14 s Ryd( 4s) 0.00001 1.62911 251 C 14 s Ryd( 5s) 0.00000 19.98824 252 C 14 px Val( 2p) 1.19845 -0.09433 253 C 14 px Ryd( 3p) 0.00048 0.53589 254 C 14 px Ryd( 4p) 0.00011 1.22388 255 C 14 px Ryd( 5p) 0.00001 2.26740 256 C 14 py Val( 2p) 1.18480 -0.08967 257 C 14 py Ryd( 3p) 0.00245 0.57239 258 C 14 py Ryd( 4p) 0.00006 1.58214 259 C 14 py Ryd( 5p) 0.00002 2.63640 260 C 14 pz Val( 2p) 1.11497 -0.07660 261 C 14 pz Ryd( 3p) 0.00166 0.59960 262 C 14 pz Ryd( 4p) 0.00017 2.03557 263 C 14 pz Ryd( 5p) 0.00005 2.73515 264 C 14 dxy Ryd( 3d) 0.00174 1.55192 265 C 14 dxy Ryd( 4d) 0.00005 3.49973 266 C 14 dxz Ryd( 3d) 0.00034 1.47464 267 C 14 dxz Ryd( 4d) 0.00003 2.92344 268 C 14 dyz Ryd( 3d) 0.00153 1.68642 269 C 14 dyz Ryd( 4d) 0.00008 3.60423 270 C 14 dx2y2 Ryd( 3d) 0.00061 1.69323 271 C 14 dx2y2 Ryd( 4d) 0.00005 3.26481 272 C 14 dz2 Ryd( 3d) 0.00137 1.68305 273 C 14 dz2 Ryd( 4d) 0.00010 3.54755 274 H 15 s Val( 1s) 0.80019 0.03837 275 H 15 s Ryd( 2s) 0.00126 0.51969 276 H 15 s Ryd( 3s) 0.00005 2.35698 277 H 15 px Ryd( 2p) 0.00040 2.34009 278 H 15 py Ryd( 2p) 0.00019 2.15091 279 H 15 pz Ryd( 2p) 0.00010 1.99174 280 H 16 s Val( 1s) 0.78877 0.05009 281 H 16 s Ryd( 2s) 0.00139 0.49120 282 H 16 s Ryd( 3s) 0.00005 2.37388 283 H 16 px Ryd( 2p) 0.00036 2.33506 284 H 16 py Ryd( 2p) 0.00021 2.17968 285 H 16 pz Ryd( 2p) 0.00008 1.99313 286 H 17 s Val( 1s) 0.78700 0.05596 287 H 17 s Ryd( 2s) 0.00066 0.56528 288 H 17 s Ryd( 3s) 0.00006 2.26481 289 H 17 px Ryd( 2p) 0.00005 1.89088 290 H 17 py Ryd( 2p) 0.00021 2.21764 291 H 17 pz Ryd( 2p) 0.00033 2.35007 292 N 18 s Cor( 1s) 1.99999 -14.31802 293 N 18 s Val( 2s) 1.34642 -0.44148 294 N 18 s Ryd( 3s) 0.00019 1.62017 295 N 18 s Ryd( 4s) 0.00003 1.15666 296 N 18 s Ryd( 5s) 0.00000 33.98295 297 N 18 px Val( 2p) 1.76099 -0.24034 298 N 18 px Ryd( 3p) 0.00802 0.39545 299 N 18 px Ryd( 4p) 0.00007 1.08853 300 N 18 px Ryd( 5p) 0.00002 3.60573 301 N 18 py Val( 2p) 1.30936 -0.19577 302 N 18 py Ryd( 3p) 0.00264 0.51520 303 N 18 py Ryd( 4p) 0.00050 1.00587 304 N 18 py Ryd( 5p) 0.00003 4.34209 305 N 18 pz Val( 2p) 1.36656 -0.20266 306 N 18 pz Ryd( 3p) 0.00235 0.56497 307 N 18 pz Ryd( 4p) 0.00012 1.18762 308 N 18 pz Ryd( 5p) 0.00003 4.20487 309 N 18 dxy Ryd( 3d) 0.00164 1.45623 310 N 18 dxy Ryd( 4d) 0.00003 4.94720 311 N 18 dxz Ryd( 3d) 0.00323 1.54413 312 N 18 dxz Ryd( 4d) 0.00001 4.99553 313 N 18 dyz Ryd( 3d) 0.00029 1.82428 314 N 18 dyz Ryd( 4d) 0.00016 5.16337 315 N 18 dx2y2 Ryd( 3d) 0.00292 1.68885 316 N 18 dx2y2 Ryd( 4d) 0.00003 5.04944 317 N 18 dz2 Ryd( 3d) 0.00174 1.59682 318 N 18 dz2 Ryd( 4d) 0.00003 5.05617 319 H 19 s Val( 1s) 0.62340 0.10225 320 H 19 s Ryd( 2s) 0.00061 1.01976 321 H 19 s Ryd( 3s) 0.00013 2.17358 322 H 19 px Ryd( 2p) 0.00061 2.00210 323 H 19 py Ryd( 2p) 0.00021 2.15551 324 H 19 pz Ryd( 2p) 0.00035 2.44604 325 H 20 s Val( 1s) 0.62340 0.10225 326 H 20 s Ryd( 2s) 0.00061 1.01976 327 H 20 s Ryd( 3s) 0.00013 2.17358 328 H 20 px Ryd( 2p) 0.00061 2.00210 329 H 20 py Ryd( 2p) 0.00021 2.15551 330 H 20 pz Ryd( 2p) 0.00035 2.44604 331 H 21 s Val( 1s) 0.78877 0.05009 332 H 21 s Ryd( 2s) 0.00139 0.49120 333 H 21 s Ryd( 3s) 0.00005 2.37388 334 H 21 px Ryd( 2p) 0.00036 2.33506 335 H 21 py Ryd( 2p) 0.00021 2.17968 336 H 21 pz Ryd( 2p) 0.00008 1.99313 337 H 22 s Val( 1s) 0.80019 0.03837 338 H 22 s Ryd( 2s) 0.00126 0.51969 339 H 22 s Ryd( 3s) 0.00005 2.35698 340 H 22 px Ryd( 2p) 0.00040 2.34009 341 H 22 py Ryd( 2p) 0.00019 2.15091 342 H 22 pz Ryd( 2p) 0.00010 1.99174 343 H 23 s Val( 1s) 0.78700 0.05596 344 H 23 s Ryd( 2s) 0.00066 0.56528 345 H 23 s Ryd( 3s) 0.00006 2.26481 346 H 23 px Ryd( 2p) 0.00005 1.89088 347 H 23 py Ryd( 2p) 0.00021 2.21764 348 H 23 pz Ryd( 2p) 0.00033 2.35007 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom N 18 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.58959 1.99999 4.57834 0.01127 6.58959 C 2 -0.06906 1.99999 4.05383 0.01525 6.06906 C 3 0.15994 1.99999 3.82218 0.01789 5.84006 C 4 -0.06906 1.99999 4.05383 0.01525 6.06906 C 5 -0.19485 1.99999 4.17763 0.01723 6.19485 C 6 -0.06246 1.99999 4.04706 0.01541 6.06246 C 7 -0.19485 1.99999 4.17763 0.01723 6.19485 H 8 0.19777 0.00000 0.80039 0.00183 0.80223 C 9 -0.57710 1.99999 4.56733 0.00978 6.57710 H 10 0.20324 0.00000 0.79542 0.00134 0.79676 H 11 0.20324 0.00000 0.79542 0.00134 0.79676 H 12 0.20532 0.00000 0.79300 0.00169 0.79468 H 13 0.19777 0.00000 0.80039 0.00183 0.80223 C 14 -0.58959 1.99999 4.57834 0.01127 6.58959 H 15 0.19781 0.00000 0.80019 0.00200 0.80219 H 16 0.20915 0.00000 0.78877 0.00208 0.79085 H 17 0.21169 0.00000 0.78700 0.00131 0.78831 N 18 -0.80741 1.99999 5.78333 0.02408 7.80741 H 19 0.37469 0.00000 0.62340 0.00191 0.62531 H 20 0.37469 0.00000 0.62340 0.00191 0.62531 H 21 0.20915 0.00000 0.78877 0.00208 0.79085 H 22 0.19781 0.00000 0.80019 0.00200 0.80219 H 23 0.21169 0.00000 0.78700 0.00131 0.78831 ==================================================================== * Total * 0.00000 19.99987 53.82282 0.17731 74.00000 Natural Population --------------------------------------------------------- Core 19.99987 ( 99.9994% of 20) Valence 53.82282 ( 99.6719% of 54) Natural Minimal Basis 73.82269 ( 99.7604% of 74) Natural Rydberg Basis 0.17731 ( 0.2396% of 74) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.08)2p( 3.50)3d( 0.01) C 2 [core]2s( 0.87)2p( 3.18)3p( 0.01) C 3 [core]2s( 0.83)2p( 3.00)3p( 0.01) C 4 [core]2s( 0.87)2p( 3.18)3p( 0.01) C 5 [core]2s( 0.92)2p( 3.25)3p( 0.01) C 6 [core]2s( 0.88)2p( 3.16)3p( 0.01) C 7 [core]2s( 0.92)2p( 3.25)3p( 0.01) H 8 1s( 0.80) C 9 [core]2s( 1.08)2p( 3.49) H 10 1s( 0.80) H 11 1s( 0.80) H 12 1s( 0.79) H 13 1s( 0.80) C 14 [core]2s( 1.08)2p( 3.50)3d( 0.01) H 15 1s( 0.80) H 16 1s( 0.79) H 17 1s( 0.79) N 18 [core]2s( 1.35)2p( 4.44)3p( 0.01)3d( 0.01) H 19 1s( 0.62) H 20 1s( 0.62) H 21 1s( 0.79) H 22 1s( 0.80) H 23 1s( 0.79) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 70.56532 3.43468 10 24 0 3 3 4 2 2 1.86 70.50982 3.49018 10 23 0 4 3 3 3 2 1.69 71.81403 2.18597 10 25 0 2 1 3 4 2 1.66 71.81403 2.18597 10 25 0 2 1 3 5 2 1.62 72.38887 1.61113 10 26 0 1 0 3 6 2 1.41 72.38887 1.61113 10 26 0 1 0 3 7 2 1.40 72.38887 1.61113 10 26 0 1 0 3 8 2 1.62 72.38887 1.61113 10 26 0 1 0 3 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 19.99987 ( 99.999% of 20) Valence Lewis 52.38899 ( 97.017% of 54) ================== ============================= Total Lewis 72.38887 ( 97.823% of 74) ----------------------------------------------------- Valence non-Lewis 1.50197 ( 2.030% of 74) Rydberg non-Lewis 0.10916 ( 0.148% of 74) ================== ============================= Total non-Lewis 1.61113 ( 2.177% of 74) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99999) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99999) CR ( 1) C 14 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 1) N 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.86025) LP ( 1) N 18 s( 12.97%)p 6.70( 86.91%)d 0.01( 0.12%) 0.0000 0.3601 -0.0005 -0.0028 0.0003 0.8975 0.0444 -0.0008 -0.0014 0.2481 0.0056 0.0046 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0168 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0242 0.0033 0.0183 0.0017 12. (1.98204) BD ( 1) C 1- C 2 ( 49.16%) 0.7011* C 1 s( 30.93%)p 2.23( 68.93%)d 0.00( 0.14%) 0.0000 0.5561 -0.0074 0.0000 -0.0009 -0.0137 -0.0003 0.0006 0.0001 -0.4028 0.0085 0.0030 0.0019 -0.7258 0.0010 0.0086 0.0039 0.0001 0.0002 0.0014 -0.0003 0.0268 0.0001 -0.0075 0.0002 0.0251 -0.0010 ( 50.84%) 0.7130* C 2 s( 30.72%)p 2.25( 69.22%)d 0.00( 0.06%) 0.0000 0.5542 -0.0028 0.0011 -0.0005 0.0084 0.0007 -0.0002 -0.0002 0.4128 -0.0093 0.0002 -0.0001 0.7223 0.0061 0.0023 0.0001 -0.0001 0.0003 0.0004 0.0001 0.0066 0.0112 -0.0148 -0.0050 0.0126 -0.0042 13. (1.98133) BD ( 1) C 1- H 21 ( 60.52%) 0.7780* C 1 s( 22.95%)p 3.35( 76.95%)d 0.00( 0.10%) 0.0000 0.4791 0.0038 0.0001 0.0004 0.6987 -0.0001 0.0018 0.0013 0.5265 0.0015 0.0012 0.0006 0.0610 -0.0171 0.0023 0.0001 0.0268 0.0010 -0.0008 0.0017 -0.0013 0.0011 0.0076 0.0005 -0.0150 -0.0015 ( 39.48%) 0.6283* H 21 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0028 -0.0002 -0.0199 -0.0139 -0.0021 14. (1.98032) BD ( 1) C 1- H 22 ( 59.94%) 0.7742* C 1 s( 22.65%)p 3.41( 77.25%)d 0.00( 0.10%) 0.0000 0.4759 0.0032 -0.0001 0.0002 -0.7138 -0.0003 -0.0017 -0.0010 0.5030 0.0014 0.0016 0.0003 0.0982 -0.0191 0.0024 0.0001 -0.0265 -0.0007 -0.0003 -0.0026 -0.0003 0.0014 0.0096 0.0005 -0.0147 -0.0015 ( 40.06%) 0.6330* H 22 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0026 -0.0002 0.0206 -0.0125 -0.0047 15. (1.98939) BD ( 1) C 1- H 23 ( 60.57%) 0.7783* C 1 s( 23.44%)p 3.26( 76.48%)d 0.00( 0.08%) 0.0000 0.4841 -0.0009 0.0001 0.0002 0.0260 -0.0003 0.0002 -0.0002 -0.5530 -0.0189 0.0002 -0.0001 0.6767 -0.0048 0.0045 0.0004 -0.0011 0.0000 0.0001 0.0006 -0.0237 -0.0037 -0.0139 0.0013 0.0063 0.0029 ( 39.43%) 0.6279* H 23 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0005 -0.0004 -0.0007 0.0144 -0.0183 16. (1.96714) BD ( 1) C 2- C 3 ( 49.42%) 0.7030* C 2 s( 33.61%)p 1.97( 66.30%)d 0.00( 0.09%) 0.0000 0.5797 0.0061 -0.0003 0.0008 -0.0109 -0.0002 0.0000 0.0003 0.4304 0.0112 0.0032 -0.0007 -0.6909 0.0111 -0.0076 -0.0003 -0.0002 0.0000 0.0004 0.0000 -0.0115 -0.0117 -0.0119 -0.0019 0.0206 -0.0035 ( 50.58%) 0.7112* C 3 s( 36.15%)p 1.76( 63.78%)d 0.00( 0.07%) 0.0000 0.6013 0.0062 0.0008 -0.0002 -0.0039 -0.0005 -0.0002 0.0002 -0.3708 -0.0214 0.0018 -0.0021 0.7069 0.0056 0.0038 0.0069 -0.0004 0.0000 0.0004 0.0000 -0.0147 0.0055 -0.0089 -0.0056 0.0184 -0.0015 17. (1.62163) BD ( 2) C 2- C 3 ( 51.85%) 0.7201* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0033 0.0034 -0.0009 0.0004 -0.9996 0.0076 0.0099 0.0019 0.0010 -0.0018 0.0002 0.0005 0.0136 0.0034 0.0015 0.0013 0.0003 -0.0013 0.0191 0.0041 -0.0007 0.0001 0.0020 0.0010 -0.0006 0.0002 ( 48.15%) 0.6939* C 3 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 0.0082 0.0046 0.0005 0.0011 -0.9994 -0.0074 -0.0030 0.0118 0.0196 0.0065 -0.0010 0.0024 -0.0021 0.0004 0.0004 -0.0005 0.0164 0.0015 -0.0099 0.0015 0.0000 -0.0001 0.0006 0.0007 -0.0012 -0.0011 18. (1.97058) BD ( 1) C 2- C 7 ( 51.00%) 0.7142* C 2 s( 35.50%)p 1.81( 64.43%)d 0.00( 0.07%) 0.0000 0.5958 -0.0039 -0.0009 -0.0002 -0.0027 0.0002 0.0001 0.0001 -0.8023 -0.0061 -0.0069 0.0013 0.0007 0.0225 -0.0010 -0.0020 0.0001 -0.0001 0.0003 -0.0001 0.0065 -0.0014 -0.0218 0.0070 0.0005 0.0121 ( 49.00%) 0.7000* C 7 s( 36.20%)p 1.76( 63.69%)d 0.00( 0.12%) 0.0000 0.6015 -0.0107 -0.0011 0.0010 -0.0002 0.0001 -0.0001 0.0000 0.7968 -0.0083 -0.0086 0.0051 0.0292 -0.0323 0.0035 -0.0007 -0.0002 0.0001 0.0001 -0.0001 -0.0073 0.0038 -0.0308 -0.0040 -0.0049 -0.0098 19. (1.96714) BD ( 1) C 3- C 4 ( 50.58%) 0.7112* C 3 s( 36.15%)p 1.76( 63.78%)d 0.00( 0.07%) 0.0000 0.6012 0.0062 0.0008 -0.0002 -0.0009 -0.0004 -0.0002 0.0002 -0.3709 -0.0214 0.0018 -0.0021 -0.7069 -0.0056 -0.0038 -0.0069 -0.0004 0.0000 -0.0004 0.0000 0.0147 -0.0055 -0.0089 -0.0056 0.0184 -0.0015 ( 49.42%) 0.7030* C 4 s( 33.61%)p 1.97( 66.30%)d 0.00( 0.09%) 0.0000 0.5797 0.0061 -0.0003 0.0008 -0.0073 -0.0003 0.0000 0.0003 0.4304 0.0112 0.0032 -0.0007 0.6910 -0.0111 0.0076 0.0003 -0.0003 -0.0001 -0.0004 0.0000 0.0115 0.0117 -0.0119 -0.0019 0.0206 -0.0035 20. (1.98993) BD ( 1) C 3- N 18 ( 40.25%) 0.6344* C 3 s( 27.41%)p 2.65( 72.49%)d 0.00( 0.10%) 0.0000 0.5232 -0.0190 -0.0015 0.0007 0.0206 -0.0071 0.0020 0.0001 0.8503 -0.0375 0.0006 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0040 0.0001 0.0000 0.0000 0.0000 -0.0260 0.0045 -0.0008 0.0166 ( 59.75%) 0.7730* N 18 s( 37.02%)p 1.70( 62.80%)d 0.00( 0.17%) 0.0000 0.6084 0.0045 -0.0007 -0.0010 -0.0258 0.0003 0.0045 0.0003 -0.7918 0.0150 0.0121 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0152 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0369 -0.0018 -0.0118 0.0039 21. (1.97058) BD ( 1) C 4- C 5 ( 51.00%) 0.7142* C 4 s( 35.50%)p 1.81( 64.43%)d 0.00( 0.07%) 0.0000 0.5958 -0.0039 -0.0009 -0.0002 -0.0019 0.0002 0.0001 0.0001 -0.8023 -0.0061 -0.0069 0.0013 -0.0007 -0.0225 0.0010 0.0020 0.0001 -0.0001 -0.0003 0.0001 -0.0065 0.0014 -0.0218 0.0070 0.0005 0.0121 ( 49.00%) 0.7000* C 5 s( 36.20%)p 1.76( 63.69%)d 0.00( 0.12%) 0.0000 0.6015 -0.0107 -0.0011 0.0010 -0.0008 0.0001 -0.0001 0.0000 0.7968 -0.0083 -0.0086 0.0051 -0.0292 0.0323 -0.0035 0.0007 -0.0002 0.0001 -0.0001 0.0001 0.0073 -0.0038 -0.0308 -0.0040 -0.0049 -0.0098 22. (1.69308) BD ( 2) C 4- C 5 ( 50.59%) 0.7113* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0013 0.0017 0.0001 0.0005 -0.9997 0.0059 0.0131 -0.0002 0.0014 -0.0014 0.0003 0.0005 -0.0104 -0.0006 -0.0004 -0.0001 0.0142 0.0063 -0.0104 -0.0004 0.0004 -0.0001 0.0008 0.0003 -0.0008 -0.0003 ( 49.41%) 0.7029* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0016 0.0012 0.0005 0.0002 -0.9995 -0.0134 -0.0174 0.0045 0.0000 0.0008 0.0006 0.0000 -0.0076 -0.0002 -0.0011 0.0000 -0.0177 -0.0040 -0.0085 -0.0003 -0.0004 0.0002 0.0004 -0.0001 -0.0009 0.0004 23. (1.98204) BD ( 1) C 4- C 14 ( 50.84%) 0.7130* C 4 s( 30.72%)p 2.25( 69.22%)d 0.00( 0.06%) 0.0000 0.5542 -0.0028 0.0011 -0.0004 0.0074 0.0007 -0.0002 -0.0002 0.4128 -0.0093 0.0002 -0.0001 -0.7223 -0.0061 -0.0023 -0.0001 -0.0001 0.0003 -0.0004 -0.0001 -0.0066 -0.0112 -0.0148 -0.0050 0.0126 -0.0042 ( 49.16%) 0.7011* C 14 s( 30.93%)p 2.23( 68.93%)d 0.00( 0.14%) 0.0000 0.5561 -0.0074 0.0000 -0.0009 -0.0137 -0.0003 0.0006 0.0001 -0.4028 0.0085 0.0030 0.0019 0.7258 -0.0010 -0.0086 -0.0039 0.0001 0.0002 -0.0014 0.0003 -0.0268 -0.0001 -0.0075 0.0002 0.0251 -0.0010 24. (1.97179) BD ( 1) C 5- C 6 ( 49.59%) 0.7042* C 5 s( 36.51%)p 1.74( 63.36%)d 0.00( 0.13%) 0.0000 0.6041 -0.0098 0.0018 -0.0004 -0.0060 -0.0011 -0.0001 0.0000 -0.4322 0.0327 -0.0008 -0.0017 0.6675 0.0102 -0.0101 0.0014 0.0005 -0.0001 -0.0004 0.0000 -0.0170 -0.0081 -0.0143 0.0028 0.0272 -0.0001 ( 50.41%) 0.7100* C 6 s( 34.28%)p 1.91( 65.63%)d 0.00( 0.09%) 0.0000 0.5855 -0.0011 0.0002 0.0002 -0.0008 0.0003 0.0002 -0.0004 0.3953 -0.0180 0.0060 -0.0004 -0.7067 -0.0163 -0.0041 0.0025 0.0000 0.0001 0.0007 0.0006 -0.0159 -0.0078 -0.0157 -0.0077 0.0157 -0.0027 25. (1.98029) BD ( 1) C 5- H 13 ( 60.02%) 0.7747* C 5 s( 27.12%)p 2.69( 72.83%)d 0.00( 0.04%) 0.0000 0.5205 0.0175 -0.0007 -0.0005 0.0049 -0.0004 0.0001 0.0000 -0.4199 -0.0012 0.0015 -0.0012 -0.7429 -0.0068 0.0042 0.0004 0.0000 -0.0001 -0.0003 0.0000 0.0080 0.0088 -0.0095 0.0034 0.0134 0.0040 ( 39.98%) 0.6323* H 13 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0017 -0.0012 -0.0002 0.0124 0.0235 26. (1.97179) BD ( 1) C 6- C 7 ( 50.41%) 0.7100* C 6 s( 34.28%)p 1.91( 65.63%)d 0.00( 0.09%) 0.0000 0.5855 -0.0011 0.0002 0.0002 -0.0004 0.0003 0.0002 -0.0004 0.3953 -0.0180 0.0060 -0.0004 0.7067 0.0163 0.0041 -0.0025 0.0000 0.0001 -0.0008 -0.0006 0.0159 0.0078 -0.0157 -0.0077 0.0157 -0.0027 ( 49.59%) 0.7042* C 7 s( 36.51%)p 1.74( 63.36%)d 0.00( 0.13%) 0.0000 0.6041 -0.0098 0.0018 -0.0004 -0.0063 -0.0011 -0.0001 0.0000 -0.4322 0.0327 -0.0008 -0.0017 -0.6675 -0.0102 0.0101 -0.0014 0.0004 -0.0002 0.0004 0.0000 0.0170 0.0081 -0.0143 0.0028 0.0272 -0.0001 27. (1.66795) BD ( 2) C 6- C 7 ( 49.90%) 0.7064* C 6 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0079 0.0017 -0.0007 -0.0002 0.9996 -0.0110 -0.0120 0.0005 -0.0100 0.0001 0.0001 -0.0003 -0.0002 -0.0005 0.0006 -0.0006 0.0153 -0.0017 0.0079 -0.0037 -0.0003 0.0003 0.0008 0.0004 -0.0010 -0.0004 ( 50.10%) 0.7078* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0027 0.0005 0.0007 -0.0003 0.9996 0.0099 0.0164 -0.0051 -0.0016 0.0004 -0.0004 0.0004 -0.0059 -0.0005 -0.0021 0.0000 0.0010 -0.0027 -0.0177 -0.0039 0.0002 0.0001 0.0001 -0.0003 0.0009 -0.0003 28. (1.98286) BD ( 1) C 6- C 9 ( 50.97%) 0.7140* C 6 s( 31.26%)p 2.20( 68.69%)d 0.00( 0.05%) 0.0000 0.5591 0.0012 -0.0007 -0.0005 -0.0127 0.0001 -0.0005 0.0009 -0.8287 0.0025 -0.0039 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0014 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0189 0.0018 -0.0018 0.0117 ( 49.03%) 0.7002* C 9 s( 31.08%)p 2.21( 68.82%)d 0.00( 0.10%) 0.0000 0.5574 0.0095 0.0000 0.0007 0.0208 -0.0005 0.0011 0.0000 0.8292 -0.0045 -0.0101 0.0054 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0005 -0.0150 0.0007 29. (1.98029) BD ( 1) C 7- H 8 ( 60.02%) 0.7747* C 7 s( 27.12%)p 2.69( 72.83%)d 0.00( 0.04%) 0.0000 0.5205 0.0175 -0.0007 -0.0005 0.0023 -0.0004 0.0000 0.0000 -0.4199 -0.0012 0.0015 -0.0012 0.7429 0.0068 -0.0042 -0.0004 0.0000 -0.0001 0.0004 0.0000 -0.0080 -0.0088 -0.0095 0.0034 0.0134 0.0040 ( 39.98%) 0.6323* H 8 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0017 -0.0012 -0.0002 0.0124 -0.0235 30. (1.98745) BD ( 1) C 9- H 10 ( 60.13%) 0.7754* C 9 s( 23.08%)p 3.33( 76.84%)d 0.00( 0.08%) 0.0000 0.4805 -0.0023 0.0001 -0.0006 0.3976 0.0013 0.0014 0.0006 -0.3325 0.0137 -0.0030 0.0001 -0.7067 -0.0103 -0.0005 0.0011 -0.0070 0.0013 -0.0194 0.0005 0.0103 -0.0034 0.0024 -0.0007 0.0154 -0.0005 ( 39.87%) 0.6314* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0009 -0.0003 -0.0112 0.0094 0.0191 31. (1.98745) BD ( 1) C 9- H 11 ( 60.13%) 0.7754* C 9 s( 23.08%)p 3.33( 76.84%)d 0.00( 0.08%) 0.0000 0.4805 -0.0023 0.0001 -0.0006 0.3976 0.0013 0.0014 0.0006 -0.3325 0.0137 -0.0030 0.0001 0.7067 0.0103 0.0005 -0.0011 -0.0070 0.0013 0.0194 -0.0005 -0.0103 0.0034 0.0024 -0.0007 0.0154 -0.0005 ( 39.87%) 0.6314* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0009 -0.0003 -0.0112 0.0094 -0.0191 32. (1.97873) BD ( 1) C 9- H 12 ( 60.27%) 0.7764* C 9 s( 22.72%)p 3.40( 77.20%)d 0.00( 0.08%) 0.0000 0.4767 -0.0040 -0.0001 0.0007 -0.8260 -0.0044 -0.0040 -0.0015 -0.2992 0.0136 -0.0023 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0133 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0206 -0.0012 -0.0138 0.0006 ( 39.73%) 0.6303* H 12 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0023 -0.0002 0.0238 0.0084 0.0000 33. (1.98032) BD ( 1) C 14- H 15 ( 59.94%) 0.7742* C 14 s( 22.65%)p 3.41( 77.25%)d 0.00( 0.10%) 0.0000 0.4759 0.0032 -0.0001 0.0002 -0.7138 -0.0003 -0.0017 -0.0010 0.5030 0.0014 0.0016 0.0003 -0.0982 0.0191 -0.0024 -0.0001 -0.0265 -0.0007 0.0003 0.0026 0.0003 -0.0014 0.0096 0.0005 -0.0147 -0.0015 ( 40.06%) 0.6330* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0026 -0.0002 0.0206 -0.0125 0.0047 34. (1.98133) BD ( 1) C 14- H 16 ( 60.52%) 0.7780* C 14 s( 22.95%)p 3.35( 76.95%)d 0.00( 0.10%) 0.0000 0.4791 0.0038 0.0001 0.0004 0.6987 -0.0001 0.0018 0.0013 0.5265 0.0015 0.0012 0.0006 -0.0610 0.0171 -0.0023 -0.0001 0.0268 0.0010 0.0008 -0.0017 0.0013 -0.0011 0.0076 0.0005 -0.0150 -0.0015 ( 39.48%) 0.6283* H 16 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0028 -0.0002 -0.0199 -0.0139 0.0021 35. (1.98939) BD ( 1) C 14- H 17 ( 60.57%) 0.7783* C 14 s( 23.44%)p 3.26( 76.48%)d 0.00( 0.08%) 0.0000 0.4841 -0.0009 0.0001 0.0002 0.0260 -0.0003 0.0002 -0.0002 -0.5530 -0.0189 0.0002 -0.0001 -0.6767 0.0048 -0.0045 -0.0004 -0.0011 0.0000 -0.0001 -0.0006 0.0237 0.0037 -0.0139 0.0013 0.0063 0.0029 ( 39.43%) 0.6279* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 -0.0005 -0.0004 -0.0007 0.0144 0.0183 36. (1.98695) BD ( 1) N 18- H 19 ( 68.89%) 0.8300* N 18 s( 24.91%)p 3.01( 74.91%)d 0.01( 0.18%) 0.0000 0.4991 -0.0024 0.0018 0.0003 -0.3091 -0.0003 0.0001 0.0020 0.3925 -0.0268 0.0071 -0.0013 0.7060 -0.0157 0.0022 -0.0026 -0.0140 -0.0003 -0.0340 0.0006 0.0079 0.0049 0.0043 0.0007 0.0177 -0.0009 ( 31.11%) 0.5577* H 19 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0025 -0.0006 0.0076 -0.0108 -0.0215 37. (1.98695) BD ( 1) N 18- H 20 ( 68.89%) 0.8300* N 18 s( 24.91%)p 3.01( 74.91%)d 0.01( 0.18%) 0.0000 0.4991 -0.0024 0.0018 0.0003 -0.3091 -0.0003 0.0001 0.0020 0.3925 -0.0268 0.0071 -0.0013 -0.7060 0.0157 -0.0022 0.0026 -0.0140 -0.0003 0.0340 -0.0006 -0.0079 -0.0049 0.0043 0.0007 0.0177 -0.0009 ( 31.11%) 0.5577* H 20 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0025 -0.0006 0.0076 -0.0108 0.0215 ---------------- non-Lewis ---------------------------------------------------- 38. (0.01549) BD*( 1) C 1- C 2 ( 50.84%) 0.7130* C 1 s( 30.93%)p 2.23( 68.93%)d 0.00( 0.14%) 0.0000 0.5561 -0.0074 0.0000 -0.0009 -0.0137 -0.0003 0.0006 0.0001 -0.4028 0.0085 0.0030 0.0019 -0.7258 0.0010 0.0086 0.0039 0.0001 0.0002 0.0014 -0.0003 0.0268 0.0001 -0.0075 0.0002 0.0251 -0.0010 ( 49.16%) -0.7011* C 2 s( 30.72%)p 2.25( 69.22%)d 0.00( 0.06%) 0.0000 0.5542 -0.0028 0.0011 -0.0005 0.0084 0.0007 -0.0002 -0.0002 0.4128 -0.0093 0.0002 -0.0001 0.7223 0.0061 0.0023 0.0001 -0.0001 0.0003 0.0004 0.0001 0.0066 0.0112 -0.0148 -0.0050 0.0126 -0.0042 39. (0.01169) BD*( 1) C 1- H 21 ( 39.48%) 0.6283* C 1 s( 22.95%)p 3.35( 76.95%)d 0.00( 0.10%) 0.0000 -0.4791 -0.0038 -0.0001 -0.0004 -0.6987 0.0001 -0.0018 -0.0013 -0.5265 -0.0015 -0.0012 -0.0006 -0.0610 0.0171 -0.0023 -0.0001 -0.0268 -0.0010 0.0008 -0.0017 0.0013 -0.0011 -0.0076 -0.0005 0.0150 0.0015 ( 60.52%) -0.7780* H 21 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0028 0.0002 0.0199 0.0139 0.0021 40. (0.01216) BD*( 1) C 1- H 22 ( 40.06%) 0.6330* C 1 s( 22.65%)p 3.41( 77.25%)d 0.00( 0.10%) 0.0000 -0.4759 -0.0032 0.0001 -0.0002 0.7138 0.0003 0.0017 0.0010 -0.5030 -0.0014 -0.0016 -0.0003 -0.0982 0.0191 -0.0024 -0.0001 0.0265 0.0007 0.0003 0.0026 0.0003 -0.0014 -0.0096 -0.0005 0.0147 0.0015 ( 59.94%) -0.7742* H 22 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0026 0.0002 -0.0206 0.0125 0.0047 41. (0.00492) BD*( 1) C 1- H 23 ( 39.43%) 0.6279* C 1 s( 23.44%)p 3.26( 76.48%)d 0.00( 0.08%) 0.0000 -0.4841 0.0009 -0.0001 -0.0002 -0.0260 0.0003 -0.0002 0.0002 0.5530 0.0189 -0.0002 0.0001 -0.6767 0.0048 -0.0045 -0.0004 0.0011 0.0000 -0.0001 -0.0006 0.0237 0.0037 0.0139 -0.0013 -0.0063 -0.0029 ( 60.57%) -0.7783* H 23 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0005 0.0004 0.0007 -0.0144 0.0183 42. (0.03029) BD*( 1) C 2- C 3 ( 50.58%) 0.7112* C 2 s( 33.61%)p 1.97( 66.30%)d 0.00( 0.09%) 0.0000 -0.5797 -0.0061 0.0003 -0.0008 0.0109 0.0002 0.0000 -0.0003 -0.4304 -0.0112 -0.0032 0.0007 0.6909 -0.0111 0.0076 0.0003 0.0002 0.0000 -0.0004 0.0000 0.0115 0.0117 0.0119 0.0019 -0.0206 0.0035 ( 49.42%) -0.7030* C 3 s( 36.15%)p 1.76( 63.78%)d 0.00( 0.07%) 0.0000 -0.6013 -0.0062 -0.0008 0.0002 0.0039 0.0005 0.0002 -0.0002 0.3708 0.0214 -0.0018 0.0021 -0.7069 -0.0056 -0.0038 -0.0069 0.0004 0.0000 -0.0004 0.0000 0.0147 -0.0055 0.0089 0.0056 -0.0184 0.0015 43. (0.41286) BD*( 2) C 2- C 3 ( 48.15%) 0.6939* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0033 -0.0034 0.0009 -0.0004 0.9996 -0.0076 -0.0099 -0.0019 -0.0010 0.0018 -0.0002 -0.0005 -0.0136 -0.0034 -0.0015 -0.0013 -0.0003 0.0013 -0.0191 -0.0041 0.0007 -0.0001 -0.0020 -0.0010 0.0006 -0.0002 ( 51.85%) -0.7201* C 3 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0082 -0.0046 -0.0005 -0.0011 0.9994 0.0074 0.0030 -0.0118 -0.0196 -0.0065 0.0010 -0.0024 0.0021 -0.0004 -0.0004 0.0005 -0.0164 -0.0015 0.0099 -0.0015 0.0000 0.0001 -0.0006 -0.0007 0.0012 0.0011 44. (0.01974) BD*( 1) C 2- C 7 ( 49.00%) 0.7000* C 2 s( 35.50%)p 1.81( 64.43%)d 0.00( 0.07%) 0.0000 -0.5958 0.0039 0.0009 0.0002 0.0027 -0.0002 -0.0001 -0.0001 0.8023 0.0061 0.0069 -0.0013 -0.0007 -0.0225 0.0010 0.0020 -0.0001 0.0001 -0.0003 0.0001 -0.0065 0.0014 0.0218 -0.0070 -0.0005 -0.0121 ( 51.00%) -0.7142* C 7 s( 36.20%)p 1.76( 63.69%)d 0.00( 0.12%) 0.0000 -0.6015 0.0107 0.0011 -0.0010 0.0002 -0.0001 0.0001 0.0000 -0.7968 0.0083 0.0086 -0.0051 -0.0292 0.0323 -0.0035 0.0007 0.0002 -0.0001 -0.0001 0.0001 0.0073 -0.0038 0.0308 0.0040 0.0049 0.0098 45. (0.03027) BD*( 1) C 3- C 4 ( 49.42%) 0.7030* C 3 s( 36.15%)p 1.76( 63.78%)d 0.00( 0.07%) 0.0000 0.6012 0.0062 0.0008 -0.0002 -0.0009 -0.0004 -0.0002 0.0002 -0.3709 -0.0214 0.0018 -0.0021 -0.7069 -0.0056 -0.0038 -0.0069 -0.0004 0.0000 -0.0004 0.0000 0.0147 -0.0055 -0.0089 -0.0056 0.0184 -0.0015 ( 50.58%) -0.7112* C 4 s( 33.61%)p 1.97( 66.30%)d 0.00( 0.09%) 0.0000 0.5797 0.0061 -0.0003 0.0008 -0.0073 -0.0003 0.0000 0.0003 0.4304 0.0112 0.0032 -0.0007 0.6910 -0.0111 0.0076 0.0003 -0.0003 -0.0001 -0.0004 0.0000 0.0115 0.0117 -0.0119 -0.0019 0.0206 -0.0035 46. (0.01891) BD*( 1) C 3- N 18 ( 59.75%) 0.7730* C 3 s( 27.41%)p 2.65( 72.49%)d 0.00( 0.10%) 0.0000 0.5232 -0.0190 -0.0015 0.0007 0.0206 -0.0071 0.0020 0.0001 0.8503 -0.0375 0.0006 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0040 0.0001 0.0000 0.0000 0.0000 -0.0260 0.0045 -0.0008 0.0166 ( 40.25%) -0.6344* N 18 s( 37.02%)p 1.70( 62.80%)d 0.00( 0.17%) 0.0000 0.6084 0.0045 -0.0007 -0.0010 -0.0258 0.0003 0.0045 0.0003 -0.7918 0.0150 0.0121 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0152 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0369 -0.0018 -0.0118 0.0039 47. (0.01973) BD*( 1) C 4- C 5 ( 49.00%) 0.7000* C 4 s( 35.50%)p 1.81( 64.43%)d 0.00( 0.07%) 0.0000 -0.5958 0.0039 0.0009 0.0002 0.0019 -0.0002 -0.0001 -0.0001 0.8023 0.0061 0.0069 -0.0013 0.0007 0.0225 -0.0010 -0.0020 -0.0001 0.0001 0.0003 -0.0001 0.0065 -0.0014 0.0218 -0.0070 -0.0005 -0.0121 ( 51.00%) -0.7142* C 5 s( 36.20%)p 1.76( 63.69%)d 0.00( 0.12%) 0.0000 -0.6015 0.0107 0.0011 -0.0010 0.0008 -0.0001 0.0001 0.0000 -0.7968 0.0083 0.0086 -0.0051 0.0292 -0.0323 0.0035 -0.0007 0.0002 -0.0001 0.0001 -0.0001 -0.0073 0.0038 0.0308 0.0040 0.0049 0.0098 48. (0.37054) BD*( 2) C 4- C 5 ( 49.41%) 0.7029* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0013 0.0017 0.0001 0.0005 -0.9997 0.0059 0.0131 -0.0002 0.0014 -0.0014 0.0003 0.0005 -0.0104 -0.0006 -0.0004 -0.0001 0.0142 0.0063 -0.0104 -0.0004 0.0004 -0.0001 0.0008 0.0003 -0.0008 -0.0003 ( 50.59%) -0.7113* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0016 0.0012 0.0005 0.0002 -0.9995 -0.0134 -0.0174 0.0045 0.0000 0.0008 0.0006 0.0000 -0.0076 -0.0002 -0.0011 0.0000 -0.0177 -0.0040 -0.0085 -0.0003 -0.0004 0.0002 0.0004 -0.0001 -0.0009 0.0004 49. (0.01549) BD*( 1) C 4- C 14 ( 49.16%) 0.7011* C 4 s( 30.72%)p 2.25( 69.22%)d 0.00( 0.06%) 0.0000 -0.5542 0.0028 -0.0011 0.0004 -0.0074 -0.0007 0.0002 0.0002 -0.4128 0.0093 -0.0002 0.0001 0.7223 0.0061 0.0023 0.0001 0.0001 -0.0003 0.0004 0.0001 0.0066 0.0112 0.0148 0.0050 -0.0126 0.0042 ( 50.84%) -0.7130* C 14 s( 30.93%)p 2.23( 68.93%)d 0.00( 0.14%) 0.0000 -0.5561 0.0074 0.0000 0.0009 0.0137 0.0003 -0.0006 -0.0001 0.4028 -0.0085 -0.0030 -0.0019 -0.7258 0.0010 0.0086 0.0039 -0.0001 -0.0002 0.0014 -0.0003 0.0268 0.0001 0.0075 -0.0002 -0.0251 0.0010 50. (0.02309) BD*( 1) C 5- C 6 ( 50.41%) 0.7100* C 5 s( 36.51%)p 1.74( 63.36%)d 0.00( 0.13%) 0.0000 0.6041 -0.0098 0.0018 -0.0004 -0.0060 -0.0011 -0.0001 0.0000 -0.4322 0.0327 -0.0008 -0.0017 0.6675 0.0102 -0.0101 0.0014 0.0005 -0.0001 -0.0004 0.0000 -0.0170 -0.0081 -0.0143 0.0028 0.0272 -0.0001 ( 49.59%) -0.7042* C 6 s( 34.28%)p 1.91( 65.63%)d 0.00( 0.09%) 0.0000 0.5855 -0.0011 0.0002 0.0002 -0.0008 0.0003 0.0002 -0.0004 0.3953 -0.0180 0.0060 -0.0004 -0.7067 -0.0163 -0.0041 0.0025 0.0000 0.0001 0.0007 0.0006 -0.0159 -0.0078 -0.0157 -0.0077 0.0157 -0.0027 51. (0.01558) BD*( 1) C 5- H 13 ( 39.98%) 0.6323* C 5 s( 27.12%)p 2.69( 72.83%)d 0.00( 0.04%) 0.0000 -0.5205 -0.0175 0.0007 0.0005 -0.0049 0.0004 -0.0001 0.0000 0.4199 0.0012 -0.0015 0.0012 0.7429 0.0068 -0.0042 -0.0004 0.0000 0.0001 0.0003 0.0000 -0.0080 -0.0088 0.0095 -0.0034 -0.0134 -0.0040 ( 60.02%) -0.7747* H 13 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0017 0.0012 0.0002 -0.0124 -0.0235 52. (0.02309) BD*( 1) C 6- C 7 ( 49.59%) 0.7042* C 6 s( 34.28%)p 1.91( 65.63%)d 0.00( 0.09%) 0.0000 -0.5855 0.0011 -0.0002 -0.0002 0.0004 -0.0003 -0.0002 0.0004 -0.3953 0.0180 -0.0060 0.0004 -0.7067 -0.0163 -0.0041 0.0025 0.0000 -0.0001 0.0008 0.0006 -0.0159 -0.0078 0.0157 0.0077 -0.0157 0.0027 ( 50.41%) -0.7100* C 7 s( 36.51%)p 1.74( 63.36%)d 0.00( 0.13%) 0.0000 -0.6041 0.0098 -0.0018 0.0004 0.0063 0.0011 0.0001 0.0000 0.4322 -0.0327 0.0008 0.0017 0.6675 0.0102 -0.0101 0.0014 -0.0004 0.0002 -0.0004 0.0000 -0.0170 -0.0081 0.0143 -0.0028 -0.0272 0.0001 53. (0.37752) BD*( 2) C 6- C 7 ( 50.10%) 0.7078* C 6 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 0.0079 0.0017 -0.0007 -0.0002 0.9996 -0.0110 -0.0120 0.0005 -0.0100 0.0001 0.0001 -0.0003 -0.0002 -0.0005 0.0006 -0.0006 0.0153 -0.0017 0.0079 -0.0037 -0.0003 0.0003 0.0008 0.0004 -0.0010 -0.0004 ( 49.90%) -0.7064* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0027 0.0005 0.0007 -0.0003 0.9996 0.0099 0.0164 -0.0051 -0.0016 0.0004 -0.0004 0.0004 -0.0059 -0.0005 -0.0021 0.0000 0.0010 -0.0027 -0.0177 -0.0039 0.0002 0.0001 0.0001 -0.0003 0.0009 -0.0003 54. (0.01559) BD*( 1) C 6- C 9 ( 49.03%) 0.7002* C 6 s( 31.26%)p 2.20( 68.69%)d 0.00( 0.05%) 0.0000 -0.5591 -0.0012 0.0007 0.0005 0.0127 -0.0001 0.0005 -0.0009 0.8287 -0.0025 0.0039 0.0045 0.0000 0.0000 0.0000 0.0000 -0.0014 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0189 -0.0018 0.0018 -0.0117 ( 50.97%) -0.7140* C 9 s( 31.08%)p 2.21( 68.82%)d 0.00( 0.10%) 0.0000 -0.5574 -0.0095 0.0000 -0.0007 -0.0208 0.0005 -0.0011 0.0000 -0.8292 0.0045 0.0101 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0001 0.0000 0.0000 0.0000 0.0000 0.0273 -0.0005 0.0150 -0.0007 55. (0.01557) BD*( 1) C 7- H 8 ( 39.98%) 0.6323* C 7 s( 27.12%)p 2.69( 72.83%)d 0.00( 0.04%) 0.0000 -0.5205 -0.0175 0.0007 0.0005 -0.0023 0.0004 0.0000 0.0000 0.4199 0.0012 -0.0015 0.0012 -0.7429 -0.0068 0.0042 0.0004 0.0000 0.0001 -0.0004 0.0000 0.0080 0.0088 0.0095 -0.0034 -0.0134 -0.0040 ( 60.02%) -0.7747* H 8 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0017 0.0012 0.0002 -0.0124 0.0235 56. (0.00581) BD*( 1) C 9- H 10 ( 39.87%) 0.6314* C 9 s( 23.08%)p 3.33( 76.84%)d 0.00( 0.08%) 0.0000 -0.4805 0.0023 -0.0001 0.0006 -0.3976 -0.0013 -0.0014 -0.0006 0.3325 -0.0137 0.0030 -0.0001 0.7067 0.0103 0.0005 -0.0011 0.0070 -0.0013 0.0194 -0.0005 -0.0103 0.0034 -0.0024 0.0007 -0.0154 0.0005 ( 60.13%) -0.7754* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0009 0.0003 0.0112 -0.0094 -0.0191 57. (0.00581) BD*( 1) C 9- H 11 ( 39.87%) 0.6314* C 9 s( 23.08%)p 3.33( 76.84%)d 0.00( 0.08%) 0.0000 -0.4805 0.0023 -0.0001 0.0006 -0.3976 -0.0013 -0.0014 -0.0006 0.3325 -0.0137 0.0030 -0.0001 -0.7067 -0.0103 -0.0005 0.0011 0.0070 -0.0013 -0.0194 0.0005 0.0103 -0.0034 -0.0024 0.0007 -0.0154 0.0005 ( 60.13%) -0.7754* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0009 0.0003 0.0112 -0.0094 0.0191 58. (0.01236) BD*( 1) C 9- H 12 ( 39.73%) 0.6303* C 9 s( 22.72%)p 3.40( 77.20%)d 0.00( 0.08%) 0.0000 -0.4767 0.0040 0.0001 -0.0007 0.8260 0.0044 0.0040 0.0015 0.2992 -0.0136 0.0023 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0133 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0206 0.0012 0.0138 -0.0006 ( 60.27%) -0.7764* H 12 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0023 0.0002 -0.0238 -0.0084 0.0000 59. (0.01216) BD*( 1) C 14- H 15 ( 40.06%) 0.6330* C 14 s( 22.65%)p 3.41( 77.25%)d 0.00( 0.10%) 0.0000 -0.4759 -0.0032 0.0001 -0.0002 0.7138 0.0003 0.0017 0.0010 -0.5030 -0.0014 -0.0016 -0.0003 0.0982 -0.0191 0.0024 0.0001 0.0265 0.0007 -0.0003 -0.0026 -0.0003 0.0014 -0.0096 -0.0005 0.0147 0.0015 ( 59.94%) -0.7742* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0026 0.0002 -0.0206 0.0125 -0.0047 60. (0.01169) BD*( 1) C 14- H 16 ( 39.48%) 0.6283* C 14 s( 22.95%)p 3.35( 76.95%)d 0.00( 0.10%) 0.0000 -0.4791 -0.0038 -0.0001 -0.0004 -0.6987 0.0001 -0.0018 -0.0013 -0.5265 -0.0015 -0.0012 -0.0006 0.0610 -0.0171 0.0023 0.0001 -0.0268 -0.0010 -0.0008 0.0017 -0.0013 0.0011 -0.0076 -0.0005 0.0150 0.0015 ( 60.52%) -0.7780* H 16 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0028 0.0002 0.0199 0.0139 -0.0021 61. (0.00492) BD*( 1) C 14- H 17 ( 39.43%) 0.6279* C 14 s( 23.44%)p 3.26( 76.48%)d 0.00( 0.08%) 0.0000 -0.4841 0.0009 -0.0001 -0.0002 -0.0260 0.0003 -0.0002 0.0002 0.5530 0.0189 -0.0002 0.0001 0.6767 -0.0048 0.0045 0.0004 0.0011 0.0000 0.0001 0.0006 -0.0237 -0.0037 0.0139 -0.0013 -0.0063 -0.0029 ( 60.57%) -0.7783* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 0.0005 0.0004 0.0007 -0.0144 -0.0183 62. (0.00834) BD*( 1) N 18- H 19 ( 31.11%) 0.5577* N 18 s( 24.91%)p 3.01( 74.91%)d 0.01( 0.18%) 0.0000 -0.4991 0.0024 -0.0018 -0.0003 0.3091 0.0003 -0.0001 -0.0020 -0.3925 0.0268 -0.0071 0.0013 -0.7060 0.0157 -0.0022 0.0026 0.0140 0.0003 0.0340 -0.0006 -0.0079 -0.0049 -0.0043 -0.0007 -0.0177 0.0009 ( 68.89%) -0.8300* H 19 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0025 0.0006 -0.0076 0.0108 0.0215 63. (0.00834) BD*( 1) N 18- H 20 ( 31.11%) 0.5577* N 18 s( 24.91%)p 3.01( 74.91%)d 0.01( 0.18%) 0.0000 -0.4991 0.0024 -0.0018 -0.0003 0.3091 0.0003 -0.0001 -0.0020 -0.3925 0.0268 -0.0071 0.0013 0.7060 -0.0157 0.0022 -0.0026 0.0140 0.0003 -0.0340 0.0006 0.0079 0.0049 -0.0043 -0.0007 -0.0177 0.0009 ( 68.89%) -0.8300* H 20 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0025 0.0006 -0.0076 0.0108 -0.0215 64. (0.00256) RY ( 1) C 1 s( 0.85%)p99.99( 95.79%)d 3.97( 3.37%) 0.0000 0.0062 0.0913 0.0074 -0.0067 -0.0011 -0.0099 0.0013 0.0021 0.0143 -0.8681 0.0560 0.0150 -0.0140 0.4462 -0.0360 0.0062 -0.0029 -0.0017 0.0063 -0.0017 -0.0094 -0.1132 0.0599 0.0163 0.0270 0.1269 65. (0.00097) RY ( 2) C 1 s( 3.45%)p17.46( 60.31%)d10.49( 36.24%) 0.0000 -0.0036 0.1848 -0.0158 -0.0107 -0.0074 0.6713 0.3074 -0.0127 -0.0063 -0.0890 -0.0193 -0.0011 -0.0031 -0.2189 -0.0378 -0.0093 0.1792 0.2145 0.5250 -0.0101 0.0361 -0.0279 0.0350 -0.0158 -0.0621 0.0340 66. (0.00062) RY ( 3) C 1 s( 28.45%)p 2.03( 57.73%)d 0.49( 13.82%) 0.0000 -0.0124 0.5319 -0.0198 -0.0309 0.0030 -0.1737 -0.0942 -0.0017 -0.0176 -0.2664 0.0190 -0.0014 -0.0124 -0.6786 -0.0515 -0.0579 -0.0536 -0.0832 -0.2318 0.0371 0.1207 -0.0732 -0.0118 0.0268 -0.1796 0.1422 67. (0.00029) RY ( 4) C 1 s( 7.39%)p 4.55( 33.60%)d 7.99( 59.01%) 0.0000 -0.0029 0.2697 -0.0053 0.0332 -0.0019 0.0528 0.0044 -0.0144 0.0175 0.1071 0.2897 -0.1686 0.0220 0.1722 0.3423 -0.2481 0.0429 -0.0174 -0.0128 0.0238 0.4453 -0.2044 -0.4063 0.2630 0.3158 -0.1151 68. (0.00020) RY ( 5) C 1 s( 4.04%)p 2.34( 9.45%)d21.41( 86.51%) 0.0000 -0.0019 0.1975 -0.0220 0.0302 0.0005 0.0151 0.0021 -0.0006 0.0026 -0.0429 -0.1398 -0.0395 0.0110 -0.0591 0.2124 -0.1501 0.0154 -0.0186 -0.0670 0.0343 0.0355 0.1581 0.5562 -0.3421 0.5719 -0.2813 69. (0.00009) RY ( 6) C 1 s( 3.17%)p11.46( 36.37%)d19.04( 60.46%) 70. (0.00007) RY ( 7) C 1 s( 24.01%)p 1.38( 33.20%)d 1.78( 42.79%) 71. (0.00004) RY ( 8) C 1 s( 10.75%)p 1.37( 14.75%)d 6.93( 74.50%) 72. (0.00002) RY ( 9) C 1 s( 8.33%)p 4.38( 36.46%)d 6.63( 55.21%) 73. (0.00002) RY (10) C 1 s( 4.66%)p15.05( 70.05%)d 5.43( 25.29%) 74. (0.00001) RY (11) C 1 s( 4.60%)p 9.28( 42.67%)d11.47( 52.74%) 75. (0.00001) RY (12) C 1 s( 5.95%)p10.71( 63.71%)d 5.10( 30.34%) 76. (0.00001) RY (13) C 1 s( 43.41%)p 0.55( 23.67%)d 0.76( 32.92%) 77. (0.00000) RY (14) C 1 s( 48.12%)p 0.68( 32.93%)d 0.39( 18.94%) 78. (0.00000) RY (15) C 1 s( 24.12%)p 2.70( 65.18%)d 0.44( 10.70%) 79. (0.00000) RY (16) C 1 s( 55.79%)p 0.72( 40.20%)d 0.07( 4.01%) 80. (0.00000) RY (17) C 1 s( 1.03%)p54.76( 56.25%)d41.59( 42.72%) 81. (0.00000) RY (18) C 1 s( 1.13%)p17.87( 20.22%)d69.48( 78.64%) 82. (0.00000) RY (19) C 1 s( 0.09%)p22.61( 2.06%)d99.99( 97.85%) 83. (0.00000) RY (20) C 1 s( 1.69%)p 9.37( 15.84%)d48.80( 82.47%) 84. (0.00000) RY (21) C 1 s( 18.18%)p 1.95( 35.53%)d 2.55( 46.29%) 85. (0.00000) RY (22) C 1 s( 0.84%)p64.43( 54.41%)d52.99( 44.75%) 86. (0.00471) RY ( 1) C 2 s( 0.87%)p94.68( 82.66%)d18.87( 16.47%) 0.0000 -0.0143 -0.0481 0.0775 0.0141 0.0016 -0.0196 0.0035 0.0038 0.0078 0.5327 0.0063 -0.0133 0.0127 0.7350 -0.0405 -0.0110 -0.0127 -0.0056 -0.0004 0.0072 0.2149 -0.2976 0.1051 0.0868 0.0153 0.1044 87. (0.00296) RY ( 2) C 2 s( 0.37%)p99.99( 89.01%)d28.99( 10.62%) 0.0000 0.0123 -0.0143 0.0572 -0.0058 -0.0040 -0.0432 0.0155 -0.0058 -0.0068 0.7726 -0.0163 -0.0514 0.0077 -0.5362 -0.0024 -0.0240 0.0123 0.0150 -0.0310 0.0005 -0.0369 0.1659 -0.0262 0.1100 0.0350 0.2490 88. (0.00163) RY ( 3) C 2 s( 0.27%)p99.99( 91.67%)d29.99( 8.06%) 0.0000 0.0001 0.0487 0.0175 -0.0035 0.0076 0.9424 -0.0272 -0.1495 0.0003 0.0572 0.0104 0.0254 -0.0001 0.0144 0.0266 0.0213 0.1109 0.0732 -0.0061 0.2353 -0.0388 0.0194 -0.0342 -0.0062 -0.0666 0.0011 89. (0.00073) RY ( 4) C 2 s( 20.11%)p 0.78( 15.66%)d 3.19( 64.22%) 0.0000 0.0015 0.4396 0.0880 -0.0112 0.0072 -0.0231 -0.0890 0.0756 0.0005 0.1034 -0.1086 -0.1736 0.0025 0.2086 0.1981 0.0839 -0.3991 -0.2013 0.2626 0.0594 -0.4344 0.2904 -0.0449 0.0260 -0.3000 -0.0641 90. (0.00060) RY ( 5) C 2 s( 5.35%)p 1.83( 9.78%)d15.86( 84.86%) 0.0000 -0.0023 0.1809 0.1440 -0.0075 -0.0071 -0.1102 0.1488 -0.0999 -0.0014 0.0877 0.0385 -0.1314 0.0031 0.1515 0.0404 -0.0500 0.5693 0.2979 -0.3781 -0.2005 -0.3292 0.1066 -0.1815 -0.1132 -0.2361 -0.1772 91. (0.00041) RY ( 6) C 2 s( 1.05%)p42.39( 44.57%)d51.71( 54.37%) 0.0000 0.0068 0.0981 0.0248 -0.0154 0.0000 -0.0022 0.0305 -0.0077 0.0113 -0.1634 -0.5969 0.1192 -0.0080 0.0841 0.2007 0.0050 0.1840 0.0995 -0.1146 -0.0456 0.1002 0.2841 0.3893 0.3374 0.0276 0.3576 92. (0.00026) RY ( 7) C 2 s( 33.18%)p 1.15( 38.22%)d 0.86( 28.60%) 0.0000 0.0105 0.5613 -0.1260 0.0275 0.0021 0.0026 -0.0211 0.0123 -0.0019 -0.0260 -0.0120 -0.3759 0.0042 -0.1819 -0.2590 0.3732 0.1378 0.0058 0.0425 -0.0544 0.3618 -0.2736 0.1567 0.0938 -0.1375 -0.0640 93. (0.00018) RY ( 8) C 2 s( 0.37%)p45.20( 16.71%)d99.99( 82.92%) 0.0000 -0.0011 -0.0326 0.0498 -0.0124 0.0117 -0.0811 -0.1944 0.3380 -0.0001 0.0130 0.0324 0.0537 0.0001 0.0089 0.0424 -0.0484 0.5742 0.0300 0.6624 0.2379 -0.0442 0.0099 -0.0196 -0.0125 0.0128 0.0208 94. (0.00012) RY ( 9) C 2 s( 8.23%)p 8.56( 70.52%)d 2.58( 21.25%) 0.0000 -0.0050 0.1852 0.2136 -0.0488 -0.0007 -0.0542 -0.0040 0.0310 -0.0046 -0.0094 -0.2261 0.2103 0.0101 0.0072 -0.7516 -0.2017 -0.1084 0.1756 -0.0339 0.2802 -0.2490 -0.0345 0.0439 0.0311 0.1455 -0.0548 95. (0.00011) RY (10) C 2 s( 16.43%)p 1.51( 24.80%)d 3.58( 58.77%) 0.0000 -0.0185 0.3809 -0.0849 -0.1081 -0.0007 -0.0652 0.0148 0.0198 -0.0050 -0.0303 -0.0661 -0.1961 0.0038 0.0098 0.3638 -0.2586 -0.0577 0.1947 -0.1026 0.3089 0.0367 -0.1764 -0.2907 -0.0978 0.5489 0.1128 96. (0.00010) RY (11) C 2 s( 0.65%)p45.54( 29.51%)d99.99( 69.85%) 97. (0.00007) RY (12) C 2 s( 12.87%)p 1.50( 19.35%)d 5.27( 67.78%) 98. (0.00004) RY (13) C 2 s( 65.15%)p 0.31( 20.46%)d 0.22( 14.38%) 99. (0.00003) RY (14) C 2 s( 4.12%)p11.84( 48.85%)d11.40( 47.02%) 100. (0.00002) RY (15) C 2 s( 30.13%)p 0.83( 24.96%)d 1.49( 44.91%) 101. (0.00001) RY (16) C 2 s( 3.41%)p12.82( 43.70%)d15.52( 52.89%) 102. (0.00001) RY (17) C 2 s( 5.06%)p 9.83( 49.70%)d 8.95( 45.25%) 103. (0.00001) RY (18) C 2 s( 5.67%)p 3.21( 18.21%)d13.42( 76.12%) 104. (0.00000) RY (19) C 2 s( 3.28%)p13.40( 43.87%)d16.14( 52.85%) 105. (0.00000) RY (20) C 2 s( 3.06%)p 2.80( 8.58%)d28.84( 88.36%) 106. (0.00000) RY (21) C 2 s( 80.42%)p 0.14( 10.97%)d 0.11( 8.60%) 107. (0.00000) RY (22) C 2 s( 0.10%)p99.99( 98.33%)d15.04( 1.56%) 108. (0.00408) RY ( 1) C 3 s( 0.00%)p 1.00( 87.60%)d 0.14( 12.40%) 0.0000 -0.0001 -0.0001 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0012 0.0001 0.0000 -0.0116 0.9336 0.0620 0.0217 0.0001 -0.0001 0.0473 0.0529 -0.0458 0.3419 0.0001 -0.0002 0.0001 -0.0003 109. (0.00405) RY ( 2) C 3 s( 1.04%)p86.36( 90.16%)d 8.42( 8.79%) 0.0000 0.0424 0.0815 -0.0438 0.0089 0.0056 0.1422 -0.0224 -0.0120 0.0110 0.9364 -0.0564 -0.0247 0.0000 0.0010 -0.0001 0.0002 -0.0095 0.0523 0.0036 -0.0004 0.0000 0.0005 -0.0616 0.1471 -0.0574 0.2374 110. (0.00137) RY ( 3) C 3 s( 10.15%)p 2.62( 26.61%)d 6.23( 63.24%) 0.0000 0.0070 0.3154 -0.0392 0.0214 0.0113 0.4173 -0.1325 -0.0867 0.0107 -0.0484 -0.2458 -0.0614 0.0001 0.0044 0.0049 -0.0053 0.7324 0.0702 -0.0927 0.0117 0.0008 -0.0017 0.0330 -0.0698 -0.1540 -0.2294 111. (0.00101) RY ( 4) C 3 s( 7.18%)p 4.90( 35.20%)d 8.02( 57.62%) 0.0000 0.0105 0.2546 0.0633 -0.0536 -0.0118 0.5219 -0.0378 0.0120 0.0157 -0.0536 0.0876 -0.2588 -0.0001 -0.0051 -0.0061 0.0061 -0.5368 0.3108 0.1036 -0.0119 -0.0018 0.0021 0.2386 0.1250 -0.0913 -0.3158 112. (0.00062) RY ( 5) C 3 s( 0.00%)p 1.00( 2.37%)d41.25( 97.63%) 0.0000 0.0013 0.0055 0.0020 0.0036 -0.0075 -0.0522 -0.0035 -0.0109 -0.0005 0.0145 -0.0497 0.0237 -0.0015 -0.0466 -0.1034 0.0681 0.1138 -0.0361 0.9720 -0.0841 -0.0510 0.0134 -0.0285 -0.0378 -0.0610 -0.0388 113. (0.00055) RY ( 6) C 3 s( 6.99%)p 1.15( 8.04%)d12.16( 84.98%) 0.0000 -0.0181 0.2172 -0.1396 0.0538 -0.0019 0.2050 -0.0163 -0.0053 0.0050 -0.1814 0.0657 -0.0208 -0.0002 -0.0027 -0.0169 0.0071 0.1102 0.0589 0.0815 -0.0062 -0.0082 -0.0013 0.2114 0.2874 0.6486 0.5287 114. (0.00050) RY ( 7) C 3 s( 0.00%)p 1.00( 78.11%)d 0.28( 21.88%) 0.0000 -0.0001 0.0059 -0.0011 0.0011 -0.0006 -0.0019 -0.0002 -0.0009 0.0001 -0.0017 -0.0034 0.0012 0.0027 -0.1488 0.8620 -0.1260 0.0082 -0.0020 0.1072 0.0001 0.3506 0.2903 0.0036 0.0034 0.0052 0.0048 115. (0.00042) RY ( 8) C 3 s( 24.27%)p 1.15( 27.89%)d 1.97( 47.84%) 0.0000 0.0186 0.4167 0.2609 0.0265 0.0065 -0.4431 0.0464 -0.0092 0.0097 0.0244 -0.2752 0.0616 0.0000 0.0026 -0.0023 -0.0015 -0.0206 -0.2031 -0.0306 0.0014 0.0001 -0.0026 0.5153 0.3754 -0.1528 -0.0773 116. (0.00012) RY ( 9) C 3 s( 67.67%)p 0.14( 9.71%)d 0.33( 22.62%) 0.0000 -0.0076 0.5963 -0.5646 -0.0477 0.0009 -0.2721 0.0038 -0.0679 0.0114 0.0265 0.0598 -0.0713 0.0049 0.0347 -0.0685 -0.0544 -0.1481 -0.0778 -0.0148 -0.1101 0.1922 -0.0338 -0.2680 -0.2089 0.1020 -0.1481 117. (0.00012) RY (10) C 3 s( 4.25%)p 3.56( 15.12%)d18.99( 80.63%) 0.0000 -0.0018 0.1497 -0.1411 -0.0123 0.0008 -0.0686 0.0006 -0.0163 0.0028 0.0069 0.0179 -0.0178 -0.0198 -0.1312 0.2828 0.2190 -0.0413 -0.0201 -0.0002 0.4238 -0.7749 0.1231 -0.0660 -0.0506 0.0238 -0.0375 118. (0.00007) RY (11) C 3 s( 0.00%)p 1.00( 20.26%)d 3.94( 79.73%) 119. (0.00005) RY (12) C 3 s( 4.43%)p11.72( 51.87%)d 9.87( 43.70%) 120. (0.00003) RY (13) C 3 s( 0.00%)p 1.00( 39.93%)d 1.50( 60.07%) 121. (0.00002) RY (14) C 3 s( 36.47%)p 1.39( 50.60%)d 0.35( 12.93%) 122. (0.00001) RY (15) C 3 s( 29.23%)p 1.54( 44.97%)d 0.88( 25.80%) 123. (0.00001) RY (16) C 3 s( 6.47%)p 4.95( 32.06%)d 9.50( 61.47%) 124. (0.00001) RY (17) C 3 s( 1.31%)p65.07( 85.27%)d10.24( 13.42%) 125. (0.00000) RY (18) C 3 s( 0.00%)p 1.00( 56.91%)d 0.76( 43.09%) 126. (0.00000) RY (19) C 3 s( 1.94%)p22.36( 43.28%)d28.31( 54.79%) 127. (0.00000) RY (20) C 3 s( 5.81%)p 1.02( 5.91%)d15.19( 88.28%) 128. (0.00000) RY (21) C 3 s( 0.54%)p99.99( 86.59%)d23.83( 12.87%) 129. (0.00000) RY (22) C 3 s( 92.51%)p 0.02( 1.55%)d 0.06( 5.94%) 130. (0.00471) RY ( 1) C 4 s( 0.88%)p94.03( 82.65%)d18.74( 16.47%) 0.0000 -0.0143 -0.0484 0.0777 0.0142 -0.0006 -0.0194 0.0043 0.0030 0.0078 0.5331 0.0064 -0.0133 -0.0127 -0.7346 0.0407 0.0112 -0.0103 -0.0046 0.0026 -0.0060 -0.2151 0.2977 0.1049 0.0867 0.0151 0.1043 131. (0.00297) RY ( 2) C 4 s( 0.37%)p99.99( 89.00%)d28.74( 10.63%) 0.0000 0.0123 -0.0147 0.0574 -0.0059 -0.0016 -0.0449 0.0157 -0.0053 -0.0068 0.7721 -0.0162 -0.0513 -0.0077 0.5366 0.0026 0.0243 0.0147 0.0169 0.0314 -0.0009 0.0369 -0.1659 -0.0263 0.1098 0.0353 0.2489 132. (0.00163) RY ( 3) C 4 s( 0.28%)p99.99( 91.82%)d27.84( 7.89%) 0.0000 0.0001 0.0504 0.0169 -0.0036 0.0073 0.9433 -0.0292 -0.1483 0.0003 0.0583 0.0101 0.0250 0.0001 -0.0137 -0.0276 -0.0222 0.1017 0.0681 0.0007 -0.2373 0.0398 -0.0207 -0.0337 -0.0054 -0.0669 0.0019 133. (0.00073) RY ( 4) C 4 s( 20.43%)p 0.77( 15.71%)d 3.13( 63.87%) 0.0000 0.0015 0.4431 0.0884 -0.0095 -0.0047 -0.0269 -0.0779 0.0589 0.0005 0.1081 -0.1082 -0.1787 -0.0028 -0.2114 -0.1991 -0.0845 -0.3984 -0.2122 -0.2300 -0.0275 0.4394 -0.2898 -0.0492 0.0235 -0.3104 -0.0695 134. (0.00059) RY ( 5) C 4 s( 5.10%)p 1.72( 8.77%)d16.90( 86.14%) 0.0000 -0.0025 0.1704 0.1477 -0.0106 0.0087 -0.1124 0.1380 -0.0758 -0.0015 0.0820 0.0436 -0.1238 -0.0028 -0.1478 -0.0349 0.0562 0.6050 0.3350 0.3433 0.1558 0.3243 -0.1042 -0.1816 -0.1152 -0.2200 -0.1741 135. (0.00041) RY ( 6) C 4 s( 1.08%)p41.11( 44.49%)d50.30( 54.43%) 0.0000 0.0067 0.0989 0.0267 -0.0165 0.0033 -0.0044 0.0255 0.0018 0.0113 -0.1639 -0.5960 0.1200 0.0080 -0.0850 -0.2008 -0.0040 0.1912 0.1084 0.0985 0.0304 -0.0978 -0.2859 0.3890 0.3371 0.0301 0.3581 136. (0.00026) RY ( 7) C 4 s( 33.18%)p 1.15( 38.08%)d 0.87( 28.73%) 0.0000 0.0104 0.5618 -0.1241 0.0267 0.0032 -0.0002 -0.0243 0.0196 -0.0019 -0.0261 -0.0114 -0.3753 -0.0042 0.1813 0.2593 -0.3716 0.1502 0.0132 -0.0536 0.0451 -0.3600 0.2729 0.1561 0.0934 -0.1358 -0.0639 137. (0.00018) RY ( 8) C 4 s( 0.42%)p42.75( 17.89%)d99.99( 81.69%) 0.0000 0.0011 0.0487 -0.0415 0.0097 -0.0114 0.0727 0.2074 -0.3459 0.0001 -0.0157 -0.0440 -0.0600 -0.0001 0.0101 0.0559 -0.0425 -0.5146 0.0042 0.6991 0.2449 -0.0446 0.0149 0.0203 0.0131 -0.0094 -0.0224 138. (0.00012) RY ( 9) C 4 s( 7.29%)p10.20( 74.40%)d 2.51( 18.30%) 0.0000 -0.0037 0.1537 0.2184 -0.0399 -0.0009 -0.0466 -0.0121 0.0361 -0.0041 -0.0061 -0.2224 0.2291 -0.0098 -0.0064 0.7776 0.1834 -0.1107 0.1443 0.0038 -0.2567 0.2526 0.0223 0.0620 0.0377 0.1033 -0.0618 139. (0.00011) RY (10) C 4 s( 17.28%)p 1.23( 21.28%)d 3.55( 61.43%) 0.0000 -0.0190 0.3940 -0.0693 -0.1115 -0.0010 -0.0667 0.0075 0.0284 -0.0053 -0.0301 -0.0865 -0.1749 -0.0046 -0.0103 -0.3032 0.2765 -0.0773 0.1925 0.0838 -0.3325 -0.0155 0.1807 -0.2917 -0.0961 0.5607 0.1100 140. (0.00010) RY (11) C 4 s( 0.63%)p46.17( 28.99%)d99.99( 70.38%) 141. (0.00007) RY (12) C 4 s( 12.46%)p 1.55( 19.34%)d 5.48( 68.21%) 142. (0.00004) RY (13) C 4 s( 65.50%)p 0.31( 20.46%)d 0.21( 14.04%) 143. (0.00003) RY (14) C 4 s( 4.12%)p11.88( 48.93%)d11.40( 46.95%) 144. (0.00002) RY (15) C 4 s( 30.14%)p 0.83( 24.95%)d 1.49( 44.91%) 145. (0.00001) RY (16) C 4 s( 3.41%)p12.79( 43.65%)d15.50( 52.93%) 146. (0.00001) RY (17) C 4 s( 5.00%)p10.02( 50.15%)d 8.96( 44.84%) 147. (0.00001) RY (18) C 4 s( 5.72%)p 3.11( 17.77%)d13.38( 76.51%) 148. (0.00000) RY (19) C 4 s( 3.28%)p13.39( 43.86%)d16.13( 52.86%) 149. (0.00000) RY (20) C 4 s( 80.42%)p 0.14( 10.97%)d 0.11( 8.61%) 150. (0.00000) RY (21) C 4 s( 3.06%)p 2.80( 8.58%)d28.84( 88.36%) 151. (0.00000) RY (22) C 4 s( 0.10%)p99.99( 98.33%)d15.04( 1.56%) 152. (0.00572) RY ( 1) C 5 s( 2.08%)p42.05( 87.64%)d 4.93( 10.28%) 0.0000 0.0263 0.1413 0.0125 0.0050 0.0001 -0.0116 -0.0001 0.0001 0.0154 -0.4376 0.0396 -0.0218 0.0234 -0.8255 0.0203 -0.0088 0.0027 0.0001 -0.0043 0.0010 -0.1337 0.2479 -0.0260 0.0752 -0.0512 0.1205 153. (0.00195) RY ( 2) C 5 s( 0.21%)p99.99( 87.63%)d56.90( 12.16%) 0.0000 -0.0051 0.0369 0.0249 0.0115 0.0001 0.0611 0.0176 0.0041 0.0277 0.8282 -0.1366 -0.0093 -0.0162 -0.4055 0.0449 0.0098 -0.0278 -0.0109 0.0101 0.0028 -0.1812 0.1634 0.0053 -0.1054 0.0827 -0.2075 154. (0.00098) RY ( 3) C 5 s( 0.06%)p99.99( 83.09%)d99.99( 16.85%) 0.0000 0.0008 0.0225 -0.0005 0.0101 0.0129 -0.8539 -0.3016 -0.0843 0.0042 0.0394 0.0040 0.0041 -0.0003 -0.0430 -0.0043 -0.0036 0.0416 -0.0946 0.3679 -0.0306 0.0626 -0.0292 0.0809 -0.0433 0.0820 -0.0404 155. (0.00069) RY ( 4) C 5 s( 1.77%)p 0.79( 1.41%)d54.55( 96.82%) 0.0000 -0.0002 0.1201 0.0566 -0.0114 0.0119 0.0682 0.0447 -0.0073 -0.0023 -0.0193 -0.0075 0.0030 0.0014 0.0815 0.0133 0.0016 -0.8481 -0.2714 0.3135 0.1898 -0.1368 0.0431 -0.0548 0.0247 -0.1134 0.0623 156. (0.00058) RY ( 5) C 5 s( 2.03%)p 8.28( 16.85%)d39.88( 81.12%) 0.0000 -0.0139 0.1306 -0.0557 -0.0012 -0.0006 -0.1197 -0.0450 -0.0106 -0.0067 0.0229 -0.1954 -0.1188 -0.0100 0.2298 -0.2149 -0.0030 0.1894 0.0652 0.0093 -0.0595 -0.6571 0.1739 -0.3913 0.1885 -0.3002 0.1633 157. (0.00033) RY ( 6) C 5 s( 3.27%)p17.84( 58.39%)d11.71( 38.34%) 0.0000 0.0064 0.1672 -0.0158 0.0670 -0.0016 -0.0173 0.0357 -0.0056 -0.0110 0.0454 -0.5001 -0.4196 0.0151 -0.0429 0.3275 0.2113 0.0365 -0.0087 0.0300 -0.0114 0.4237 -0.0687 -0.1125 0.0343 -0.4138 0.1080 158. (0.00019) RY ( 7) C 5 s( 43.35%)p 0.20( 8.64%)d 1.11( 48.00%) 0.0000 0.0233 0.6344 0.1386 0.1066 0.0005 -0.0055 -0.0051 0.0040 0.0058 0.0435 0.1686 0.1739 0.0145 0.1445 0.0504 -0.0464 0.1039 -0.0003 -0.0951 0.0059 -0.0651 0.1497 0.5114 -0.2343 -0.3353 0.0683 159. (0.00012) RY ( 8) C 5 s( 5.20%)p 9.53( 49.51%)d 8.72( 45.30%) 0.0000 -0.0018 -0.1401 0.1571 -0.0875 -0.0043 0.0275 0.0172 -0.0072 -0.0198 0.0427 0.0812 0.5910 0.0066 -0.0296 0.2310 -0.2857 0.0954 0.0094 0.1994 -0.0818 0.2016 0.0962 -0.3755 0.0072 -0.4400 -0.1133 160. (0.00008) RY ( 9) C 5 s( 24.54%)p 1.17( 28.72%)d 1.91( 46.74%) 161. (0.00008) RY (10) C 5 s( 6.06%)p 3.93( 23.82%)d11.57( 70.12%) 162. (0.00005) RY (11) C 5 s( 3.28%)p25.54( 83.69%)d 3.98( 13.03%) 163. (0.00003) RY (12) C 5 s( 8.00%)p 4.73( 37.82%)d 6.77( 54.19%) 164. (0.00001) RY (13) C 5 s( 49.67%)p 0.79( 39.47%)d 0.22( 10.86%) 165. (0.00001) RY (14) C 5 s( 8.93%)p 6.61( 58.99%)d 3.59( 32.08%) 166. (0.00001) RY (15) C 5 s( 82.31%)p 0.11( 9.01%)d 0.11( 8.68%) 167. (0.00001) RY (16) C 5 s( 23.95%)p 2.10( 50.34%)d 1.07( 25.71%) 168. (0.00001) RY (17) C 5 s( 27.58%)p 0.89( 24.63%)d 1.73( 47.79%) 169. (0.00000) RY (18) C 5 s( 4.37%)p 6.19( 27.04%)d15.70( 68.59%) 170. (0.00000) RY (19) C 5 s( 2.34%)p 6.49( 15.17%)d35.29( 82.49%) 171. (0.00000) RY (20) C 5 s( 0.89%)p10.41( 9.27%)d99.99( 89.84%) 172. (0.00000) RY (21) C 5 s( 0.11%)p99.99( 97.30%)d24.38( 2.59%) 173. (0.00000) RY (22) C 5 s( 0.17%)p10.45( 1.73%)d99.99( 98.11%) 174. (0.00566) RY ( 1) C 6 s( 0.52%)p99.99( 87.25%)d23.50( 12.23%) 0.0000 -0.0149 0.0645 0.0287 0.0015 0.0000 0.0009 0.0059 -0.0088 -0.0181 -0.9338 -0.0012 0.0135 0.0000 0.0000 0.0000 0.0000 -0.0092 -0.0018 -0.0002 0.0001 0.0000 0.0000 0.0437 -0.1111 -0.1178 -0.3067 175. (0.00248) RY ( 2) C 6 s( 0.00%)p 1.00( 88.73%)d 0.13( 11.27%) 0.0000 0.0000 -0.0001 -0.0001 0.0001 0.0006 -0.0004 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0001 -0.0166 0.9343 -0.0185 0.1177 -0.0006 0.0001 0.0214 0.0301 -0.0307 -0.3322 0.0000 0.0000 0.0001 0.0000 176. (0.00163) RY ( 3) C 6 s( 3.74%)p23.14( 86.51%)d 2.61( 9.75%) 0.0000 0.0051 0.1647 -0.0884 0.0490 -0.0102 -0.9166 0.1004 0.0838 0.0016 0.0345 0.0383 -0.0715 0.0000 -0.0003 -0.0002 0.0002 0.0128 -0.2817 -0.0033 0.0015 0.0002 0.0001 0.0838 0.0377 -0.0810 -0.0546 177. (0.00052) RY ( 4) C 6 s( 0.00%)p 1.00( 39.42%)d 1.54( 60.58%) 0.0000 0.0001 0.0029 0.0001 -0.0008 -0.0018 0.0014 0.0002 -0.0037 0.0000 0.0009 0.0023 -0.0023 0.0147 -0.2509 -0.5478 -0.1758 0.0120 -0.0037 0.2535 -0.0027 0.0894 -0.7303 0.0010 0.0002 -0.0021 -0.0016 178. (0.00049) RY ( 5) C 6 s( 0.03%)p99.99( 3.33%)d99.99( 96.65%) 0.0000 0.0003 0.0163 0.0004 -0.0049 -0.0096 0.0085 0.0013 -0.0215 0.0003 0.0053 0.0140 -0.0132 -0.0019 0.0535 0.1697 -0.0239 0.0689 -0.0212 0.8701 -0.4181 -0.0669 0.1570 0.0052 0.0006 -0.0126 -0.0099 179. (0.00040) RY ( 6) C 6 s( 19.99%)p 0.82( 16.33%)d 3.19( 63.69%) 0.0000 -0.0057 0.3756 0.2423 0.0063 -0.0004 -0.0092 -0.0173 0.0283 -0.0023 -0.1945 -0.2875 -0.2040 0.0000 0.0001 0.0006 -0.0003 0.0031 0.0145 0.0066 -0.0030 -0.0004 0.0004 0.2513 0.2031 0.5983 0.4174 180. (0.00022) RY ( 7) C 6 s( 16.41%)p 2.18( 35.70%)d 2.92( 47.89%) 0.0000 -0.0004 0.3913 -0.0418 -0.0959 -0.0082 0.1693 0.0235 -0.2366 -0.0023 0.0619 0.4520 -0.2521 -0.0001 -0.0002 -0.0045 0.0033 0.6473 -0.1889 -0.0679 0.0304 0.0049 -0.0031 0.0538 -0.0175 0.0100 -0.1239 181. (0.00016) RY ( 8) C 6 s( 14.34%)p 2.39( 34.34%)d 3.58( 51.32%) 0.0000 -0.0141 0.2916 -0.2308 -0.0700 0.0089 0.0160 0.0255 0.1125 -0.0097 0.0115 0.5593 -0.1292 0.0001 0.0000 0.0016 -0.0012 -0.5679 0.1527 0.0319 -0.0140 -0.0028 0.0016 -0.1764 -0.1692 0.3176 -0.0746 182. (0.00014) RY ( 9) C 6 s( 19.00%)p 2.04( 38.76%)d 2.22( 42.24%) 0.0000 -0.0104 0.3537 -0.2506 -0.0445 -0.0007 0.0346 0.0029 -0.0232 0.0016 0.1258 -0.5952 -0.1254 0.0000 0.0000 -0.0002 0.0001 0.0617 -0.0191 -0.0042 0.0018 0.0004 -0.0002 -0.3909 -0.4271 0.0932 -0.2727 183. (0.00006) RY (10) C 6 s( 0.00%)p 1.00( 66.66%)d 0.50( 33.34%) 184. (0.00005) RY (11) C 6 s( 30.14%)p 0.28( 8.34%)d 2.04( 61.52%) 185. (0.00003) RY (12) C 6 s( 54.80%)p 0.28( 15.18%)d 0.55( 30.02%) 186. (0.00002) RY (13) C 6 s( 0.00%)p 1.00( 55.76%)d 0.79( 44.24%) 187. (0.00001) RY (14) C 6 s( 16.85%)p 3.81( 64.26%)d 1.12( 18.89%) 188. (0.00001) RY (15) C 6 s( 0.00%)p 1.00( 40.25%)d 1.48( 59.75%) 189. (0.00001) RY (16) C 6 s( 12.50%)p 4.56( 56.95%)d 2.45( 30.56%) 190. (0.00000) RY (17) C 6 s( 55.94%)p 0.20( 11.43%)d 0.58( 32.63%) 191. (0.00000) RY (18) C 6 s( 0.00%)p 1.00( 6.02%)d15.62( 93.98%) 192. (0.00000) RY (19) C 6 s( 8.82%)p 2.45( 21.61%)d 7.89( 69.57%) 193. (0.00000) RY (20) C 6 s( 42.83%)p 0.16( 6.77%)d 1.18( 50.40%) 194. (0.00000) RY (21) C 6 s( 3.92%)p 9.56( 37.48%)d14.95( 58.60%) 195. (0.00000) RY (22) C 6 s( 0.34%)p99.99( 79.02%)d60.63( 20.64%) 196. (0.00572) RY ( 1) C 7 s( 2.09%)p42.00( 87.63%)d 4.93( 10.28%) 0.0000 0.0263 0.1414 0.0126 0.0050 0.0006 -0.0113 0.0000 0.0001 0.0154 -0.4375 0.0396 -0.0217 -0.0234 0.8255 -0.0204 0.0088 0.0019 -0.0001 0.0041 -0.0012 0.1337 -0.2479 -0.0260 0.0752 -0.0512 0.1205 197. (0.00195) RY ( 2) C 7 s( 0.20%)p99.99( 87.68%)d59.23( 12.12%) 0.0000 -0.0051 0.0360 0.0242 0.0116 -0.0012 0.0581 0.0163 0.0039 0.0277 0.8286 -0.1370 -0.0095 0.0163 0.4058 -0.0442 -0.0097 -0.0194 -0.0081 -0.0077 -0.0008 0.1809 -0.1633 0.0052 -0.1054 0.0831 -0.2080 198. (0.00107) RY ( 3) C 7 s( 0.19%)p99.99( 75.76%)d99.99( 24.05%) 0.0000 0.0008 0.0417 0.0111 0.0070 0.0044 -0.8167 -0.2857 -0.0835 0.0036 0.0334 0.0045 0.0072 0.0001 0.0280 0.0004 0.0031 -0.1455 -0.1520 -0.4282 -0.0116 -0.0392 0.0216 0.0688 -0.0381 0.0606 -0.0290 199. (0.00065) RY ( 4) C 7 s( 2.02%)p 3.82( 7.72%)d44.63( 90.25%) 0.0000 -0.0039 0.1358 0.0394 -0.0143 -0.0077 0.2099 0.0907 0.0072 -0.0047 -0.0128 -0.0573 -0.0227 0.0014 -0.1381 0.0423 -0.0014 -0.7708 -0.2152 -0.2179 -0.1725 0.3019 -0.0922 -0.1684 0.0770 -0.2011 0.1027 200. (0.00057) RY ( 5) C 7 s( 1.50%)p11.61( 17.46%)d53.89( 81.04%) 0.0000 -0.0133 0.1016 -0.0673 0.0028 0.0046 -0.1853 -0.0719 -0.0135 -0.0057 0.0252 -0.1865 -0.1180 0.0099 -0.2028 0.2103 0.0035 0.3895 0.1174 0.0381 0.1051 0.6018 -0.1550 -0.3595 0.1751 -0.2565 0.1432 201. (0.00033) RY ( 6) C 7 s( 3.29%)p17.72( 58.39%)d11.63( 38.31%) 0.0000 0.0064 0.1678 -0.0156 0.0670 -0.0014 -0.0188 0.0353 -0.0058 -0.0110 0.0454 -0.5000 -0.4197 -0.0151 0.0427 -0.3275 -0.2113 0.0353 -0.0094 -0.0312 0.0112 -0.4234 0.0686 -0.1122 0.0343 -0.4139 0.1081 202. (0.00019) RY ( 7) C 7 s( 43.50%)p 0.20( 8.65%)d 1.10( 47.85%) 0.0000 0.0233 0.6355 0.1390 0.1065 0.0012 -0.0092 -0.0059 0.0036 0.0058 0.0435 0.1689 0.1732 -0.0145 -0.1448 -0.0505 0.0464 0.0997 -0.0025 0.0917 -0.0068 0.0661 -0.1495 0.5118 -0.2342 -0.3344 0.0686 203. (0.00012) RY ( 8) C 7 s( 5.16%)p 9.60( 49.50%)d 8.79( 45.34%) 0.0000 -0.0018 -0.1394 0.1568 -0.0869 -0.0043 0.0286 0.0177 -0.0068 -0.0198 0.0425 0.0813 0.5905 -0.0066 0.0294 -0.2318 0.2857 0.1029 0.0087 -0.2005 0.0838 -0.2007 -0.0960 -0.3747 0.0075 -0.4392 -0.1128 204. (0.00008) RY ( 9) C 7 s( 25.15%)p 1.17( 29.38%)d 1.81( 45.47%) 205. (0.00008) RY (10) C 7 s( 5.46%)p 4.32( 23.55%)d13.01( 70.99%) 206. (0.00005) RY (11) C 7 s( 3.29%)p25.45( 83.68%)d 3.96( 13.04%) 207. (0.00003) RY (12) C 7 s( 8.00%)p 4.73( 37.81%)d 6.78( 54.20%) 208. (0.00001) RY (13) C 7 s( 49.45%)p 0.80( 39.72%)d 0.22( 10.83%) 209. (0.00001) RY (14) C 7 s( 9.20%)p 6.39( 58.76%)d 3.48( 32.04%) 210. (0.00001) RY (15) C 7 s( 82.21%)p 0.11( 9.07%)d 0.11( 8.72%) 211. (0.00001) RY (16) C 7 s( 23.98%)p 2.10( 50.30%)d 1.07( 25.72%) 212. (0.00001) RY (17) C 7 s( 27.61%)p 0.89( 24.60%)d 1.73( 47.79%) 213. (0.00000) RY (18) C 7 s( 4.37%)p 6.19( 27.04%)d15.70( 68.59%) 214. (0.00000) RY (19) C 7 s( 2.34%)p 6.49( 15.16%)d35.33( 82.51%) 215. (0.00000) RY (20) C 7 s( 0.89%)p10.41( 9.27%)d99.99( 89.84%) 216. (0.00000) RY (21) C 7 s( 0.11%)p99.99( 97.31%)d24.35( 2.59%) 217. (0.00000) RY (22) C 7 s( 0.17%)p10.43( 1.72%)d99.99( 98.11%) 218. (0.00070) RY ( 1) H 8 s( 97.99%)p 0.02( 2.01%) 0.0050 0.9896 -0.0243 -0.0306 -0.1083 0.0862 219. (0.00026) RY ( 2) H 8 s( 50.75%)p 0.97( 49.25%) -0.0175 0.1052 0.7044 -0.0954 0.3515 -0.5998 220. (0.00018) RY ( 3) H 8 s( 0.47%)p99.99( 99.53%) -0.0017 0.0431 0.0530 0.9945 0.0578 -0.0545 221. (0.00005) RY ( 4) H 8 s( 0.31%)p99.99( 99.69%) 222. (0.00002) RY ( 5) H 8 s( 50.55%)p 0.98( 49.45%) 223. (0.00278) RY ( 1) C 9 s( 0.00%)p 1.00( 96.87%)d 0.03( 3.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 0.9821 -0.0635 0.0005 0.0000 0.0000 -0.0655 -0.0667 -0.0824 0.1257 0.0000 0.0000 0.0000 0.0000 224. (0.00102) RY ( 2) C 9 s( 0.09%)p99.99( 46.85%)d99.99( 53.05%) 0.0000 0.0019 -0.0174 0.0202 -0.0146 -0.0125 0.6228 0.2792 -0.0312 -0.0006 -0.0399 0.0061 0.0049 0.0000 0.0000 0.0000 0.0000 -0.6922 -0.0189 0.0000 0.0000 0.0000 0.0000 0.0368 0.1050 -0.1093 -0.1632 225. (0.00042) RY ( 3) C 9 s( 3.21%)p17.46( 56.01%)d12.71( 40.78%) 0.0000 0.0059 0.1507 0.0677 -0.0688 -0.0072 0.0788 -0.0787 0.0192 -0.0307 -0.6076 -0.3281 -0.2637 0.0000 0.0000 0.0000 0.0000 0.0098 0.0080 0.0000 0.0000 0.0000 0.0000 -0.5586 -0.2962 -0.0887 -0.0098 226. (0.00019) RY ( 4) C 9 s( 0.00%)p 1.00( 6.98%)d13.32( 93.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0020 0.0064 -0.2524 -0.0781 0.0000 0.0000 0.2340 0.1870 0.7457 0.5332 0.0000 0.0000 0.0000 0.0000 227. (0.00016) RY ( 5) C 9 s( 6.31%)p 8.83( 55.73%)d 6.01( 37.96%) 0.0000 0.0118 0.2413 0.0657 0.0214 -0.0092 0.0203 -0.0238 -0.0151 0.0035 -0.5861 0.2298 0.3996 0.0000 0.0000 0.0000 0.0000 -0.0605 0.0121 0.0000 0.0000 0.0000 0.0000 0.2458 0.1140 0.4963 0.2368 228. (0.00006) RY ( 6) C 9 s( 1.80%)p31.77( 57.19%)d22.78( 41.01%) 229. (0.00004) RY ( 7) C 9 s( 0.00%)p 1.00( 8.55%)d10.70( 91.45%) 230. (0.00003) RY ( 8) C 9 s( 25.74%)p 0.84( 21.54%)d 2.05( 52.72%) 231. (0.00002) RY ( 9) C 9 s( 47.12%)p 0.73( 34.21%)d 0.40( 18.68%) 232. (0.00001) RY (10) C 9 s( 0.00%)p 1.00( 87.35%)d 0.14( 12.65%) 233. (0.00001) RY (11) C 9 s( 46.04%)p 0.82( 37.98%)d 0.35( 15.98%) 234. (0.00000) RY (12) C 9 s( 0.00%)p 1.00( 34.66%)d 1.89( 65.34%) 235. (0.00000) RY (13) C 9 s( 58.96%)p 0.34( 19.89%)d 0.36( 21.15%) 236. (0.00000) RY (14) C 9 s( 10.38%)p 4.00( 41.53%)d 4.63( 48.09%) 237. (0.00000) RY (15) C 9 s( 0.00%)p 1.00( 62.25%)d 0.61( 37.75%) 238. (0.00000) RY (16) C 9 s( 14.60%)p 0.82( 12.00%)d 5.03( 73.39%) 239. (0.00000) RY (17) C 9 s( 2.94%)p23.55( 69.15%)d 9.51( 27.91%) 240. (0.00000) RY (18) C 9 s( 0.00%)p 1.00( 3.44%)d28.06( 96.56%) 241. (0.00000) RY (19) C 9 s( 43.51%)p 0.93( 40.65%)d 0.36( 15.84%) 242. (0.00000) RY (20) C 9 s( 23.24%)p 2.84( 66.10%)d 0.46( 10.66%) 243. (0.00000) RY (21) C 9 s( 15.08%)p 2.59( 39.09%)d 3.04( 45.82%) 244. (0.00000) RY (22) C 9 s( 1.01%)p 2.25( 2.27%)d95.86( 96.72%) 245. (0.00067) RY ( 1) H 10 s( 97.39%)p 0.03( 2.61%) 0.0033 0.9868 0.0058 0.0262 -0.1553 -0.0363 246. (0.00009) RY ( 2) H 10 s( 39.66%)p 1.52( 60.34%) 247. (0.00005) RY ( 3) H 10 s( 3.10%)p31.27( 96.90%) 248. (0.00004) RY ( 4) H 10 s( 14.32%)p 5.98( 85.68%) 249. (0.00002) RY ( 5) H 10 s( 45.59%)p 1.19( 54.41%) 250. (0.00067) RY ( 1) H 11 s( 97.39%)p 0.03( 2.61%) 0.0033 0.9868 0.0058 0.0262 -0.1553 0.0363 251. (0.00009) RY ( 2) H 11 s( 39.66%)p 1.52( 60.34%) 252. (0.00005) RY ( 3) H 11 s( 3.10%)p31.27( 96.90%) 253. (0.00004) RY ( 4) H 11 s( 14.32%)p 5.98( 85.68%) 254. (0.00002) RY ( 5) H 11 s( 45.59%)p 1.19( 54.41%) 255. (0.00096) RY ( 1) H 12 s( 96.95%)p 0.03( 3.05%) 0.0016 0.9846 0.0089 0.0842 -0.1532 0.0000 256. (0.00010) RY ( 2) H 12 s( 40.21%)p 1.49( 59.79%) 0.0042 -0.1326 0.6201 0.0873 -0.7683 0.0000 257. (0.00005) RY ( 3) H 12 s( 3.61%)p26.68( 96.39%) 258. (0.00005) RY ( 4) H 12 s( 0.00%)p 1.00(100.00%) 259. (0.00001) RY ( 5) H 12 s( 59.30%)p 0.69( 40.70%) 260. (0.00070) RY ( 1) H 13 s( 97.99%)p 0.02( 2.01%) 0.0050 0.9896 -0.0243 -0.0306 -0.1083 -0.0862 261. (0.00026) RY ( 2) H 13 s( 50.75%)p 0.97( 49.25%) -0.0175 0.1052 0.7044 -0.0954 0.3515 0.5998 262. (0.00018) RY ( 3) H 13 s( 0.47%)p99.99( 99.53%) -0.0017 0.0431 0.0530 0.9945 0.0578 0.0545 263. (0.00005) RY ( 4) H 13 s( 0.31%)p99.99( 99.69%) 264. (0.00002) RY ( 5) H 13 s( 50.55%)p 0.98( 49.45%) 265. (0.00256) RY ( 1) C 14 s( 0.85%)p99.99( 95.79%)d 3.97( 3.37%) 0.0000 0.0062 0.0913 0.0074 -0.0067 -0.0011 -0.0099 0.0013 0.0021 0.0143 -0.8681 0.0560 0.0150 0.0140 -0.4462 0.0360 -0.0062 -0.0029 -0.0017 -0.0063 0.0017 0.0094 0.1132 0.0599 0.0163 0.0270 0.1269 266. (0.00097) RY ( 2) C 14 s( 3.45%)p17.46( 60.31%)d10.49( 36.24%) 0.0000 -0.0036 0.1848 -0.0158 -0.0107 -0.0074 0.6713 0.3074 -0.0127 -0.0063 -0.0890 -0.0193 -0.0011 0.0031 0.2189 0.0378 0.0093 0.1792 0.2145 -0.5250 0.0101 -0.0361 0.0279 0.0350 -0.0158 -0.0621 0.0340 267. (0.00062) RY ( 3) C 14 s( 28.45%)p 2.03( 57.73%)d 0.49( 13.82%) 0.0000 -0.0124 0.5319 -0.0198 -0.0309 0.0030 -0.1737 -0.0942 -0.0017 -0.0176 -0.2664 0.0190 -0.0014 0.0124 0.6786 0.0515 0.0579 -0.0536 -0.0832 0.2318 -0.0371 -0.1207 0.0732 -0.0118 0.0268 -0.1796 0.1422 268. (0.00029) RY ( 4) C 14 s( 7.39%)p 4.55( 33.60%)d 7.99( 59.01%) 0.0000 -0.0029 0.2697 -0.0053 0.0332 -0.0019 0.0528 0.0044 -0.0144 0.0175 0.1071 0.2897 -0.1686 -0.0220 -0.1722 -0.3423 0.2481 0.0429 -0.0174 0.0128 -0.0238 -0.4453 0.2044 -0.4063 0.2630 0.3158 -0.1151 269. (0.00020) RY ( 5) C 14 s( 4.04%)p 2.34( 9.45%)d21.41( 86.51%) 0.0000 -0.0019 0.1975 -0.0220 0.0302 0.0005 0.0151 0.0021 -0.0006 0.0026 -0.0429 -0.1398 -0.0395 -0.0110 0.0591 -0.2124 0.1501 0.0154 -0.0186 0.0670 -0.0343 -0.0355 -0.1581 0.5562 -0.3421 0.5719 -0.2813 270. (0.00009) RY ( 6) C 14 s( 3.17%)p11.46( 36.37%)d19.04( 60.46%) 271. (0.00007) RY ( 7) C 14 s( 24.01%)p 1.38( 33.20%)d 1.78( 42.79%) 272. (0.00004) RY ( 8) C 14 s( 10.75%)p 1.37( 14.75%)d 6.93( 74.50%) 273. (0.00002) RY ( 9) C 14 s( 8.33%)p 4.38( 36.46%)d 6.63( 55.21%) 274. (0.00002) RY (10) C 14 s( 4.66%)p15.05( 70.05%)d 5.43( 25.29%) 275. (0.00001) RY (11) C 14 s( 4.60%)p 9.28( 42.67%)d11.47( 52.74%) 276. (0.00001) RY (12) C 14 s( 5.95%)p10.71( 63.71%)d 5.10( 30.34%) 277. (0.00001) RY (13) C 14 s( 43.41%)p 0.55( 23.67%)d 0.76( 32.92%) 278. (0.00000) RY (14) C 14 s( 48.12%)p 0.68( 32.93%)d 0.39( 18.94%) 279. (0.00000) RY (15) C 14 s( 24.12%)p 2.70( 65.18%)d 0.44( 10.70%) 280. (0.00000) RY (16) C 14 s( 55.79%)p 0.72( 40.20%)d 0.07( 4.01%) 281. (0.00000) RY (17) C 14 s( 1.03%)p54.75( 56.25%)d41.59( 42.72%) 282. (0.00000) RY (18) C 14 s( 1.13%)p17.87( 20.22%)d69.48( 78.64%) 283. (0.00000) RY (19) C 14 s( 0.09%)p22.61( 2.06%)d99.99( 97.85%) 284. (0.00000) RY (20) C 14 s( 1.69%)p 9.37( 15.84%)d48.80( 82.47%) 285. (0.00000) RY (21) C 14 s( 18.18%)p 1.95( 35.53%)d 2.55( 46.29%) 286. (0.00000) RY (22) C 14 s( 0.84%)p64.43( 54.41%)d52.99( 44.75%) 287. (0.00128) RY ( 1) H 15 s( 99.42%)p 0.01( 0.58%) 0.0021 0.9971 0.0021 0.0550 0.0458 -0.0265 288. (0.00009) RY ( 2) H 15 s( 0.40%)p99.99( 99.60%) 289. (0.00008) RY ( 3) H 15 s( 48.90%)p 1.05( 51.10%) 290. (0.00004) RY ( 4) H 15 s( 11.21%)p 7.92( 88.79%) 291. (0.00002) RY ( 5) H 15 s( 40.13%)p 1.49( 59.87%) 292. (0.00140) RY ( 1) H 16 s( 99.58%)p 0.00( 0.42%) 0.0024 0.9979 0.0016 -0.0371 0.0201 -0.0493 293. (0.00008) RY ( 2) H 16 s( 32.93%)p 2.04( 67.07%) 294. (0.00006) RY ( 3) H 16 s( 14.55%)p 5.87( 85.45%) 295. (0.00004) RY ( 4) H 16 s( 15.69%)p 5.37( 84.31%) 296. (0.00002) RY ( 5) H 16 s( 37.31%)p 1.68( 62.69%) 297. (0.00069) RY ( 1) H 17 s( 95.59%)p 0.05( 4.41%) 0.0041 0.9777 0.0004 0.0098 0.0194 -0.2089 298. (0.00008) RY ( 2) H 17 s( 64.43%)p 0.55( 35.57%) 299. (0.00005) RY ( 3) H 17 s( 0.23%)p99.99( 99.77%) 300. (0.00004) RY ( 4) H 17 s( 12.39%)p 7.07( 87.61%) 301. (0.00002) RY ( 5) H 17 s( 27.41%)p 2.65( 72.59%) 302. (0.00489) RY ( 1) N 18 s( 2.40%)p37.86( 90.68%)d 2.89( 6.92%) 0.0000 -0.0119 0.1525 0.0236 0.0036 -0.0388 0.9425 0.0822 0.0138 -0.0005 0.0938 -0.0309 -0.0187 0.0000 0.0000 0.0000 0.0000 0.2469 0.0666 0.0000 0.0000 0.0000 0.0000 -0.0062 0.0120 0.0553 0.0243 303. (0.00170) RY ( 2) N 18 s( 0.00%)p 1.00( 94.09%)d 0.06( 5.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0235 0.9669 -0.0061 -0.0730 0.0000 0.0000 0.0964 -0.0492 0.1025 0.1922 0.0000 0.0000 0.0000 0.0000 304. (0.00039) RY ( 3) N 18 s( 2.45%)p29.62( 72.44%)d10.27( 25.12%) 0.0000 -0.0052 0.1332 -0.0445 0.0686 -0.0251 -0.0462 0.0161 -0.0122 0.0382 0.7468 0.3935 0.0845 0.0000 0.0000 0.0000 0.0000 -0.1209 -0.0115 0.0000 0.0000 0.0000 0.0000 -0.4607 0.0869 -0.1252 -0.0308 305. (0.00021) RY ( 4) N 18 s( 7.31%)p10.17( 74.33%)d 2.51( 18.36%) 0.0000 -0.0205 0.2614 -0.0534 0.0384 0.0062 0.0528 -0.1083 0.0327 0.0000 -0.5986 0.5794 0.1835 0.0000 0.0000 0.0000 0.0000 0.0625 -0.0491 0.0000 0.0000 0.0000 0.0000 -0.2773 0.1048 -0.2926 -0.0621 306. (0.00014) RY ( 5) N 18 s( 0.00%)p 1.00( 7.33%)d12.65( 92.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0053 -0.2706 0.0038 0.0000 0.0000 0.0932 -0.0388 0.8288 -0.4793 0.0000 0.0000 0.0000 0.0000 307. (0.00011) RY ( 6) N 18 s( 0.00%)p 1.00( 85.46%)d 0.17( 14.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0099 -0.0204 0.9241 0.0087 0.0000 0.0000 0.2986 -0.0560 0.1896 -0.1309 0.0000 0.0000 0.0000 0.0000 308. (0.00004) RY ( 7) N 18 s( 0.00%)p 1.00( 13.67%)d 6.32( 86.33%) 309. (0.00004) RY ( 8) N 18 s( 12.92%)p 0.71( 9.14%)d 6.03( 77.94%) 310. (0.00002) RY ( 9) N 18 s( 2.15%)p25.55( 54.99%)d19.92( 42.86%) 311. (0.00001) RY (10) N 18 s( 42.81%)p 0.79( 33.97%)d 0.54( 23.21%) 312. (0.00001) RY (11) N 18 s( 36.61%)p 0.89( 32.47%)d 0.84( 30.92%) 313. (0.00000) RY (12) N 18 s( 37.41%)p 0.85( 31.78%)d 0.82( 30.81%) 314. (0.00000) RY (13) N 18 s( 0.00%)p 1.00( 6.20%)d15.12( 93.80%) 315. (0.00000) RY (14) N 18 s( 0.00%)p 1.00( 90.94%)d 0.10( 9.06%) 316. (0.00000) RY (15) N 18 s( 28.11%)p 1.63( 45.81%)d 0.93( 26.08%) 317. (0.00000) RY (16) N 18 s( 23.09%)p 1.11( 25.67%)d 2.22( 51.24%) 318. (0.00000) RY (17) N 18 s( 5.76%)p 2.89( 16.64%)d13.47( 77.60%) 319. (0.00000) RY (18) N 18 s( 0.00%)p 1.00( 2.57%)d37.96( 97.43%) 320. (0.00000) RY (19) N 18 s( 13.79%)p 2.02( 27.88%)d 4.23( 58.33%) 321. (0.00000) RY (20) N 18 s( 5.71%)p 9.20( 52.52%)d 7.32( 41.77%) 322. (0.00000) RY (21) N 18 s( 28.90%)p 0.87( 25.11%)d 1.59( 46.00%) 323. (0.00000) RY (22) N 18 s( 50.78%)p 0.13( 6.79%)d 0.84( 42.42%) 324. (0.00070) RY ( 1) H 19 s( 46.81%)p 1.14( 53.19%) 0.0067 0.6403 -0.2409 -0.7291 -0.0171 -0.0073 325. (0.00060) RY ( 2) H 19 s( 59.27%)p 0.69( 40.73%) -0.0008 0.7290 0.2476 0.5520 0.3091 -0.0843 326. (0.00011) RY ( 3) H 19 s( 5.92%)p15.89( 94.08%) 0.0000 0.2331 0.0696 0.1966 -0.8315 0.4591 327. (0.00008) RY ( 4) H 19 s( 59.45%)p 0.68( 40.55%) 328. (0.00002) RY ( 5) H 19 s( 28.62%)p 2.49( 71.38%) 329. (0.00070) RY ( 1) H 20 s( 46.81%)p 1.14( 53.19%) 0.0067 0.6403 -0.2409 -0.7291 -0.0171 0.0073 330. (0.00060) RY ( 2) H 20 s( 59.27%)p 0.69( 40.73%) -0.0008 0.7290 0.2476 0.5520 0.3091 0.0843 331. (0.00011) RY ( 3) H 20 s( 5.92%)p15.89( 94.08%) 0.0000 0.2331 0.0696 0.1966 -0.8315 -0.4591 332. (0.00008) RY ( 4) H 20 s( 59.45%)p 0.68( 40.55%) 333. (0.00002) RY ( 5) H 20 s( 28.62%)p 2.49( 71.38%) 334. (0.00140) RY ( 1) H 21 s( 99.58%)p 0.00( 0.42%) 0.0024 0.9979 0.0016 -0.0371 0.0201 0.0493 335. (0.00008) RY ( 2) H 21 s( 32.93%)p 2.04( 67.07%) 336. (0.00006) RY ( 3) H 21 s( 14.55%)p 5.87( 85.45%) 337. (0.00004) RY ( 4) H 21 s( 15.69%)p 5.37( 84.31%) 338. (0.00002) RY ( 5) H 21 s( 37.31%)p 1.68( 62.69%) 339. (0.00128) RY ( 1) H 22 s( 99.42%)p 0.01( 0.58%) 0.0021 0.9971 0.0021 0.0550 0.0458 0.0265 340. (0.00009) RY ( 2) H 22 s( 0.40%)p99.99( 99.60%) 341. (0.00008) RY ( 3) H 22 s( 48.90%)p 1.05( 51.10%) 342. (0.00004) RY ( 4) H 22 s( 11.21%)p 7.92( 88.79%) 343. (0.00002) RY ( 5) H 22 s( 40.13%)p 1.49( 59.87%) 344. (0.00069) RY ( 1) H 23 s( 95.59%)p 0.05( 4.41%) 0.0041 0.9777 0.0004 0.0098 0.0194 0.2089 345. (0.00008) RY ( 2) H 23 s( 64.43%)p 0.55( 35.57%) 346. (0.00005) RY ( 3) H 23 s( 0.23%)p99.99( 99.77%) 347. (0.00004) RY ( 4) H 23 s( 12.39%)p 7.07( 87.61%) 348. (0.00002) RY ( 5) H 23 s( 27.41%)p 2.65( 72.59%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 11. LP ( 1) N 18 -- -- 90.0 14.9 -- -- -- -- 16. BD ( 1) C 2- C 3 150.0 90.6 148.5 91.5 1.5 28.7 269.9 1.4 17. BD ( 2) C 2- C 3 150.0 90.6 92.0 0.1 88.4 89.1 358.4 88.2 18. BD ( 1) C 2- C 7 91.1 270.0 -- -- -- 87.9 90.0 1.0 19. BD ( 1) C 3- C 4 150.0 270.6 151.3 270.3 1.3 31.5 91.1 1.4 21. BD ( 1) C 4- C 5 88.9 270.0 -- -- -- 92.1 90.1 1.0 22. BD ( 2) C 4- C 5 88.9 270.0 90.2 181.1 88.9 90.2 178.9 88.9 24. BD ( 1) C 5- C 6 31.3 269.6 32.7 269.4 1.5 151.2 90.0 2.5 26. BD ( 1) C 6- C 7 31.3 89.6 28.8 89.9 2.5 147.3 269.4 1.5 27. BD ( 2) C 6- C 7 31.3 89.6 89.3 0.5 88.9 91.4 359.7 88.8 36. BD ( 1) N 18- H 19 34.5 129.2 35.4 130.3 1.1 -- -- -- 37. BD ( 1) N 18- H 20 145.5 129.2 144.6 130.3 1.1 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 11. LP ( 1) N 18 43. BD*( 2) C 2- C 3 27.18 0.33 0.085 11. LP ( 1) N 18 111. RY ( 4) C 3 0.96 2.33 0.042 11. LP ( 1) N 18 324. RY ( 1) H 19 0.82 1.75 0.034 11. LP ( 1) N 18 329. RY ( 1) H 20 0.82 1.75 0.034 12. BD ( 1) C 1- C 2 42. BD*( 1) C 2- C 3 1.27 1.11 0.034 12. BD ( 1) C 1- C 2 44. BD*( 1) C 2- C 7 1.60 1.13 0.038 12. BD ( 1) C 1- C 2 45. BD*( 1) C 3- C 4 2.75 1.11 0.049 12. BD ( 1) C 1- C 2 52. BD*( 1) C 6- C 7 2.24 1.13 0.045 12. BD ( 1) C 1- C 2 108. RY ( 1) C 3 0.58 1.78 0.029 12. BD ( 1) C 1- C 2 109. RY ( 2) C 3 1.57 1.95 0.049 12. BD ( 1) C 1- C 2 116. RY ( 9) C 3 0.55 4.04 0.042 12. BD ( 1) C 1- C 2 196. RY ( 1) C 7 1.49 1.97 0.048 12. BD ( 1) C 1- C 2 204. RY ( 9) C 7 0.53 3.39 0.038 12. BD ( 1) C 1- C 2 218. RY ( 1) H 8 0.51 1.59 0.026 13. BD ( 1) C 1- H 21 43. BD*( 2) C 2- C 3 3.57 0.52 0.038 13. BD ( 1) C 1- H 21 44. BD*( 1) C 2- C 7 1.66 1.06 0.038 13. BD ( 1) C 1- H 21 88. RY ( 3) C 2 0.63 1.22 0.025 14. BD ( 1) C 1- H 22 43. BD*( 2) C 2- C 3 3.67 0.52 0.039 14. BD ( 1) C 1- H 22 44. BD*( 1) C 2- C 7 1.52 1.07 0.036 14. BD ( 1) C 1- H 22 88. RY ( 3) C 2 0.74 1.22 0.027 15. BD ( 1) C 1- H 23 42. BD*( 1) C 2- C 3 3.88 1.04 0.057 15. BD ( 1) C 1- H 23 87. RY ( 2) C 2 0.78 1.65 0.032 16. BD ( 1) C 2- C 3 38. BD*( 1) C 1- C 2 1.35 1.00 0.033 16. BD ( 1) C 2- C 3 41. BD*( 1) C 1- H 23 0.69 0.99 0.023 16. BD ( 1) C 2- C 3 44. BD*( 1) C 2- C 7 2.53 1.17 0.049 16. BD ( 1) C 2- C 3 45. BD*( 1) C 3- C 4 3.46 1.15 0.056 16. BD ( 1) C 2- C 3 46. BD*( 1) C 3- N 18 1.10 1.01 0.030 16. BD ( 1) C 2- C 3 49. BD*( 1) C 4- C 14 2.78 1.00 0.047 16. BD ( 1) C 2- C 3 55. BD*( 1) C 7- H 8 2.13 1.02 0.042 16. BD ( 1) C 2- C 3 63. BD*( 1) N 18- H 20 1.55 1.00 0.035 16. BD ( 1) C 2- C 3 64. RY ( 1) C 1 0.89 1.35 0.031 16. BD ( 1) C 2- C 3 130. RY ( 1) C 4 1.54 2.18 0.052 16. BD ( 1) C 2- C 3 196. RY ( 1) C 7 1.46 2.02 0.048 16. BD ( 1) C 2- C 3 197. RY ( 2) C 7 0.53 1.54 0.026 16. BD ( 1) C 2- C 3 200. RY ( 5) C 7 0.55 3.27 0.038 17. BD ( 2) C 2- C 3 39. BD*( 1) C 1- H 21 2.68 0.63 0.037 17. BD ( 2) C 2- C 3 40. BD*( 1) C 1- H 22 2.95 0.62 0.038 17. BD ( 2) C 2- C 3 48. BD*( 2) C 4- C 5 19.61 0.29 0.067 17. BD ( 2) C 2- C 3 53. BD*( 2) C 6- C 7 21.34 0.29 0.070 17. BD ( 2) C 2- C 3 62. BD*( 1) N 18- H 19 0.50 0.66 0.016 17. BD ( 2) C 2- C 3 63. BD*( 1) N 18- H 20 0.84 0.66 0.021 17. BD ( 2) C 2- C 3 65. RY ( 2) C 1 0.82 1.20 0.028 17. BD ( 2) C 2- C 3 132. RY ( 3) C 4 0.50 0.99 0.020 17. BD ( 2) C 2- C 3 199. RY ( 4) C 7 0.58 2.28 0.032 17. BD ( 2) C 2- C 3 302. RY ( 1) N 18 2.04 0.68 0.033 18. BD ( 1) C 2- C 7 38. BD*( 1) C 1- C 2 1.64 0.99 0.036 18. BD ( 1) C 2- C 7 42. BD*( 1) C 2- C 3 2.83 1.15 0.051 18. BD ( 1) C 2- C 7 46. BD*( 1) C 3- N 18 3.38 1.00 0.052 18. BD ( 1) C 2- C 7 52. BD*( 1) C 6- C 7 3.09 1.17 0.054 18. BD ( 1) C 2- C 7 54. BD*( 1) C 6- C 9 2.85 1.00 0.048 18. BD ( 1) C 2- C 7 55. BD*( 1) C 7- H 8 0.97 1.01 0.028 18. BD ( 1) C 2- C 7 64. RY ( 1) C 1 0.79 1.34 0.029 18. BD ( 1) C 2- C 7 92. RY ( 7) C 2 0.56 5.99 0.052 18. BD ( 1) C 2- C 7 106. RY (21) C 2 0.55 5.33 0.048 18. BD ( 1) C 2- C 7 108. RY ( 1) C 3 0.70 1.82 0.032 18. BD ( 1) C 2- C 7 109. RY ( 2) C 3 0.73 1.99 0.034 18. BD ( 1) C 2- C 7 114. RY ( 7) C 3 0.55 4.06 0.042 18. BD ( 1) C 2- C 7 174. RY ( 1) C 6 1.83 1.91 0.053 18. BD ( 1) C 2- C 7 175. RY ( 2) C 6 1.06 1.87 0.040 19. BD ( 1) C 3- C 4 38. BD*( 1) C 1- C 2 2.78 1.00 0.047 19. BD ( 1) C 3- C 4 42. BD*( 1) C 2- C 3 3.46 1.15 0.056 19. BD ( 1) C 3- C 4 46. BD*( 1) C 3- N 18 1.10 1.01 0.030 19. BD ( 1) C 3- C 4 47. BD*( 1) C 4- C 5 2.53 1.17 0.049 19. BD ( 1) C 3- C 4 49. BD*( 1) C 4- C 14 1.35 1.00 0.033 19. BD ( 1) C 3- C 4 51. BD*( 1) C 5- H 13 2.13 1.02 0.042 19. BD ( 1) C 3- C 4 61. BD*( 1) C 14- H 17 0.69 0.99 0.023 19. BD ( 1) C 3- C 4 62. BD*( 1) N 18- H 19 1.56 1.00 0.035 19. BD ( 1) C 3- C 4 86. RY ( 1) C 2 1.54 2.17 0.052 19. BD ( 1) C 3- C 4 152. RY ( 1) C 5 1.46 2.02 0.048 19. BD ( 1) C 3- C 4 153. RY ( 2) C 5 0.53 1.54 0.025 19. BD ( 1) C 3- C 4 156. RY ( 5) C 5 0.61 3.42 0.041 19. BD ( 1) C 3- C 4 265. RY ( 1) C 14 0.89 1.35 0.031 20. BD ( 1) C 3- N 18 42. BD*( 1) C 2- C 3 1.28 1.25 0.036 20. BD ( 1) C 3- N 18 44. BD*( 1) C 2- C 7 1.58 1.28 0.040 20. BD ( 1) C 3- N 18 45. BD*( 1) C 3- C 4 1.28 1.25 0.036 20. BD ( 1) C 3- N 18 47. BD*( 1) C 4- C 5 1.58 1.28 0.040 20. BD ( 1) C 3- N 18 86. RY ( 1) C 2 0.86 2.28 0.039 20. BD ( 1) C 3- N 18 115. RY ( 8) C 3 0.58 4.74 0.047 20. BD ( 1) C 3- N 18 130. RY ( 1) C 4 0.86 2.28 0.039 21. BD ( 1) C 4- C 5 45. BD*( 1) C 3- C 4 2.83 1.15 0.051 21. BD ( 1) C 4- C 5 46. BD*( 1) C 3- N 18 3.38 1.00 0.052 21. BD ( 1) C 4- C 5 49. BD*( 1) C 4- C 14 1.64 0.99 0.036 21. BD ( 1) C 4- C 5 50. BD*( 1) C 5- C 6 3.09 1.17 0.054 21. BD ( 1) C 4- C 5 51. BD*( 1) C 5- H 13 0.97 1.01 0.028 21. BD ( 1) C 4- C 5 54. BD*( 1) C 6- C 9 2.85 1.00 0.048 21. BD ( 1) C 4- C 5 108. RY ( 1) C 3 0.70 1.82 0.032 21. BD ( 1) C 4- C 5 109. RY ( 2) C 3 0.73 1.99 0.034 21. BD ( 1) C 4- C 5 114. RY ( 7) C 3 0.56 4.06 0.043 21. BD ( 1) C 4- C 5 136. RY ( 7) C 4 0.56 5.95 0.052 21. BD ( 1) C 4- C 5 149. RY (20) C 4 0.55 5.33 0.048 21. BD ( 1) C 4- C 5 174. RY ( 1) C 6 1.83 1.91 0.053 21. BD ( 1) C 4- C 5 175. RY ( 2) C 6 1.06 1.87 0.040 21. BD ( 1) C 4- C 5 265. RY ( 1) C 14 0.79 1.34 0.029 22. BD ( 2) C 4- C 5 43. BD*( 2) C 2- C 3 20.80 0.28 0.069 22. BD ( 2) C 4- C 5 53. BD*( 2) C 6- C 7 19.85 0.29 0.068 22. BD ( 2) C 4- C 5 59. BD*( 1) C 14- H 15 3.78 0.62 0.043 22. BD ( 2) C 4- C 5 60. BD*( 1) C 14- H 16 3.51 0.63 0.042 22. BD ( 2) C 4- C 5 112. RY ( 5) C 3 0.50 2.23 0.030 22. BD ( 2) C 4- C 5 266. RY ( 2) C 14 0.54 1.20 0.023 23. BD ( 1) C 4- C 14 42. BD*( 1) C 2- C 3 2.75 1.11 0.049 23. BD ( 1) C 4- C 14 45. BD*( 1) C 3- C 4 1.27 1.11 0.034 23. BD ( 1) C 4- C 14 47. BD*( 1) C 4- C 5 1.60 1.13 0.038 23. BD ( 1) C 4- C 14 50. BD*( 1) C 5- C 6 2.24 1.13 0.045 23. BD ( 1) C 4- C 14 108. RY ( 1) C 3 0.58 1.78 0.029 23. BD ( 1) C 4- C 14 109. RY ( 2) C 3 1.57 1.95 0.049 23. BD ( 1) C 4- C 14 116. RY ( 9) C 3 0.69 4.04 0.047 23. BD ( 1) C 4- C 14 152. RY ( 1) C 5 1.49 1.97 0.048 23. BD ( 1) C 4- C 14 160. RY ( 9) C 5 0.52 3.36 0.037 23. BD ( 1) C 4- C 14 260. RY ( 1) H 13 0.51 1.59 0.026 24. BD ( 1) C 5- C 6 47. BD*( 1) C 4- C 5 2.95 1.17 0.052 24. BD ( 1) C 5- C 6 49. BD*( 1) C 4- C 14 2.83 0.99 0.047 24. BD ( 1) C 5- C 6 51. BD*( 1) C 5- H 13 0.97 1.01 0.028 24. BD ( 1) C 5- C 6 52. BD*( 1) C 6- C 7 2.48 1.17 0.048 24. BD ( 1) C 5- C 6 54. BD*( 1) C 6- C 9 1.37 1.00 0.033 24. BD ( 1) C 5- C 6 55. BD*( 1) C 7- H 8 2.61 1.01 0.046 24. BD ( 1) C 5- C 6 57. BD*( 1) C 9- H 11 0.63 0.98 0.022 24. BD ( 1) C 5- C 6 130. RY ( 1) C 4 1.52 2.17 0.051 24. BD ( 1) C 5- C 6 131. RY ( 2) C 4 1.11 1.75 0.039 24. BD ( 1) C 5- C 6 196. RY ( 1) C 7 1.30 2.01 0.046 24. BD ( 1) C 5- C 6 223. RY ( 1) C 9 0.90 1.27 0.030 25. BD ( 1) C 5- H 13 45. BD*( 1) C 3- C 4 3.77 1.04 0.056 25. BD ( 1) C 5- H 13 47. BD*( 1) C 4- C 5 0.58 1.06 0.022 25. BD ( 1) C 5- H 13 50. BD*( 1) C 5- C 6 0.55 1.07 0.022 25. BD ( 1) C 5- H 13 52. BD*( 1) C 6- C 7 3.67 1.07 0.056 25. BD ( 1) C 5- H 13 130. RY ( 1) C 4 1.44 2.06 0.049 25. BD ( 1) C 5- H 13 174. RY ( 1) C 6 1.25 1.80 0.042 26. BD ( 1) C 6- C 7 38. BD*( 1) C 1- C 2 2.83 0.99 0.047 26. BD ( 1) C 6- C 7 44. BD*( 1) C 2- C 7 2.95 1.17 0.052 26. BD ( 1) C 6- C 7 50. BD*( 1) C 5- C 6 2.48 1.17 0.048 26. BD ( 1) C 6- C 7 51. BD*( 1) C 5- H 13 2.61 1.01 0.046 26. BD ( 1) C 6- C 7 54. BD*( 1) C 6- C 9 1.37 1.00 0.033 26. BD ( 1) C 6- C 7 55. BD*( 1) C 7- H 8 0.97 1.01 0.028 26. BD ( 1) C 6- C 7 56. BD*( 1) C 9- H 10 0.63 0.98 0.022 26. BD ( 1) C 6- C 7 86. RY ( 1) C 2 1.52 2.17 0.051 26. BD ( 1) C 6- C 7 87. RY ( 2) C 2 1.11 1.75 0.039 26. BD ( 1) C 6- C 7 152. RY ( 1) C 5 1.30 2.01 0.046 26. BD ( 1) C 6- C 7 223. RY ( 1) C 9 0.90 1.27 0.030 27. BD ( 2) C 6- C 7 43. BD*( 2) C 2- C 3 20.66 0.28 0.068 27. BD ( 2) C 6- C 7 48. BD*( 2) C 4- C 5 20.73 0.28 0.068 27. BD ( 2) C 6- C 7 56. BD*( 1) C 9- H 10 1.29 0.64 0.026 27. BD ( 2) C 6- C 7 57. BD*( 1) C 9- H 11 0.64 0.64 0.018 27. BD ( 2) C 6- C 7 58. BD*( 1) C 9- H 12 3.98 0.63 0.045 27. BD ( 2) C 6- C 7 154. RY ( 3) C 5 2.11 0.78 0.036 27. BD ( 2) C 6- C 7 224. RY ( 2) C 9 0.74 1.23 0.027 28. BD ( 1) C 6- C 9 44. BD*( 1) C 2- C 7 2.22 1.12 0.045 28. BD ( 1) C 6- C 9 47. BD*( 1) C 4- C 5 2.22 1.12 0.045 28. BD ( 1) C 6- C 9 50. BD*( 1) C 5- C 6 1.39 1.13 0.035 28. BD ( 1) C 6- C 9 52. BD*( 1) C 6- C 7 1.39 1.13 0.035 28. BD ( 1) C 6- C 9 152. RY ( 1) C 5 1.44 1.97 0.048 28. BD ( 1) C 6- C 9 153. RY ( 2) C 5 0.69 1.49 0.029 28. BD ( 1) C 6- C 9 196. RY ( 1) C 7 1.44 1.97 0.048 28. BD ( 1) C 6- C 9 197. RY ( 2) C 7 0.69 1.49 0.029 28. BD ( 1) C 6- C 9 204. RY ( 9) C 7 0.51 3.38 0.037 28. BD ( 1) C 6- C 9 218. RY ( 1) H 8 0.52 1.58 0.025 28. BD ( 1) C 6- C 9 260. RY ( 1) H 13 0.52 1.58 0.025 29. BD ( 1) C 7- H 8 42. BD*( 1) C 2- C 3 3.77 1.04 0.056 29. BD ( 1) C 7- H 8 44. BD*( 1) C 2- C 7 0.58 1.06 0.022 29. BD ( 1) C 7- H 8 50. BD*( 1) C 5- C 6 3.67 1.07 0.056 29. BD ( 1) C 7- H 8 52. BD*( 1) C 6- C 7 0.55 1.07 0.022 29. BD ( 1) C 7- H 8 86. RY ( 1) C 2 1.44 2.06 0.049 29. BD ( 1) C 7- H 8 174. RY ( 1) C 6 1.25 1.80 0.042 30. BD ( 1) C 9- H 10 52. BD*( 1) C 6- C 7 3.30 1.06 0.053 30. BD ( 1) C 9- H 10 53. BD*( 2) C 6- C 7 1.28 0.51 0.023 30. BD ( 1) C 9- H 10 175. RY ( 2) C 6 0.56 1.76 0.028 31. BD ( 1) C 9- H 11 50. BD*( 1) C 5- C 6 3.30 1.06 0.053 31. BD ( 1) C 9- H 11 53. BD*( 2) C 6- C 7 1.07 0.51 0.021 31. BD ( 1) C 9- H 11 175. RY ( 2) C 6 0.56 1.76 0.028 32. BD ( 1) C 9- H 12 53. BD*( 2) C 6- C 7 5.29 0.51 0.046 32. BD ( 1) C 9- H 12 176. RY ( 3) C 6 0.87 1.35 0.031 33. BD ( 1) C 14- H 15 47. BD*( 1) C 4- C 5 1.53 1.07 0.036 33. BD ( 1) C 14- H 15 48. BD*( 2) C 4- C 5 3.99 0.52 0.041 33. BD ( 1) C 14- H 15 132. RY ( 3) C 4 0.74 1.22 0.027 34. BD ( 1) C 14- H 16 47. BD*( 1) C 4- C 5 1.66 1.06 0.038 34. BD ( 1) C 14- H 16 48. BD*( 2) C 4- C 5 3.92 0.52 0.040 34. BD ( 1) C 14- H 16 132. RY ( 3) C 4 0.63 1.22 0.025 35. BD ( 1) C 14- H 17 45. BD*( 1) C 3- C 4 3.88 1.04 0.057 35. BD ( 1) C 14- H 17 131. RY ( 2) C 4 0.78 1.65 0.032 36. BD ( 1) N 18- H 19 43. BD*( 2) C 2- C 3 0.70 0.64 0.019 36. BD ( 1) N 18- H 19 45. BD*( 1) C 3- C 4 3.36 1.17 0.056 36. BD ( 1) N 18- H 19 108. RY ( 1) C 3 1.13 1.84 0.041 37. BD ( 1) N 18- H 20 42. BD*( 1) C 2- C 3 3.35 1.17 0.056 37. BD ( 1) N 18- H 20 43. BD*( 2) C 2- C 3 0.79 0.64 0.020 37. BD ( 1) N 18- H 20 108. RY ( 1) C 3 1.13 1.84 0.041 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C9H13N) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.16749 2. CR ( 1) C 2 1.99999 -10.16960 3. CR ( 1) C 3 1.99999 -10.20089 4. CR ( 1) C 4 1.99999 -10.16960 5. CR ( 1) C 5 1.99999 -10.15719 6. CR ( 1) C 6 1.99999 -10.16328 7. CR ( 1) C 7 1.99999 -10.15719 8. CR ( 1) C 9 1.99999 -10.15831 9. CR ( 1) C 14 1.99999 -10.16749 10. CR ( 1) N 18 1.99999 -14.31802 11. LP ( 1) N 18 1.86025 -0.28426 43(v),111(v),324(v),329(v) 12. BD ( 1) C 1- C 2 1.98204 -0.53278 45(v),52(v),44(g),109(v) 196(v),42(g),108(v),116(v) 204(v),218(r) 13. BD ( 1) C 1- H 21 1.98133 -0.46677 43(v),44(v),88(v) 14. BD ( 1) C 1- H 22 1.98032 -0.46958 43(v),44(v),88(v) 15. BD ( 1) C 1- H 23 1.98939 -0.46811 42(v),87(v) 16. BD ( 1) C 2- C 3 1.96714 -0.57743 45(g),49(v),44(g),55(v) 63(v),130(v),196(v),38(g) 46(g),64(v),41(v),200(v) 197(v) 17. BD ( 2) C 2- C 3 1.62163 -0.23523 53(v),48(v),40(v),39(v) 302(v),63(v),65(v),199(v) 132(v),62(v) 18. BD ( 1) C 2- C 7 1.97058 -0.57162 46(v),52(g),54(v),42(g) 174(v),38(g),175(v),55(g) 64(v),109(v),108(v),92(g) 106(g),114(v) 19. BD ( 1) C 3- C 4 1.96714 -0.57743 42(g),38(v),47(g),51(v) 62(v),86(v),152(v),49(g) 46(g),265(v),61(v),156(v) 153(v) 20. BD ( 1) C 3- N 18 1.98993 -0.67995 44(v),47(v),42(g),45(g) 130(v),86(v),115(g) 21. BD ( 1) C 4- C 5 1.97058 -0.57162 46(v),50(g),54(v),45(g) 174(v),49(g),175(v),51(g) 265(v),109(v),108(v),136(g) 114(v),149(g) 22. BD ( 2) C 4- C 5 1.69308 -0.23495 43(v),53(v),59(v),60(v) 266(v),112(v) 23. BD ( 1) C 4- C 14 1.98204 -0.53278 42(v),50(v),47(g),109(v) 152(v),45(g),116(v),108(v) 160(v),260(r) 24. BD ( 1) C 5- C 6 1.97179 -0.56867 47(g),49(v),55(v),52(g) 130(v),54(g),196(v),131(v) 51(g),223(v),57(v) 25. BD ( 1) C 5- H 13 1.98029 -0.46446 45(v),52(v),130(v),174(v) 47(g),50(g) 26. BD ( 1) C 6- C 7 1.97179 -0.56867 44(g),38(v),51(v),50(g) 86(v),54(g),152(v),87(v) 55(g),223(v),56(v) 27. BD ( 2) C 6- C 7 1.66795 -0.23096 48(v),43(v),58(v),154(v) 56(v),224(v),57(v) 28. BD ( 1) C 6- C 9 1.98286 -0.52539 44(v),47(v),152(v),196(v) 50(g),52(g),197(v),153(v) 218(r),260(r),204(v) 29. BD ( 1) C 7- H 8 1.98029 -0.46446 42(v),50(v),86(v),174(v) 44(g),52(g) 30. BD ( 1) C 9- H 10 1.98745 -0.45896 52(v),53(v),175(v) 31. BD ( 1) C 9- H 11 1.98745 -0.45896 50(v),53(v),175(v) 32. BD ( 1) C 9- H 12 1.97873 -0.45674 53(v),176(v) 33. BD ( 1) C 14- H 15 1.98032 -0.46958 48(v),47(v),132(v) 34. BD ( 1) C 14- H 16 1.98133 -0.46677 48(v),47(v),132(v) 35. BD ( 1) C 14- H 17 1.98939 -0.46811 45(v),131(v) 36. BD ( 1) N 18- H 19 1.98695 -0.59496 45(v),108(v),43(v) 37. BD ( 1) N 18- H 20 1.98695 -0.59496 42(v),108(v),43(v) ------ non-Lewis ---------------------------------- 38. BD*( 1) C 1- C 2 0.01549 0.42296 39. BD*( 1) C 1- H 21 0.01169 0.39724 40. BD*( 1) C 1- H 22 0.01216 0.38762 41. BD*( 1) C 1- H 23 0.00492 0.40783 42. BD*( 1) C 2- C 3 0.03029 0.57469 43. BD*( 2) C 2- C 3 0.41286 0.04885 44. BD*( 1) C 2- C 7 0.01974 0.59751 45. BD*( 1) C 3- C 4 0.03027 0.57471 46. BD*( 1) C 3- N 18 0.01891 0.42773 47. BD*( 1) C 4- C 5 0.01973 0.59752 48. BD*( 2) C 4- C 5 0.37054 0.05086 49. BD*( 1) C 4- C 14 0.01549 0.42296 50. BD*( 1) C 5- C 6 0.02309 0.60188 51. BD*( 1) C 5- H 13 0.01558 0.43939 52. BD*( 1) C 6- C 7 0.02309 0.60188 53. BD*( 2) C 6- C 7 0.37752 0.05447 54. BD*( 1) C 6- C 9 0.01559 0.42641 55. BD*( 1) C 7- H 8 0.01557 0.43938 56. BD*( 1) C 9- H 10 0.00581 0.40774 57. BD*( 1) C 9- H 11 0.00581 0.40774 58. BD*( 1) C 9- H 12 0.01236 0.40224 59. BD*( 1) C 14- H 15 0.01216 0.38762 60. BD*( 1) C 14- H 16 0.01169 0.39724 61. BD*( 1) C 14- H 17 0.00492 0.40783 62. BD*( 1) N 18- H 19 0.00834 0.42563 63. BD*( 1) N 18- H 20 0.00834 0.42563 64. RY ( 1) C 1 0.00256 0.77228 65. RY ( 2) C 1 0.00097 0.96820 66. RY ( 3) C 1 0.00062 1.24456 67. RY ( 4) C 1 0.00029 2.31223 68. RY ( 5) C 1 0.00020 1.71020 69. RY ( 6) C 1 0.00009 1.13259 70. RY ( 7) C 1 0.00007 1.30540 71. RY ( 8) C 1 0.00004 1.28826 72. RY ( 9) C 1 0.00002 1.21270 73. RY (10) C 1 0.00002 1.19752 74. RY (11) C 1 0.00001 2.55203 75. RY (12) C 1 0.00001 2.67074 76. RY (13) C 1 0.00001 3.15557 77. RY (14) C 1 0.00000 5.63242 78. RY (15) C 1 0.00000 2.57154 79. RY (16) C 1 0.00000 11.50370 80. RY (17) C 1 0.00000 3.31646 81. RY (18) C 1 0.00000 2.93454 82. RY (19) C 1 0.00000 3.47366 83. RY (20) C 1 0.00000 3.58469 84. RY (21) C 1 0.00000 4.20664 85. RY (22) C 1 0.00000 3.35900 86. RY ( 1) C 2 0.00471 1.59757 87. RY ( 2) C 2 0.00296 1.18316 88. RY ( 3) C 2 0.00163 0.75148 89. RY ( 4) C 2 0.00073 2.42334 90. RY ( 5) C 2 0.00060 2.49056 91. RY ( 6) C 2 0.00041 3.11261 92. RY ( 7) C 2 0.00026 5.41389 93. RY ( 8) C 2 0.00018 1.61532 94. RY ( 9) C 2 0.00012 3.19898 95. RY (10) C 2 0.00011 2.60121 96. RY (11) C 2 0.00010 2.85386 97. RY (12) C 2 0.00007 2.84151 98. RY (13) C 2 0.00004 7.16367 99. RY (14) C 2 0.00003 2.40493 100. RY (15) C 2 0.00002 2.25614 101. RY (16) C 2 0.00001 2.70019 102. RY (17) C 2 0.00001 2.50739 103. RY (18) C 2 0.00001 2.32763 104. RY (19) C 2 0.00000 2.20730 105. RY (20) C 2 0.00000 3.71748 106. RY (21) C 2 0.00000 4.76323 107. RY (22) C 2 0.00000 2.87919 108. RY ( 1) C 3 0.00408 1.24755 109. RY ( 2) C 3 0.00405 1.42081 110. RY ( 3) C 3 0.00137 1.62170 111. RY ( 4) C 3 0.00101 2.04531 112. RY ( 5) C 3 0.00062 1.99278 113. RY ( 6) C 3 0.00055 2.77575 114. RY ( 7) C 3 0.00050 3.48497 115. RY ( 8) C 3 0.00042 4.06244 116. RY ( 9) C 3 0.00012 3.50952 117. RY (10) C 3 0.00012 2.65898 118. RY (11) C 3 0.00007 3.04046 119. RY (12) C 3 0.00005 3.14093 120. RY (13) C 3 0.00003 3.48395 121. RY (14) C 3 0.00002 3.98472 122. RY (15) C 3 0.00001 6.39365 123. RY (16) C 3 0.00001 3.17159 124. RY (17) C 3 0.00001 1.12863 125. RY (18) C 3 0.00000 2.67232 126. RY (19) C 3 0.00000 1.78988 127. RY (20) C 3 0.00000 3.96766 128. RY (21) C 3 0.00000 2.59794 129. RY (22) C 3 0.00000 2.97711 130. RY ( 1) C 4 0.00471 1.59858 131. RY ( 2) C 4 0.00297 1.18314 132. RY ( 3) C 4 0.00163 0.75160 133. RY ( 4) C 4 0.00073 2.45735 134. RY ( 5) C 4 0.00059 2.52249 135. RY ( 6) C 4 0.00041 3.11056 136. RY ( 7) C 4 0.00026 5.37552 137. RY ( 8) C 4 0.00018 1.60540 138. RY ( 9) C 4 0.00012 3.28337 139. RY (10) C 4 0.00011 2.53479 140. RY (11) C 4 0.00010 2.84106 141. RY (12) C 4 0.00007 2.79536 142. RY (13) C 4 0.00004 7.18848 143. RY (14) C 4 0.00003 2.40304 144. RY (15) C 4 0.00002 2.25670 145. RY (16) C 4 0.00001 2.70069 146. RY (17) C 4 0.00001 2.50264 147. RY (18) C 4 0.00001 2.33190 148. RY (19) C 4 0.00000 2.20786 149. RY (20) C 4 0.00000 4.76312 150. RY (21) C 4 0.00000 3.71755 151. RY (22) C 4 0.00000 2.87918 152. RY ( 1) C 5 0.00572 1.44171 153. RY ( 2) C 5 0.00195 0.96339 154. RY ( 3) C 5 0.00098 0.54672 155. RY ( 4) C 5 0.00069 2.06872 156. RY ( 5) C 5 0.00058 2.83988 157. RY ( 6) C 5 0.00033 2.92775 158. RY ( 7) C 5 0.00019 1.64880 159. RY ( 8) C 5 0.00012 2.49554 160. RY ( 9) C 5 0.00008 2.82280 161. RY (10) C 5 0.00008 1.50545 162. RY (11) C 5 0.00005 2.83209 163. RY (12) C 5 0.00003 2.97787 164. RY (13) C 5 0.00001 9.15388 165. RY (14) C 5 0.00001 2.59958 166. RY (15) C 5 0.00001 3.25223 167. RY (16) C 5 0.00001 2.88254 168. RY (17) C 5 0.00001 7.33494 169. RY (18) C 5 0.00000 2.78708 170. RY (19) C 5 0.00000 3.44821 171. RY (20) C 5 0.00000 3.50594 172. RY (21) C 5 0.00000 2.90041 173. RY (22) C 5 0.00000 3.38914 174. RY ( 1) C 6 0.00566 1.33940 175. RY ( 2) C 6 0.00248 1.30258 176. RY ( 3) C 6 0.00163 0.89078 177. RY ( 4) C 6 0.00052 3.45132 178. RY ( 5) C 6 0.00049 2.64318 179. RY ( 6) C 6 0.00040 3.17809 180. RY ( 7) C 6 0.00022 2.25885 181. RY ( 8) C 6 0.00016 3.58327 182. RY ( 9) C 6 0.00014 4.91202 183. RY (10) C 6 0.00006 2.01350 184. RY (11) C 6 0.00005 1.37410 185. RY (12) C 6 0.00003 7.53671 186. RY (13) C 6 0.00002 1.38075 187. RY (14) C 6 0.00001 2.96194 188. RY (15) C 6 0.00001 3.45279 189. RY (16) C 6 0.00001 3.30757 190. RY (17) C 6 0.00000 3.95527 191. RY (18) C 6 0.00000 2.15400 192. RY (19) C 6 0.00000 2.87596 193. RY (20) C 6 0.00000 7.00882 194. RY (21) C 6 0.00000 1.94673 195. RY (22) C 6 0.00000 2.81592 196. RY ( 1) C 7 0.00572 1.44170 197. RY ( 2) C 7 0.00195 0.96301 198. RY ( 3) C 7 0.00107 0.70340 199. RY ( 4) C 7 0.00065 2.04959 200. RY ( 5) C 7 0.00057 2.68870 201. RY ( 6) C 7 0.00033 2.92717 202. RY ( 7) C 7 0.00019 1.64866 203. RY ( 8) C 7 0.00012 2.49314 204. RY ( 9) C 7 0.00008 2.85637 205. RY (10) C 7 0.00008 1.48021 206. RY (11) C 7 0.00005 2.83246 207. RY (12) C 7 0.00003 2.98403 208. RY (13) C 7 0.00001 9.10985 209. RY (14) C 7 0.00001 2.63864 210. RY (15) C 7 0.00001 3.24776 211. RY (16) C 7 0.00001 2.88791 212. RY (17) C 7 0.00001 7.34039 213. RY (18) C 7 0.00000 2.78730 214. RY (19) C 7 0.00000 3.44855 215. RY (20) C 7 0.00000 3.50583 216. RY (21) C 7 0.00000 2.90046 217. RY (22) C 7 0.00000 3.38915 218. RY ( 1) H 8 0.00070 1.05540 219. RY ( 2) H 8 0.00026 2.76887 220. RY ( 3) H 8 0.00018 1.84134 221. RY ( 4) H 8 0.00005 2.28708 222. RY ( 5) H 8 0.00002 2.10042 223. RY ( 1) C 9 0.00278 0.70050 224. RY ( 2) C 9 0.00102 1.00208 225. RY ( 3) C 9 0.00042 1.50685 226. RY ( 4) C 9 0.00019 1.48157 227. RY ( 5) C 9 0.00016 2.25117 228. RY ( 6) C 9 0.00006 1.02022 229. RY ( 7) C 9 0.00004 1.38810 230. RY ( 8) C 9 0.00003 1.74697 231. RY ( 9) C 9 0.00002 1.92753 232. RY (10) C 9 0.00001 0.76565 233. RY (11) C 9 0.00001 1.39344 234. RY (12) C 9 0.00000 3.17083 235. RY (13) C 9 0.00000 2.88873 236. RY (14) C 9 0.00000 3.93843 237. RY (15) C 9 0.00000 3.43986 238. RY (16) C 9 0.00000 5.23166 239. RY (17) C 9 0.00000 3.22480 240. RY (18) C 9 0.00000 3.45358 241. RY (19) C 9 0.00000 6.02762 242. RY (20) C 9 0.00000 7.79843 243. RY (21) C 9 0.00000 5.16302 244. RY (22) C 9 0.00000 3.40336 245. RY ( 1) H 10 0.00067 0.55347 246. RY ( 2) H 10 0.00009 2.02245 247. RY ( 3) H 10 0.00005 1.94323 248. RY ( 4) H 10 0.00004 2.67122 249. RY ( 5) H 10 0.00002 2.12642 250. RY ( 1) H 11 0.00067 0.55347 251. RY ( 2) H 11 0.00009 2.02245 252. RY ( 3) H 11 0.00005 1.94323 253. RY ( 4) H 11 0.00004 2.67122 254. RY ( 5) H 11 0.00002 2.12642 255. RY ( 1) H 12 0.00096 0.56159 256. RY ( 2) H 12 0.00010 1.98410 257. RY ( 3) H 12 0.00005 2.61504 258. RY ( 4) H 12 0.00005 1.90077 259. RY ( 5) H 12 0.00001 2.22474 260. RY ( 1) H 13 0.00070 1.05540 261. RY ( 2) H 13 0.00026 2.76887 262. RY ( 3) H 13 0.00018 1.84134 263. RY ( 4) H 13 0.00005 2.28708 264. RY ( 5) H 13 0.00002 2.10042 265. RY ( 1) C 14 0.00256 0.77228 266. RY ( 2) C 14 0.00097 0.96820 267. RY ( 3) C 14 0.00062 1.24456 268. RY ( 4) C 14 0.00029 2.31223 269. RY ( 5) C 14 0.00020 1.71020 270. RY ( 6) C 14 0.00009 1.13259 271. RY ( 7) C 14 0.00007 1.30540 272. RY ( 8) C 14 0.00004 1.28826 273. RY ( 9) C 14 0.00002 1.21270 274. RY (10) C 14 0.00002 1.19752 275. RY (11) C 14 0.00001 2.55203 276. RY (12) C 14 0.00001 2.67074 277. RY (13) C 14 0.00001 3.15556 278. RY (14) C 14 0.00000 5.63253 279. RY (15) C 14 0.00000 2.57155 280. RY (16) C 14 0.00000 11.50358 281. RY (17) C 14 0.00000 3.31645 282. RY (18) C 14 0.00000 2.93453 283. RY (19) C 14 0.00000 3.47366 284. RY (20) C 14 0.00000 3.58469 285. RY (21) C 14 0.00000 4.20663 286. RY (22) C 14 0.00000 3.35901 287. RY ( 1) H 15 0.00128 0.52594 288. RY ( 2) H 15 0.00009 1.96840 289. RY ( 3) H 15 0.00008 2.05904 290. RY ( 4) H 15 0.00004 2.73070 291. RY ( 5) H 15 0.00002 2.07371 292. RY ( 1) H 16 0.00140 0.49449 293. RY ( 2) H 16 0.00008 2.02101 294. RY ( 3) H 16 0.00006 2.01076 295. RY ( 4) H 16 0.00004 2.77396 296. RY ( 5) H 16 0.00002 2.07111 297. RY ( 1) H 17 0.00069 0.63789 298. RY ( 2) H 17 0.00008 2.32580 299. RY ( 3) H 17 0.00005 1.89146 300. RY ( 4) H 17 0.00004 2.26341 301. RY ( 5) H 17 0.00002 2.16922 302. RY ( 1) N 18 0.00489 0.44637 303. RY ( 2) N 18 0.00170 0.84869 304. RY ( 3) N 18 0.00039 1.08826 305. RY ( 4) N 18 0.00021 1.86901 306. RY ( 5) N 18 0.00014 2.42748 307. RY ( 6) N 18 0.00011 1.41480 308. RY ( 7) N 18 0.00004 1.86392 309. RY ( 8) N 18 0.00004 1.42036 310. RY ( 9) N 18 0.00002 1.74665 311. RY (10) N 18 0.00001 1.80379 312. RY (11) N 18 0.00001 1.99332 313. RY (12) N 18 0.00000 3.79535 314. RY (13) N 18 0.00000 4.36701 315. RY (14) N 18 0.00000 3.70853 316. RY (15) N 18 0.00000 4.31487 317. RY (16) N 18 0.00000 5.74944 318. RY (17) N 18 0.00000 5.96827 319. RY (18) N 18 0.00000 4.85102 320. RY (19) N 18 0.00000 6.24795 321. RY (20) N 18 0.00000 4.32246 322. RY (21) N 18 0.00000 12.46063 323. RY (22) N 18 0.00000 14.27554 324. RY ( 1) H 19 0.00070 1.46273 325. RY ( 2) H 19 0.00060 1.62739 326. RY ( 3) H 19 0.00011 2.05829 327. RY ( 4) H 19 0.00008 2.37789 328. RY ( 5) H 19 0.00002 2.26691 329. RY ( 1) H 20 0.00070 1.46273 330. RY ( 2) H 20 0.00060 1.62739 331. RY ( 3) H 20 0.00011 2.05829 332. RY ( 4) H 20 0.00008 2.37789 333. RY ( 5) H 20 0.00002 2.26691 334. RY ( 1) H 21 0.00140 0.49449 335. RY ( 2) H 21 0.00008 2.02101 336. RY ( 3) H 21 0.00006 2.01076 337. RY ( 4) H 21 0.00004 2.77396 338. RY ( 5) H 21 0.00002 2.07111 339. RY ( 1) H 22 0.00128 0.52594 340. RY ( 2) H 22 0.00009 1.96840 341. RY ( 3) H 22 0.00008 2.05904 342. RY ( 4) H 22 0.00004 2.73070 343. RY ( 5) H 22 0.00002 2.07371 344. RY ( 1) H 23 0.00069 0.63789 345. RY ( 2) H 23 0.00008 2.32580 346. RY ( 3) H 23 0.00005 1.89146 347. RY ( 4) H 23 0.00004 2.26341 348. RY ( 5) H 23 0.00002 2.16922 ------------------------------- Total Lewis 72.38887 ( 97.8228%) Valence non-Lewis 1.50197 ( 2.0297%) Rydberg non-Lewis 0.10916 ( 0.1475%) ------------------------------- Total unit 1 74.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 18 1 END BOND S 1 2 S 1 21 S 1 22 S 1 23 D 2 3 S 2 7 S 3 4 S 3 18 D 4 5 S 4 14 S 5 6 S 5 13 D 6 7 S 6 9 S 7 8 S 9 10 S 9 11 S 9 12 S 14 15 S 14 16 S 14 17 S 18 19 S 18 20 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 5857239 words of 99623771 available 68 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 23 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.37 above minimum (rhomin=1.61113) Initial loops searched 68 bonding pattern(s); 2 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Reference 1: rho*=1.61113, f(w)=0.97134 converged after 108 iterations Reference 2: rho*=1.61113, f(w)=0.97134 converged after 108 iterations Multi-ref( 2): D(W)=0.03290, F(W)=0.29047 converged after 218 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.50000 1.61113 0.04896 0.97134 0.97825 0.97825 2 0.50000 1.61113 0.04896 0.97134 0.97825 0.97825 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 2 0 1 0 0 0 0 0 0 0 0 1 0 0 0 5. C 0 0 0 1 0 2 0 0 0 0 0 0 1 0 0 0 0 6. C 0 0 0 0 2 0 1 0 1 0 0 0 0 0 0 0 0 7. C 0 2 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. C 0 0 0 0 0 1 0 0 0 1 1 1 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 13. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 14. C 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 1 1 15. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 16. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 17. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 18. N 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 ---- --- --- --- --- --- --- 1. C 0 0 0 1 1 1 2. C 0 0 0 0 0 0 3. C 1 0 0 0 0 0 4. C 0 0 0 0 0 0 5. C 0 0 0 0 0 0 6. C 0 0 0 0 0 0 7. C 0 0 0 0 0 0 8. H 0 0 0 0 0 0 9. C 0 0 0 0 0 0 10. H 0 0 0 0 0 0 11. H 0 0 0 0 0 0 12. H 0 0 0 0 0 0 13. H 0 0 0 0 0 0 14. C 0 0 0 0 0 0 15. H 0 0 0 0 0 0 16. H 0 0 0 0 0 0 17. H 0 0 0 0 0 0 18. N 1 1 1 0 0 0 19. H 1 0 0 0 0 0 20. H 1 0 0 0 0 0 21. H 0 0 0 0 0 0 22. H 0 0 0 0 0 0 23. H 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 27.35 2* 27.35 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7 3 4.74 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 4 3.54 ( C 3- C 4), C 3- N 18, C 4, ( N 18) 5 3.54 ( C 2- C 7), ( C 3- C 4), C 3- N 18, C 4- C 5, ( C 5- C 6), C 6- C 7, C 2, ( N 18) 6 2.61 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4 7 2.61 ( C 2- C 7), ( C 5- C 6), C 6- C 7, C 2 8 2.18 ( C 2- C 7), ( C 5- C 6), C 6- C 7, C 5 9 2.18 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 7 10 0.47 ( C 5- C 6), C 6- C 9, ( C 9- H 12), C 5 11 0.47 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 9, ( C 9- H 12), C 7 12 0.43 C 1- C 2, ( C 1- H 22), ( C 2- C 7), C 7 13 0.43 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 14, ( C 5- C 6), C 6- C 7, ( C 14- H 15), C 5 14 0.42 ( C 3- C 4), C 4- C 14, ( C 14- H 15), C 3 15 0.42 C 1- C 2, ( C 1- H 22), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 3 16 0.41 C 1- C 2, ( C 1- H 21), ( C 2- C 7), C 7 17 0.41 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 14, ( C 5- C 6), C 6- C 7, ( C 14- H 16), C 5 18 0.37 ( C 5- C 6), C 6- C 9, ( C 9- H 12), H 12 19 0.37 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 9, ( C 9- H 12), H 12 20 0.36 ( C 3- C 4), C 4- C 14, ( C 14- H 16), C 3 21 0.36 C 1- C 2, ( C 1- H 21), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 3 22 0.36 ( C 3- C 4), C 4- C 14, ( C 14- H 15), H 15 23 0.36 C 1- C 2, ( C 1- H 22), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, H 22 24 0.36 C 1- C 2, ( C 1- H 22), ( C 2- C 7), H 22 25 0.36 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 14, ( C 5- C 6), C 6- C 7, ( C 14- H 15), H 15 26 0.35 ( C 3- C 4), C 4- C 14, ( C 14- H 16), H 16 27 0.35 C 1- C 2, ( C 1- H 21), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, H 21 28 0.35 C 1- C 2, ( C 1- H 21), ( C 2- C 7), H 21 29 0.35 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 14, ( C 5- C 6), C 6- C 7, ( C 14- H 16), H 16 30 0.34 C 5- C 6, ( C 5- H 13), ( C 6- C 7), C 7 31 0.34 ( C 5- C 6), C 6- C 7, ( C 7- H 8), C 5 32 0.34 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- H 13), C 7 33 0.34 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- H 8), C 5 34 0.28 ( C 5- C 6), C 6- C 7, ( C 7- H 8), H 8 35 0.28 C 5- C 6, ( C 5- H 13), ( C 6- C 7), H 13 36 0.28 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 7- H 8), H 8 37 0.28 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- H 13), H 13 38 0.27 ( C 2- C 3), C 3- N 18, ( N 18- H 20), H 20 39 0.27 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 3- N 18, C 4- C 5, ( C 5- C 6), C 6- C 7, ( N 18- H 19), H 19 40 0.27 ( C 3- C 4), C 3- N 18, ( N 18- H 19), C 4 41 0.27 ( C 2- C 7), ( C 3- C 4), C 3- N 18, C 4- C 5, ( C 5- C 6), C 6- C 7, ( N 18- H 20), C 2 42 0.27 ( C 2- C 3), C 3- N 18, ( N 18- H 20), C 2 43 0.27 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 3- N 18, C 4- C 5, ( C 5- C 6), C 6- C 7, ( N 18- H 19), C 4 44 0.26 ( C 3- C 4), C 3- N 18, ( N 18- H 19), H 19 45 0.26 ( C 4- C 5), ( C 5- C 6), C 4, C 5 46 0.26 ( C 2- C 7), ( C 6- C 7), C 2, C 7 47 0.26 ( C 2- C 7), ( C 3- C 4), C 3- N 18, C 4- C 5, ( C 5- C 6), C 6- C 7, ( N 18- H 20), H 20 48 0.26 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 4, C 5 49 0.26 C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 2, C 7 50 0.25 ( C 5- C 6), C 6- C 9, ( C 9- H 11), C 5 51 0.25 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 9, ( C 9- H 10), C 7 52 0.24 ( C 5- C 6), C 6- C 9, ( C 9- H 10), C 5 53 0.24 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 9, ( C 9- H 11), C 7 54 0.22 ( C 1- C 2), ( C 2- C 7), C 1, C 2 55 0.22 ( C 4- C 5), ( C 4- C 14), C 4, C 14 56 0.22 ( C 1- C 2), C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 1, C 2 57 0.22 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 4- C 14), ( C 5- C 6), C 6- C 7, C 4, C 14 58 0.21 ( C 5- C 6), C 6- C 9, ( C 9- H 11), H 11 59 0.21 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 9, ( C 9- H 10), H 10 60 0.20 ( C 3- C 4), C 4- C 14, ( C 14- H 17), C 3 61 0.20 C 1- C 2, ( C 1- H 23), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 3 62 0.20 C 1- C 2, ( C 1- H 23), ( C 2- C 3), C 3 63 0.20 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 14, ( C 5- C 6), C 6- C 7, ( C 14- H 17), C 3 64 0.19 C 2- C 3, ( C 2- C 7), ( C 3- N 18), N 18 65 0.19 C 3- C 4, ( C 3- N 18), ( C 4- C 5), N 18 66 0.19 C 2- C 3, C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), ( C 3- N 18), C 4- C 5, ( C 5- C 6), C 6- C 7, N 18 67 0.19 C 2- C 3, ( C 2- C 7), ( C 3- N 18), ( C 5- C 6), C 6- C 7, N 18 68 0.19 ( C 2- C 7), C 6- C 7, ( C 6- C 9), C 9 69 0.19 ( C 4- C 5), C 5- C 6, ( C 6- C 9), C 9 70 0.19 C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 6- C 7, ( C 6- C 9), C 9 71 0.19 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 6- C 7, ( C 6- C 9), C 9 72 0.18 ( C 2- C 3), C 2- C 7, ( C 7- H 8), H 8 73 0.18 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 5- C 6), ( C 5- H 13), C 6- C 7, H 13 74 0.17 ( C 3- C 4), C 4- C 5, ( C 5- H 13), H 13 75 0.17 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, ( C 7- H 8), H 8 76 0.13 ( C 1- C 2), C 2- C 7, ( C 6- C 7), C 6 77 0.13 C 4- C 5, ( C 4- C 14), ( C 5- C 6), C 6 78 0.13 ( C 1- C 2), C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6 79 0.13 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, C 4- C 5, ( C 4- C 14), ( C 5- C 6), ( C 5- C 6), C 6- C 7, C 6 80 0.11 ( C 5- C 6), ( C 6- C 9), C 5, C 6 81 0.11 ( C 6- C 7), ( C 6- C 9), C 6, C 7 82 0.11 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 5- C 6), C 6- C 7, ( C 6- C 9), C 5, C 6 83 0.11 C 2- C 3, ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), ( C 6- C 9), C 6, C 7 84 0.10 ( C 1- C 2), ( C 2- C 7), C 2, C 7 85 0.10 ( C 4- C 5), ( C 4- C 14), C 4, C 5 86 0.10 ( C 1- C 2), C 2- C 3, ( C 2- C 7), ( C 2- C 7), ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 6- C 7, C 2, C 7 87 0.10 C 2- C 3, ( C 2- C 7), ( C 3- C 4), ( C 4- C 14), ( C 5- C 6), C 6- C 7, C 4, C 5 88 0.10 ( C 3- C 4), C 4- C 5, ( C 5- C 6), C 3 89-158 3.66 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0090 1.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0511 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0182 0.0878 1.4021 0.0000 0.0000 0.0000 1.4453 0.0000 0.0000 c 0.9671 --- 1.3501 0.0000 0.0000 0.0000 1.3939 0.0000 0.0000 i 0.0511 --- 0.0519 0.0000 0.0000 0.0000 0.0514 0.0000 0.0000 3. C t 0.0000 1.4021 0.0386 1.4021 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.3501 --- 1.3501 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0519 --- 0.0519 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.4021 0.0878 1.4453 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.3501 --- 1.3939 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0519 --- 0.0514 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.4453 0.0591 1.4527 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3939 --- 1.4016 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0514 --- 0.0511 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.4527 0.0602 1.4527 0.0000 1.0149 c 0.0000 0.0000 0.0000 0.0000 1.4016 --- 1.4016 0.0000 0.9650 i 0.0000 0.0000 0.0000 0.0000 0.0511 --- 0.0511 0.0000 0.0500 7. C t 0.0000 1.4453 0.0000 0.0000 0.0000 1.4527 0.0591 0.9823 0.0000 c 0.0000 1.3939 0.0000 0.0000 0.0000 1.4016 --- 0.7854 0.0000 i 0.0000 0.0514 0.0000 0.0000 0.0000 0.0511 --- 0.1969 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9823 0.0092 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7854 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1969 --- 0.0000 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0149 0.0000 0.0000 0.0090 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9650 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0500 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9928 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7917 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2012 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9928 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7917 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2012 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9832 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7812 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2020 13. H t 0.0000 0.0000 0.0000 0.0000 0.9823 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7854 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1969 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 1.0182 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9671 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0511 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. N t 0.0000 0.0000 1.0778 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2800 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.9849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.9841 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7885 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0778 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7978 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2800 4. C t 0.0000 0.0000 0.0000 0.0000 1.0182 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9671 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0511 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.9823 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7854 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1969 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.9928 0.9928 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7917 0.7917 0.7812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2012 0.2012 0.2020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0090 0.9841 0.9849 0.9960 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.7885 0.7776 0.7855 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.1956 0.2073 0.2105 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.9841 0.0073 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7885 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1956 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.9849 0.0000 0.0070 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7776 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2073 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.9960 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7855 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2105 0.0000 0.0000 --- 0.0000 18. N t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9398 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9893 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6155 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3739 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9893 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6155 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3739 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 ---- ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.9849 0.9841 0.9960 c 0.0000 0.0000 0.7776 0.7885 0.7855 i 0.0000 0.0000 0.2073 0.1956 0.2105 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 14. C t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 18. N t 0.9893 0.9893 0.0000 0.0000 0.0000 c 0.6155 0.6155 0.0000 0.0000 0.0000 i 0.3739 0.3739 0.0000 0.0000 0.0000 19. H t 0.0053 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0053 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0070 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0073 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9832 3.3188 0.6644 2. C 3.8656 3.7112 0.1544 3. C 3.8820 3.4981 0.3839 4. C 3.8656 3.7112 0.1544 5. C 3.8804 3.5809 0.2994 6. C 3.9203 3.7682 0.1521 7. C 3.8804 3.5809 0.2994 8. H 0.9823 0.7854 0.1969 9. C 3.9838 3.3295 0.6543 10. H 0.9928 0.7917 0.2012 11. H 0.9928 0.7917 0.2012 12. H 0.9832 0.7812 0.2020 13. H 0.9823 0.7854 0.1969 14. C 3.9832 3.3188 0.6644 15. H 0.9841 0.7885 0.1956 16. H 0.9849 0.7776 0.2073 17. H 0.9960 0.7855 0.2105 18. N 3.0565 2.0288 1.0278 19. H 0.9893 0.6155 0.3739 20. H 0.9893 0.6155 0.3739 21. H 0.9849 0.7776 0.2073 22. H 0.9841 0.7885 0.1956 23. H 0.9960 0.7855 0.2105 $NRTSTR STR ! Wgt = 27.35% LONE 18 1 END BOND S 1 2 S 1 21 S 1 22 S 1 23 S 2 3 D 2 7 D 3 4 S 3 18 S 4 5 S 4 14 D 5 6 S 5 13 S 6 7 S 6 9 S 7 8 S 9 10 S 9 11 S 9 12 S 14 15 S 14 16 S 14 17 S 18 19 S 18 20 END END STR ! Wgt = 27.35% LONE 18 1 END BOND S 1 2 S 1 21 S 1 22 S 1 23 D 2 3 S 2 7 S 3 4 S 3 18 D 4 5 S 4 14 S 5 6 S 5 13 D 6 7 S 6 9 S 7 8 S 9 10 S 9 11 S 9 12 S 14 15 S 14 16 S 14 17 S 18 19 S 18 20 END END $END Maximum scratch memory used by NBO was 6071387 words Maximum scratch memory used by G09NBO was 670915 words Read Unf file /scratch/webmo-13362/124521/Gau-3191.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Mesitylamine NAtoms= 23 NBasis= 348 NBsUse= 347 ICharg= 0 Multip= 1 NE= 74 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 23 LenBuf= 4000 N= 23 0 0 0 0 Recovered energy= -405.678986474 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-311+G(2d,p)\C9H13N1\ZDANOVSKAIA\22-M ay-2017\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom= Connectivity\\Mesitylamine\\0,1\C\C,1,1.506807971\C,2,1.405622091,1,12 0.3257569\C,3,1.405622091,2,119.9231777,1,178.7817151,0\C,4,1.39228955 7,3,118.9519922,2,0.6433096,0\C,5,1.393077932,4,122.3725733,3,-0.09037 886,0\C,6,1.393077932,5,117.4230035,4,-0.44606389,0\H,7,1.085985914,6, 119.2057191,5,-179.3066192,0\C,6,1.508983107,5,121.283438,4,178.410901 5,0\H,9,1.092158467,6,111.3990819,5,30.37738059,0\H,9,1.092158467,6,11 1.3990819,5,150.8098264,0\H,9,1.09519247,6,111.4747776,5,-89.40639648, 0\H,5,1.085985914,4,118.4212601,3,-179.8449176,0\C,4,1.506807971,3,120 .3257569,2,-178.7817151,0\H,14,1.096982783,4,112.0247911,3,-61.9689217 5,0\H,14,1.095021582,4,111.6750025,3,58.18266411,0\H,14,1.090205879,4, 110.8730195,3,178.4071238,0\N,3,1.404540173,2,119.9896962,1,2.37055131 ,0\H,18,1.009349705,3,114.9865425,2,-26.3455423,0\H,18,1.009349705,3,1 14.9865425,2,-157.2456991,0\H,1,1.095021582,2,111.6750025,3,-58.182664 11,0\H,1,1.096982783,2,112.0247911,3,61.96892175,0\H,1,1.090205879,2,1 10.8730195,3,-178.4071238,0\\Version=EM64L-G09RevD.01\State=1-A'\HF=-4 05.6789865\RMSD=5.140e-10\Dipole=0.3716527,-0.3636682,-0.2070303\Quadr upole=2.3591257,-4.4452034,2.0860777,-2.0761977,-0.1791868,1.2603559\P G=CS [SG(C3H1N1),X(C6H12)]\\@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 14 minutes 1.6 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon May 22 20:52:20 2017.