Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/165342/Gau-507405.inp" -scrdir="/scratch/webmo-1704971/165342/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 507406. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Sep-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------------ C7H5NF3(-1) para benzyne + NH2 anion ------------------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 N 5 B8 6 A7 7 D6 0 H 9 B9 5 A8 6 D7 0 H 9 B10 5 A9 6 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 2 A11 7 D10 0 F 1 B13 2 A12 3 D11 0 F 1 B14 2 A13 3 D12 0 F 1 B15 2 A14 3 D13 0 Variables: B1 1.48125 B2 1.39182 B3 1.39105 B4 1.40187 B5 1.41222 B6 1.41359 B7 1.09113 B8 1.42396 B9 1.01525 B10 1.01386 B11 1.0896 B12 1.08306 B13 1.36536 B14 1.36964 B15 1.37342 A1 120.75771 A2 118.83388 A3 119.91037 A4 123.94631 A5 119.3962 A6 116.50771 A7 117.66249 A8 107.93751 A9 113.87733 A10 120.9135 A11 120.72775 A12 114.03395 A13 113.69289 A14 113.77948 D1 -179.01442 D2 1.05742 D3 -1.50469 D4 0.14067 D5 179.45222 D6 178.83523 D7 15.51408 D8 139.4736 D9 178.18728 D10 -179.47382 D11 -5.54919 D12 -126.25728 D13 114.81561 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 1.481250 3 6 0 1.196043 0.000000 2.193039 4 6 0 1.149437 -0.020961 3.583154 5 6 0 -0.088002 -0.063994 4.240524 6 6 0 -1.334358 -0.057776 3.576514 7 6 0 -1.226027 -0.018161 2.184637 8 1 0 -2.134420 -0.008016 1.580242 9 7 0 -0.097583 -0.077882 5.664386 10 1 0 -1.030323 -0.339406 5.968257 11 1 0 0.604452 -0.684178 6.073616 12 1 0 2.081963 0.001503 4.146278 13 1 0 2.147586 0.022277 1.676235 14 9 0 1.241148 0.120584 -0.556082 15 9 0 -0.741745 1.011344 -0.550367 16 9 0 -0.527489 -1.140775 -0.553789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481250 0.000000 3 C 2.497987 1.391820 0.000000 4 C 3.763062 2.395755 1.391053 0.000000 5 C 4.241920 2.761419 2.417656 1.401871 0.000000 6 C 3.817761 2.484749 2.884488 2.484076 1.412215 7 C 2.505217 1.413586 2.422153 2.756571 2.350292 8 H 2.655745 2.136730 3.386380 3.846497 3.356794 9 N 5.665762 4.184998 3.705372 2.426896 1.423962 10 H 6.066041 4.616275 4.395927 3.246764 1.987179 11 H 6.141846 4.682231 3.984590 2.634249 2.055321 12 H 4.639633 3.381856 2.144761 1.089596 2.172998 13 H 2.724406 2.156535 1.083059 2.152791 3.403068 14 F 1.365363 2.388663 2.752134 4.142670 4.980777 15 F 1.369637 2.387566 3.507723 4.661353 4.953420 16 F 1.373424 2.391861 3.437586 4.602212 4.933361 6 7 8 9 10 6 C 0.000000 7 C 1.396648 0.000000 8 H 2.151204 1.091135 0.000000 9 N 2.426773 3.658634 4.564408 0.000000 10 H 2.427383 3.802273 4.536908 1.015252 0.000000 11 H 3.222868 4.349527 5.305566 1.013862 1.674054 12 H 3.464014 3.845936 4.935841 2.657325 3.622451 13 H 3.967543 3.411946 4.283190 4.577790 5.352698 14 F 4.872719 3.690223 3.996859 6.365989 6.923740 15 F 4.304109 2.962205 2.741921 6.342280 6.663352 16 F 4.345495 3.040920 2.901630 6.322995 6.590305 11 12 13 14 15 11 H 0.000000 12 H 2.523456 0.000000 13 H 4.713523 2.471002 0.000000 14 F 6.708645 4.778425 2.411335 0.000000 15 F 6.968802 5.572395 3.779451 2.173787 0.000000 16 F 6.738863 5.495878 3.671747 2.172351 2.162760 16 16 F 0.000000 Stoichiometry C7H5F3N(1-) Framework group C1[X(C7H5F3N)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.823869 0.002293 0.007379 2 6 0 0.342992 0.011541 -0.024559 3 6 0 -0.361390 1.211954 -0.028720 4 6 0 -1.751889 1.173836 -0.038174 5 6 0 -2.417502 -0.059818 -0.020900 6 6 0 -1.761056 -1.310185 -0.024456 7 6 0 -0.368019 -1.210186 -0.033036 8 1 0 0.230954 -2.122203 -0.038642 9 7 0 -3.841363 -0.060637 -0.037806 10 1 0 -4.156448 -0.993833 0.208370 11 1 0 -4.259355 0.638319 0.566065 12 1 0 -2.308751 2.110028 -0.064052 13 1 0 0.161515 2.160417 -0.030948 14 9 0 2.389918 1.241004 -0.089574 15 9 0 2.391479 -0.733518 -0.998756 16 9 0 2.349669 -0.539139 1.154846 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8487223 0.6304889 0.5683420 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 0.6293480000D+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 **** 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 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.1142710000D+05 0.1800930156D-02 0.1722350000D+04 0.1374190119D-01 0.3957460000D+03 0.6813340591D-01 0.1151390000D+03 0.2333250202D+00 0.3360260000D+02 0.5890860511D+00 0.4919010000D+01 0.2995050260D+00 SP 3 1.00 0.000000000000 0.5544410000D+02 0.1145360155D+00 0.3546088738D-01 0.1263230000D+02 0.9205121249D+00 0.2374509155D+00 0.3717560000D+01 -0.3378040458D-02 0.8204577080D+00 SP 1 1.00 0.000000000000 0.1165450000D+01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3218920000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1076000000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8750000000D+00 0.1000000000D+01 **** There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 599.4731786364 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 327 RedAO= T EigKep= 2.10D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 ExpMin= 4.38D-02 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -624.228867551 A.U. after 19 cycles NFock= 19 Conv=0.73D-08 -V/T= 2.0034 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.57793 -24.57086 -24.56938 -14.16162 -10.28293 Alpha occ. eigenvalues -- -10.04210 -10.02761 -10.02700 -10.01583 -10.00618 Alpha occ. eigenvalues -- -9.95188 -1.17179 -1.08837 -1.08104 -0.75606 Alpha occ. eigenvalues -- -0.69382 -0.61459 -0.57285 -0.54402 -0.46731 Alpha occ. eigenvalues -- -0.46423 -0.45330 -0.43574 -0.39190 -0.35337 Alpha occ. eigenvalues -- -0.35066 -0.33747 -0.33359 -0.29851 -0.29561 Alpha occ. eigenvalues -- -0.28952 -0.27730 -0.26527 -0.26021 -0.23426 Alpha occ. eigenvalues -- -0.22209 -0.19252 -0.16086 -0.08902 -0.05682 Alpha occ. eigenvalues -- -0.01150 Alpha virt. eigenvalues -- 0.11380 0.12732 0.13575 0.14037 0.14788 Alpha virt. eigenvalues -- 0.15540 0.16079 0.16267 0.18265 0.18872 Alpha virt. eigenvalues -- 0.19330 0.19984 0.21375 0.21605 0.23647 Alpha virt. eigenvalues -- 0.24058 0.24582 0.24927 0.25599 0.25990 Alpha virt. eigenvalues -- 0.26807 0.27480 0.28272 0.28572 0.29121 Alpha virt. eigenvalues -- 0.29351 0.30663 0.30780 0.31401 0.32423 Alpha virt. eigenvalues -- 0.33100 0.33531 0.34345 0.34684 0.35128 Alpha virt. eigenvalues -- 0.35470 0.36301 0.36551 0.37112 0.37828 Alpha virt. eigenvalues -- 0.39050 0.39500 0.39811 0.40436 0.41541 Alpha virt. eigenvalues -- 0.42643 0.44383 0.45518 0.45878 0.46963 Alpha virt. eigenvalues -- 0.48113 0.49014 0.49616 0.50344 0.50941 Alpha virt. eigenvalues -- 0.53705 0.54656 0.55268 0.56528 0.57952 Alpha virt. eigenvalues -- 0.61808 0.63036 0.64194 0.64357 0.67183 Alpha virt. eigenvalues -- 0.68099 0.69452 0.70251 0.70921 0.71966 Alpha virt. eigenvalues -- 0.72639 0.73578 0.73882 0.75813 0.76924 Alpha virt. eigenvalues -- 0.77589 0.78768 0.79890 0.81606 0.82565 Alpha virt. eigenvalues -- 0.83851 0.84101 0.85250 0.86673 0.87348 Alpha virt. eigenvalues -- 0.88160 0.89079 0.90816 0.91814 0.93406 Alpha virt. eigenvalues -- 0.94256 0.95260 0.96000 0.97478 0.99016 Alpha virt. eigenvalues -- 0.99309 1.00683 1.02554 1.02931 1.04550 Alpha virt. eigenvalues -- 1.04858 1.06629 1.12110 1.15176 1.18319 Alpha virt. eigenvalues -- 1.20021 1.20468 1.25153 1.26245 1.29596 Alpha virt. eigenvalues -- 1.30668 1.33802 1.35407 1.37497 1.39065 Alpha virt. eigenvalues -- 1.39784 1.41455 1.43461 1.44444 1.46701 Alpha virt. eigenvalues -- 1.47423 1.48837 1.50041 1.50380 1.52480 Alpha virt. eigenvalues -- 1.53498 1.54958 1.55293 1.56843 1.57218 Alpha virt. eigenvalues -- 1.58401 1.60770 1.61249 1.62356 1.63694 Alpha virt. eigenvalues -- 1.64556 1.65915 1.67918 1.69976 1.78959 Alpha virt. eigenvalues -- 1.79481 1.81624 1.82056 1.83791 1.87033 Alpha virt. eigenvalues -- 1.90939 1.94096 1.98217 2.03421 2.04331 Alpha virt. eigenvalues -- 2.05512 2.07535 2.08169 2.10707 2.10833 Alpha virt. eigenvalues -- 2.13205 2.13607 2.18597 2.19914 2.26828 Alpha virt. eigenvalues -- 2.27823 2.29399 2.29659 2.32105 2.36365 Alpha virt. eigenvalues -- 2.42073 2.44138 2.45327 2.48934 2.60528 Alpha virt. eigenvalues -- 2.61705 2.67794 2.68607 2.69272 2.71284 Alpha virt. eigenvalues -- 2.74808 2.76512 2.77854 2.82059 2.83254 Alpha virt. eigenvalues -- 2.87157 2.89858 2.92528 2.95226 2.98519 Alpha virt. eigenvalues -- 2.99391 3.01455 3.04991 3.11051 3.12103 Alpha virt. eigenvalues -- 3.20564 3.23103 3.25831 3.29421 3.31019 Alpha virt. eigenvalues -- 3.31528 3.34367 3.36428 3.37596 3.42798 Alpha virt. eigenvalues -- 3.45880 3.47053 3.49368 3.51533 3.56247 Alpha virt. eigenvalues -- 3.57108 3.58299 3.59432 3.62187 3.62622 Alpha virt. eigenvalues -- 3.65902 3.66435 3.68182 3.70675 3.73361 Alpha virt. eigenvalues -- 3.75883 3.76372 3.77321 3.78853 3.80269 Alpha virt. eigenvalues -- 3.82326 3.84946 3.86386 3.89615 3.95171 Alpha virt. eigenvalues -- 3.95608 3.98712 4.02323 4.07361 4.10413 Alpha virt. eigenvalues -- 4.12388 4.15460 4.21011 4.23672 4.27522 Alpha virt. eigenvalues -- 4.32012 4.32592 4.37537 4.47091 4.60575 Alpha virt. eigenvalues -- 4.80094 4.89663 4.97091 5.00488 5.13830 Alpha virt. eigenvalues -- 5.16556 5.23072 5.30237 5.39187 5.47270 Alpha virt. eigenvalues -- 5.49151 6.45494 6.49066 6.51498 6.52768 Alpha virt. eigenvalues -- 6.55226 6.58802 6.63418 6.80746 6.88453 Alpha virt. eigenvalues -- 9.14361 9.16374 9.17654 9.26908 9.28216 Alpha virt. eigenvalues -- 9.28618 9.30130 9.37552 9.41139 9.58485 Alpha virt. eigenvalues -- 9.71224 9.72603 9.79313 9.89539 9.95197 Alpha virt. eigenvalues -- 23.80518 24.00100 24.16028 24.19519 24.23559 Alpha virt. eigenvalues -- 24.24057 24.32358 35.84098 66.95493 66.98320 Alpha virt. eigenvalues -- 67.02777 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.57793 -24.57086 -24.56938 -14.16162 -10.28293 1 1 C 1S 0.00003 0.00003 0.00003 0.00000 0.56341 2 2S -0.00010 -0.00010 -0.00010 -0.00000 0.46309 3 2PX -0.00005 -0.00004 -0.00005 0.00003 0.00193 4 2PY -0.00016 0.00007 0.00004 -0.00002 0.00003 5 2PZ 0.00001 0.00014 -0.00015 0.00000 0.00003 6 3S -0.00056 -0.00054 -0.00052 -0.00008 0.01982 7 3PX 0.00068 0.00054 0.00053 -0.00020 -0.00299 8 3PY 0.00160 -0.00082 -0.00055 0.00011 -0.00014 9 3PZ -0.00012 -0.00132 0.00146 -0.00001 -0.00006 10 4S 0.01287 0.01291 0.01144 0.00121 -0.01394 11 4PX 0.00058 0.00015 0.00033 -0.00124 0.00239 12 4PY 0.00733 -0.00241 -0.00181 -0.00001 -0.00248 13 4PZ -0.00056 -0.00348 0.00369 -0.00008 0.00035 14 5S 0.00628 -0.00860 -0.01127 0.02066 0.02447 15 5PX -0.00138 0.00264 0.00335 -0.00379 -0.00439 16 5PY 0.00267 -0.00217 -0.00154 0.00015 0.00016 17 5PZ 0.00002 0.00001 0.00001 -0.00003 -0.00012 18 6D 0 -0.00003 0.00004 0.00008 0.00001 -0.00024 19 6D+1 -0.00001 -0.00011 0.00011 -0.00000 0.00000 20 6D-1 -0.00001 0.00009 -0.00008 -0.00000 0.00000 21 6D+2 -0.00011 -0.00004 -0.00002 -0.00001 0.00017 22 6D-2 0.00017 -0.00007 -0.00004 0.00000 -0.00000 23 7D 0 -0.00129 0.00060 0.00095 -0.00021 0.00074 24 7D+1 -0.00006 -0.00077 0.00082 -0.00001 0.00010 25 7D-1 -0.00028 0.00123 -0.00093 -0.00001 0.00004 26 7D+2 -0.00093 0.00016 0.00027 0.00024 0.00084 27 7D-2 0.00088 -0.00103 -0.00079 -0.00005 -0.00024 28 2 C 1S 0.00000 0.00000 0.00001 0.00000 0.00034 29 2S -0.00002 -0.00002 -0.00002 -0.00000 0.00020 30 2PX -0.00001 0.00003 0.00004 0.00001 0.00066 31 2PY 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 32 2PZ -0.00000 -0.00000 0.00000 0.00001 0.00001 33 3S 0.00045 0.00031 0.00028 0.00028 0.00208 34 3PX 0.00009 -0.00001 -0.00009 -0.00005 -0.00208 35 3PY -0.00009 -0.00012 -0.00010 0.00001 0.00014 36 3PZ 0.00000 -0.00004 0.00004 -0.00002 -0.00004 37 4S -0.00420 -0.00241 -0.00106 -0.00941 -0.00352 38 4PX -0.00443 -0.00470 -0.00381 0.00235 0.00649 39 4PY -0.00678 -0.00451 -0.00445 0.00001 0.00314 40 4PZ 0.00016 0.00112 -0.00122 0.00008 0.00002 41 5S 0.02508 -0.01027 -0.00128 0.00437 -0.00558 42 5PX -0.00580 0.00139 0.00050 -0.02080 -0.01601 43 5PY -0.04084 0.04670 0.03896 -0.00110 -0.02902 44 5PZ -0.00031 0.00048 -0.00062 -0.00069 -0.00021 45 6D 0 -0.00003 -0.00001 -0.00001 -0.00003 -0.00012 46 6D+1 -0.00000 -0.00001 0.00001 0.00001 0.00001 47 6D-1 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 48 6D+2 -0.00001 0.00003 0.00003 0.00004 0.00034 49 6D-2 0.00000 0.00003 0.00002 -0.00001 -0.00000 50 7D 0 0.00046 0.00003 -0.00008 0.00049 0.00136 51 7D+1 0.00000 0.00012 -0.00016 -0.00005 -0.00013 52 7D-1 0.00007 -0.00007 -0.00003 0.00002 0.00001 53 7D+2 0.00044 -0.00038 -0.00035 -0.00022 -0.00792 54 7D-2 -0.00007 -0.00016 -0.00014 -0.00022 -0.00005 55 3 C 1S 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 56 2S -0.00003 0.00002 0.00001 0.00002 0.00006 57 2PX -0.00001 0.00003 0.00002 -0.00006 0.00023 58 2PY 0.00005 0.00001 0.00001 -0.00007 -0.00004 59 2PZ 0.00000 0.00000 -0.00002 0.00001 0.00001 60 3S 0.00020 -0.00032 -0.00028 -0.00007 -0.00153 61 3PX 0.00010 -0.00024 -0.00024 0.00016 -0.00141 62 3PY -0.00032 0.00003 0.00001 0.00037 0.00095 63 3PZ -0.00000 0.00001 0.00004 -0.00004 -0.00003 64 4S 0.00452 0.00190 0.00251 0.00094 0.00260 65 4PX 0.00190 0.00365 0.00234 0.00040 -0.00279 66 4PY -0.00093 -0.00077 -0.00071 -0.00194 -0.00178 67 4PZ -0.00008 -0.00022 0.00021 -0.00006 0.00000 68 5S 0.04320 -0.04447 -0.04428 -0.03924 0.00596 69 5PX 0.00968 -0.01748 -0.01302 0.01005 0.01967 70 5PY -0.00808 0.01349 0.01192 0.00133 -0.00947 71 5PZ 0.00024 -0.00047 0.00048 0.00046 0.00010 72 6D 0 0.00000 0.00002 0.00002 0.00004 0.00013 73 6D+1 0.00001 0.00001 0.00001 0.00000 -0.00001 74 6D-1 -0.00000 -0.00003 0.00002 -0.00000 -0.00000 75 6D+2 -0.00001 -0.00003 -0.00003 -0.00003 0.00001 76 6D-2 0.00002 0.00004 0.00003 -0.00002 -0.00001 77 7D 0 -0.00008 -0.00021 -0.00017 -0.00015 -0.00113 78 7D+1 -0.00005 -0.00003 -0.00001 0.00003 0.00001 79 7D-1 0.00004 0.00010 -0.00011 0.00003 0.00003 80 7D+2 0.00046 0.00029 0.00039 0.00017 -0.00234 81 7D-2 -0.00066 -0.00035 -0.00029 -0.00081 0.00413 82 4 C 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 83 2S -0.00001 0.00001 0.00001 0.00007 0.00002 84 2PX 0.00002 0.00001 0.00002 -0.00010 0.00008 85 2PY 0.00002 0.00002 0.00001 -0.00005 -0.00011 86 2PZ 0.00000 -0.00001 0.00001 0.00000 -0.00000 87 3S 0.00006 0.00001 0.00001 -0.00104 -0.00011 88 3PX -0.00019 -0.00014 -0.00018 0.00059 -0.00057 89 3PY -0.00010 -0.00010 -0.00006 0.00075 0.00065 90 3PZ -0.00001 0.00002 -0.00005 -0.00001 0.00001 91 4S -0.00112 -0.00024 -0.00130 0.00322 0.00217 92 4PX 0.00022 0.00159 0.00085 0.00373 -0.00059 93 4PY 0.00049 0.00160 0.00144 -0.00328 -0.00141 94 4PZ 0.00002 -0.00001 0.00001 0.00028 0.00003 95 5S -0.01435 0.01054 0.01526 0.04017 0.00842 96 5PX 0.00423 -0.01088 -0.00781 0.01196 0.01373 97 5PY 0.00470 -0.00911 -0.00796 -0.00194 0.00854 98 5PZ -0.00014 0.00038 -0.00049 -0.00050 0.00005 99 6D 0 -0.00000 -0.00000 -0.00001 0.00010 0.00006 100 6D+1 -0.00000 0.00000 -0.00001 -0.00001 0.00000 101 6D-1 0.00000 -0.00000 0.00001 0.00002 0.00000 102 6D+2 0.00001 -0.00002 -0.00001 0.00006 -0.00010 103 6D-2 0.00001 0.00001 0.00001 0.00001 0.00005 104 7D 0 0.00004 0.00012 0.00014 -0.00059 -0.00026 105 7D+1 -0.00001 -0.00001 0.00001 0.00007 -0.00001 106 7D-1 -0.00002 -0.00000 -0.00001 -0.00017 0.00000 107 7D+2 -0.00023 -0.00003 -0.00014 -0.00151 0.00027 108 7D-2 -0.00039 -0.00021 -0.00023 -0.00217 0.00169 109 5 C 1S 0.00000 0.00000 0.00000 0.00003 0.00000 110 2S -0.00001 -0.00001 -0.00000 -0.00010 -0.00001 111 2PX 0.00001 0.00000 0.00000 -0.00035 -0.00003 112 2PY -0.00001 0.00000 0.00000 -0.00002 0.00004 113 2PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 114 3S 0.00011 0.00001 -0.00002 0.00093 0.00027 115 3PX -0.00004 -0.00001 -0.00001 0.00003 0.00023 116 3PY 0.00007 0.00004 0.00003 0.00015 -0.00032 117 3PZ -0.00000 -0.00000 -0.00001 0.00000 0.00000 118 4S -0.00032 0.00096 0.00106 0.00859 -0.00599 119 4PX -0.00074 0.00011 0.00016 -0.01414 -0.00224 120 4PY 0.00146 0.00217 0.00195 -0.00032 -0.00057 121 4PZ -0.00004 -0.00005 -0.00004 -0.00029 0.00001 122 5S -0.00947 0.00042 -0.00122 -0.03812 -0.00060 123 5PX -0.00050 -0.00094 -0.00180 -0.01545 -0.00185 124 5PY 0.01310 -0.01815 -0.01544 0.00396 0.01345 125 5PZ -0.00015 -0.00019 0.00095 0.00134 -0.00020 126 6D 0 -0.00000 0.00000 0.00000 0.00000 -0.00006 127 6D+1 0.00000 0.00000 -0.00000 0.00000 -0.00000 128 6D-1 0.00000 0.00000 -0.00000 0.00001 -0.00000 129 6D+2 -0.00000 -0.00000 0.00000 0.00027 -0.00001 130 6D-2 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 131 7D 0 0.00002 -0.00006 -0.00006 -0.00047 0.00057 132 7D+1 -0.00000 -0.00001 0.00003 -0.00013 0.00001 133 7D-1 -0.00002 -0.00001 0.00001 -0.00013 0.00002 134 7D+2 -0.00004 -0.00001 -0.00007 -0.00297 0.00082 135 7D-2 -0.00006 -0.00004 -0.00005 -0.00019 -0.00004 136 6 C 1S -0.00000 0.00001 0.00001 -0.00001 -0.00000 137 2S 0.00001 -0.00003 -0.00003 0.00008 0.00001 138 2PX -0.00003 -0.00004 -0.00003 -0.00019 0.00007 139 2PY -0.00001 0.00001 0.00002 -0.00004 0.00014 140 2PZ 0.00000 -0.00001 0.00002 0.00000 -0.00000 141 3S -0.00018 0.00028 0.00023 -0.00089 0.00027 142 3PX 0.00017 0.00035 0.00031 0.00114 -0.00021 143 3PY 0.00004 -0.00007 -0.00010 -0.00028 -0.00064 144 3PZ -0.00000 0.00005 -0.00010 -0.00002 0.00000 145 4S 0.00415 0.00034 -0.00014 0.00032 0.00269 146 4PX 0.00104 -0.00162 -0.00157 0.00255 0.00052 147 4PY 0.00113 0.00080 0.00077 0.00099 0.00008 148 4PZ 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0.05950 14 5S 0.02900 15 5PX -0.04135 16 5PY -0.01420 17 5PZ 0.04566 18 6D 0 0.01162 19 6D+1 0.01008 20 6D-1 0.01265 21 6D+2 0.01074 22 6D-2 0.00961 23 7D 0 0.05388 24 7D+1 0.07100 25 7D-1 0.04651 26 7D+2 0.06514 27 7D-2 0.05713 28 2 C 1S 1.10316 29 2S 0.88522 30 2PX 0.21097 31 2PY 0.24815 32 2PZ 0.20106 33 3S 0.76743 34 3PX 0.48706 35 3PY 0.54650 36 3PZ 0.48500 37 4S 0.34256 38 4PX 0.14657 39 4PY 0.12397 40 4PZ 0.33647 41 5S -0.36619 42 5PX -0.11805 43 5PY 0.28596 44 5PZ -0.00926 45 6D 0 0.00179 46 6D+1 0.00078 47 6D-1 0.00220 48 6D+2 0.00693 49 6D-2 0.00527 50 7D 0 0.00707 51 7D+1 0.00854 52 7D-1 0.03327 53 7D+2 0.03859 54 7D-2 0.00413 55 3 C 1S 1.10326 56 2S 0.88509 57 2PX 0.24241 58 2PY 0.23374 59 2PZ 0.17780 60 3S 0.77810 61 3PX 0.52901 62 3PY 0.50827 63 3PZ 0.42946 64 4S 0.38295 65 4PX 0.16131 66 4PY 0.21982 67 4PZ 0.37143 68 5S 0.24976 69 5PX 0.09555 70 5PY 0.05429 71 5PZ 0.04152 72 6D 0 0.00170 73 6D+1 0.00219 74 6D-1 0.00109 75 6D+2 0.00517 76 6D-2 0.00552 77 7D 0 0.00401 78 7D+1 0.02932 79 7D-1 0.01182 80 7D+2 0.01636 81 7D-2 0.02551 82 4 C 1S 1.10321 83 2S 0.88520 84 2PX 0.23849 85 2PY 0.22916 86 2PZ 0.18900 87 3S 0.76870 88 3PX 0.51922 89 3PY 0.50021 90 3PZ 0.45306 91 4S 0.40113 92 4PX 0.19219 93 4PY 0.21698 94 4PZ 0.39006 95 5S -0.02382 96 5PX 0.09431 97 5PY 0.17123 98 5PZ 0.05582 99 6D 0 0.00167 100 6D+1 0.00163 101 6D-1 0.00090 102 6D+2 0.00549 103 6D-2 0.00538 104 7D 0 0.00355 105 7D+1 0.01944 106 7D-1 0.01053 107 7D+2 0.01325 108 7D-2 0.02027 109 5 C 1S 1.10344 110 2S 0.88517 111 2PX 0.20824 112 2PY 0.25522 113 2PZ 0.16676 114 3S 0.78551 115 3PX 0.47995 116 3PY 0.55394 117 3PZ 0.41049 118 4S 0.26574 119 4PX -0.00689 120 4PY 0.06692 121 4PZ 0.29241 122 5S 0.11481 123 5PX 0.00888 124 5PY 0.43254 125 5PZ 0.00929 126 6D 0 0.00191 127 6D+1 0.00337 128 6D-1 0.00161 129 6D+2 0.00948 130 6D-2 0.00628 131 7D 0 0.00584 132 7D+1 0.03437 133 7D-1 0.02412 134 7D+2 0.06322 135 7D-2 0.03964 136 6 C 1S 1.10369 137 2S 0.88479 138 2PX 0.23105 139 2PY 0.24706 140 2PZ 0.12953 141 3S 0.78816 142 3PX 0.50119 143 3PY 0.53973 144 3PZ 0.32270 145 4S 0.68348 146 4PX 0.24180 147 4PY 0.30861 148 4PZ 0.27255 149 5S -1.15511 150 5PX 0.03811 151 5PY 0.17474 152 5PZ 0.01438 153 6D 0 0.00212 154 6D+1 0.00133 155 6D-1 0.00127 156 6D+2 0.00576 157 6D-2 0.00356 158 7D 0 0.00451 159 7D+1 0.01477 160 7D-1 0.01336 161 7D+2 0.01491 162 7D-2 0.01602 163 7 C 1S 1.10336 164 2S 0.88512 165 2PX 0.24672 166 2PY 0.22446 167 2PZ 0.16986 168 3S 0.78212 169 3PX 0.53583 170 3PY 0.49682 171 3PZ 0.41342 172 4S 0.39715 173 4PX 0.18198 174 4PY 0.19491 175 4PZ 0.36488 176 5S 0.57095 177 5PX -0.04663 178 5PY -0.01455 179 5PZ 0.04501 180 6D 0 0.00158 181 6D+1 0.00139 182 6D-1 0.00097 183 6D+2 0.00418 184 6D-2 0.00800 185 7D 0 0.00364 186 7D+1 0.02016 187 7D-1 0.01133 188 7D+2 0.01398 189 7D-2 0.04682 190 8 H 1S 0.28321 191 2S 0.53520 192 3S 0.09612 193 4PX 0.00722 194 4PY 0.01310 195 4PZ 0.00620 196 9 N 1S 1.09459 197 2S 0.89626 198 2PX 0.24685 199 2PY 0.25051 200 2PZ 0.30556 201 3S 0.86521 202 3PX 0.56651 203 3PY 0.55224 204 3PZ 0.65365 205 4S 0.67565 206 4PX 0.37666 207 4PY 0.33784 208 4PZ 0.56460 209 5S -0.13747 210 5PX 0.01427 211 5PY -0.01764 212 5PZ 0.11076 213 6D 0 0.00059 214 6D+1 0.00076 215 6D-1 0.00137 216 6D+2 0.00181 217 6D-2 0.00102 218 7D 0 0.00325 219 7D+1 0.01171 220 7D-1 0.00449 221 7D+2 0.00742 222 7D-2 0.00753 223 10 H 1S 0.27497 224 2S 0.41325 225 3S 0.05899 226 4PX 0.00867 227 4PY 0.02224 228 4PZ 0.01329 229 11 H 1S 0.27978 230 2S 0.44294 231 3S 0.05958 232 4PX 0.01101 233 4PY 0.01558 234 4PZ 0.01751 235 12 H 1S 0.28117 236 2S 0.53809 237 3S 0.12362 238 4PX 0.00696 239 4PY 0.01334 240 4PZ 0.00708 241 13 H 1S 0.28207 242 2S 0.52958 243 3S 0.10291 244 4PX 0.00736 245 4PY 0.01393 246 4PZ 0.00675 247 14 F 1S 1.07732 248 2S 0.91709 249 2PX 0.41060 250 2PY 0.34593 251 2PZ 0.42657 252 3S 1.08018 253 3PX 0.80455 254 3PY 0.71012 255 3PZ 0.82973 256 4S 0.93845 257 4PX 0.60274 258 4PY 0.50879 259 4PZ 0.62128 260 5S 0.01182 261 5PX 0.01599 262 5PY 0.02978 263 5PZ 0.03824 264 6D 0 0.00011 265 6D+1 0.00002 266 6D-1 0.00010 267 6D+2 0.00020 268 6D-2 0.00023 269 7D 0 0.00205 270 7D+1 0.00067 271 7D-1 0.00182 272 7D+2 0.00389 273 7D-2 0.00478 274 15 F 1S 1.07732 275 2S 0.91709 276 2PX 0.41166 277 2PY 0.39752 278 2PZ 0.37296 279 3S 1.08158 280 3PX 0.80601 281 3PY 0.78627 282 3PZ 0.75016 283 4S 0.93476 284 4PX 0.59919 285 4PY 0.58343 286 4PZ 0.54617 287 5S -0.03425 288 5PX 0.01462 289 5PY 0.02636 290 5PZ 0.03301 291 6D 0 0.00013 292 6D+1 0.00015 293 6D-1 0.00022 294 6D+2 0.00006 295 6D-2 0.00009 296 7D 0 0.00240 297 7D+1 0.00316 298 7D-1 0.00422 299 7D+2 0.00123 300 7D-2 0.00194 301 16 F 1S 1.07732 302 2S 0.91710 303 2PX 0.41443 304 2PY 0.41053 305 2PZ 0.35691 306 3S 1.08215 307 3PX 0.81016 308 3PY 0.80504 309 3PZ 0.72625 310 4S 0.93060 311 4PX 0.60180 312 4PY 0.60365 313 4PZ 0.52532 314 5S -0.03607 315 5PX 0.01863 316 5PY 0.02761 317 5PZ 0.02901 318 6D 0 0.00020 319 6D+1 0.00017 320 6D-1 0.00018 321 6D+2 0.00004 322 6D-2 0.00005 323 7D 0 0.00370 324 7D+1 0.00360 325 7D-1 0.00348 326 7D+2 0.00082 327 7D-2 0.00115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.389573 -0.814683 0.978731 0.376633 -0.193771 0.046804 2 C -0.814683 11.984202 -2.326893 -0.584212 -1.383879 0.016167 3 C 0.978731 -2.326893 16.448266 -2.913696 1.068085 -1.749302 4 C 0.376633 -0.584212 -2.913696 10.548153 -1.046825 -1.403197 5 C -0.193771 -1.383879 1.068085 -1.046825 7.633251 0.416759 6 C 0.046804 0.016167 -1.749302 -1.403197 0.416759 10.139868 7 C -1.254505 -1.295114 -5.001361 1.766381 -0.413146 -2.539211 8 H -0.022258 -0.047228 0.085454 -0.075442 0.044969 0.082308 9 N 0.016314 0.069948 -0.076570 -0.595974 0.062582 0.377365 10 H -0.000320 -0.008851 -0.008795 0.168803 -0.027131 -0.099745 11 H 0.001602 -0.002711 0.005769 -0.103682 0.049357 0.052830 12 H 0.001911 0.024996 -0.023340 0.312063 0.005548 0.056063 13 H -0.005105 -0.045998 0.387844 -0.027279 0.011001 -0.009075 14 F 0.073040 0.095502 -0.324543 0.040876 -0.000048 -0.015492 15 F 0.238032 -0.037144 0.023374 0.010336 -0.004610 0.043047 16 F 0.178323 0.141025 -0.006573 -0.006688 0.000101 -0.011114 7 8 9 10 11 12 1 C -1.254505 -0.022258 0.016314 -0.000320 0.001602 0.001911 2 C -1.295114 -0.047228 0.069948 -0.008851 -0.002711 0.024996 3 C -5.001361 0.085454 -0.076570 -0.008795 0.005769 -0.023340 4 C 1.766381 -0.075442 -0.595974 0.168803 -0.103682 0.312063 5 C -0.413146 0.044969 0.062582 -0.027131 0.049357 0.005548 6 C -2.539211 0.082308 0.377365 -0.099745 0.052830 0.056063 7 C 15.497253 0.184944 -0.259175 0.030405 0.008174 -0.067992 8 H 0.184944 0.682545 0.002452 -0.000393 0.000017 0.000247 9 N -0.259175 0.002452 7.176668 0.320366 0.302191 0.001413 10 H 0.030405 -0.000393 0.320366 0.455926 -0.037940 -0.000945 11 H 0.008174 0.000017 0.302191 -0.037940 0.545727 0.005104 12 H -0.067992 0.000247 0.001413 -0.000945 0.005104 0.662326 13 H 0.013064 -0.000522 -0.001306 0.000046 -0.000048 -0.007160 14 F 0.254104 0.000025 -0.000179 0.000001 0.000002 -0.000029 15 F -0.126107 0.002709 0.000100 -0.000000 0.000002 0.000022 16 F -0.134243 0.001229 -0.000194 0.000002 -0.000001 0.000026 13 14 15 16 1 C -0.005105 0.073040 0.238032 0.178323 2 C -0.045998 0.095502 -0.037144 0.141025 3 C 0.387844 -0.324543 0.023374 -0.006573 4 C -0.027279 0.040876 0.010336 -0.006688 5 C 0.011001 -0.000048 -0.004610 0.000101 6 C -0.009075 -0.015492 0.043047 -0.011114 7 C 0.013064 0.254104 -0.126107 -0.134243 8 H -0.000522 0.000025 0.002709 0.001229 9 N -0.001306 -0.000179 0.000100 -0.000194 10 H 0.000046 0.000001 -0.000000 0.000002 11 H -0.000048 0.000002 0.000002 -0.000001 12 H -0.007160 -0.000029 0.000022 0.000026 13 H 0.620441 0.006323 0.000219 0.000165 14 F 0.006323 9.256409 0.001949 -0.004896 15 F 0.000219 0.001949 9.189210 -0.023683 16 F 0.000165 -0.004896 -0.023683 9.180340 Mulliken charges: 1 1 C 0.989678 2 C 0.214872 3 C -0.566451 4 C -0.466251 5 C -0.222244 6 C 0.595926 7 C -0.663469 8 H 0.058945 9 N -0.395999 10 H 0.208572 11 H 0.173609 12 H 0.029743 13 H 0.057391 14 F -0.383046 15 F -0.317457 16 F -0.313820 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.989678 2 C 0.214872 3 C -0.509060 4 C -0.436508 5 C -0.222244 6 C 0.595926 7 C -0.604524 9 N -0.013818 14 F -0.383046 15 F -0.317457 16 F -0.313820 Electronic spatial extent (au): = 1909.6866 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1942 Y= 4.2383 Z= 1.0775 Tot= 5.4155 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.8269 YY= -76.6909 ZZ= -71.2668 XY= -9.4337 XZ= -5.4790 YZ= 0.3578 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.2320 YY= 2.9040 ZZ= 8.3281 XY= -9.4337 XZ= -5.4790 YZ= 0.3578 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 74.0416 YYY= 31.2972 ZZZ= 1.1204 XYY= 38.3485 XXY= 23.3795 XXZ= 24.4606 XZZ= 23.3464 YZZ= 5.1676 YYZ= 1.0143 XYZ= -1.5258 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2020.6048 YYYY= -503.1514 ZZZZ= -159.7487 XXXY= -57.8358 XXXZ= -111.8158 YYYX= -77.9917 YYYZ= 0.1167 ZZZX= -5.5763 ZZZY= 0.8335 XXYY= -432.8301 XXZZ= -366.9947 YYZZ= -111.4899 XXYZ= 6.8445 YYXZ= -2.3114 ZZXY= -6.9658 N-N= 5.994731786364D+02 E-N=-2.681957584122D+03 KE= 6.221011852625D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.577928 37.179790 2 O -24.570858 37.179778 3 O -24.569382 37.179977 4 O -14.161619 22.050007 5 O -10.282928 15.971977 6 O -10.042097 15.956548 7 O -10.027612 15.949788 8 O -10.027003 15.953784 9 O -10.015833 15.952369 10 O -10.006179 15.954245 11 O -9.951879 15.957279 12 O -1.171786 3.311760 13 O -1.088371 3.890705 14 O -1.081035 3.903300 15 O -0.756062 1.798650 16 O -0.693817 1.650450 17 O -0.614586 2.063601 18 O -0.572854 1.668577 19 O -0.544017 2.405763 20 O -0.467310 2.150190 21 O -0.464235 2.095852 22 O -0.453302 2.793542 23 O -0.435736 1.926796 24 O -0.391900 1.704668 25 O -0.353374 1.562490 26 O -0.350657 1.684749 27 O -0.337474 3.116000 28 O -0.333590 2.817277 29 O -0.298512 2.968241 30 O -0.295607 3.330758 31 O -0.289522 2.276477 32 O -0.277304 3.553029 33 O -0.265273 1.655103 34 O -0.260210 1.844511 35 O -0.234257 1.665038 36 O -0.222092 1.140670 37 O -0.192519 1.541323 38 O -0.160863 1.409663 39 O -0.089021 1.138109 40 O -0.056815 1.413731 41 O -0.011504 1.284026 42 V 0.113799 0.296257 43 V 0.127323 0.380068 44 V 0.135751 1.280239 45 V 0.140367 0.372541 46 V 0.147883 1.076441 47 V 0.155400 0.317060 48 V 0.160789 0.296647 49 V 0.162669 0.352694 50 V 0.182651 0.269801 51 V 0.188718 0.277564 52 V 0.193300 0.262893 53 V 0.199841 0.408539 54 V 0.213747 0.311861 55 V 0.216048 0.378048 56 V 0.236466 0.430131 57 V 0.240584 0.441673 58 V 0.245815 0.542823 59 V 0.249274 1.348007 60 V 0.255992 1.032561 61 V 0.259899 0.596178 62 V 0.268068 0.631591 63 V 0.274799 0.496422 64 V 0.282724 0.658351 65 V 0.285720 0.451696 66 V 0.291207 1.195615 67 V 0.293514 0.820816 68 V 0.306626 0.555654 69 V 0.307801 1.207636 70 V 0.314012 0.936075 71 V 0.324228 0.718749 72 V 0.331003 0.721947 73 V 0.335312 1.020525 74 V 0.343454 0.684400 75 V 0.346835 1.230492 76 V 0.351283 0.714282 77 V 0.354703 1.095047 78 V 0.363009 1.148138 79 V 0.365506 0.907120 80 V 0.371119 1.303797 81 V 0.378282 0.813392 82 V 0.390497 0.861960 83 V 0.395005 1.089572 84 V 0.398112 0.871830 85 V 0.404363 1.058066 86 V 0.415410 1.313875 87 V 0.426434 1.149216 88 V 0.443828 1.605368 89 V 0.455182 0.960283 90 V 0.458782 0.822539 91 V 0.469633 1.103327 92 V 0.481127 0.866043 93 V 0.490140 0.900621 94 V 0.496159 1.397171 95 V 0.503441 1.975759 96 V 0.509411 1.553636 97 V 0.537045 1.738467 98 V 0.546561 1.036636 99 V 0.552682 1.181281 100 V 0.565281 1.038318 101 V 0.579522 1.313748 102 V 0.618082 1.364910 103 V 0.630357 1.582490 104 V 0.641940 1.261286 105 V 0.643575 1.634588 106 V 0.671830 1.413791 107 V 0.680991 1.498345 108 V 0.694524 1.523614 109 V 0.702506 1.455009 110 V 0.709205 1.554893 111 V 0.719660 1.392161 112 V 0.726386 1.462471 113 V 0.735777 1.498383 114 V 0.738821 1.530686 115 V 0.758135 1.488793 116 V 0.769236 1.478957 117 V 0.775893 1.545482 118 V 0.787678 1.573789 119 V 0.798902 1.763177 120 V 0.816061 1.869495 121 V 0.825646 1.840480 122 V 0.838509 1.834318 123 V 0.841009 1.977330 124 V 0.852502 1.603658 125 V 0.866728 1.673735 126 V 0.873480 1.715264 127 V 0.881599 1.773953 128 V 0.890792 1.824441 129 V 0.908156 1.851529 130 V 0.918140 1.833275 131 V 0.934058 1.472443 132 V 0.942558 1.943735 133 V 0.952604 1.784000 134 V 0.960004 2.000906 135 V 0.974779 1.864768 136 V 0.990159 2.177332 137 V 0.993086 1.900335 138 V 1.006833 1.575444 139 V 1.025544 1.712520 140 V 1.029311 1.992443 141 V 1.045503 1.908005 142 V 1.048583 1.723937 143 V 1.066289 1.906888 144 V 1.121102 2.229848 145 V 1.151756 2.001110 146 V 1.183188 2.038139 147 V 1.200206 1.800988 148 V 1.204683 1.946099 149 V 1.251532 1.847095 150 V 1.262449 1.981987 151 V 1.295965 1.919867 152 V 1.306679 2.001577 153 V 1.338021 2.184067 154 V 1.354068 2.159008 155 V 1.374968 2.045615 156 V 1.390651 2.195428 157 V 1.397841 2.263545 158 V 1.414554 2.194183 159 V 1.434606 2.415116 160 V 1.444443 2.343356 161 V 1.467011 2.749489 162 V 1.474233 2.666452 163 V 1.488371 2.569163 164 V 1.500409 2.374353 165 V 1.503799 2.528882 166 V 1.524797 2.576256 167 V 1.534975 2.820872 168 V 1.549576 3.213743 169 V 1.552934 2.760664 170 V 1.568428 2.704916 171 V 1.572183 3.129930 172 V 1.584006 2.918838 173 V 1.607702 3.051538 174 V 1.612490 2.803281 175 V 1.623562 2.533008 176 V 1.636943 2.750541 177 V 1.645562 3.272156 178 V 1.659148 2.658803 179 V 1.679175 2.659336 180 V 1.699756 3.275393 181 V 1.789592 2.686823 182 V 1.794813 2.634405 183 V 1.816244 2.880084 184 V 1.820555 2.799094 185 V 1.837914 3.207204 186 V 1.870332 2.773597 187 V 1.909391 2.938661 188 V 1.940956 2.741971 189 V 1.982170 3.113417 190 V 2.034205 2.986056 191 V 2.043312 3.411650 192 V 2.055122 2.929343 193 V 2.075348 4.224940 194 V 2.081694 4.189234 195 V 2.107074 3.356159 196 V 2.108331 4.136598 197 V 2.132050 3.153595 198 V 2.136069 3.200033 199 V 2.185971 3.204096 200 V 2.199142 3.953413 201 V 2.268276 3.653243 202 V 2.278234 3.443556 203 V 2.293990 3.350969 204 V 2.296595 3.341631 205 V 2.321050 3.658464 206 V 2.363651 4.166007 207 V 2.420727 3.885865 208 V 2.441384 3.628255 209 V 2.453266 3.912561 210 V 2.489343 3.918479 211 V 2.605276 4.320368 212 V 2.617054 4.309867 213 V 2.677944 5.200832 214 V 2.686074 4.415418 215 V 2.692715 4.349069 216 V 2.712842 4.814586 217 V 2.748084 4.074013 218 V 2.765117 4.445010 219 V 2.778542 5.133322 220 V 2.820591 4.548897 221 V 2.832538 4.155041 222 V 2.871567 5.663304 223 V 2.898575 4.517134 224 V 2.925282 4.228093 225 V 2.952258 5.182263 226 V 2.985194 4.712247 227 V 2.993912 4.587866 228 V 3.014545 6.185608 229 V 3.049907 6.084211 230 V 3.110505 5.143152 231 V 3.121029 6.043077 232 V 3.205639 5.533824 233 V 3.231029 5.464822 234 V 3.258314 6.350341 235 V 3.294207 5.121995 236 V 3.310194 5.512058 237 V 3.315277 5.052812 238 V 3.343669 5.462746 239 V 3.364283 5.128273 240 V 3.375957 5.645609 241 V 3.427980 5.520559 242 V 3.458802 5.643665 243 V 3.470527 5.230109 244 V 3.493680 5.062938 245 V 3.515331 5.836625 246 V 3.562473 5.796115 247 V 3.571081 5.863713 248 V 3.582994 5.818029 249 V 3.594325 5.603034 250 V 3.621874 5.751101 251 V 3.626223 5.582577 252 V 3.659020 6.171150 253 V 3.664347 5.327283 254 V 3.681821 5.857540 255 V 3.706746 6.300844 256 V 3.733611 6.281381 257 V 3.758835 5.826883 258 V 3.763717 5.467319 259 V 3.773208 5.400019 260 V 3.788534 6.174452 261 V 3.802690 5.563389 262 V 3.823257 5.410168 263 V 3.849455 6.157928 264 V 3.863859 5.489463 265 V 3.896148 6.386185 266 V 3.951710 5.770609 267 V 3.956084 6.131028 268 V 3.987122 6.130596 269 V 4.023234 6.082453 270 V 4.073610 6.111948 271 V 4.104130 6.480133 272 V 4.123881 6.304371 273 V 4.154599 6.517642 274 V 4.210106 6.278656 275 V 4.236716 7.802599 276 V 4.275223 6.272225 277 V 4.320121 6.781954 278 V 4.325922 6.368400 279 V 4.375369 6.943726 280 V 4.470915 7.088077 281 V 4.605752 6.830342 282 V 4.800944 7.251970 283 V 4.896635 7.768029 284 V 4.970907 7.946780 285 V 5.004878 8.911237 286 V 5.138295 7.415713 287 V 5.165558 7.634740 288 V 5.230716 8.273750 289 V 5.302369 7.680077 290 V 5.391875 8.283743 291 V 5.472697 8.338723 292 V 5.491508 8.459224 293 V 6.454944 15.124960 294 V 6.490656 15.128418 295 V 6.514981 15.136682 296 V 6.527684 15.173151 297 V 6.552261 15.179251 298 V 6.588019 15.185509 299 V 6.634181 15.263279 300 V 6.807456 15.235245 301 V 6.884533 15.276761 302 V 9.143610 13.722239 303 V 9.163744 13.730819 304 V 9.176543 13.746407 305 V 9.269083 13.842068 306 V 9.282159 13.864400 307 V 9.286185 13.848493 308 V 9.301303 13.866988 309 V 9.375524 13.961185 310 V 9.411391 13.989753 311 V 9.584850 14.137132 312 V 9.712243 14.246670 313 V 9.726030 14.402715 314 V 9.793131 14.320162 315 V 9.895392 14.436732 316 V 9.951972 14.480253 317 V 23.805179 60.258971 318 V 24.001001 60.298713 319 V 24.160279 60.357902 320 V 24.195192 60.366201 321 V 24.235593 60.407356 322 V 24.240566 60.409020 323 V 24.323584 60.424900 324 V 35.840984 89.022735 325 V 66.954928 163.871492 326 V 66.983205 163.851438 327 V 67.027773 163.829886 Total kinetic energy from orbitals= 6.221011852625D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: C7H5NF3(-1) para benzyne + NH2 anion Storage needed: 322215 in NPA, 428980 in NBO ( 104856160 available) GSVD: LWork= 43569 too small for GESVD, short by 81567 words or 81567 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99896 -10.19070 2 C 1 S Val( 2S) 0.80127 -0.11908 3 C 1 S Ryd( 3S) 0.00377 1.09184 4 C 1 S Ryd( 4S) 0.00010 5.40300 5 C 1 S Ryd( 5S) 0.00005 17.94148 6 C 1 px Val( 2p) 0.90077 0.00597 7 C 1 px Ryd( 4p) 0.00906 1.44822 8 C 1 px Ryd( 3p) 0.00063 0.52061 9 C 1 px Ryd( 5p) 0.00018 1.91285 10 C 1 py Val( 2p) 0.56459 0.01393 11 C 1 py Ryd( 4p) 0.01236 1.37002 12 C 1 py Ryd( 3p) 0.00044 0.66113 13 C 1 py Ryd( 5p) 0.00013 2.24603 14 C 1 pz Val( 2p) 0.59731 0.01363 15 C 1 pz Ryd( 4p) 0.01009 1.27048 16 C 1 pz Ryd( 3p) 0.00045 0.55602 17 C 1 pz Ryd( 5p) 0.00012 2.29258 18 C 1 dxy Ryd( 3d) 0.00194 3.04606 19 C 1 dxy Ryd( 4d) 0.00020 3.27028 20 C 1 dxz Ryd( 3d) 0.00297 2.70313 21 C 1 dxz Ryd( 4d) 0.00018 3.07340 22 C 1 dyz Ryd( 3d) 0.00325 2.74136 23 C 1 dyz Ryd( 4d) 0.00024 2.98997 24 C 1 dx2y2 Ryd( 3d) 0.00244 2.99500 25 C 1 dx2y2 Ryd( 4d) 0.00020 3.16953 26 C 1 dz2 Ryd( 3d) 0.00299 2.82399 27 C 1 dz2 Ryd( 4d) 0.00023 3.14574 28 C 2 S Cor( 1S) 1.99881 -9.88233 29 C 2 S Val( 2S) 0.89707 0.00440 30 C 2 S Ryd( 3S) 0.00109 1.16101 31 C 2 S Ryd( 4S) 0.00014 1.18867 32 C 2 S Ryd( 5S) 0.00001 21.84061 33 C 2 px Val( 2p) 1.03913 0.05835 34 C 2 px Ryd( 3p) 0.00574 0.96195 35 C 2 px Ryd( 4p) 0.00110 1.29799 36 C 2 px Ryd( 5p) 0.00011 3.35218 37 C 2 py Val( 2p) 1.13920 0.07260 38 C 2 py Ryd( 4p) 0.00440 1.09562 39 C 2 py Ryd( 3p) 0.00312 0.82981 40 C 2 py Ryd( 5p) 0.00023 3.68625 41 C 2 pz Val( 2p) 1.14680 0.03603 42 C 2 pz Ryd( 4p) 0.00289 0.59755 43 C 2 pz Ryd( 3p) 0.00080 0.54674 44 C 2 pz Ryd( 5p) 0.00003 2.98893 45 C 2 dxy Ryd( 3d) 0.00103 2.07952 46 C 2 dxy Ryd( 4d) 0.00065 3.87465 47 C 2 dxz Ryd( 3d) 0.00128 1.19730 48 C 2 dxz Ryd( 4d) 0.00015 3.64315 49 C 2 dyz Ryd( 3d) 0.00039 1.19871 50 C 2 dyz Ryd( 4d) 0.00037 3.58569 51 C 2 dx2y2 Ryd( 3d) 0.00178 2.15086 52 C 2 dx2y2 Ryd( 4d) 0.00079 3.82247 53 C 2 dz2 Ryd( 3d) 0.00201 1.78691 54 C 2 dz2 Ryd( 4d) 0.00008 3.72963 55 C 3 S Cor( 1S) 1.99906 -9.87752 56 C 3 S Val( 2S) 0.93213 -0.00471 57 C 3 S Ryd( 4S) 0.00150 1.42450 58 C 3 S Ryd( 3S) 0.00022 0.74046 59 C 3 S Ryd( 5S) 0.00002 21.70447 60 C 3 px Val( 2p) 1.09176 0.09271 61 C 3 px Ryd( 4p) 0.00406 1.13390 62 C 3 px Ryd( 3p) 0.00024 0.67118 63 C 3 px Ryd( 5p) 0.00015 3.62373 64 C 3 py Val( 2p) 1.13355 0.09735 65 C 3 py Ryd( 4p) 0.00517 1.20274 66 C 3 py Ryd( 3p) 0.00040 0.57862 67 C 3 py Ryd( 5p) 0.00009 3.55430 68 C 3 pz Val( 2p) 1.03546 0.03709 69 C 3 pz Ryd( 4p) 0.00207 0.67752 70 C 3 pz Ryd( 3p) 0.00103 0.44909 71 C 3 pz Ryd( 5p) 0.00003 2.95172 72 C 3 dxy Ryd( 3d) 0.00082 2.27630 73 C 3 dxy Ryd( 4d) 0.00066 3.83199 74 C 3 dxz Ryd( 3d) 0.00047 1.51072 75 C 3 dxz Ryd( 4d) 0.00022 3.24196 76 C 3 dyz Ryd( 3d) 0.00032 1.47842 77 C 3 dyz Ryd( 4d) 0.00012 3.21043 78 C 3 dx2y2 Ryd( 3d) 0.00073 2.25224 79 C 3 dx2y2 Ryd( 4d) 0.00043 3.81588 80 C 3 dz2 Ryd( 3d) 0.00137 1.99520 81 C 3 dz2 Ryd( 4d) 0.00004 3.53360 82 C 4 S Cor( 1S) 1.99900 -9.86748 83 C 4 S Val( 2S) 0.93907 -0.00190 84 C 4 S Ryd( 4S) 0.00154 1.37072 85 C 4 S Ryd( 3S) 0.00004 0.70858 86 C 4 S Ryd( 5S) 0.00001 21.99015 87 C 4 px Val( 2p) 1.09624 0.09655 88 C 4 px Ryd( 4p) 0.00488 1.08204 89 C 4 px Ryd( 3p) 0.00049 0.83993 90 C 4 px Ryd( 5p) 0.00009 3.29880 91 C 4 py Val( 2p) 1.14164 0.09492 92 C 4 py Ryd( 4p) 0.00535 1.28614 93 C 4 py Ryd( 3p) 0.00066 0.82382 94 C 4 py Ryd( 5p) 0.00010 3.22675 95 C 4 pz Val( 2p) 1.09774 0.03977 96 C 4 pz Ryd( 4p) 0.00285 0.65066 97 C 4 pz Ryd( 3p) 0.00109 0.59866 98 C 4 pz Ryd( 5p) 0.00003 2.80518 99 C 4 dxy Ryd( 3d) 0.00092 2.19585 100 C 4 dxy Ryd( 4d) 0.00066 3.83244 101 C 4 dxz Ryd( 3d) 0.00021 1.50083 102 C 4 dxz Ryd( 4d) 0.00023 3.25563 103 C 4 dyz Ryd( 3d) 0.00043 1.46770 104 C 4 dyz Ryd( 4d) 0.00006 3.22577 105 C 4 dx2y2 Ryd( 3d) 0.00085 2.24870 106 C 4 dx2y2 Ryd( 4d) 0.00036 3.79943 107 C 4 dz2 Ryd( 3d) 0.00137 2.01782 108 C 4 dz2 Ryd( 4d) 0.00004 3.55925 109 C 5 S Cor( 1S) 1.99897 -9.90256 110 C 5 S Val( 2S) 0.87608 0.02194 111 C 5 S Ryd( 4S) 0.00348 1.10580 112 C 5 S Ryd( 3S) 0.00105 1.10334 113 C 5 S Ryd( 5S) 0.00006 21.27399 114 C 5 px Val( 2p) 0.89017 0.11984 115 C 5 px Ryd( 4p) 0.00710 1.09448 116 C 5 px Ryd( 3p) 0.00056 0.79089 117 C 5 px Ryd( 5p) 0.00020 3.68220 118 C 5 py Val( 2p) 1.13009 0.09691 119 C 5 py Ryd( 4p) 0.00643 1.12255 120 C 5 py Ryd( 3p) 0.00024 0.58319 121 C 5 py Ryd( 5p) 0.00017 3.70950 122 C 5 pz Val( 2p) 0.96506 0.05947 123 C 5 pz Ryd( 4p) 0.00113 0.72544 124 C 5 pz Ryd( 3p) 0.00072 0.45944 125 C 5 pz Ryd( 5p) 0.00002 2.94447 126 C 5 dxy Ryd( 3d) 0.00075 2.53008 127 C 5 dxy Ryd( 4d) 0.00041 3.53364 128 C 5 dxz Ryd( 3d) 0.00061 2.24477 129 C 5 dxz Ryd( 4d) 0.00032 2.63597 130 C 5 dyz Ryd( 3d) 0.00028 2.21767 131 C 5 dyz Ryd( 4d) 0.00009 2.73547 132 C 5 dx2y2 Ryd( 3d) 0.00132 2.55375 133 C 5 dx2y2 Ryd( 4d) 0.00060 3.55889 134 C 5 dz2 Ryd( 3d) 0.00104 2.57304 135 C 5 dz2 Ryd( 4d) 0.00048 3.17000 136 C 6 S Cor( 1S) 1.99911 -9.80272 137 C 6 S Val( 2S) 1.20161 -0.01905 138 C 6 S Ryd( 3S) 0.02541 0.59238 139 C 6 S Ryd( 4S) 0.00019 1.56068 140 C 6 S Ryd( 5S) 0.00001 22.69628 141 C 6 px Val( 2p) 1.08490 0.18045 142 C 6 px Ryd( 4p) 0.00988 1.06275 143 C 6 px Ryd( 3p) 0.00041 0.67568 144 C 6 px Ryd( 5p) 0.00010 3.73818 145 C 6 py Val( 2p) 1.32425 0.13506 146 C 6 py Ryd( 4p) 0.00778 1.02595 147 C 6 py Ryd( 3p) 0.00020 0.58945 148 C 6 py Ryd( 5p) 0.00006 3.58834 149 C 6 pz Val( 2p) 0.77323 0.12724 150 C 6 pz Ryd( 4p) 0.00067 0.78268 151 C 6 pz Ryd( 3p) 0.00044 0.47494 152 C 6 pz Ryd( 5p) 0.00001 2.97775 153 C 6 dxy Ryd( 3d) 0.00425 1.77011 154 C 6 dxy Ryd( 4d) 0.00049 3.92713 155 C 6 dxz Ryd( 3d) 0.00060 1.27282 156 C 6 dxz Ryd( 4d) 0.00016 3.58731 157 C 6 dyz Ryd( 3d) 0.00211 1.24364 158 C 6 dyz Ryd( 4d) 0.00005 3.58758 159 C 6 dx2y2 Ryd( 3d) 0.00272 1.95813 160 C 6 dx2y2 Ryd( 4d) 0.00037 3.98500 161 C 6 dz2 Ryd( 3d) 0.00419 1.63914 162 C 6 dz2 Ryd( 4d) 0.00001 3.73422 163 C 7 S Cor( 1S) 1.99912 -9.86116 164 C 7 S Val( 2S) 0.95814 -0.00504 165 C 7 S Ryd( 4S) 0.00181 1.12940 166 C 7 S Ryd( 3S) 0.00012 0.98865 167 C 7 S Ryd( 5S) 0.00002 22.09051 168 C 7 px Val( 2p) 1.14596 0.10488 169 C 7 px Ryd( 4p) 0.00760 1.10932 170 C 7 px Ryd( 3p) 0.00024 0.96410 171 C 7 px Ryd( 5p) 0.00016 3.38775 172 C 7 py Val( 2p) 1.09648 0.12458 173 C 7 py Ryd( 3p) 0.00753 0.96629 174 C 7 py Ryd( 4p) 0.00035 1.05906 175 C 7 py Ryd( 5p) 0.00012 3.32204 176 C 7 pz Val( 2p) 1.00864 0.05992 177 C 7 pz Ryd( 4p) 0.00166 0.68289 178 C 7 pz Ryd( 3p) 0.00063 0.62803 179 C 7 pz Ryd( 5p) 0.00001 2.82374 180 C 7 dxy Ryd( 3d) 0.00084 2.19871 181 C 7 dxy Ryd( 4d) 0.00075 3.87500 182 C 7 dxz Ryd( 3d) 0.00045 1.54162 183 C 7 dxz Ryd( 4d) 0.00008 3.26931 184 C 7 dyz Ryd( 3d) 0.00029 1.51236 185 C 7 dyz Ryd( 4d) 0.00012 3.21249 186 C 7 dx2y2 Ryd( 3d) 0.00092 2.11383 187 C 7 dx2y2 Ryd( 4d) 0.00036 3.78682 188 C 7 dz2 Ryd( 3d) 0.00158 1.89952 189 C 7 dz2 Ryd( 4d) 0.00009 3.54931 190 H 8 S Val( 1S) 0.82617 0.20667 191 H 8 S Ryd( 2S) 0.00156 1.17603 192 H 8 S Ryd( 3S) 0.00018 2.12014 193 H 8 px Ryd( 2p) 0.00016 2.85881 194 H 8 py Ryd( 2p) 0.00037 2.95714 195 H 8 pz Ryd( 2p) 0.00023 2.07147 196 N 9 S Cor( 1S) 1.99945 -13.98672 197 N 9 S Val( 2S) 1.38486 -0.41594 198 N 9 S Ryd( 3S) 0.00468 0.65061 199 N 9 S Ryd( 4S) 0.00015 2.11257 200 N 9 S Ryd( 5S) 0.00000 35.16388 201 N 9 px Val( 2p) 1.33853 -0.06430 202 N 9 px Ryd( 3p) 0.00313 0.74965 203 N 9 px Ryd( 4p) 0.00031 0.87510 204 N 9 px Ryd( 5p) 0.00004 4.50166 205 N 9 py Val( 2p) 1.37178 -0.04672 206 N 9 py Ryd( 3p) 0.00417 0.76863 207 N 9 py Ryd( 4p) 0.00070 1.02229 208 N 9 py Ryd( 5p) 0.00001 4.66845 209 N 9 pz Val( 2p) 1.71140 -0.08056 210 N 9 pz Ryd( 3p) 0.00797 0.56158 211 N 9 pz Ryd( 4p) 0.00047 0.85575 212 N 9 pz Ryd( 5p) 0.00002 4.08496 213 N 9 dxy Ryd( 3d) 0.00037 1.65972 214 N 9 dxy Ryd( 4d) 0.00013 5.18070 215 N 9 dxz Ryd( 3d) 0.00187 1.52203 216 N 9 dxz Ryd( 4d) 0.00005 5.04394 217 N 9 dyz Ryd( 3d) 0.00406 1.60280 218 N 9 dyz Ryd( 4d) 0.00002 5.09760 219 N 9 dx2y2 Ryd( 3d) 0.00262 1.86187 220 N 9 dx2y2 Ryd( 4d) 0.00003 5.23238 221 N 9 dz2 Ryd( 3d) 0.00329 1.56092 222 N 9 dz2 Ryd( 4d) 0.00005 5.04527 223 H 10 S Val( 1S) 0.62559 0.23903 224 H 10 S Ryd( 2S) 0.00698 0.54522 225 H 10 S Ryd( 3S) 0.00061 2.36101 226 H 10 px Ryd( 2p) 0.00019 2.33996 227 H 10 py Ryd( 2p) 0.00024 2.87531 228 H 10 pz Ryd( 2p) 0.00034 2.15883 229 H 11 S Val( 1S) 0.65788 0.20922 230 H 11 S Ryd( 2S) 0.00117 0.68307 231 H 11 S Ryd( 3S) 0.00049 2.45163 232 H 11 px Ryd( 2p) 0.00025 2.35935 233 H 11 py Ryd( 2p) 0.00022 2.58494 234 H 11 pz Ryd( 2p) 0.00050 2.39656 235 H 12 S Val( 1S) 0.82384 0.17129 236 H 12 S Ryd( 2S) 0.00331 0.59455 237 H 12 S Ryd( 3S) 0.00017 2.46418 238 H 12 px Ryd( 2p) 0.00011 2.82466 239 H 12 py Ryd( 2p) 0.00025 2.97408 240 H 12 pz Ryd( 2p) 0.00025 2.08495 241 H 13 S Val( 1S) 0.80383 0.18339 242 H 13 S Ryd( 2S) 0.00067 1.59915 243 H 13 S Ryd( 3S) 0.00023 1.68528 244 H 13 px Ryd( 2p) 0.00016 2.80852 245 H 13 py Ryd( 2p) 0.00033 2.97795 246 H 13 pz Ryd( 2p) 0.00025 2.07970 247 F 14 S Cor( 1S) 1.99992 -24.31758 248 F 14 S Val( 2S) 1.85130 -1.17731 249 F 14 S Ryd( 3S) 0.00096 1.16975 250 F 14 S Ryd( 4S) 0.00024 2.51323 251 F 14 S Ryd( 5S) 0.00000 66.69491 252 F 14 px Val( 2p) 1.89851 -0.31252 253 F 14 px Ryd( 3p) 0.00127 0.73418 254 F 14 px Ryd( 4p) 0.00007 1.64233 255 F 14 px Ryd( 5p) 0.00002 6.29490 256 F 14 py Val( 2p) 1.68618 -0.32244 257 F 14 py Ryd( 3p) 0.00064 0.59601 258 F 14 py Ryd( 4p) 0.00022 1.77621 259 F 14 py Ryd( 5p) 0.00004 6.29775 260 F 14 pz Val( 2p) 1.94283 -0.30987 261 F 14 pz Ryd( 3p) 0.00076 0.56639 262 F 14 pz Ryd( 4p) 0.00006 1.64536 263 F 14 pz Ryd( 5p) 0.00000 6.25779 264 F 14 dxy Ryd( 3d) 0.00145 2.76824 265 F 14 dxy Ryd( 4d) 0.00002 9.46780 266 F 14 dxz Ryd( 3d) 0.00036 2.24819 267 F 14 dxz Ryd( 4d) 0.00000 9.20093 268 F 14 dyz Ryd( 3d) 0.00126 2.48704 269 F 14 dyz Ryd( 4d) 0.00001 9.35384 270 F 14 dx2y2 Ryd( 3d) 0.00153 2.67763 271 F 14 dx2y2 Ryd( 4d) 0.00002 9.44552 272 F 14 dz2 Ryd( 3d) 0.00058 2.45972 273 F 14 dz2 Ryd( 4d) 0.00001 9.31137 274 F 15 S Cor( 1S) 1.99992 -24.31144 275 F 15 S Val( 2S) 1.85556 -1.17130 276 F 15 S Ryd( 3S) 0.00075 1.05068 277 F 15 S Ryd( 4S) 0.00041 2.30811 278 F 15 S Ryd( 5S) 0.00000 66.72446 279 F 15 px Val( 2p) 1.89910 -0.30451 280 F 15 px Ryd( 3p) 0.00129 0.65401 281 F 15 px Ryd( 4p) 0.00005 1.86692 282 F 15 px Ryd( 5p) 0.00002 6.15105 283 F 15 py Val( 2p) 1.85085 -0.30649 284 F 15 py Ryd( 3p) 0.00067 0.61796 285 F 15 py Ryd( 4p) 0.00011 1.89700 286 F 15 py Ryd( 5p) 0.00002 6.13053 287 F 15 pz Val( 2p) 1.77281 -0.31027 288 F 15 pz Ryd( 3p) 0.00082 0.60222 289 F 15 pz Ryd( 4p) 0.00015 1.90861 290 F 15 pz Ryd( 5p) 0.00002 6.07059 291 F 15 dxy Ryd( 3d) 0.00069 2.41930 292 F 15 dxy Ryd( 4d) 0.00001 9.29702 293 F 15 dxz Ryd( 3d) 0.00107 2.58580 294 F 15 dxz Ryd( 4d) 0.00001 9.37968 295 F 15 dyz Ryd( 3d) 0.00139 2.68506 296 F 15 dyz Ryd( 4d) 0.00002 9.43473 297 F 15 dx2y2 Ryd( 3d) 0.00072 2.39284 298 F 15 dx2y2 Ryd( 4d) 0.00001 9.29820 299 F 15 dz2 Ryd( 3d) 0.00134 2.59219 300 F 15 dz2 Ryd( 4d) 0.00002 9.40029 301 F 16 S Cor( 1S) 1.99992 -24.31111 302 F 16 S Val( 2S) 1.85756 -1.17025 303 F 16 S Ryd( 4S) 0.00041 2.26899 304 F 16 S Ryd( 3S) 0.00014 1.57459 305 F 16 S Ryd( 5S) 0.00000 66.71270 306 F 16 px Val( 2p) 1.90809 -0.30288 307 F 16 px Ryd( 3p) 0.00124 0.63908 308 F 16 px Ryd( 4p) 0.00006 1.84462 309 F 16 px Ryd( 5p) 0.00002 6.16819 310 F 16 py Val( 2p) 1.89328 -0.30348 311 F 16 py Ryd( 3p) 0.00064 0.63795 312 F 16 py Ryd( 4p) 0.00009 1.83860 313 F 16 py Ryd( 5p) 0.00002 6.13372 314 F 16 pz Val( 2p) 1.72254 -0.31152 315 F 16 pz Ryd( 3p) 0.00083 0.59183 316 F 16 pz Ryd( 4p) 0.00015 1.90780 317 F 16 pz Ryd( 5p) 0.00003 6.13656 318 F 16 dxy Ryd( 3d) 0.00048 2.34009 319 F 16 dxy Ryd( 4d) 0.00000 9.25662 320 F 16 dxz Ryd( 3d) 0.00135 2.57841 321 F 16 dxz Ryd( 4d) 0.00001 9.38959 322 F 16 dyz Ryd( 3d) 0.00139 2.60688 323 F 16 dyz Ryd( 4d) 0.00002 9.40524 324 F 16 dx2y2 Ryd( 3d) 0.00047 2.33971 325 F 16 dx2y2 Ryd( 4d) 0.00001 9.26743 326 F 16 dz2 Ryd( 3d) 0.00161 2.68114 327 F 16 dz2 Ryd( 4d) 0.00002 9.44205 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: Population inversion found on atom C 1 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 F 16 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 1.08511 1.99896 2.86394 0.05199 4.91489 C 2 -0.24919 1.99881 4.22221 0.02818 6.24919 C 3 -0.21210 1.99906 4.19290 0.02014 6.21210 C 4 -0.29594 1.99900 4.27469 0.02225 6.29594 C 5 0.11257 1.99897 3.86140 0.02706 5.88743 C 6 -0.44320 1.99911 4.38399 0.06009 6.44320 C 7 -0.23407 1.99912 4.20922 0.02573 6.23407 H 8 0.17133 0.00000 0.82617 0.00250 0.82867 N 9 -0.84017 1.99945 5.80658 0.03415 7.84017 H 10 0.36605 0.00000 0.62559 0.00836 0.63395 H 11 0.33949 0.00000 0.65788 0.00263 0.66051 H 12 0.17208 0.00000 0.82384 0.00409 0.82792 H 13 0.19453 0.00000 0.80383 0.00164 0.80547 F 14 -0.38828 1.99992 7.37883 0.00953 9.38828 F 15 -0.38783 1.99992 7.37832 0.00959 9.38783 F 16 -0.39039 1.99992 7.38148 0.00899 9.39039 ======================================================================= * Total * -1.00000 21.99224 59.69085 0.31692 82.00000 Natural Population -------------------------------------------------------- Core 21.99224 ( 99.9647% of 22) Valence 59.69085 ( 99.4847% of 60) Natural Minimal Basis 81.68308 ( 99.6135% of 82) Natural Rydberg Basis 0.31692 ( 0.3865% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.80)2p( 2.06)3d( 0.01)4p( 0.03) C 2 [core]2S( 0.90)2p( 3.33)3p( 0.01)3d( 0.01)4p( 0.01) C 3 [core]2S( 0.93)2p( 3.26)4p( 0.01) C 4 [core]2S( 0.94)2p( 3.34)4p( 0.01) C 5 [core]2S( 0.88)2p( 2.99)4p( 0.01) C 6 [core]2S( 1.20)2p( 3.18)3S( 0.03)3d( 0.01)4p( 0.02) C 7 [core]2S( 0.96)2p( 3.25)3p( 0.01)4p( 0.01) H 8 1S( 0.83) N 9 [core]2S( 1.38)2p( 4.42)3p( 0.02)3d( 0.01) H 10 1S( 0.63)2S( 0.01) H 11 1S( 0.66) H 12 1S( 0.82) H 13 1S( 0.80) F 14 [core]2S( 1.85)2p( 5.53)3d( 0.01) F 15 [core]2S( 1.86)2p( 5.52)3d( 0.01) F 16 [core]2S( 1.86)2p( 5.52)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 78.02050 3.97950 11 18 0 12 7 8 0.43 2(2) 1.90 78.02050 3.97950 11 18 0 12 7 8 0.43 3(1) 1.80 78.39751 3.60249 11 16 0 14 3 5 0.50 4(2) 1.80 78.39751 3.60249 11 16 0 14 3 5 0.50 5(1) 1.70 78.95764 3.04236 11 17 0 13 2 5 0.50 6(2) 1.70 79.00544 2.99456 11 17 0 13 2 5 0.50 7(3) 1.70 79.00544 2.99456 11 17 0 13 2 5 0.50 8(1) 1.60 79.49645 2.50355 11 18 0 12 1 5 0.50 9(2) 1.60 79.49645 2.50355 11 18 0 12 1 5 0.50 10(1) 1.50 79.58626 2.41374 11 18 0 12 1 5 0.38 11(2) 1.50 80.10641 1.89359 11 19 0 11 0 5 0.43 12(3) 1.50 79.49645 2.50355 11 18 0 12 1 5 0.50 13(4) 1.50 79.58626 2.41374 11 18 0 12 1 5 0.38 14(5) 1.50 80.10641 1.89359 11 19 0 11 0 5 0.43 15(6) 1.50 79.49645 2.50355 11 18 0 12 1 5 0.50 16(7) 1.50 79.58626 2.41374 11 18 0 12 1 5 0.38 17(8) 1.50 80.10641 1.89359 11 19 0 11 0 5 0.43 18(9) 1.50 79.49645 2.50355 11 18 0 12 1 5 0.50 19(1) 1.50 80.10641 1.89359 11 19 0 11 0 5 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 21.99225 ( 99.965% of 22) Valence Lewis 58.11416 ( 96.857% of 60) ================== ============================ Total Lewis 80.10641 ( 97.691% of 82) ----------------------------------------------------- Valence non-Lewis 1.70003 ( 2.073% of 82) Rydberg non-Lewis 0.19356 ( 0.236% of 82) ================== ============================ Total non-Lewis 1.89359 ( 2.309% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98588) BD ( 1) C 1 - C 2 ( 51.05%) 0.7145* C 1 s( 39.47%)p 1.53( 60.49%)d 0.00( 0.04%) -0.0002 -0.6281 -0.0145 -0.0004 -0.0033 0.7774 -0.0125 -0.0034 0.0086 -0.0089 -0.0005 -0.0002 -0.0017 0.0167 0.0004 0.0002 0.0026 0.0002 -0.0005 0.0001 0.0013 -0.0013 -0.0017 -0.0132 0.0104 0.0077 -0.0056 ( 48.95%) 0.6996* C 2 s( 27.38%)p 2.65( 72.51%)d 0.00( 0.11%) 0.0002 -0.5232 -0.0042 -0.0027 0.0001 -0.8513 -0.0111 -0.0023 0.0035 0.0014 -0.0038 -0.0019 0.0000 -0.0149 0.0007 0.0007 0.0000 0.0003 -0.0004 -0.0019 -0.0004 -0.0001 0.0002 -0.0199 -0.0163 0.0212 0.0045 2. (1.99405) BD ( 1) C 1 - F 14 ( 26.56%) 0.5154* C 1 s( 20.25%)p 3.92( 79.43%)d 0.02( 0.32%) -0.0001 0.4499 -0.0112 -0.0011 -0.0035 0.3739 0.0218 -0.0016 0.0001 0.8059 0.0177 -0.0087 -0.0091 -0.0642 -0.0019 0.0011 0.0021 0.0338 -0.0133 -0.0026 0.0013 -0.0073 0.0005 -0.0300 0.0083 -0.0278 0.0097 ( 73.44%) 0.8570* F 14 s( 27.60%)p 2.62( 72.27%)d 0.00( 0.13%) 0.0000 0.5253 -0.0064 0.0057 -0.0002 -0.3610 -0.0003 0.0015 0.0021 -0.7672 0.0140 -0.0017 0.0029 0.0605 -0.0011 -0.0003 -0.0004 0.0229 0.0021 -0.0016 -0.0003 -0.0038 -0.0004 -0.0205 -0.0018 -0.0171 -0.0017 3. (1.99322) BD ( 1) C 1 - F 15 ( 26.72%) 0.5169* C 1 s( 20.14%)p 3.95( 79.51%)d 0.02( 0.35%) -0.0000 0.4487 -0.0089 -0.0000 -0.0020 0.3712 0.0217 0.0011 -0.0007 -0.4739 -0.0104 0.0040 0.0017 -0.6570 -0.0228 0.0080 0.0038 -0.0194 0.0086 -0.0324 0.0081 0.0374 -0.0132 -0.0036 0.0016 0.0173 -0.0030 ( 73.28%) 0.8560* F 15 s( 26.82%)p 2.72( 73.06%)d 0.00( 0.13%) 0.0000 0.5178 -0.0053 0.0071 -0.0002 -0.3596 0.0011 -0.0001 0.0016 0.4562 -0.0082 0.0021 -0.0015 0.6269 -0.0106 0.0016 -0.0025 -0.0134 -0.0012 -0.0182 -0.0018 0.0244 0.0024 -0.0044 -0.0003 0.0111 0.0012 4. (1.99291) BD ( 1) C 1 - F 16 ( 26.69%) 0.5167* C 1 s( 20.04%)p 3.97( 79.62%)d 0.02( 0.34%) -0.0000 0.4476 -0.0082 -0.0008 -0.0023 0.3415 0.0200 0.0020 -0.0030 -0.3476 -0.0070 0.0026 0.0039 0.7467 0.0260 -0.0086 -0.0044 -0.0121 0.0067 0.0342 -0.0084 -0.0307 0.0117 0.0008 -0.0006 0.0286 -0.0096 ( 73.31%) 0.8562* F 16 s( 26.53%)p 2.76( 73.34%)d 0.00( 0.13%) 0.0000 0.5150 0.0079 -0.0021 -0.0002 -0.3333 0.0005 0.0003 0.0016 0.3355 -0.0058 0.0015 -0.0012 -0.7138 0.0116 -0.0030 0.0026 -0.0091 -0.0008 0.0195 0.0018 -0.0208 -0.0019 -0.0010 0.0000 0.0202 0.0019 5. (1.96898) BD ( 1) C 2 - C 3 ( 51.17%) 0.7153* C 2 s( 36.13%)p 1.77( 63.79%)d 0.00( 0.08%) -0.0001 0.6011 -0.0063 -0.0014 0.0000 -0.3683 -0.0081 0.0001 -0.0029 0.7082 -0.0231 -0.0050 0.0013 0.0002 0.0004 0.0001 -0.0000 -0.0014 -0.0142 0.0003 -0.0001 0.0009 -0.0001 -0.0037 -0.0092 -0.0217 -0.0051 ( 48.83%) 0.6988* C 3 s( 35.34%)p 1.83( 64.55%)d 0.00( 0.11%) 0.0001 0.5945 -0.0082 -0.0017 0.0007 0.4438 -0.0268 -0.0016 -0.0007 -0.6691 -0.0035 0.0113 -0.0029 0.0062 0.0002 -0.0002 -0.0002 -0.0113 -0.0106 0.0004 -0.0002 -0.0001 -0.0001 -0.0120 -0.0038 -0.0255 0.0032 6. (1.73509) BD ( 2) C 2 - C 3 ( 54.33%) 0.7371* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) -0.0000 -0.0055 -0.0007 -0.0020 -0.0002 -0.0141 -0.0029 -0.0016 0.0001 -0.0029 0.0010 0.0015 0.0000 0.9994 0.0123 0.0133 0.0009 -0.0004 0.0002 0.0168 -0.0088 0.0108 0.0076 -0.0011 0.0001 0.0000 0.0003 ( 45.67%) 0.6758* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0003 -0.0002 -0.0018 -0.0004 -0.0076 0.0017 0.0005 0.0011 0.0039 0.0013 0.0005 -0.0004 0.9997 0.0130 0.0033 0.0024 -0.0003 0.0004 0.0087 -0.0008 -0.0120 -0.0090 0.0000 -0.0003 0.0001 0.0002 7. (1.96969) BD ( 1) C 2 - C 7 ( 52.84%) 0.7269* C 2 s( 36.34%)p 1.75( 63.59%)d 0.00( 0.07%) -0.0001 0.6028 -0.0029 -0.0002 -0.0000 -0.3719 -0.0099 -0.0025 -0.0015 -0.7051 0.0171 0.0063 -0.0011 -0.0040 0.0003 -0.0000 -0.0000 0.0016 0.0131 0.0004 -0.0001 -0.0006 0.0002 -0.0025 -0.0072 -0.0213 -0.0047 ( 47.16%) 0.6867* C 7 s( 34.42%)p 1.90( 65.47%)d 0.00( 0.11%) 0.0002 0.5866 -0.0043 -0.0026 0.0010 0.4184 -0.0301 -0.0021 -0.0012 0.6918 -0.0021 -0.0062 0.0051 0.0057 0.0003 -0.0000 -0.0000 0.0133 0.0110 0.0004 -0.0001 0.0007 -0.0001 -0.0135 -0.0021 -0.0251 0.0037 8. (1.97466) BD ( 1) C 3 - C 4 ( 50.25%) 0.7089* C 3 s( 36.42%)p 1.74( 63.47%)d 0.00( 0.11%) -0.0000 0.6033 -0.0152 -0.0004 0.0006 -0.7954 0.0178 0.0075 -0.0013 0.0088 -0.0387 0.0091 -0.0016 -0.0058 0.0004 -0.0000 0.0001 0.0081 -0.0017 0.0002 0.0002 -0.0001 0.0001 0.0159 0.0109 -0.0250 0.0029 ( 49.75%) 0.7053* C 4 s( 36.01%)p 1.77( 63.88%)d 0.00( 0.11%) -0.0000 0.5998 -0.0178 0.0003 0.0002 0.7962 -0.0227 -0.0077 0.0026 0.0522 -0.0373 0.0109 -0.0024 0.0055 -0.0001 -0.0007 -0.0000 -0.0043 0.0020 0.0010 -0.0002 -0.0005 0.0003 0.0179 0.0106 -0.0243 0.0020 9. (1.97893) BD ( 1) C 3 - H 13 ( 59.79%) 0.7732* C 3 s( 28.08%)p 2.56( 71.87%)d 0.00( 0.05%) -0.0004 0.5296 0.0178 0.0015 -0.0014 0.4097 0.0035 -0.0028 -0.0028 0.7422 0.0034 -0.0016 -0.0013 0.0004 0.0003 -0.0001 -0.0000 0.0118 0.0094 0.0002 -0.0001 0.0000 -0.0001 -0.0061 -0.0065 -0.0119 -0.0015 ( 40.21%) 0.6341* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0007 -0.0103 -0.0179 0.0002 10. (1.97483) BD ( 1) C 4 - C 5 ( 50.40%) 0.7100* C 4 s( 36.37%)p 1.75( 63.54%)d 0.00( 0.09%) 0.0000 0.6031 -0.0055 0.0015 0.0002 -0.4093 0.0330 -0.0027 0.0014 -0.6829 0.0009 0.0144 -0.0036 0.0125 0.0001 -0.0007 0.0003 0.0120 0.0088 -0.0009 0.0001 -0.0012 0.0002 -0.0128 -0.0048 -0.0222 0.0008 ( 49.60%) 0.7042* C 5 s( 35.52%)p 1.81( 64.40%)d 0.00( 0.08%) -0.0000 0.5957 0.0149 -0.0041 0.0013 0.3596 0.0190 -0.0077 0.0025 0.7171 -0.0051 -0.0041 0.0010 -0.0057 0.0010 -0.0002 -0.0003 0.0177 -0.0023 -0.0006 0.0000 0.0000 0.0007 -0.0156 0.0030 -0.0145 -0.0047 11. (1.66798) BD ( 2) C 4 - C 5 ( 55.28%) 0.7435* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) -0.0001 -0.0026 0.0028 0.0010 -0.0002 -0.0061 -0.0028 -0.0006 -0.0000 0.0194 0.0001 -0.0000 0.0003 0.9989 0.0298 0.0246 0.0020 -0.0000 0.0000 0.0023 -0.0012 -0.0141 -0.0050 -0.0007 0.0007 0.0025 -0.0008 ( 44.72%) 0.6688* C 5 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0000 0.0027 0.0095 0.0011 0.0002 -0.0012 -0.0068 0.0028 -0.0004 0.0064 0.0057 0.0006 0.0006 0.9996 0.0101 0.0156 -0.0003 -0.0002 0.0001 0.0128 -0.0009 0.0100 -0.0053 0.0011 0.0016 0.0009 0.0014 12. (1.97984) BD ( 1) C 4 - H 12 ( 58.96%) 0.7678* C 4 s( 27.48%)p 2.64( 72.45%)d 0.00( 0.06%) -0.0004 0.5239 0.0180 -0.0021 -0.0004 -0.4420 -0.0038 0.0075 0.0018 0.7271 -0.0002 -0.0114 -0.0039 -0.0156 0.0025 0.0012 0.0002 -0.0154 -0.0082 -0.0007 0.0008 -0.0000 -0.0006 -0.0083 -0.0048 -0.0154 0.0009 ( 41.04%) 0.6406* H 12 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0040 0.0010 0.0080 -0.0142 0.0009 13. (1.96714) BD ( 1) C 5 - C 6 ( 55.24%) 0.7433* C 5 s( 38.29%)p 1.61( 61.62%)d 0.00( 0.09%) -0.0001 -0.6186 0.0070 -0.0148 0.0016 -0.3616 -0.0292 0.0037 -0.0021 0.6960 -0.0102 -0.0096 -0.0001 -0.0035 0.0004 -0.0008 0.0003 0.0143 -0.0024 -0.0003 -0.0003 0.0000 0.0007 0.0111 -0.0031 0.0190 0.0127 ( 44.76%) 0.6690* C 6 s( 32.01%)p 2.11( 67.65%)d 0.01( 0.33%) 0.0001 -0.5619 0.0662 0.0001 0.0000 0.4067 -0.0496 -0.0049 0.0000 -0.7129 0.0184 0.0091 -0.0005 0.0034 -0.0001 0.0005 -0.0001 0.0126 0.0116 0.0002 -0.0002 0.0001 0.0001 0.0339 0.0080 0.0426 -0.0002 14. (1.99194) BD ( 1) C 5 - N 9 ( 39.07%) 0.6250* C 5 s( 25.98%)p 2.85( 73.93%)d 0.00( 0.09%) -0.0002 0.5092 -0.0114 -0.0198 0.0003 -0.8591 0.0322 0.0078 0.0000 0.0074 0.0013 -0.0023 -0.0010 -0.0021 0.0054 -0.0006 0.0022 -0.0044 -0.0012 -0.0012 -0.0044 0.0008 0.0010 0.0210 -0.0119 -0.0168 -0.0023 ( 60.93%) 0.7806* N 9 s( 36.69%)p 1.72( 63.12%)d 0.01( 0.19%) 0.0001 0.6055 -0.0164 -0.0007 0.0002 0.7933 -0.0168 -0.0110 0.0022 0.0356 -0.0053 -0.0032 0.0011 -0.0114 0.0026 -0.0044 -0.0021 -0.0007 0.0001 0.0138 -0.0005 0.0046 -0.0008 0.0304 0.0028 -0.0277 0.0001 15. (1.97273) BD ( 1) C 6 - C 7 ( 45.67%) 0.6758* C 6 s( 35.83%)p 1.78( 63.87%)d 0.01( 0.29%) -0.0003 0.5897 -0.1031 0.0003 -0.0002 0.7966 -0.0479 -0.0072 0.0004 -0.0160 0.0349 -0.0057 0.0006 -0.0180 0.0003 -0.0008 -0.0001 0.0261 0.0020 -0.0009 -0.0005 -0.0003 -0.0001 0.0275 0.0139 -0.0360 -0.0014 ( 54.33%) 0.7371* C 7 s( 39.67%)p 1.52( 60.21%)d 0.00( 0.12%) 0.0001 0.6295 -0.0193 -0.0013 -0.0001 -0.7711 0.0073 0.0079 -0.0019 -0.0677 0.0513 -0.0055 0.0047 -0.0087 -0.0006 -0.0004 0.0002 -0.0056 0.0047 -0.0007 0.0003 0.0001 -0.0001 0.0200 0.0064 -0.0268 0.0057 16. (1.59008) BD ( 2) C 6 - C 7 ( 41.65%) 0.6454* C 6 s( 0.01%)p99.99( 99.66%)d22.15( 0.32%) -0.0004 0.0116 0.0033 -0.0009 -0.0001 0.0144 -0.0019 -0.0008 0.0002 0.0043 0.0007 0.0014 0.0001 0.9979 -0.0219 0.0122 -0.0021 0.0009 -0.0001 0.0250 0.0096 0.0501 -0.0003 0.0003 -0.0000 -0.0006 -0.0001 ( 58.35%) 0.7638* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0037 0.0006 -0.0009 0.0001 -0.0077 -0.0001 0.0003 0.0003 -0.0066 -0.0001 0.0011 -0.0003 0.9995 0.0202 0.0154 -0.0011 0.0004 -0.0003 -0.0102 -0.0041 0.0134 -0.0026 0.0000 0.0002 0.0005 -0.0001 17. (1.97803) BD ( 1) C 7 - H 8 ( 59.08%) 0.7686* C 7 s( 25.75%)p 2.88( 74.20%)d 0.00( 0.05%) -0.0004 0.5068 0.0249 0.0029 -0.0008 0.4768 0.0250 -0.0003 -0.0027 -0.7169 0.0017 -0.0035 0.0003 -0.0030 0.0006 -0.0000 0.0001 -0.0140 -0.0119 0.0004 -0.0003 -0.0002 0.0002 -0.0026 -0.0053 -0.0122 -0.0008 ( 40.92%) 0.6397* H 8 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0043 0.0003 -0.0105 0.0175 0.0002 18. (1.98894) BD ( 1) N 9 - H 10 ( 69.10%) 0.8313* N 9 s( 24.33%)p 3.10( 75.43%)d 0.01( 0.24%) 0.0002 -0.4931 0.0123 -0.0022 0.0006 0.3373 -0.0249 0.0022 -0.0008 0.7757 -0.0242 -0.0084 -0.0001 -0.1936 -0.0034 0.0030 0.0016 -0.0074 -0.0049 0.0137 -0.0010 0.0332 -0.0003 0.0282 0.0028 0.0137 0.0005 ( 30.90%) 0.5558* H 10 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0128 -0.0011 0.0004 -0.0166 0.0062 19. (1.98466) BD ( 1) N 9 - H 11 ( 67.25%) 0.8201* N 9 s( 23.22%)p 3.30( 76.55%)d 0.01( 0.24%) -0.0003 0.4816 0.0149 0.0024 -0.0002 -0.3853 0.0301 -0.0019 -0.0005 0.5988 -0.0223 -0.0016 0.0002 0.5068 -0.0017 0.0131 -0.0012 -0.0056 -0.0051 -0.0178 -0.0020 0.0404 0.0012 -0.0113 -0.0015 0.0157 -0.0000 ( 32.75%) 0.5723* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0027 0.0019 0.0039 -0.0110 -0.0148 20. (1.99896) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0002 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 21. (1.99881) CR ( 1) C 2 s(100.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0000 0.0001 -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 22. (1.99906) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0004 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 23. (1.99901) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0003 -0.0000 -0.0000 -0.0000 0.0001 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 24. (1.99897) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0001 -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 25. (1.99911) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0001 -0.0000 -0.0000 0.0003 0.0000 -0.0000 0.0000 0.0003 0.0000 -0.0000 0.0000 0.0004 -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 26. (1.99912) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0004 -0.0000 -0.0000 -0.0000 -0.0001 -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 27. (1.99945) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0005 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 28. (1.99992) CR ( 1) F 14 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0001 -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 29. (1.99992) CR ( 1) F 15 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0001 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 30. (1.99992) CR ( 1) F 16 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 -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 31. (1.85763) LP ( 1) C 6 s( 33.74%)p 1.96( 65.99%)d 0.01( 0.27%) 0.0002 0.5758 0.0762 -0.0004 0.0002 -0.4288 -0.0379 -0.0063 -0.0002 -0.6877 -0.0393 0.0031 -0.0013 0.0023 0.0032 0.0034 0.0004 -0.0392 0.0046 0.0000 0.0003 -0.0011 0.0002 0.0196 -0.0026 0.0281 0.0001 32. (1.88229) LP ( 1) N 9 s( 15.70%)p 5.36( 84.15%)d 0.01( 0.15%) 0.0003 0.3957 0.0216 -0.0030 0.0005 -0.3226 -0.0139 -0.0008 0.0007 0.1827 0.0106 -0.0084 -0.0003 -0.8372 -0.0506 -0.0078 0.0001 0.0011 -0.0000 -0.0198 0.0019 0.0117 -0.0019 -0.0042 -0.0001 -0.0300 0.0050 33. (1.98997) LP ( 1) F 14 s( 72.34%)p 0.38( 27.66%)d 0.00( 0.00%) -0.0002 0.8505 0.0039 -0.0029 0.0001 0.2471 0.0012 -0.0035 0.0006 0.4627 -0.0049 -0.0051 0.0019 -0.0374 0.0003 0.0007 -0.0001 -0.0048 -0.0006 0.0002 0.0001 0.0007 0.0001 0.0031 0.0005 0.0030 0.0006 34. (1.95997) LP ( 2) F 14 s( 0.06%)p99.99( 99.88%)d 1.11( 0.06%) -0.0000 0.0226 -0.0083 -0.0026 0.0000 -0.8978 -0.0023 -0.0019 -0.0008 0.4316 0.0027 0.0033 0.0012 -0.0795 -0.0007 0.0004 0.0001 0.0156 -0.0004 -0.0010 0.0001 0.0028 -0.0001 0.0198 -0.0009 0.0015 -0.0005 35. (1.94586) LP ( 3) F 14 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 0.0018 -0.0005 -0.0002 0.0000 -0.0405 0.0003 -0.0003 -0.0001 0.0986 0.0005 0.0003 0.0001 0.9939 0.0060 -0.0009 0.0003 -0.0002 0.0000 -0.0121 0.0007 -0.0238 0.0011 0.0029 -0.0001 0.0034 -0.0002 36. (1.98989) LP ( 1) F 15 s( 73.14%)p 0.37( 26.86%)d 0.00( 0.00%) -0.0002 0.8552 0.0027 -0.0039 0.0001 0.2028 0.0007 -0.0032 0.0003 -0.2727 0.0032 0.0029 -0.0009 -0.3912 0.0032 0.0049 -0.0009 0.0022 0.0003 0.0027 0.0006 -0.0044 -0.0007 0.0007 0.0001 -0.0023 -0.0003 37. (1.96081) LP ( 2) F 15 s( 0.03%)p99.99( 99.91%)d 2.43( 0.07%) 0.0000 0.0150 0.0068 0.0005 -0.0000 0.9056 0.0039 0.0004 0.0008 0.1567 -0.0003 0.0023 0.0009 0.3930 0.0031 0.0002 0.0002 0.0102 -0.0001 0.0129 -0.0004 0.0100 -0.0007 -0.0110 0.0004 0.0128 -0.0006 38. (1.94313) LP ( 3) F 15 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) -0.0000 0.0067 -0.0017 -0.0004 0.0000 -0.0933 0.0011 -0.0007 -0.0003 -0.8319 -0.0033 -0.0010 -0.0009 0.5463 0.0025 -0.0005 0.0001 0.0081 -0.0004 -0.0080 0.0003 -0.0086 0.0004 0.0132 -0.0005 0.0189 -0.0008 39. (1.99000) LP ( 1) F 16 s( 73.38%)p 0.36( 26.61%)d 0.00( 0.00%) -0.0002 0.8566 -0.0043 0.0008 0.0001 0.1732 0.0002 -0.0030 0.0002 -0.1992 0.0027 0.0022 -0.0005 0.4432 -0.0043 -0.0050 0.0011 0.0012 0.0003 -0.0025 -0.0006 0.0036 0.0006 0.0002 -0.0000 -0.0038 -0.0005 40. (1.96121) LP ( 2) F 16 s( 0.07%)p99.99( 99.87%)d 0.96( 0.06%) 0.0000 0.0258 -0.0004 0.0031 -0.0000 0.9246 0.0049 -0.0002 0.0007 0.1020 -0.0012 0.0017 0.0007 -0.3652 -0.0010 -0.0009 -0.0005 0.0083 -0.0002 -0.0166 0.0006 -0.0065 0.0003 -0.0088 0.0002 0.0135 -0.0005 41. (1.94381) LP ( 3) F 16 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.07%) -0.0000 0.0055 -0.0002 -0.0000 0.0000 -0.0570 0.0007 -0.0005 -0.0003 -0.9146 -0.0034 -0.0008 -0.0009 -0.3993 -0.0019 0.0004 -0.0001 0.0089 -0.0004 0.0055 -0.0002 0.0162 -0.0006 0.0104 -0.0004 0.0157 -0.0006 42. (0.01284) RY*( 1) C 1 s( 0.01%)p 1.00( 95.56%)d 0.05( 4.43%) -0.0000 -0.0014 0.0090 0.0027 0.0030 -0.0005 0.0256 -0.0128 0.0013 -0.0304 0.9737 0.0258 0.0027 -0.0051 0.0711 -0.0077 0.0015 -0.0127 -0.0195 0.0186 0.0022 -0.0813 -0.0103 -0.1043 -0.0149 -0.1592 -0.0150 43. (0.01206) RY*( 2) C 1 s( 0.00%)p 1.00( 85.39%)d 0.17( 14.61%) -0.0000 -0.0015 0.0008 0.0025 0.0047 -0.0009 0.0405 -0.0085 -0.0004 -0.0017 0.0752 0.0041 0.0001 0.0585 -0.9114 0.1056 0.0360 -0.0090 -0.0029 -0.1913 0.0045 0.3134 -0.0037 -0.0531 -0.0012 -0.0914 0.0023 44. (0.01002) RY*( 3) C 1 s( 11.51%)p 7.18( 82.66%)d 0.51( 5.83%) 0.0000 0.0356 0.3312 0.0640 -0.0031 0.0258 -0.9062 0.0210 -0.0382 0.0026 0.0308 0.0191 -0.0033 0.0007 -0.0398 0.0020 0.0069 -0.0280 -0.0097 0.0076 0.0018 0.0042 -0.0034 0.2188 -0.0046 -0.0967 0.0100 45. (0.00371) RY*( 4) C 1 s( 51.81%)p 0.29( 14.90%)d 0.64( 33.29%) -0.0000 -0.0038 0.7147 -0.0781 -0.0337 -0.0009 0.0908 -0.3627 0.0606 -0.0015 -0.0289 -0.0162 0.0183 0.0039 0.0537 0.0247 -0.0244 0.0199 0.0203 -0.0493 -0.0107 0.0806 0.0291 -0.5223 -0.0409 0.2180 0.0139 46. (0.00348) RY*( 5) C 1 s( 0.13%)p99.99( 15.67%)d99.99( 84.20%) 0.0000 -0.0014 0.0286 0.0217 0.0009 0.0003 0.0391 -0.0221 -0.0048 0.0448 0.1843 0.3436 -0.0040 -0.0015 -0.0143 -0.0184 -0.0106 -0.0183 0.1271 0.0181 -0.0002 0.2187 0.0301 0.3974 0.0426 0.7819 0.0730 47. (0.00300) RY*( 6) C 1 s( 0.46%)p66.03( 30.58%)d99.99( 68.96%) 0.0000 -0.0002 0.0673 -0.0078 -0.0059 -0.0002 0.0185 -0.0402 0.0207 -0.0026 -0.0120 -0.0212 -0.0100 -0.0436 -0.3919 -0.3502 -0.1568 0.0134 -0.0022 0.3379 0.0041 -0.7344 -0.0394 0.0090 -0.0033 0.1846 0.0137 48. (0.00261) RY*( 7) C 1 s( 0.02%)p91.24( 1.71%)d99.99( 98.27%) -0.0000 -0.0001 0.0101 0.0091 -0.0014 -0.0005 0.0039 -0.0171 -0.0281 0.0014 0.0020 0.0172 0.0258 0.0205 0.0375 -0.0813 0.0815 0.0146 0.0182 -0.8881 -0.1598 -0.3829 -0.0951 0.0748 0.0146 0.0802 0.0004 49. (0.00153) RY*( 8) C 1 s( 0.52%)p 5.77( 3.00%)d99.99( 96.48%) 0.0000 -0.0009 0.0697 -0.0124 0.0137 0.0028 0.0591 0.0712 -0.0084 0.0422 -0.0141 -0.0359 0.1326 0.0003 0.0027 0.0113 0.0202 -0.9777 -0.0298 0.0014 0.0078 -0.0235 -0.0362 0.0185 -0.0152 0.0029 -0.0740 50. (0.00062) RY*( 9) C 1 s( 35.35%)p 0.77( 27.25%)d 1.06( 37.39%) 0.0000 -0.0073 0.5933 0.0183 -0.0341 0.0205 0.3728 0.3509 0.0816 -0.0046 -0.0051 0.0317 -0.0280 -0.0002 0.0020 0.0256 0.0299 0.0944 -0.0586 0.0270 0.0212 -0.0249 -0.0108 0.5019 0.1597 -0.2868 -0.0056 51. (0.00013) RY*(10) C 1 s( 13.14%)p 5.20( 68.36%)d 1.41( 18.50%) -0.0000 -0.0089 0.1003 0.1351 0.3210 0.0063 0.0379 0.3483 -0.7192 -0.0029 -0.0213 0.1574 -0.1263 -0.0004 -0.0008 0.0046 0.0487 -0.0065 0.1074 0.0212 -0.0112 -0.0316 -0.0119 -0.2128 -0.1404 0.0083 0.3265 52. (0.00009) RY*(11) C 1 s( 22.16%)p 2.32( 51.33%)d 1.20( 26.51%) 53. (0.00006) RY*(12) C 1 s( 9.88%)p 5.65( 55.84%)d 3.47( 34.29%) 54. (0.00001) RY*(13) C 1 s( 0.28%)p99.99( 92.40%)d26.46( 7.33%) 55. (0.00001) RY*(14) C 1 s( 1.46%)p65.22( 94.94%)d 2.48( 3.60%) 56. (0.00001) RY*(15) C 1 s( 3.22%)p 1.03( 3.30%)d29.05( 93.48%) 57. (0.00002) RY*(16) C 1 s( 41.96%)p 0.06( 2.42%)d 1.33( 55.61%) 58. (0.00001) RY*(17) C 1 s( 12.17%)p 4.48( 54.47%)d 2.74( 33.36%) 59. (0.00001) RY*(18) C 1 s( 0.24%)p14.36( 3.41%)d99.99( 96.36%) 60. (0.00001) RY*(19) C 1 s( 0.06%)p99.99( 85.73%)d99.99( 14.21%) 61. (0.00000) RY*(20) C 1 s( 2.19%)p 0.68( 1.50%)d44.00( 96.31%) 62. (0.00000) RY*(21) C 1 s( 80.63%)p 0.13( 10.77%)d 0.11( 8.60%) 63. (0.00001) RY*(22) C 1 s( 12.91%)p 1.53( 19.74%)d 5.22( 67.35%) 64. (0.00622) RY*( 1) C 2 s( 0.98%)p93.30( 91.59%)d 7.56( 7.42%) -0.0000 -0.0010 0.0985 0.0105 -0.0015 0.0164 -0.9367 0.1770 -0.0527 -0.0011 -0.0601 -0.0083 -0.0039 -0.0025 0.0129 0.0158 -0.0009 -0.0631 -0.0032 0.0106 -0.0044 0.0002 0.0060 0.1095 -0.2037 0.1285 -0.0092 65. (0.00411) RY*( 2) C 2 s( 0.55%)p99.99( 95.26%)d 7.57( 4.19%) -0.0000 0.0037 0.0607 -0.0428 -0.0013 -0.0015 -0.0975 -0.1652 0.0032 0.0289 0.8346 0.4581 -0.0869 -0.0027 -0.0133 0.0298 -0.0007 0.1573 0.0233 -0.0013 -0.0001 0.0289 0.0162 -0.0960 0.0175 0.0765 -0.0106 66. (0.00343) RY*( 3) C 2 s( 3.40%)p23.67( 80.38%)d 4.78( 16.23%) 0.0000 0.0037 0.1812 -0.0334 0.0025 0.0039 -0.0016 -0.1927 0.0007 -0.0035 -0.4497 0.7363 0.0001 0.0012 -0.1450 0.0359 0.0007 -0.2689 0.1718 -0.0707 0.0133 0.0134 0.0096 -0.2061 0.0510 0.0985 -0.0130 67. (0.00331) RY*( 4) C 2 s( 0.25%)p99.99( 78.32%)d86.57( 21.43%) 0.0000 0.0005 0.0486 -0.0107 0.0012 0.0006 0.0235 0.0040 -0.0055 -0.0002 -0.0599 0.1264 0.0015 -0.0201 0.8733 -0.0035 0.0044 -0.0408 0.0302 0.4396 -0.0807 0.0899 0.0278 -0.0474 0.0153 0.0237 -0.0084 68. (0.00151) RY*( 5) C 2 s( 3.17%)p11.46( 36.39%)d19.04( 60.44%) -0.0000 -0.0133 0.1609 0.0736 0.0161 -0.0149 0.1624 0.4436 0.0951 0.0046 -0.0167 0.3500 0.0512 0.0033 -0.0070 -0.0775 0.0040 0.1862 0.1159 -0.0053 0.0062 -0.0261 -0.0417 0.6631 -0.1997 -0.2713 0.0256 69. (0.00126) RY*( 6) C 2 s( 2.08%)p27.74( 57.73%)d19.31( 40.19%) 0.0000 0.0077 0.1422 0.0230 -0.0035 -0.0000 0.0313 0.0834 0.0117 0.0018 0.0512 -0.0169 -0.0367 0.0167 0.0047 -0.7513 -0.0135 -0.0881 0.0070 0.0574 -0.0081 -0.4124 -0.4145 -0.1219 -0.0081 0.1815 -0.0319 70. (0.00109) RY*( 7) C 2 s( 56.13%)p 0.49( 27.27%)d 0.30( 16.60%) 0.0000 0.0133 0.7466 0.0590 -0.0109 -0.0030 0.1781 0.3423 0.0910 0.0023 0.1209 -0.1982 -0.1348 -0.0020 -0.0268 0.2065 0.0054 -0.2254 -0.0048 -0.0414 -0.0064 0.0964 0.1024 -0.2043 -0.1022 0.2037 -0.0022 71. (0.00086) RY*( 8) C 2 s( 8.08%)p 1.26( 10.17%)d10.12( 81.75%) -0.0000 -0.0054 0.2306 -0.1648 -0.0208 0.0073 -0.0817 0.1601 -0.0391 -0.0069 -0.1895 0.0757 0.1604 0.0007 -0.0089 -0.0154 0.0105 0.7374 -0.1702 -0.0052 0.0043 -0.0294 -0.0265 -0.4301 0.0735 -0.2275 0.0325 72. (0.00053) RY*( 9) C 2 s( 11.17%)p 2.55( 28.45%)d 5.40( 60.38%) -0.0000 -0.0254 0.2683 -0.1977 0.0068 -0.0041 -0.1358 -0.2552 -0.0669 0.0031 0.0262 -0.1083 -0.4256 0.0009 0.0360 -0.0388 0.0090 -0.1865 0.0879 -0.0195 0.0144 -0.0955 -0.0684 0.0373 0.1612 -0.7142 0.0974 73. (0.00041) RY*(10) C 2 s( 17.16%)p 2.42( 41.60%)d 2.40( 41.24%) 0.0000 0.0067 0.3860 -0.1443 0.0416 -0.0049 0.0556 -0.5677 -0.2331 -0.0056 -0.0858 -0.0813 0.1089 -0.0022 -0.0852 -0.0383 -0.0413 0.1912 -0.2402 0.2103 -0.0310 -0.1049 0.1414 0.3897 -0.1704 0.2432 0.0436 74. (0.00033) RY*(11) C 2 s( 0.57%)p39.01( 22.05%)d99.99( 77.38%) 0.0000 0.0028 0.0707 0.0219 0.0128 0.0017 0.0275 -0.1566 -0.1154 -0.0025 -0.0162 -0.0037 0.0595 0.0074 0.3559 0.2267 0.0004 0.0420 -0.1027 -0.6744 -0.0604 0.0100 -0.5247 0.0823 -0.1247 0.0722 0.0103 75. (0.00021) RY*(12) C 2 s( 0.64%)p25.24( 16.03%)d99.99( 83.33%) -0.0000 -0.0006 0.0168 0.0753 0.0200 0.0009 -0.0150 -0.0316 0.0291 0.0008 -0.0027 0.0003 0.0085 0.0035 0.2066 -0.3384 0.0303 0.0199 0.0220 -0.4950 -0.3532 -0.1217 0.6669 -0.0117 0.0060 -0.0281 -0.0451 76. (0.00018) RY*(13) C 2 s( 6.36%)p 5.13( 32.62%)d 9.60( 61.02%) -0.0000 0.0012 -0.0163 0.2515 0.0062 -0.0016 -0.0251 -0.0143 0.1522 0.0032 -0.0163 0.0029 -0.0623 -0.0020 -0.0157 0.4065 -0.3641 0.0873 0.1118 0.1186 -0.3355 -0.6717 -0.0282 -0.0062 0.1005 0.0205 -0.0291 77. (0.00013) RY*(14) C 2 s( 12.00%)p 1.44( 17.31%)d 5.89( 70.69%) 0.0000 0.0015 0.2330 0.2450 0.0755 -0.0191 -0.1429 -0.0925 0.2066 0.0038 0.0193 -0.0691 0.3024 0.0006 0.0096 -0.0608 0.0266 0.0416 0.0934 -0.0399 0.0476 0.1738 -0.0768 0.2188 0.7699 0.0529 -0.1141 78. (0.00012) RY*(15) C 2 s( 2.41%)p 9.50( 22.87%)d31.04( 74.73%) -0.0000 0.0104 -0.0127 -0.0594 0.1424 -0.0004 0.0184 -0.0514 -0.1135 0.0113 -0.0960 -0.1318 -0.4284 0.0005 0.0153 -0.0205 0.0432 0.3705 0.7096 -0.0437 0.0523 0.1048 -0.0155 0.0510 0.0156 0.2944 -0.0326 79. (0.00006) RY*(16) C 2 s( 37.86%)p 0.50( 19.03%)d 1.14( 43.11%) 80. (0.00003) RY*(17) C 2 s( 23.27%)p 2.09( 48.58%)d 1.21( 28.15%) 81. (0.00000) RY*(18) C 2 s( 96.14%)p 0.01( 0.68%)d 0.03( 3.17%) 82. (0.00000) RY*(19) C 2 s( 2.04%)p42.72( 87.04%)d 5.36( 10.92%) 83. (0.00001) RY*(20) C 2 s( 0.97%)p 6.27( 6.11%)d95.33( 92.92%) 84. (0.00001) RY*(21) C 2 s( 13.39%)p 5.88( 78.70%)d 0.59( 7.91%) 85. (0.00000) RY*(22) C 2 s( 1.55%)p 1.28( 1.98%)d62.27( 96.47%) 86. (0.00561) RY*( 1) C 3 s( 0.92%)p95.10( 87.61%)d12.45( 11.47%) -0.0000 0.0223 0.0889 -0.0282 0.0035 -0.0140 0.5298 -0.1066 0.0145 -0.0193 0.7563 -0.1030 0.0216 -0.0021 -0.0032 -0.0117 0.0019 -0.1140 0.2559 0.0119 0.0058 -0.0044 -0.0032 0.0838 -0.1694 -0.0164 -0.0035 87. (0.00259) RY*( 2) C 3 s( 0.01%)p99.99( 83.78%)d99.99( 16.21%) 0.0000 -0.0002 -0.0036 0.0103 -0.0012 -0.0005 -0.0198 0.0090 0.0010 0.0007 0.0024 -0.0003 0.0023 0.0077 -0.7475 -0.5275 -0.0172 0.0029 0.0008 0.0095 0.2138 -0.3405 0.0115 -0.0029 0.0051 -0.0099 0.0088 88. (0.00243) RY*( 3) C 3 s( 1.65%)p58.58( 96.71%)d 1.00( 1.64%) 0.0000 0.0100 0.1129 0.0603 -0.0055 -0.0367 -0.8060 0.0875 0.1262 0.0117 0.5285 -0.1020 -0.0417 0.0004 -0.0030 0.0301 0.0005 -0.0456 0.0821 -0.0006 -0.0128 0.0087 0.0042 0.0069 0.0629 -0.0514 0.0267 89. (0.00127) RY*( 4) C 3 s( 63.21%)p 0.16( 10.05%)d 0.42( 26.75%) -0.0000 0.0049 0.7929 -0.0368 0.0439 -0.0076 -0.0309 -0.0897 0.0303 -0.0108 -0.2536 -0.0379 0.1124 0.0027 -0.0803 0.0696 -0.0263 -0.4156 0.1904 -0.1142 -0.0415 0.0204 0.0305 0.1483 -0.0886 0.0969 -0.0563 90. (0.00088) RY*( 5) C 3 s( 1.89%)p17.24( 32.64%)d34.57( 65.46%) -0.0000 -0.0002 0.1067 -0.0868 -0.0053 -0.0004 -0.0238 0.0493 0.0666 0.0000 -0.0522 -0.0073 -0.0047 -0.0124 0.3639 -0.4120 0.1179 -0.1099 0.0342 0.7146 0.2359 -0.0111 -0.2687 0.0446 -0.0257 0.0127 0.0050 91. (0.00039) RY*( 6) C 3 s( 39.60%)p 0.92( 36.29%)d 0.61( 24.11%) 0.0000 -0.0133 -0.0619 0.6256 0.0234 0.0006 0.0016 0.0435 -0.3442 0.0075 0.0138 0.4845 0.0165 0.0001 0.0665 -0.0477 0.0234 -0.2968 0.2482 -0.0070 0.0489 -0.0139 -0.0076 -0.1017 0.1273 -0.2323 0.0907 92. (0.00029) RY*( 7) C 3 s( 4.71%)p 7.25( 34.15%)d12.97( 61.14%) -0.0000 -0.0041 -0.1447 0.1618 -0.0029 0.0149 0.0003 0.2637 0.2851 0.0046 -0.0549 0.2068 -0.3665 -0.0004 -0.0624 0.0802 -0.0048 -0.0973 -0.0660 0.0407 -0.0772 -0.0351 0.0304 0.6715 -0.3686 -0.0022 -0.0317 93. (0.00016) RY*( 8) C 3 s( 12.39%)p 2.48( 30.76%)d 4.59( 56.85%) -0.0000 0.0053 0.1778 0.3013 0.0374 0.0021 -0.0300 -0.2000 -0.0647 -0.0150 -0.0088 -0.1055 -0.0240 0.0014 0.3490 -0.3563 0.0415 0.4715 0.0334 -0.3943 0.3069 -0.0330 0.0533 0.2623 -0.0546 0.1397 -0.0148 94. (0.00012) RY*( 9) C 3 s( 3.54%)p 5.40( 19.10%)d21.88( 77.36%) 0.0000 -0.0138 0.1521 0.0432 -0.1009 -0.0137 0.0451 -0.0372 0.3076 0.0108 0.0620 0.1292 -0.0410 0.0027 0.0963 -0.2303 -0.0904 -0.1390 -0.5022 -0.2171 0.0412 0.1762 -0.0524 -0.3422 -0.3508 -0.3978 0.1450 95. (0.00009) RY*(10) C 3 s( 18.56%)p 1.66( 30.73%)d 2.73( 50.71%) 96. (0.00006) RY*(11) C 3 s( 9.53%)p 6.89( 65.70%)d 2.60( 24.77%) 97. (0.00007) RY*(12) C 3 s( 3.32%)p 8.29( 27.57%)d20.79( 69.11%) 98. (0.00006) RY*(13) C 3 s( 8.02%)p 1.39( 11.13%)d10.08( 80.85%) 99. (0.00003) RY*(14) C 3 s( 24.69%)p 2.08( 51.24%)d 0.98( 24.07%) 100. (0.00002) RY*(15) C 3 s( 12.62%)p 2.55( 32.17%)d 4.38( 55.21%) 101. (0.00002) RY*(16) C 3 s( 3.98%)p17.91( 71.24%)d 6.23( 24.78%) 102. (0.00001) RY*(17) C 3 s( 11.17%)p 4.51( 50.41%)d 3.44( 38.42%) 103. (0.00000) RY*(18) C 3 s( 0.04%)p99.99( 5.40%)d99.99( 94.57%) 104. (0.00000) RY*(19) C 3 s( 79.98%)p 0.19( 15.01%)d 0.06( 5.01%) 105. (0.00000) RY*(20) C 3 s( 0.04%)p99.99( 89.46%)d99.99( 10.50%) 106. (0.00000) RY*(21) C 3 s( 0.19%)p93.13( 17.85%)d99.99( 81.96%) 107. (0.00000) RY*(22) C 3 s( 0.10%)p11.24( 1.14%)d99.99( 98.76%) 108. (0.00561) RY*( 1) C 4 s( 0.12%)p99.99( 89.96%)d80.04( 9.91%) -0.0000 0.0183 0.0269 0.0105 0.0086 0.0085 -0.5683 0.1165 0.0029 -0.0175 0.7370 -0.1300 0.0190 -0.0024 0.0470 -0.0044 0.0082 0.1052 -0.2555 0.0147 -0.0015 -0.0102 0.0106 0.0378 -0.1146 -0.0834 0.0286 109. (0.00326) RY*( 2) C 4 s( 4.87%)p18.63( 90.68%)d 0.92( 4.46%) -0.0000 -0.0063 0.2184 0.0267 0.0153 -0.0356 -0.6924 0.1170 0.0616 -0.0225 -0.5930 0.0794 0.0433 -0.0097 0.2149 0.0435 0.0094 0.0948 -0.0210 0.0025 -0.0098 0.0032 0.0148 0.1476 -0.0797 0.0757 -0.0302 110. (0.00194) RY*( 3) C 4 s( 0.12%)p99.99( 90.28%)d76.78( 9.59%) 0.0000 0.0010 0.0344 -0.0062 -0.0054 0.0101 0.1968 -0.0890 -0.0222 0.0028 0.1028 -0.0176 -0.0155 -0.0303 0.8406 0.3699 -0.0099 0.0430 -0.0287 -0.1543 0.0437 0.2440 -0.0818 0.0336 0.0136 0.0007 0.0005 111. (0.00117) RY*( 4) C 4 s( 48.53%)p 0.34( 16.69%)d 0.72( 34.78%) 0.0000 0.0082 0.6963 0.0152 0.0159 0.0155 0.2416 -0.2501 -0.0725 -0.0013 0.0085 -0.1340 0.0171 0.0038 -0.1454 -0.0263 -0.0187 0.4178 -0.2927 0.0086 0.0305 -0.0059 0.0023 0.2828 -0.0519 0.0592 -0.0168 112. (0.00057) RY*( 5) C 4 s( 0.19%)p83.49( 16.04%)d99.99( 83.77%) 0.0000 0.0011 0.0024 0.0432 -0.0068 0.0028 0.0874 0.0341 -0.0468 0.0037 0.0370 0.0506 -0.0821 -0.0130 0.2660 -0.1990 0.1678 0.0273 0.0069 -0.1190 -0.6024 -0.6659 0.0097 0.0900 -0.0579 0.0525 -0.0459 113. (0.00041) RY*( 6) C 4 s( 21.88%)p 2.08( 45.41%)d 1.50( 32.71%) 0.0000 0.0081 0.4372 0.1566 -0.0553 0.0260 0.1066 0.5128 -0.2449 -0.0044 0.1298 0.2928 -0.1174 -0.0001 -0.0238 0.0399 -0.0228 -0.2711 0.2144 -0.0458 0.0621 0.0637 -0.0224 -0.1423 -0.3661 0.1639 -0.1265 114. (0.00030) RY*( 7) C 4 s( 1.23%)p25.22( 30.93%)d55.31( 67.84%) 0.0000 0.0051 0.1096 0.0129 -0.0077 0.0095 -0.0239 0.1588 0.1610 -0.0048 -0.0404 -0.0419 0.2553 -0.0051 -0.2128 0.3625 -0.1107 0.0486 -0.2135 -0.5088 -0.1698 -0.0935 -0.2857 -0.4174 0.2610 0.0995 -0.0075 115. (0.00020) RY*( 8) C 4 s( 7.81%)p 6.24( 48.78%)d 5.56( 43.41%) -0.0000 0.0035 0.2379 -0.1464 -0.0086 -0.0026 -0.1995 -0.4199 -0.2273 -0.0190 0.0414 -0.4044 -0.1313 -0.0032 -0.0879 0.1656 -0.0444 -0.4842 0.3681 -0.1778 -0.0773 -0.0630 -0.0847 0.0613 0.0098 0.0106 0.1071 116. (0.00011) RY*( 9) C 4 s( 5.27%)p 3.80( 20.05%)d14.16( 74.68%) -0.0000 0.0200 0.2204 0.0439 0.0428 0.0076 -0.0026 -0.0652 0.2226 -0.0139 0.0771 -0.0902 0.2613 -0.0026 0.1583 -0.1672 0.1053 -0.3632 -0.1447 0.3978 -0.0363 0.0279 0.1670 -0.2029 0.3403 0.4727 -0.1591 117. (0.00009) RY*(10) C 4 s( 7.53%)p 1.76( 13.27%)d10.52( 79.20%) 118. (0.00004) RY*(11) C 4 s( 1.65%)p30.52( 50.21%)d29.26( 48.14%) 119. (0.00005) RY*(12) C 4 s( 5.23%)p 8.55( 44.75%)d 9.56( 50.02%) 120. (0.00003) RY*(13) C 4 s( 11.02%)p 3.29( 36.22%)d 4.79( 52.76%) 121. (0.00004) RY*(14) C 4 s( 8.41%)p 5.26( 44.26%)d 5.63( 47.34%) 122. (0.00000) RY*(15) C 4 s( 90.39%)p 0.05( 4.94%)d 0.05( 4.67%) 123. (0.00000) RY*(16) C 4 s( 3.32%)p 3.22( 10.66%)d25.95( 86.02%) 124. (0.00001) RY*(17) C 4 s( 0.95%)p74.57( 71.17%)d29.21( 27.88%) 125. (0.00000) RY*(18) C 4 s( 0.86%)p 2.20( 1.89%)d99.99( 97.25%) 126. (0.00000) RY*(19) C 4 s( 0.39%)p99.99( 96.06%)d 9.06( 3.55%) 127. (0.00000) RY*(20) C 4 s( 73.35%)p 0.18( 13.17%)d 0.18( 13.48%) 128. (0.00001) RY*(21) C 4 s( 6.90%)p 9.16( 63.14%)d 4.35( 29.96%) 129. (0.00000) RY*(22) C 4 s( 0.10%)p15.49( 1.60%)d99.99( 98.30%) 130. (0.00780) RY*( 1) C 5 s( 14.82%)p 5.21( 77.16%)d 0.54( 8.03%) -0.0000 0.0093 0.3679 -0.1070 -0.0357 -0.0112 -0.0484 -0.1815 0.0344 -0.0179 -0.8477 0.0909 0.0578 0.0005 0.0024 0.0660 -0.0109 0.0032 0.0173 -0.0078 0.0300 0.0128 0.0245 -0.1952 0.0849 0.1332 0.1233 131. (0.00635) RY*( 2) C 5 s( 22.07%)p 3.28( 72.47%)d 0.25( 5.46%) 0.0000 -0.0347 0.4590 0.0903 0.0267 -0.0050 0.8165 -0.0241 0.0484 -0.0007 0.2190 0.0080 -0.0215 -0.0008 0.0806 0.0046 0.0023 0.0548 0.0198 -0.0220 -0.0258 -0.0017 -0.0054 -0.1510 0.1038 0.1025 0.0769 132. (0.00258) RY*( 3) C 5 s( 32.19%)p 1.52( 48.85%)d 0.59( 18.96%) -0.0000 0.0265 0.5624 0.0666 -0.0215 -0.0231 -0.4792 -0.1045 0.1228 -0.0122 0.3922 0.0083 0.0417 -0.0086 -0.2723 0.0078 -0.0469 0.1226 -0.2239 0.0246 0.1296 0.0214 -0.0363 -0.2364 -0.0436 0.1424 0.1650 133. (0.00137) RY*( 4) C 5 s( 10.03%)p 5.28( 53.03%)d 3.68( 36.94%) 0.0000 0.0010 0.0612 0.3081 -0.0409 -0.0038 0.0581 0.2108 0.2008 0.0096 -0.1216 0.0498 -0.1275 0.0031 -0.5746 -0.2758 -0.0481 -0.1405 0.2965 0.3941 0.0831 0.0710 -0.0891 0.2188 0.1810 -0.0401 -0.0653 134. (0.00086) RY*( 5) C 5 s( 1.83%)p15.36( 28.11%)d38.27( 70.06%) 0.0000 -0.0036 -0.0198 0.0838 0.1043 0.0016 0.0878 0.1267 -0.1438 0.0042 -0.0377 0.1372 -0.0959 0.0079 -0.3642 0.2661 -0.0608 -0.0015 0.2595 -0.5701 0.4003 0.0920 0.1186 -0.0209 -0.3492 -0.0495 0.0257 135. (0.00060) RY*( 6) C 5 s( 22.08%)p 1.80( 39.68%)d 1.73( 38.24%) 0.0000 0.0028 0.2858 0.3714 0.0330 -0.0045 -0.1578 0.3737 0.0181 0.0047 -0.0520 0.0205 -0.2133 -0.0082 0.3807 0.1681 0.1000 -0.1488 0.1596 0.1720 -0.0787 -0.3529 0.1984 -0.0594 -0.3115 -0.1143 -0.1468 136. (0.00048) RY*( 7) C 5 s( 2.51%)p15.45( 38.78%)d23.40( 58.71%) -0.0000 0.0101 0.1198 0.0878 -0.0541 -0.0016 -0.1553 -0.0074 0.1505 0.0057 0.0961 0.0594 -0.1461 -0.0158 0.1508 0.5317 -0.0337 -0.1892 0.2201 -0.1864 -0.2373 0.3710 -0.0856 0.2583 0.4412 0.0729 0.0093 137. (0.00046) RY*( 8) C 5 s( 1.48%)p 5.16( 7.60%)d61.63( 90.92%) 0.0000 -0.0083 0.1009 -0.0511 0.0434 0.0042 0.0236 0.1702 -0.1507 0.0004 -0.0535 0.0955 -0.0272 -0.0071 -0.0304 -0.0894 -0.0459 -0.0616 -0.0797 0.0785 -0.4131 0.5880 -0.3323 -0.1786 -0.4503 -0.1347 -0.1149 138. (0.00021) RY*( 9) C 5 s( 7.60%)p 5.00( 38.03%)d 7.15( 54.37%) -0.0000 0.0093 0.0904 0.0869 0.2453 0.0170 0.0369 0.4069 0.1216 -0.0053 -0.1098 0.1361 0.4067 -0.0025 0.0345 0.0325 -0.0044 0.2172 -0.3442 -0.0673 -0.0292 0.0090 -0.0156 0.5489 -0.0883 0.1727 0.1830 139. (0.00017) RY*(10) C 5 s( 30.26%)p 0.52( 15.73%)d 1.79( 54.02%) 0.0000 -0.0027 -0.2069 0.4919 -0.1336 -0.0211 -0.0269 -0.0200 0.1808 -0.0042 -0.0511 -0.0296 0.3297 -0.0003 0.0528 0.0850 -0.0287 0.5878 0.2139 -0.0644 -0.0956 0.0542 -0.1249 -0.3141 0.0693 -0.0905 -0.0740 140. (0.00010) RY*(11) C 5 s( 43.99%)p 0.48( 21.09%)d 0.79( 34.92%) 0.0000 0.0116 -0.1198 0.6437 -0.1051 -0.0075 0.0199 -0.3431 -0.1829 0.0128 -0.0647 -0.1549 -0.0389 0.0039 0.0641 -0.1590 0.0063 -0.3309 -0.2515 -0.1348 -0.0104 0.1051 -0.0003 0.1013 -0.1334 0.3042 0.1628 141. (0.00007) RY*(12) C 5 s( 6.15%)p 9.89( 60.84%)d 5.37( 33.01%) 142. (0.00003) RY*(13) C 5 s( 2.42%)p13.07( 31.61%)d27.28( 65.97%) 143. (0.00004) RY*(14) C 5 s( 6.86%)p 6.96( 47.74%)d 6.62( 45.40%) 144. (0.00001) RY*(15) C 5 s( 3.21%)p28.36( 90.95%)d 1.82( 5.84%) 145. (0.00001) RY*(16) C 5 s( 5.54%)p 3.93( 21.80%)d13.12( 72.66%) 146. (0.00000) RY*(17) C 5 s( 0.02%)p99.99( 97.59%)d99.99( 2.39%) 147. (0.00000) RY*(18) C 5 s( 0.22%)p 9.09( 1.96%)d99.99( 97.83%) 148. (0.00001) RY*(19) C 5 s( 3.54%)p14.24( 50.42%)d13.00( 46.04%) 149. (0.00000) RY*(20) C 5 s( 78.75%)p 0.17( 13.63%)d 0.10( 7.62%) 150. (0.00000) RY*(21) C 5 s( 0.16%)p99.99( 18.79%)d99.99( 81.05%) 151. (0.00001) RY*(22) C 5 s( 4.50%)p 5.37( 24.20%)d15.83( 71.30%) 152. (0.00649) RY*( 1) C 6 s( 23.44%)p 2.71( 63.48%)d 0.56( 13.08%) 0.0000 0.0046 0.4840 0.0079 -0.0109 0.0655 -0.4623 -0.0054 0.0033 0.0978 -0.6338 0.0629 -0.0334 -0.0040 0.0185 -0.0024 0.0048 -0.2558 0.1963 0.0104 -0.0004 0.0175 -0.0094 0.1297 -0.0933 -0.0231 0.0172 153. (0.00279) RY*( 2) C 6 s( 6.00%)p15.32( 91.91%)d 0.35( 2.09%) 0.0000 0.0256 0.2429 0.0093 -0.0164 0.0831 0.8424 -0.1825 -0.1105 -0.0216 -0.3820 0.0877 0.0375 0.0003 -0.0303 0.0243 -0.0001 -0.1205 0.0115 -0.0114 0.0059 -0.0297 0.0093 -0.0592 0.0355 -0.0163 0.0067 154. (0.00192) RY*( 3) C 6 s( 59.27%)p 0.59( 34.93%)d 0.10( 5.80%) 0.0000 0.0504 0.7645 0.0744 -0.0137 0.0422 0.0823 0.2278 -0.0915 0.0643 0.5198 -0.0631 -0.0354 -0.0046 0.0126 -0.0273 0.0044 0.0510 -0.1346 0.0167 -0.0179 0.0200 -0.0005 0.1422 -0.1264 -0.0081 -0.0010 155. (0.00057) RY*( 4) C 6 s( 0.01%)p99.99( 95.95%)d99.99( 4.04%) -0.0000 0.0012 0.0039 0.0106 -0.0030 -0.0020 -0.0192 -0.0208 -0.0052 -0.0047 -0.0151 -0.0136 -0.0078 -0.0190 -0.7843 -0.5821 -0.0612 0.0085 -0.0254 0.1309 0.1096 0.0871 -0.0308 -0.0300 -0.0118 -0.0283 0.0097 156. (0.00036) RY*( 5) C 6 s( 29.03%)p 0.57( 16.69%)d 1.87( 54.27%) -0.0000 -0.0046 -0.0950 0.5304 0.0012 -0.0061 0.0558 -0.2550 0.1197 0.0208 0.2576 0.0005 -0.1064 -0.0005 0.0183 -0.0766 0.0116 -0.4974 0.3656 -0.0012 -0.0980 0.0778 0.0310 0.2946 0.0961 0.2101 -0.0699 157. (0.00025) RY*( 6) C 6 s( 0.63%)p33.16( 20.87%)d99.99( 78.50%) 0.0000 -0.0001 0.0018 0.0664 0.0434 0.0065 -0.0109 0.1411 -0.0377 0.0025 0.0323 -0.1317 -0.1059 0.0242 -0.2579 0.2574 -0.1557 -0.1324 0.0909 -0.5283 0.4865 -0.4857 -0.0100 -0.0551 0.0337 0.0442 -0.0353 158. (0.00021) RY*( 7) C 6 s( 1.59%)p13.48( 21.42%)d48.46( 76.99%) -0.0000 -0.0029 -0.0757 0.1008 -0.0019 -0.0160 0.0523 0.0003 -0.0540 0.0027 -0.0590 0.0986 0.1304 -0.0013 0.3155 -0.2769 0.0438 0.1681 -0.0292 0.0827 0.6243 0.0763 -0.4308 0.3719 -0.1138 0.0351 -0.0185 159. (0.00016) RY*( 8) C 6 s( 32.63%)p 0.82( 26.69%)d 1.25( 40.69%) -0.0000 -0.0011 -0.0920 0.5613 0.0521 -0.0162 -0.0112 0.1355 -0.3114 -0.0056 -0.2043 -0.0632 0.2935 0.0042 -0.1093 0.0643 -0.0558 0.4101 -0.0639 -0.2100 -0.2378 0.0231 0.1887 0.2091 -0.2226 0.0667 0.0094 160. (0.00011) RY*( 9) C 6 s( 2.96%)p 2.35( 6.94%)d30.44( 90.10%) 0.0000 0.0382 0.1260 0.0885 -0.0666 0.0288 -0.0163 0.0499 0.1570 0.0372 -0.0522 0.1669 -0.0946 -0.0067 0.0019 0.0123 -0.0084 0.3008 0.1364 0.0565 0.0673 0.0652 -0.0618 -0.3762 0.0685 0.7899 -0.0767 161. (0.00007) RY*(10) C 6 s( 26.48%)p 0.52( 13.87%)d 2.25( 59.65%) 162. (0.00007) RY*(11) C 6 s( 3.40%)p21.93( 74.50%)d 6.51( 22.11%) 163. (0.00004) RY*(12) C 6 s( 1.03%)p71.95( 74.14%)d24.09( 24.83%) 164. (0.00001) RY*(13) C 6 s( 2.57%)p18.23( 46.92%)d19.62( 50.50%) 165. (0.00001) RY*(14) C 6 s( 2.74%)p 1.39( 3.81%)d34.08( 93.45%) 166. (0.00001) RY*(15) C 6 s( 3.18%)p26.68( 84.73%)d 3.81( 12.09%) 167. (0.00001) RY*(16) C 6 s( 5.11%)p 6.25( 31.94%)d12.32( 62.95%) 168. (0.00001) RY*(17) C 6 s( 0.03%)p99.99( 13.41%)d99.99( 86.55%) 169. (0.00001) RY*(18) C 6 s( 1.11%)p72.61( 80.77%)d16.28( 18.11%) 170. (0.00000) RY*(19) C 6 s( 0.02%)p99.99( 94.99%)d99.99( 4.99%) 171. (0.00000) RY*(20) C 6 s( 97.10%)p 0.01( 0.90%)d 0.02( 2.00%) 172. (0.00000) RY*(21) C 6 s( 0.00%)p 1.00( 1.14%)d86.88( 98.86%) 173. (0.00000) RY*(22) C 6 s( 0.05%)p52.47( 2.80%)d99.99( 97.14%) 174. (0.00824) RY*( 1) C 7 s( 2.01%)p45.31( 91.14%)d 3.40( 6.85%) 0.0000 -0.0106 0.1266 -0.0629 0.0038 0.0087 -0.8518 0.0385 0.0284 -0.0332 0.4166 0.0761 0.0532 -0.0005 0.0026 0.0121 -0.0078 0.0550 0.2249 0.0048 -0.0057 -0.0056 -0.0010 -0.0369 0.0818 0.0756 -0.0314 175. (0.00457) RY*( 2) C 7 s( 0.38%)p99.99( 97.95%)d 4.45( 1.67%) 0.0000 -0.0291 0.0377 0.0202 0.0330 0.0358 0.4117 -0.0650 -0.1265 0.0236 0.8701 -0.1687 0.0046 0.0021 -0.0420 -0.0243 0.0053 -0.1035 0.0097 -0.0005 0.0088 0.0059 0.0041 -0.0372 0.0646 0.0138 0.0059 176. (0.00216) RY*( 3) C 7 s( 0.07%)p99.99( 87.91%)d99.99( 12.02%) -0.0000 -0.0005 0.0242 0.0027 0.0095 0.0006 0.0352 0.0015 -0.0179 0.0028 0.0405 0.0372 -0.0161 -0.0252 0.8097 0.4668 -0.0109 -0.0031 -0.0071 -0.2226 -0.1539 -0.1364 -0.1673 -0.0059 0.0123 0.0054 -0.0095 177. (0.00078) RY*( 4) C 7 s( 36.11%)p 0.14( 5.12%)d 1.63( 58.77%) -0.0000 0.0061 0.5815 -0.1510 0.0094 -0.0104 0.1194 -0.0332 0.1622 0.0104 0.0644 0.0703 0.0020 -0.0002 -0.0015 -0.0100 -0.0131 0.5573 -0.0663 0.0417 -0.0170 -0.0069 0.0123 0.3144 -0.3916 0.1235 -0.0546 178. (0.00049) RY*( 5) C 7 s( 2.84%)p 3.52( 9.98%)d30.74( 87.19%) -0.0000 0.0021 0.1535 0.0685 0.0096 -0.0057 -0.0265 0.0565 -0.0829 0.0026 -0.0237 -0.0308 -0.1205 -0.0077 -0.2666 0.0418 0.0079 0.0478 -0.1142 -0.8067 0.0793 0.2614 -0.3455 -0.0760 0.0720 0.0054 -0.0289 179. (0.00039) RY*( 6) C 7 s( 20.58%)p 1.04( 21.41%)d 2.82( 58.01%) -0.0000 0.0027 0.4117 0.1904 -0.0039 -0.0233 -0.0590 0.0336 -0.2377 0.0027 -0.0780 -0.2112 -0.3096 0.0027 0.0662 -0.0381 -0.0082 0.2216 -0.3315 0.2099 -0.0091 -0.0986 0.1150 -0.4488 0.3811 -0.0856 -0.0061 180. (0.00033) RY*( 7) C 7 s( 10.29%)p 2.52( 25.96%)d 6.20( 63.75%) -0.0000 0.0221 0.2774 -0.1540 0.0416 -0.0216 0.1823 -0.3458 0.0766 0.0062 -0.1097 0.2874 -0.0676 -0.0001 -0.0095 -0.0332 0.0003 -0.1922 0.4795 -0.0164 0.0220 -0.0027 0.0014 -0.4526 0.0416 0.3466 -0.2078 181. (0.00014) RY*( 8) C 7 s( 26.00%)p 1.12( 29.08%)d 1.73( 44.92%) -0.0000 0.0042 0.4580 0.2016 0.0977 -0.0053 0.0031 0.4786 0.1965 0.0265 -0.0237 0.0381 0.0495 0.0001 0.0798 -0.1018 0.0351 -0.6183 -0.1218 0.0538 0.0487 0.0432 0.0174 0.1496 -0.0417 0.1421 0.0179 182. (0.00010) RY*( 9) C 7 s( 5.12%)p12.31( 63.01%)d 6.23( 31.87%) -0.0000 0.0086 0.0898 0.2074 -0.0062 -0.0125 -0.1884 -0.5997 -0.1151 0.0062 -0.0604 -0.3744 0.1232 -0.0006 -0.1061 0.2248 -0.0252 -0.2885 -0.2869 0.0544 -0.0729 0.0112 -0.0204 0.0819 -0.2897 0.2172 -0.0810 183. (0.00008) RY*(10) C 7 s( 19.44%)p 1.13( 21.90%)d 3.02( 58.66%) 184. (0.00006) RY*(11) C 7 s( 1.43%)p53.82( 77.19%)d14.91( 21.38%) 185. (0.00004) RY*(12) C 7 s( 0.11%)p99.99( 24.72%)d99.99( 75.17%) 186. (0.00004) RY*(13) C 7 s( 21.40%)p 0.28( 6.06%)d 3.39( 72.54%) 187. (0.00001) RY*(14) C 7 s( 6.68%)p10.28( 68.68%)d 3.69( 24.64%) 188. (0.00002) RY*(15) C 7 s( 41.92%)p 1.02( 42.74%)d 0.37( 15.34%) 189. (0.00002) RY*(16) C 7 s( 31.92%)p 0.52( 16.76%)d 1.61( 51.32%) 190. (0.00001) RY*(17) C 7 s( 0.27%)p71.36( 19.22%)d99.99( 80.51%) 191. (0.00001) RY*(18) C 7 s( 7.03%)p 9.87( 69.40%)d 3.35( 23.57%) 192. (0.00000) RY*(19) C 7 s( 0.67%)p99.99( 86.79%)d18.81( 12.54%) 193. (0.00000) RY*(20) C 7 s( 64.69%)p 0.31( 20.28%)d 0.23( 15.03%) 194. (0.00000) RY*(21) C 7 s( 0.74%)p12.41( 9.15%)d99.99( 90.12%) 195. (0.00000) RY*(22) C 7 s( 0.47%)p12.05( 5.72%)d99.99( 93.80%) 196. (0.00159) RY*( 1) H 8 s( 98.77%)p 0.01( 1.23%) -0.0030 0.9938 0.0028 -0.0458 -0.1007 0.0055 197. (0.00023) RY*( 2) H 8 s( 0.42%)p99.99( 99.58%) 0.0003 0.0038 0.0646 -0.0086 -0.0108 -0.9978 198. (0.00019) RY*( 3) H 8 s( 94.62%)p 0.06( 5.38%) 0.0021 -0.0278 0.9723 -0.1075 -0.1947 0.0659 199. (0.00007) RY*( 4) H 8 s( 5.56%)p16.98( 94.44%) 200. (0.00006) RY*( 5) H 8 s( 0.67%)p99.99( 99.33%) 201. (0.00398) RY*( 1) N 9 s( 19.91%)p 3.83( 76.32%)d 0.19( 3.76%) -0.0000 0.0088 0.4286 0.1240 -0.0010 0.0011 0.0835 -0.0950 0.0034 -0.0133 -0.4720 0.2798 0.0181 -0.0349 0.6661 0.0140 0.0240 -0.0352 0.0719 -0.1605 -0.0662 0.0155 0.0023 -0.0030 -0.0255 -0.0117 -0.0053 202. (0.00334) RY*( 2) N 9 s( 50.71%)p 0.84( 42.58%)d 0.13( 6.71%) 0.0000 -0.0095 0.7094 -0.0600 -0.0098 0.0153 -0.1777 -0.1405 0.0274 -0.0288 -0.1343 0.1307 0.0110 0.0360 -0.5686 0.1121 -0.0157 -0.1409 0.0672 0.1583 0.0504 0.0581 -0.0168 -0.0488 -0.0025 -0.0931 0.0217 203. (0.00229) RY*( 3) N 9 s( 15.34%)p 5.00( 76.64%)d 0.52( 8.02%) 0.0000 0.0020 0.3907 0.0271 -0.0005 0.0088 -0.0607 -0.0775 0.0048 0.0160 0.7685 -0.1957 0.0001 0.0054 0.3360 0.1181 0.0258 -0.2235 -0.1037 -0.0949 -0.0500 -0.0374 0.0558 -0.0295 0.0125 -0.0433 0.0229 204. (0.00034) RY*( 4) N 9 s( 4.79%)p12.68( 60.72%)d 7.20( 34.49%) -0.0000 -0.0008 0.1329 0.1689 0.0413 0.0449 0.7288 0.0940 0.1671 -0.0031 0.0057 -0.1510 0.0430 -0.0323 -0.0925 0.0520 -0.0182 0.0020 -0.0347 0.1408 -0.0096 0.0779 -0.0137 -0.4641 0.0308 0.3103 -0.0703 205. (0.00012) RY*( 5) N 9 s( 1.74%)p12.55( 21.87%)d43.83( 76.39%) 0.0000 -0.0017 0.1178 0.0596 0.0029 -0.0051 -0.2435 0.1958 0.2263 -0.0121 0.0087 -0.1455 -0.0874 0.0075 0.1369 0.1470 -0.0181 0.6530 -0.2368 0.2211 -0.0217 0.3574 -0.1375 -0.1819 0.0020 -0.2240 0.0464 206. (0.00009) RY*( 6) N 9 s( 1.37%)p48.81( 66.96%)d23.09( 31.67%) 207. (0.00008) RY*( 7) N 9 s( 4.56%)p 4.12( 18.77%)d16.82( 76.68%) 208. (0.00004) RY*( 8) N 9 s( 83.08%)p 0.11( 9.05%)d 0.09( 7.86%) 209. (0.00004) RY*( 9) N 9 s( 3.00%)p12.07( 36.19%)d20.29( 60.81%) 210. (0.00001) RY*(10) N 9 s( 6.48%)p12.97( 83.97%)d 1.47( 9.55%) 211. (0.00000) RY*(11) N 9 s( 2.49%)p32.29( 80.53%)d 6.81( 16.98%) 212. (0.00000) RY*(12) N 9 s( 0.20%)p99.99( 97.83%)d 9.72( 1.96%) 213. (0.00000) RY*(13) N 9 s( 1.07%)p82.08( 87.86%)d10.35( 11.07%) 214. (0.00000) RY*(14) N 9 s( 1.89%)p 2.03( 3.84%)d49.89( 94.27%) 215. (0.00000) RY*(15) N 9 s( 0.21%)p65.50( 13.99%)d99.99( 85.80%) 216. (0.00000) RY*(16) N 9 s( 0.05%)p18.42( 0.98%)d99.99( 98.97%) 217. (0.00000) RY*(17) N 9 s( 99.51%)p 0.00( 0.40%)d 0.00( 0.08%) 218. (0.00000) RY*(18) N 9 s( 0.07%)p 7.16( 0.53%)d99.99( 99.40%) 219. (0.00001) RY*(19) N 9 s( 2.48%)p 8.96( 22.19%)d30.42( 75.34%) 220. (0.00000) RY*(20) N 9 s( 0.51%)p 2.17( 1.10%)d99.99( 98.39%) 221. (0.00001) RY*(21) N 9 s( 0.36%)p99.99( 98.29%)d 3.75( 1.35%) 222. (0.00000) RY*(22) N 9 s( 0.22%)p 0.69( 0.15%)d99.99( 99.63%) 223. (0.00711) RY*( 1) H 10 s( 99.69%)p 0.00( 0.31%) -0.0137 0.9983 -0.0000 0.0153 0.0484 -0.0239 224. (0.00081) RY*( 2) H 10 s( 70.08%)p 0.43( 29.92%) 0.0042 0.0137 0.8370 0.2759 -0.1467 0.4489 225. (0.00019) RY*( 3) H 10 s( 11.90%)p 7.40( 88.10%) -0.0015 -0.0129 0.3447 0.2465 -0.2416 -0.8729 226. (0.00013) RY*( 4) H 10 s( 12.33%)p 7.11( 87.67%) -0.0005 0.0149 0.3508 -0.9280 -0.0658 -0.1055 227. (0.00003) RY*( 5) H 10 s( 6.04%)p15.57( 93.96%) 228. (0.00130) RY*( 1) H 11 s( 87.15%)p 0.15( 12.85%) 0.0070 0.9298 0.0835 -0.0635 -0.0640 0.3470 229. (0.00072) RY*( 2) H 11 s( 63.39%)p 0.58( 36.61%) 0.0010 -0.2130 0.7672 0.3950 -0.1630 0.4284 230. (0.00022) RY*( 3) H 11 s( 13.09%)p 6.64( 86.91%) -0.0008 0.2279 0.2809 0.3855 0.7011 -0.4784 231. (0.00015) RY*( 4) H 11 s( 30.21%)p 2.31( 69.79%) -0.0005 -0.0149 0.5495 -0.8012 0.0712 -0.2257 232. (0.00002) RY*( 5) H 11 s( 6.20%)p15.14( 93.80%) 233. (0.00333) RY*( 1) H 12 s( 99.86%)p 0.00( 0.14%) 0.0041 0.9993 -0.0010 -0.0114 0.0073 0.0343 234. (0.00025) RY*( 2) H 12 s( 1.94%)p50.43( 98.06%) 0.0011 0.0338 0.1353 -0.0265 0.0000 -0.9899 235. (0.00019) RY*( 3) H 12 s( 86.85%)p 0.15( 13.15%) 0.0044 -0.0078 0.9319 -0.1890 0.2799 0.1322 236. (0.00005) RY*( 4) H 12 s( 8.50%)p10.76( 91.50%) 237. (0.00004) RY*( 5) H 12 s( 2.87%)p33.89( 97.13%) 238. (0.00068) RY*( 1) H 13 s( 98.30%)p 0.02( 1.70%) -0.0020 0.9915 0.0051 -0.1253 0.0358 -0.0009 239. (0.00026) RY*( 2) H 13 s( 2.59%)p37.60( 97.41%) 0.0003 -0.0016 0.1610 0.0047 0.0124 -0.9869 240. (0.00023) RY*( 3) H 13 s( 94.77%)p 0.06( 5.23%) 0.0018 -0.0144 0.9734 -0.0302 0.1600 0.1606 241. (0.00007) RY*( 4) H 13 s( 2.60%)p37.40( 97.40%) 242. (0.00005) RY*( 5) H 13 s( 1.78%)p55.24( 98.22%) 243. (0.00143) RY*( 1) F 14 s( 9.99%)p 8.64( 86.34%)d 0.37( 3.67%) 0.0000 0.0002 0.3156 -0.0178 -0.0035 -0.0030 0.9194 -0.0118 -0.0381 -0.0049 -0.0878 -0.0109 -0.0857 -0.0001 0.0347 -0.0064 0.0047 0.0798 0.0500 -0.0072 -0.0028 0.0112 -0.0025 0.1639 0.0026 -0.0234 -0.0147 244. (0.00073) RY*( 2) F 14 s( 21.80%)p 3.38( 73.78%)d 0.20( 4.43%) -0.0000 0.0013 0.4668 -0.0074 -0.0023 -0.0066 -0.1006 -0.0031 -0.0186 -0.0003 0.0754 0.1234 -0.0242 0.0084 -0.8384 0.0518 0.0107 -0.1052 0.0023 0.1200 -0.0482 0.0771 -0.0435 -0.0679 -0.0105 0.0613 -0.0137 245. (0.00067) RY*( 3) F 14 s( 53.45%)p 0.72( 38.49%)d 0.15( 8.06%) -0.0000 0.0027 0.7303 0.0340 -0.0024 -0.0126 -0.2120 0.0015 -0.0181 -0.0023 0.1527 0.2122 -0.0238 -0.0040 0.5130 -0.0844 -0.0136 -0.2196 0.0099 -0.0149 0.0207 -0.0206 0.0249 -0.1255 -0.0160 0.1180 -0.0258 246. (0.00046) RY*( 4) F 14 s( 29.88%)p 2.07( 61.88%)d 0.28( 8.24%) -0.0000 -0.0011 0.2465 0.4878 0.0101 -0.0042 -0.1648 0.0649 0.0837 -0.0022 -0.7157 -0.2598 0.0223 0.0017 0.0076 0.0113 -0.0067 0.1475 -0.0722 -0.0071 0.0017 0.0179 0.0039 0.0623 0.0440 -0.2072 0.0791 247. (0.00016) RY*( 5) F 14 s( 4.99%)p12.97( 64.75%)d 6.06( 30.26%) -0.0000 -0.0116 0.1941 0.1093 -0.0124 0.0100 -0.0149 0.0789 0.1342 0.0216 0.5231 -0.5839 0.0240 -0.0023 0.0017 0.0848 0.0113 0.4510 -0.0545 -0.0545 0.0129 -0.0598 0.0103 -0.2142 0.0459 -0.2032 0.0118 248. (0.00013) RY*( 6) F 14 s( 0.03%)p99.99( 6.04%)d99.99( 93.93%) 0.0000 0.0001 0.0177 0.0035 0.0003 0.0002 -0.0100 0.0105 0.0028 -0.0022 -0.0348 -0.0228 -0.0021 -0.0210 -0.0800 -0.2212 -0.0518 0.0407 -0.0104 0.1432 -0.0364 -0.9362 0.1013 0.0867 -0.0040 0.1455 -0.0133 249. (0.00010) RY*( 7) F 14 s( 0.58%)p71.86( 41.39%)d99.99( 58.03%) -0.0000 0.0004 -0.0342 0.0677 0.0016 -0.0063 0.0439 0.0323 0.0153 0.0003 0.0095 -0.1841 -0.0768 -0.0072 -0.1225 -0.5844 -0.1192 -0.2403 0.0408 -0.6546 0.0302 0.0183 -0.2586 -0.1252 0.0484 0.0744 0.0261 250. (0.00007) RY*( 8) F 14 s( 49.64%)p 0.41( 20.50%)d 0.60( 29.86%) 251. (0.00008) RY*( 9) F 14 s( 4.24%)p 9.89( 41.98%)d12.67( 53.77%) 252. (0.00001) RY*(10) F 14 s( 0.24%)p99.99( 69.59%)d99.99( 30.18%) 253. (0.00001) RY*(11) F 14 s( 0.33%)p99.99( 49.20%)d99.99( 50.47%) 254. (0.00001) RY*(12) F 14 s( 13.87%)p 1.11( 15.34%)d 5.10( 70.78%) 255. (0.00001) RY*(13) F 14 s( 0.46%)p90.39( 41.45%)d99.99( 58.09%) 256. (0.00000) RY*(14) F 14 s( 1.34%)p 1.36( 1.82%)d72.47( 96.85%) 257. (0.00000) RY*(15) F 14 s( 0.07%)p99.99( 91.03%)d99.99( 8.90%) 258. (0.00000) RY*(16) F 14 s( 0.01%)p 1.00( 0.36%)d99.99( 99.64%) 259. (0.00000) RY*(17) F 14 s( 3.83%)p24.07( 92.14%)d 1.05( 4.03%) 260. (0.00000) RY*(18) F 14 s( 0.09%)p35.38( 3.06%)d99.99( 96.85%) 261. (0.00000) RY*(19) F 14 s( 0.00%)p 1.00( 98.73%)d 0.01( 1.27%) 262. (0.00000) RY*(20) F 14 s( 4.83%)p 0.31( 1.52%)d19.38( 93.65%) 263. (0.00000) RY*(21) F 14 s( 99.96%)p 0.00( 0.04%)d 0.00( 0.01%) 264. (0.00000) RY*(22) F 14 s( 0.38%)p 2.24( 0.85%)d99.99( 98.77%) 265. (0.00137) RY*( 1) F 15 s( 3.75%)p24.71( 92.73%)d 0.94( 3.52%) 0.0000 -0.0001 0.0893 0.1719 0.0039 -0.0003 -0.9261 0.0506 0.0411 -0.0026 -0.1437 0.0391 -0.0519 -0.0017 0.1908 0.0201 -0.0602 0.0310 0.0306 0.0061 0.0573 0.0917 -0.0201 -0.1253 -0.0126 0.0725 -0.0073 266. (0.00090) RY*( 2) F 15 s( 31.35%)p 2.10( 65.73%)d 0.09( 2.92%) -0.0000 -0.0005 0.3900 0.4017 0.0023 -0.0061 0.3061 0.0287 0.0608 0.0011 -0.1348 0.0100 -0.0444 -0.0029 0.7334 0.0177 -0.0247 -0.0317 -0.0143 -0.0790 0.0145 0.1101 -0.0649 0.0085 0.0199 0.0318 -0.0609 267. (0.00083) RY*( 3) F 15 s( 41.28%)p 1.33( 54.87%)d 0.09( 3.86%) 0.0000 0.0018 0.6034 -0.2206 -0.0071 -0.0039 0.0342 0.0025 -0.0640 0.0006 -0.6591 -0.0848 0.0191 -0.0003 -0.2814 -0.1435 0.0402 0.0196 -0.0158 0.1268 -0.0257 -0.1184 0.0738 -0.0127 -0.0268 -0.0287 0.0082 268. (0.00034) RY*( 4) F 15 s( 41.31%)p 1.15( 47.61%)d 0.27( 11.08%) -0.0000 0.0000 0.6164 0.1820 0.0014 -0.0082 -0.0334 0.0065 0.0240 -0.0069 0.6030 0.1222 0.0645 0.0064 -0.3023 -0.0003 -0.0091 0.1274 0.0262 0.0270 -0.0238 0.1288 -0.0586 -0.1699 0.0651 -0.1728 0.0980 269. (0.00026) RY*( 5) F 15 s( 6.69%)p 5.86( 39.16%)d 8.10( 54.15%) -0.0000 -0.0087 0.0202 0.2576 -0.0038 0.0200 -0.0174 0.0215 0.0507 -0.0088 -0.2031 0.2681 0.0173 -0.0065 -0.2798 0.4408 0.0415 -0.3825 0.0521 -0.3847 0.0373 0.1905 -0.0379 0.3820 -0.0422 -0.2395 0.0159 270. (0.00012) RY*( 6) F 15 s( 1.59%)p17.54( 27.93%)d44.26( 70.48%) -0.0000 -0.0006 0.1212 0.0351 0.0039 -0.0019 -0.0297 -0.0959 -0.0453 0.0155 0.1073 0.4311 0.1610 -0.0111 -0.0381 -0.1839 -0.0909 -0.0113 0.0518 0.0472 -0.0090 -0.1929 -0.0066 0.4615 -0.0474 0.6687 -0.0028 271. (0.00008) RY*( 7) F 15 s( 0.02%)p99.99( 27.00%)d99.99( 72.98%) 272. (0.00004) RY*( 8) F 15 s( 4.44%)p12.30( 54.63%)d 9.21( 40.93%) 273. (0.00002) RY*( 9) F 15 s( 3.89%)p 6.86( 26.64%)d17.88( 69.47%) 274. (0.00002) RY*(10) F 15 s( 6.30%)p 1.85( 11.63%)d13.02( 82.07%) 275. (0.00002) RY*(11) F 15 s( 32.60%)p 0.87( 28.46%)d 1.19( 38.94%) 276. (0.00002) RY*(12) F 15 s( 13.27%)p 4.14( 55.01%)d 2.39( 31.72%) 277. (0.00001) RY*(13) F 15 s( 8.20%)p 7.97( 65.31%)d 3.23( 26.49%) 278. (0.00000) RY*(14) F 15 s( 0.43%)p 2.05( 0.88%)d99.99( 98.69%) 279. (0.00000) RY*(15) F 15 s( 99.89%)p 0.00( 0.08%)d 0.00( 0.03%) 280. (0.00000) RY*(16) F 15 s( 0.34%)p 3.44( 1.17%)d99.99( 98.49%) 281. (0.00000) RY*(17) F 15 s( 0.45%)p99.99( 95.63%)d 8.80( 3.92%) 282. (0.00000) RY*(18) F 15 s( 0.49%)p 5.67( 2.79%)d99.99( 96.71%) 283. (0.00000) RY*(19) F 15 s( 0.98%)p97.71( 95.87%)d 3.21( 3.15%) 284. (0.00000) RY*(20) F 15 s( 0.65%)p 5.03( 3.27%)d99.99( 96.08%) 285. (0.00000) RY*(21) F 15 s( 0.59%)p99.99( 97.67%)d 2.95( 1.74%) 286. (0.00000) RY*(22) F 15 s( 1.51%)p 4.08( 6.18%)d61.06( 92.31%) 287. (0.00134) RY*( 1) F 16 s( 8.03%)p11.03( 88.54%)d 0.43( 3.43%) -0.0000 -0.0004 0.2612 0.1097 0.0049 0.0006 -0.8846 0.0639 0.0467 -0.0012 0.0321 0.0359 -0.0400 0.0004 -0.2919 -0.0524 0.0683 0.0352 0.0195 -0.0230 -0.0575 -0.0770 0.0234 -0.1066 -0.0081 0.1034 -0.0173 288. (0.00089) RY*( 2) F 16 s( 14.27%)p 5.51( 78.61%)d 0.50( 7.12%) -0.0000 -0.0024 0.3776 -0.0041 0.0047 -0.0007 0.3896 -0.0012 0.0787 0.0003 0.3240 0.0487 -0.0193 0.0009 -0.7136 -0.0917 0.0521 -0.0462 -0.0009 0.1585 -0.0122 -0.1366 0.0834 0.0506 0.0242 0.0923 -0.0811 289. (0.00056) RY*( 3) F 16 s( 0.16%)p99.99( 97.36%)d15.66( 2.49%) 0.0000 0.0003 0.0337 0.0212 -0.0013 -0.0009 0.0958 0.0257 0.0171 0.0047 -0.9104 -0.0905 -0.0784 0.0053 -0.3464 0.0146 -0.0055 -0.0365 -0.0330 -0.0171 -0.0098 0.0650 -0.0519 0.0288 -0.0269 0.0902 -0.0737 290. (0.00031) RY*( 4) F 16 s( 19.66%)p 1.02( 20.06%)d 3.07( 60.28%) -0.0000 0.0078 -0.1229 0.4259 -0.0012 -0.0227 0.1212 -0.0887 -0.0444 0.0061 0.1075 -0.0709 0.0172 -0.0080 -0.1925 0.3478 0.0234 0.3266 -0.0446 -0.5230 0.0701 0.1753 -0.0241 -0.4046 0.0534 0.1321 0.0210 291. (0.00014) RY*( 5) F 16 s( 1.47%)p23.71( 34.88%)d43.28( 63.65%) 0.0000 -0.0014 -0.0035 0.1212 0.0004 0.0003 -0.0264 -0.1523 -0.0617 0.0170 0.0184 0.5309 0.1875 0.0073 0.0145 0.0401 0.0394 -0.0381 0.0328 -0.0057 -0.0099 0.4567 -0.0317 0.4320 -0.0600 0.4838 0.0057 292. (0.00011) RY*( 6) F 16 s( 37.38%)p 1.12( 41.79%)d 0.56( 20.83%) -0.0000 -0.0072 0.2977 0.5338 -0.0136 -0.0015 0.1217 -0.2712 0.0453 -0.0120 -0.1683 0.3029 0.0076 0.0100 0.2793 -0.3567 0.0439 0.1337 0.0070 0.0331 -0.0080 -0.4022 0.0694 -0.0937 0.0063 -0.0379 0.1113 293. (0.00006) RY*( 7) F 16 s( 0.43%)p53.86( 23.11%)d99.99( 76.46%) 294. (0.00002) RY*( 8) F 16 s( 0.50%)p99.99( 83.24%)d32.44( 16.25%) 295. (0.00003) RY*( 9) F 16 s( 10.03%)p 1.42( 14.27%)d 7.55( 75.70%) 296. (0.00002) RY*(10) F 16 s( 34.26%)p 1.53( 52.58%)d 0.38( 13.16%) 297. (0.00001) RY*(11) F 16 s( 14.02%)p 1.24( 17.33%)d 4.90( 68.65%) 298. (0.00001) RY*(12) F 16 s( 25.47%)p 0.28( 7.12%)d 2.65( 67.42%) 299. (0.00000) RY*(13) F 16 s( 1.48%)p64.93( 96.23%)d 1.54( 2.28%) 300. (0.00000) RY*(14) F 16 s( 1.05%)p 1.51( 1.59%)d92.36( 97.36%) 301. (0.00000) RY*(15) F 16 s( 99.91%)p 0.00( 0.03%)d 0.00( 0.06%) 302. (0.00000) RY*(16) F 16 s( 0.48%)p 2.94( 1.40%)d99.99( 98.12%) 303. (0.00000) RY*(17) F 16 s( 1.41%)p68.33( 96.64%)d 1.37( 1.94%) 304. (0.00000) RY*(18) F 16 s( 1.64%)p 4.05( 6.64%)d55.95( 91.72%) 305. (0.00001) RY*(19) F 16 s( 23.78%)p 1.44( 34.27%)d 1.76( 41.95%) 306. (0.00000) RY*(20) F 16 s( 0.27%)p11.27( 3.06%)d99.99( 96.67%) 307. (0.00000) RY*(21) F 16 s( 1.59%)p59.31( 94.43%)d 2.50( 3.98%) 308. (0.00000) RY*(22) F 16 s( 2.73%)p 2.59( 7.08%)d33.00( 90.19%) 309. (0.05090) BD*( 1) C 1 - C 2 ( 48.95%) 0.6996* C 1 s( 39.47%)p 1.53( 60.49%)d 0.00( 0.04%) 0.0002 0.6281 0.0145 0.0004 0.0033 -0.7774 0.0125 0.0034 -0.0086 0.0089 0.0005 0.0002 0.0017 -0.0167 -0.0004 -0.0002 -0.0026 -0.0002 0.0005 -0.0001 -0.0013 0.0013 0.0017 0.0132 -0.0104 -0.0077 0.0056 ( 51.05%) -0.7145* C 2 s( 27.38%)p 2.65( 72.51%)d 0.00( 0.11%) -0.0002 0.5232 0.0042 0.0027 -0.0001 0.8513 0.0111 0.0023 -0.0035 -0.0014 0.0038 0.0019 -0.0000 0.0149 -0.0007 -0.0007 -0.0000 -0.0003 0.0004 0.0019 0.0004 0.0001 -0.0002 0.0199 0.0163 -0.0212 -0.0045 310. (0.09134) BD*( 1) C 1 - F 14 ( 73.44%) 0.8570* C 1 s( 20.25%)p 3.92( 79.43%)d 0.02( 0.32%) -0.0001 0.4499 -0.0112 -0.0011 -0.0035 0.3739 0.0218 -0.0016 0.0001 0.8059 0.0177 -0.0087 -0.0091 -0.0642 -0.0019 0.0011 0.0021 0.0338 -0.0133 -0.0026 0.0013 -0.0073 0.0005 -0.0300 0.0083 -0.0278 0.0097 ( 26.56%) -0.5154* F 14 s( 27.60%)p 2.62( 72.27%)d 0.00( 0.13%) 0.0000 0.5253 -0.0064 0.0057 -0.0002 -0.3610 -0.0003 0.0015 0.0021 -0.7672 0.0140 -0.0017 0.0029 0.0605 -0.0011 -0.0003 -0.0004 0.0229 0.0021 -0.0016 -0.0003 -0.0038 -0.0004 -0.0205 -0.0018 -0.0171 -0.0017 311. (0.11001) BD*( 1) C 1 - F 15 ( 73.28%) 0.8560* C 1 s( 20.14%)p 3.95( 79.51%)d 0.02( 0.35%) -0.0000 0.4487 -0.0089 -0.0000 -0.0020 0.3712 0.0217 0.0011 -0.0007 -0.4739 -0.0104 0.0040 0.0017 -0.6570 -0.0228 0.0080 0.0038 -0.0194 0.0086 -0.0324 0.0081 0.0374 -0.0132 -0.0036 0.0016 0.0173 -0.0030 ( 26.72%) -0.5169* F 15 s( 26.82%)p 2.72( 73.06%)d 0.00( 0.13%) 0.0000 0.5178 -0.0053 0.0071 -0.0002 -0.3596 0.0011 -0.0001 0.0016 0.4562 -0.0082 0.0021 -0.0015 0.6269 -0.0106 0.0016 -0.0025 -0.0134 -0.0012 -0.0182 -0.0018 0.0244 0.0024 -0.0044 -0.0003 0.0111 0.0012 312. (0.11607) BD*( 1) C 1 - F 16 ( 73.31%) 0.8562* C 1 s( 20.04%)p 3.97( 79.62%)d 0.02( 0.34%) -0.0000 0.4476 -0.0082 -0.0008 -0.0023 0.3415 0.0200 0.0020 -0.0030 -0.3476 -0.0070 0.0026 0.0039 0.7467 0.0260 -0.0086 -0.0044 -0.0121 0.0067 0.0342 -0.0084 -0.0307 0.0117 0.0008 -0.0006 0.0286 -0.0096 ( 26.69%) -0.5167* F 16 s( 26.53%)p 2.76( 73.34%)d 0.00( 0.13%) 0.0000 0.5150 0.0079 -0.0021 -0.0002 -0.3333 0.0005 0.0003 0.0016 0.3355 -0.0058 0.0015 -0.0012 -0.7138 0.0116 -0.0030 0.0026 -0.0091 -0.0008 0.0195 0.0018 -0.0208 -0.0019 -0.0010 0.0000 0.0202 0.0019 313. (0.02506) BD*( 1) C 2 - C 3 ( 48.83%) 0.6988* C 2 s( 36.13%)p 1.77( 63.79%)d 0.00( 0.08%) 0.0001 -0.6011 0.0063 0.0014 -0.0000 0.3683 0.0081 -0.0001 0.0029 -0.7082 0.0231 0.0050 -0.0013 -0.0002 -0.0004 -0.0001 0.0000 0.0014 0.0142 -0.0003 0.0001 -0.0009 0.0001 0.0037 0.0092 0.0217 0.0051 ( 51.17%) -0.7153* C 3 s( 35.34%)p 1.83( 64.55%)d 0.00( 0.11%) -0.0001 -0.5945 0.0082 0.0017 -0.0007 -0.4438 0.0268 0.0016 0.0007 0.6691 0.0035 -0.0113 0.0029 -0.0062 -0.0002 0.0002 0.0002 0.0113 0.0106 -0.0004 0.0002 0.0001 0.0001 0.0120 0.0038 0.0255 -0.0032 314. (0.44840) BD*( 2) C 2 - C 3 ( 45.67%) 0.6758* C 2 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.05%) 0.0000 0.0055 0.0007 0.0020 0.0002 0.0141 0.0029 0.0016 -0.0001 0.0029 -0.0010 -0.0015 -0.0000 -0.9994 -0.0123 -0.0133 -0.0009 0.0004 -0.0002 -0.0168 0.0088 -0.0108 -0.0076 0.0011 -0.0001 -0.0000 -0.0003 ( 54.33%) -0.7371* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0003 0.0002 0.0018 0.0004 0.0076 -0.0017 -0.0005 -0.0011 -0.0039 -0.0013 -0.0005 0.0004 -0.9997 -0.0130 -0.0033 -0.0024 0.0003 -0.0004 -0.0087 0.0008 0.0120 0.0090 -0.0000 0.0003 -0.0001 -0.0002 315. (0.04339) BD*( 1) C 2 - C 7 ( 47.16%) 0.6867* C 2 s( 36.34%)p 1.75( 63.59%)d 0.00( 0.07%) 0.0001 -0.6028 0.0029 0.0002 0.0000 0.3719 0.0099 0.0025 0.0015 0.7051 -0.0171 -0.0063 0.0011 0.0040 -0.0003 0.0000 0.0000 -0.0016 -0.0131 -0.0004 0.0001 0.0006 -0.0002 0.0025 0.0072 0.0213 0.0047 ( 52.84%) -0.7269* C 7 s( 34.42%)p 1.90( 65.47%)d 0.00( 0.11%) -0.0002 -0.5866 0.0043 0.0026 -0.0010 -0.4184 0.0301 0.0021 0.0012 -0.6918 0.0021 0.0062 -0.0051 -0.0057 -0.0003 0.0000 0.0000 -0.0133 -0.0110 -0.0004 0.0001 -0.0007 0.0001 0.0135 0.0021 0.0251 -0.0037 316. (0.01504) BD*( 1) C 3 - C 4 ( 49.75%) 0.7053* C 3 s( 36.42%)p 1.74( 63.47%)d 0.00( 0.11%) 0.0000 -0.6033 0.0152 0.0004 -0.0006 0.7954 -0.0178 -0.0075 0.0013 -0.0088 0.0387 -0.0091 0.0016 0.0058 -0.0004 0.0000 -0.0001 -0.0081 0.0017 -0.0002 -0.0002 0.0001 -0.0001 -0.0159 -0.0109 0.0250 -0.0029 ( 50.25%) -0.7089* C 4 s( 36.01%)p 1.77( 63.88%)d 0.00( 0.11%) 0.0000 -0.5998 0.0178 -0.0003 -0.0002 -0.7962 0.0227 0.0077 -0.0026 -0.0522 0.0373 -0.0109 0.0024 -0.0055 0.0001 0.0007 0.0000 0.0043 -0.0020 -0.0010 0.0002 0.0005 -0.0003 -0.0179 -0.0106 0.0243 -0.0020 317. (0.01409) BD*( 1) C 3 - H 13 ( 40.21%) 0.6341* C 3 s( 28.08%)p 2.56( 71.87%)d 0.00( 0.05%) 0.0004 -0.5296 -0.0178 -0.0015 0.0014 -0.4097 -0.0035 0.0028 0.0028 -0.7422 -0.0034 0.0016 0.0013 -0.0004 -0.0003 0.0001 0.0000 -0.0118 -0.0094 -0.0002 0.0001 -0.0000 0.0001 0.0061 0.0065 0.0119 0.0015 ( 59.79%) -0.7732* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0007 0.0103 0.0179 -0.0002 318. (0.04580) BD*( 1) C 4 - C 5 ( 49.60%) 0.7042* C 4 s( 36.37%)p 1.75( 63.54%)d 0.00( 0.09%) -0.0000 -0.6031 0.0055 -0.0015 -0.0002 0.4093 -0.0330 0.0027 -0.0014 0.6829 -0.0009 -0.0144 0.0036 -0.0125 -0.0001 0.0007 -0.0003 -0.0120 -0.0088 0.0009 -0.0001 0.0012 -0.0002 0.0128 0.0048 0.0222 -0.0008 ( 50.40%) -0.7100* C 5 s( 35.52%)p 1.81( 64.40%)d 0.00( 0.08%) 0.0000 -0.5957 -0.0149 0.0041 -0.0013 -0.3596 -0.0190 0.0077 -0.0025 -0.7171 0.0051 0.0041 -0.0010 0.0057 -0.0010 0.0002 0.0003 -0.0177 0.0023 0.0006 -0.0000 -0.0000 -0.0007 0.0156 -0.0030 0.0145 0.0047 319. (0.39761) BD*( 2) C 4 - C 5 ( 44.72%) 0.6688* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0001 0.0026 -0.0028 -0.0010 0.0002 0.0061 0.0028 0.0006 0.0000 -0.0194 -0.0001 0.0000 -0.0003 -0.9989 -0.0298 -0.0246 -0.0020 0.0000 -0.0000 -0.0023 0.0012 0.0141 0.0050 0.0007 -0.0007 -0.0025 0.0008 ( 55.28%) -0.7435* C 5 s( 0.01%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0027 -0.0095 -0.0011 -0.0002 0.0012 0.0068 -0.0028 0.0004 -0.0064 -0.0057 -0.0006 -0.0006 -0.9996 -0.0101 -0.0156 0.0003 0.0002 -0.0001 -0.0128 0.0009 -0.0100 0.0053 -0.0011 -0.0016 -0.0009 -0.0014 320. (0.01952) BD*( 1) C 4 - H 12 ( 41.04%) 0.6406* C 4 s( 27.48%)p 2.64( 72.45%)d 0.00( 0.06%) 0.0004 -0.5239 -0.0180 0.0021 0.0004 0.4420 0.0038 -0.0075 -0.0018 -0.7271 0.0002 0.0114 0.0039 0.0156 -0.0025 -0.0012 -0.0002 0.0154 0.0082 0.0007 -0.0008 0.0000 0.0006 0.0083 0.0048 0.0154 -0.0009 ( 58.96%) -0.7678* H 12 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0040 -0.0010 -0.0080 0.0142 -0.0009 321. (0.01966) BD*( 1) C 5 - C 6 ( 44.76%) 0.6690* C 5 s( 38.29%)p 1.61( 61.62%)d 0.00( 0.09%) 0.0001 0.6186 -0.0070 0.0148 -0.0016 0.3616 0.0292 -0.0037 0.0021 -0.6960 0.0102 0.0096 0.0001 0.0035 -0.0004 0.0008 -0.0003 -0.0143 0.0024 0.0003 0.0003 -0.0000 -0.0007 -0.0111 0.0031 -0.0190 -0.0127 ( 55.24%) -0.7433* C 6 s( 32.01%)p 2.11( 67.65%)d 0.01( 0.33%) -0.0001 0.5619 -0.0662 -0.0001 -0.0000 -0.4067 0.0496 0.0049 -0.0000 0.7129 -0.0184 -0.0091 0.0005 -0.0034 0.0001 -0.0005 0.0001 -0.0126 -0.0116 -0.0002 0.0002 -0.0001 -0.0001 -0.0339 -0.0080 -0.0426 0.0002 322. (0.04146) BD*( 1) C 5 - N 9 ( 60.93%) 0.7806* C 5 s( 25.98%)p 2.85( 73.93%)d 0.00( 0.09%) -0.0002 0.5092 -0.0114 -0.0198 0.0003 -0.8591 0.0322 0.0078 0.0000 0.0074 0.0013 -0.0023 -0.0010 -0.0021 0.0054 -0.0006 0.0022 -0.0044 -0.0012 -0.0012 -0.0044 0.0008 0.0010 0.0210 -0.0119 -0.0168 -0.0023 ( 39.07%) -0.6250* N 9 s( 36.69%)p 1.72( 63.12%)d 0.01( 0.19%) 0.0001 0.6055 -0.0164 -0.0007 0.0002 0.7933 -0.0168 -0.0110 0.0022 0.0356 -0.0053 -0.0032 0.0011 -0.0114 0.0026 -0.0044 -0.0021 -0.0007 0.0001 0.0138 -0.0005 0.0046 -0.0008 0.0304 0.0028 -0.0277 0.0001 323. (0.00919) BD*( 1) C 6 - C 7 ( 54.33%) 0.7371* C 6 s( 35.83%)p 1.78( 63.87%)d 0.01( 0.29%) -0.0003 0.5897 -0.1031 0.0003 -0.0002 0.7966 -0.0479 -0.0072 0.0004 -0.0160 0.0349 -0.0057 0.0006 -0.0180 0.0003 -0.0008 -0.0001 0.0261 0.0020 -0.0009 -0.0005 -0.0003 -0.0001 0.0275 0.0139 -0.0360 -0.0014 ( 45.67%) -0.6758* C 7 s( 39.67%)p 1.52( 60.21%)d 0.00( 0.12%) 0.0001 0.6295 -0.0193 -0.0013 -0.0001 -0.7711 0.0073 0.0079 -0.0019 -0.0677 0.0513 -0.0055 0.0047 -0.0087 -0.0006 -0.0004 0.0002 -0.0056 0.0047 -0.0007 0.0003 0.0001 -0.0001 0.0200 0.0064 -0.0268 0.0057 324. (0.19522) BD*( 2) C 6 - C 7 ( 58.35%) 0.7638* C 6 s( 0.01%)p99.99( 99.66%)d22.15( 0.32%) -0.0004 0.0116 0.0033 -0.0009 -0.0001 0.0144 -0.0019 -0.0008 0.0002 0.0043 0.0007 0.0014 0.0001 0.9979 -0.0219 0.0122 -0.0021 0.0009 -0.0001 0.0250 0.0096 0.0501 -0.0003 0.0003 -0.0000 -0.0006 -0.0001 ( 41.65%) -0.6454* C 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0037 0.0006 -0.0009 0.0001 -0.0077 -0.0001 0.0003 0.0003 -0.0066 -0.0001 0.0011 -0.0003 0.9995 0.0202 0.0154 -0.0011 0.0004 -0.0003 -0.0102 -0.0041 0.0134 -0.0026 0.0000 0.0002 0.0005 -0.0001 325. (0.02899) BD*( 1) C 7 - H 8 ( 40.92%) 0.6397* C 7 s( 25.75%)p 2.88( 74.20%)d 0.00( 0.05%) 0.0004 -0.5068 -0.0249 -0.0029 0.0008 -0.4768 -0.0250 0.0003 0.0027 0.7169 -0.0017 0.0035 -0.0003 0.0030 -0.0006 0.0000 -0.0001 0.0140 0.0119 -0.0004 0.0003 0.0002 -0.0002 0.0026 0.0053 0.0122 0.0008 ( 59.08%) -0.7686* H 8 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0043 -0.0003 0.0105 -0.0175 -0.0002 326. (0.01618) BD*( 1) N 9 - H 10 ( 30.90%) 0.5558* N 9 s( 24.33%)p 3.10( 75.43%)d 0.01( 0.24%) -0.0002 0.4931 -0.0123 0.0022 -0.0006 -0.3373 0.0249 -0.0022 0.0008 -0.7757 0.0242 0.0084 0.0001 0.1936 0.0034 -0.0030 -0.0016 0.0074 0.0049 -0.0137 0.0010 -0.0332 0.0003 -0.0282 -0.0028 -0.0137 -0.0005 ( 69.10%) -0.8313* H 10 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0128 0.0011 -0.0004 0.0166 -0.0062 327. (0.01210) BD*( 1) N 9 - H 11 ( 32.75%) 0.5723* N 9 s( 23.22%)p 3.30( 76.55%)d 0.01( 0.24%) 0.0003 -0.4816 -0.0149 -0.0024 0.0002 0.3853 -0.0301 0.0019 0.0005 -0.5988 0.0223 0.0016 -0.0002 -0.5068 0.0017 -0.0131 0.0012 0.0056 0.0051 0.0178 0.0020 -0.0404 -0.0012 0.0113 0.0015 -0.0157 0.0000 ( 67.25%) -0.8201* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0027 -0.0019 -0.0039 0.0110 0.0148 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1) C 1 - F 14 94.1 65.4 94.0 63.9 1.5 -- -- -- 3. BD ( 1) C 1 - F 15 137.3 307.6 137.2 309.4 1.2 -- -- -- 4. BD ( 1) C 1 - F 16 33.3 314.2 33.4 316.0 1.0 -- -- -- 5. BD ( 1) C 2 - C 3 90.2 120.4 90.0 119.1 1.3 89.6 302.0 1.6 6. BD ( 2) C 2 - C 3 90.2 120.4 179.0 1.3 90.3 179.6 309.3 89.8 10. BD ( 1) C 4 - C 5 89.3 241.7 89.1 240.6 1.0 -- -- -- 11. BD ( 2) C 4 - C 5 89.3 241.7 1.2 115.9 90.0 0.8 112.7 90.2 13. BD ( 1) C 5 - C 6 90.1 297.7 89.7 299.9 2.3 -- -- -- 14. BD ( 1) C 5 - N 9 90.7 180.0 89.7 179.6 1.1 91.1 2.1 2.8 15. BD ( 1) C 6 - C 7 90.4 4.1 91.4 1.1 3.2 90.7 181.3 3.0 16. BD ( 2) C 6 - C 7 90.4 4.1 0.8 28.7 89.6 0.5 219.4 89.2 17. BD ( 1) C 7 - H 8 90.3 303.3 90.2 304.8 1.5 -- -- -- 18. BD ( 1) N 9 - H 10 76.0 251.3 76.6 247.1 4.2 -- -- -- 19. BD ( 1) N 9 - H 11 53.4 120.9 52.6 121.9 1.1 -- -- -- 31. LP ( 1) C 6 -- -- 89.4 236.9 -- -- -- -- 32. LP ( 1) N 9 -- -- 156.8 151.3 -- -- -- -- 33. LP ( 1) F 14 -- -- 94.0 61.6 -- -- -- -- 34. LP ( 2) F 14 -- -- 94.5 154.1 -- -- -- -- 35. LP ( 3) F 14 -- -- 6.1 112.2 -- -- -- -- 36. LP ( 1) F 15 -- -- 139.0 306.9 -- -- -- -- 37. LP ( 2) F 15 -- -- 66.8 9.9 -- -- -- -- 38. LP ( 3) F 15 -- -- 56.9 263.6 -- -- -- -- 39. LP ( 1) F 16 -- -- 30.8 311.2 -- -- -- -- 40. LP ( 2) F 16 -- -- 111.5 6.3 -- -- -- -- 41. LP ( 3) F 16 -- -- 113.5 266.4 -- -- -- -- 311. BD*( 1) C 1 - F 15 137.3 307.6 137.2 309.4 1.2 -- -- -- 312. BD*( 1) C 1 - F 16 33.3 314.2 33.4 316.0 1.0 -- -- -- 314. BD*( 2) C 2 - C 3 90.2 120.4 179.0 1.3 90.3 179.6 309.3 89.8 319. BD*( 2) C 4 - C 5 89.3 241.7 1.2 115.9 90.0 0.8 112.7 90.2 324. BD*( 2) C 6 - C 7 90.4 4.1 0.8 28.7 89.6 0.5 219.4 89.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 86. RY*( 1) C 3 1.48 1.99 0.048 1. BD ( 1) C 1 - C 2 /174. RY*( 1) C 7 1.07 1.93 0.041 1. BD ( 1) C 1 - C 2 /313. BD*( 1) C 2 - C 3 1.76 1.28 0.042 1. BD ( 1) C 1 - C 2 /315. BD*( 1) C 2 - C 7 1.77 1.25 0.042 1. BD ( 1) C 1 - C 2 /316. BD*( 1) C 3 - C 4 2.00 1.28 0.045 1. BD ( 1) C 1 - C 2 /323. BD*( 1) C 6 - C 7 2.54 1.32 0.052 2. BD ( 1) C 1 - F 14 / 42. RY*( 1) C 1 0.74 2.19 0.036 2. BD ( 1) C 1 - F 14 / 66. RY*( 3) C 2 0.67 2.09 0.033 2. BD ( 1) C 1 - F 14 /311. BD*( 1) C 1 - F 15 1.01 1.21 0.032 2. BD ( 1) C 1 - F 14 /312. BD*( 1) C 1 - F 16 1.07 1.21 0.033 2. BD ( 1) C 1 - F 14 /315. BD*( 1) C 2 - C 7 1.64 1.58 0.046 3. BD ( 1) C 1 - F 15 / 43. RY*( 2) C 1 0.51 2.18 0.030 3. BD ( 1) C 1 - F 15 /310. BD*( 1) C 1 - F 14 1.03 1.20 0.032 3. BD ( 1) C 1 - F 15 /312. BD*( 1) C 1 - F 16 1.24 1.19 0.035 3. BD ( 1) C 1 - F 15 /313. BD*( 1) C 2 - C 3 0.90 1.59 0.034 3. BD ( 1) C 1 - F 15 /314. BD*( 2) C 2 - C 3 0.59 1.04 0.025 4. BD ( 1) C 1 - F 16 / 43. RY*( 2) C 1 0.76 2.18 0.036 4. BD ( 1) C 1 - F 16 /310. BD*( 1) C 1 - F 14 1.09 1.19 0.033 4. BD ( 1) C 1 - F 16 /311. BD*( 1) C 1 - F 15 1.24 1.19 0.035 4. BD ( 1) C 1 - F 16 /313. BD*( 1) C 2 - C 3 0.66 1.58 0.029 4. BD ( 1) C 1 - F 16 /314. BD*( 2) C 2 - C 3 0.77 1.04 0.029 5. BD ( 1) C 2 - C 3 / 42. RY*( 1) C 1 0.78 1.85 0.034 5. BD ( 1) C 2 - C 3 / 50. RY*( 9) C 1 0.71 2.90 0.041 5. BD ( 1) C 2 - C 3 /108. RY*( 1) C 4 1.05 2.04 0.042 5. BD ( 1) C 2 - C 3 /109. RY*( 2) C 4 1.11 1.72 0.039 5. BD ( 1) C 2 - C 3 /111. RY*( 4) C 4 0.80 2.43 0.040 5. BD ( 1) C 2 - C 3 /174. RY*( 1) C 7 1.35 1.93 0.046 5. BD ( 1) C 2 - C 3 /309. BD*( 1) C 1 - C 2 1.42 1.09 0.035 5. BD ( 1) C 2 - C 3 /311. BD*( 1) C 1 - F 15 0.96 0.88 0.026 5. BD ( 1) C 2 - C 3 /312. BD*( 1) C 1 - F 16 0.67 0.87 0.022 5. BD ( 1) C 2 - C 3 /315. BD*( 1) C 2 - C 7 5.22 1.25 0.072 5. BD ( 1) C 2 - C 3 /316. BD*( 1) C 3 - C 4 3.08 1.27 0.056 5. BD ( 1) C 2 - C 3 /317. BD*( 1) C 3 - H 13 1.19 1.12 0.033 5. BD ( 1) C 2 - C 3 /320. BD*( 1) C 4 - H 12 2.71 1.11 0.049 5. BD ( 1) C 2 - C 3 /325. BD*( 1) C 7 - H 8 1.97 1.14 0.042 6. BD ( 2) C 2 - C 3 / 48. RY*( 7) C 1 0.52 2.44 0.034 6. BD ( 2) C 2 - C 3 /110. RY*( 3) C 4 1.19 0.66 0.027 6. BD ( 2) C 2 - C 3 /176. RY*( 3) C 7 1.53 0.88 0.035 6. BD ( 2) C 2 - C 3 /311. BD*( 1) C 1 - F 15 7.00 0.44 0.051 6. BD ( 2) C 2 - C 3 /312. BD*( 1) C 1 - F 16 8.62 0.43 0.057 6. BD ( 2) C 2 - C 3 /314. BD*( 2) C 2 - C 3 0.59 0.28 0.012 6. BD ( 2) C 2 - C 3 /319. BD*( 2) C 4 - C 5 14.29 0.29 0.060 6. BD ( 2) C 2 - C 3 /324. BD*( 2) C 6 - C 7 13.30 0.35 0.062 7. BD ( 1) C 2 - C 7 / 42. RY*( 1) C 1 0.85 1.83 0.035 7. BD ( 1) C 2 - C 7 / 44. RY*( 3) C 1 0.60 1.80 0.030 7. BD ( 1) C 2 - C 7 / 50. RY*( 9) C 1 0.85 2.88 0.044 7. BD ( 1) C 2 - C 7 / 86. RY*( 1) C 3 0.91 1.96 0.038 7. BD ( 1) C 2 - C 7 / 88. RY*( 3) C 3 0.54 1.76 0.028 7. BD ( 1) C 2 - C 7 /152. RY*( 1) C 6 1.19 1.40 0.037 7. BD ( 1) C 2 - C 7 /153. RY*( 2) C 6 2.04 1.76 0.054 7. BD ( 1) C 2 - C 7 /309. BD*( 1) C 1 - C 2 1.58 1.06 0.037 7. BD ( 1) C 2 - C 7 /310. BD*( 1) C 1 - F 14 2.04 0.85 0.038 7. BD ( 1) C 2 - C 7 /313. BD*( 1) C 2 - C 3 5.09 1.24 0.071 7. BD ( 1) C 2 - C 7 /317. BD*( 1) C 3 - H 13 2.99 1.10 0.051 7. BD ( 1) C 2 - C 7 /323. BD*( 1) C 6 - C 7 2.83 1.29 0.054 7. BD ( 1) C 2 - C 7 /325. BD*( 1) C 7 - H 8 0.56 1.12 0.022 8. BD ( 1) C 3 - C 4 / 64. RY*( 1) C 2 1.37 1.80 0.045 8. BD ( 1) C 3 - C 4 / 68. RY*( 5) C 2 0.51 2.36 0.031 8. BD ( 1) C 3 - C 4 /130. RY*( 1) C 5 1.32 1.90 0.045 8. BD ( 1) C 3 - C 4 /132. RY*( 3) C 5 0.78 1.78 0.033 8. BD ( 1) C 3 - C 4 /309. BD*( 1) C 1 - C 2 3.42 1.08 0.055 8. BD ( 1) C 3 - C 4 /313. BD*( 1) C 2 - C 3 3.76 1.26 0.062 8. BD ( 1) C 3 - C 4 /317. BD*( 1) C 3 - H 13 1.12 1.12 0.032 8. BD ( 1) C 3 - C 4 /318. BD*( 1) C 4 - C 5 3.63 1.26 0.061 8. BD ( 1) C 3 - C 4 /320. BD*( 1) C 4 - H 12 1.05 1.10 0.030 8. BD ( 1) C 3 - C 4 /322. BD*( 1) C 5 - N 9 3.68 1.10 0.057 9. BD ( 1) C 3 - H 13 / 64. RY*( 1) C 2 1.62 1.63 0.046 9. BD ( 1) C 3 - H 13 / 70. RY*( 7) C 2 0.79 1.71 0.033 9. BD ( 1) C 3 - H 13 /108. RY*( 1) C 4 1.54 1.87 0.048 9. BD ( 1) C 3 - H 13 /309. BD*( 1) C 1 - C 2 0.55 0.91 0.020 9. BD ( 1) C 3 - H 13 /313. BD*( 1) C 2 - C 3 0.64 1.09 0.024 9. BD ( 1) C 3 - H 13 /315. BD*( 1) C 2 - C 7 4.16 1.07 0.060 9. BD ( 1) C 3 - H 13 /316. BD*( 1) C 3 - C 4 0.77 1.10 0.026 9. BD ( 1) C 3 - H 13 /318. BD*( 1) C 4 - C 5 3.46 1.09 0.055 10. BD ( 1) C 4 - C 5 / 86. RY*( 1) C 3 0.86 1.97 0.037 10. BD ( 1) C 4 - C 5 / 88. RY*( 3) C 3 2.00 1.77 0.053 10. BD ( 1) C 4 - C 5 /152. RY*( 1) C 6 1.06 1.41 0.035 10. BD ( 1) C 4 - C 5 /153. RY*( 2) C 6 0.88 1.77 0.035 10. BD ( 1) C 4 - C 5 /316. BD*( 1) C 3 - C 4 3.24 1.26 0.057 10. BD ( 1) C 4 - C 5 /317. BD*( 1) C 3 - H 13 2.57 1.11 0.048 10. BD ( 1) C 4 - C 5 /320. BD*( 1) C 4 - H 12 1.25 1.10 0.033 10. BD ( 1) C 4 - C 5 /321. BD*( 1) C 5 - C 6 3.75 1.27 0.062 10. BD ( 1) C 4 - C 5 /322. BD*( 1) C 5 - N 9 0.66 1.09 0.024 10. BD ( 1) C 4 - C 5 /326. BD*( 1) N 9 - H 10 1.51 1.11 0.037 11. BD ( 2) C 4 - C 5 / 90. RY*( 5) C 3 0.98 1.85 0.042 11. BD ( 2) C 4 - C 5 /155. RY*( 4) C 6 0.56 0.60 0.018 11. BD ( 2) C 4 - C 5 /202. RY*( 2) N 9 0.73 0.71 0.022 11. BD ( 2) C 4 - C 5 /314. BD*( 2) C 2 - C 3 24.45 0.27 0.075 11. BD ( 2) C 4 - C 5 /324. BD*( 2) C 6 - C 7 12.57 0.33 0.060 11. BD ( 2) C 4 - C 5 /327. BD*( 1) N 9 - H 11 0.85 0.65 0.023 12. BD ( 1) C 4 - H 12 / 86. RY*( 1) C 3 1.13 1.80 0.040 12. BD ( 1) C 4 - H 12 /131. RY*( 2) C 5 1.68 1.55 0.046 12. BD ( 1) C 4 - H 12 /138. RY*( 9) C 5 0.57 4.54 0.046 12. BD ( 1) C 4 - H 12 /313. BD*( 1) C 2 - C 3 3.70 1.09 0.057 12. BD ( 1) C 4 - H 12 /316. BD*( 1) C 3 - C 4 0.63 1.09 0.023 12. BD ( 1) C 4 - H 12 /318. BD*( 1) C 4 - C 5 0.70 1.09 0.025 12. BD ( 1) C 4 - H 12 /321. BD*( 1) C 5 - C 6 4.71 1.11 0.064 12. BD ( 1) C 4 - H 12 /322. BD*( 1) C 5 - N 9 0.52 0.92 0.020 13. BD ( 1) C 5 - C 6 /108. RY*( 1) C 4 0.80 1.99 0.036 13. BD ( 1) C 5 - C 6 /109. RY*( 2) C 4 0.62 1.67 0.029 13. BD ( 1) C 5 - C 6 /174. RY*( 1) C 7 0.52 1.87 0.028 13. BD ( 1) C 5 - C 6 /175. RY*( 2) C 7 2.33 1.66 0.056 13. BD ( 1) C 5 - C 6 /318. BD*( 1) C 4 - C 5 4.58 1.21 0.067 13. BD ( 1) C 5 - C 6 /320. BD*( 1) C 4 - H 12 2.84 1.06 0.049 13. BD ( 1) C 5 - C 6 /322. BD*( 1) C 5 - N 9 0.84 1.05 0.027 13. BD ( 1) C 5 - C 6 /323. BD*( 1) C 6 - C 7 0.95 1.26 0.031 13. BD ( 1) C 5 - C 6 /325. BD*( 1) C 7 - H 8 4.15 1.09 0.060 13. BD ( 1) C 5 - C 6 /327. BD*( 1) N 9 - H 11 1.69 1.05 0.038 14. BD ( 1) C 5 - N 9 /108. RY*( 1) C 4 0.79 2.10 0.036 14. BD ( 1) C 5 - N 9 /152. RY*( 1) C 6 0.51 1.48 0.025 14. BD ( 1) C 5 - N 9 /316. BD*( 1) C 3 - C 4 1.90 1.34 0.045 14. BD ( 1) C 5 - N 9 /318. BD*( 1) C 4 - C 5 0.74 1.33 0.028 14. BD ( 1) C 5 - N 9 /321. BD*( 1) C 5 - C 6 1.30 1.35 0.037 14. BD ( 1) C 5 - N 9 /323. BD*( 1) C 6 - C 7 1.07 1.38 0.034 15. BD ( 1) C 6 - C 7 / 64. RY*( 1) C 2 0.82 1.77 0.034 15. BD ( 1) C 6 - C 7 / 66. RY*( 3) C 2 1.45 1.71 0.045 15. BD ( 1) C 6 - C 7 / 71. RY*( 8) C 2 0.64 2.81 0.038 15. BD ( 1) C 6 - C 7 /130. RY*( 1) C 5 0.60 1.87 0.030 15. BD ( 1) C 6 - C 7 /131. RY*( 2) C 5 1.88 1.69 0.051 15. BD ( 1) C 6 - C 7 /309. BD*( 1) C 1 - C 2 2.85 1.04 0.049 15. BD ( 1) C 6 - C 7 /315. BD*( 1) C 2 - C 7 3.39 1.21 0.057 15. BD ( 1) C 6 - C 7 /321. BD*( 1) C 5 - C 6 0.76 1.24 0.028 15. BD ( 1) C 6 - C 7 /322. BD*( 1) C 5 - N 9 5.58 1.06 0.069 15. BD ( 1) C 6 - C 7 /325. BD*( 1) C 7 - H 8 1.53 1.10 0.037 16. BD ( 2) C 6 - C 7 / 67. RY*( 4) C 2 0.86 0.81 0.026 16. BD ( 2) C 6 - C 7 /314. BD*( 2) C 2 - C 3 26.89 0.23 0.071 16. BD ( 2) C 6 - C 7 /319. BD*( 2) C 4 - C 5 24.51 0.24 0.069 17. BD ( 1) C 7 - H 8 / 64. RY*( 1) C 2 1.12 1.59 0.038 17. BD ( 1) C 7 - H 8 / 68. RY*( 5) C 2 0.84 2.15 0.038 17. BD ( 1) C 7 - H 8 /152. RY*( 1) C 6 0.84 1.21 0.029 17. BD ( 1) C 7 - H 8 /154. RY*( 3) C 6 1.41 1.50 0.041 17. BD ( 1) C 7 - H 8 /309. BD*( 1) C 1 - C 2 0.74 0.87 0.023 17. BD ( 1) C 7 - H 8 /313. BD*( 1) C 2 - C 3 4.93 1.05 0.064 17. BD ( 1) C 7 - H 8 /321. BD*( 1) C 5 - C 6 2.59 1.07 0.047 17. BD ( 1) C 7 - H 8 /323. BD*( 1) C 6 - C 7 0.71 1.10 0.025 18. BD ( 1) N 9 - H 10 /132. RY*( 3) C 5 1.42 1.71 0.044 18. BD ( 1) N 9 - H 10 /318. BD*( 1) C 4 - C 5 4.30 1.19 0.064 19. BD ( 1) N 9 - H 11 /130. RY*( 1) C 5 0.58 1.84 0.029 19. BD ( 1) N 9 - H 11 /131. RY*( 2) C 5 0.64 1.67 0.029 19. BD ( 1) N 9 - H 11 /319. BD*( 2) C 4 - C 5 1.34 0.67 0.030 19. BD ( 1) N 9 - H 11 /321. BD*( 1) C 5 - C 6 3.23 1.22 0.056 20. CR ( 1) C 1 / 64. RY*( 1) C 2 0.89 11.45 0.090 20. CR ( 1) C 1 /309. BD*( 1) C 1 - C 2 2.39 10.73 0.145 20. CR ( 1) C 1 /310. BD*( 1) C 1 - F 14 0.79 10.52 0.083 20. CR ( 1) C 1 /311. BD*( 1) C 1 - F 15 0.78 10.52 0.083 20. CR ( 1) C 1 /312. BD*( 1) C 1 - F 16 0.80 10.52 0.085 20. CR ( 1) C 1 /313. BD*( 1) C 2 - C 3 0.56 10.91 0.070 20. CR ( 1) C 1 /315. BD*( 1) C 2 - C 7 0.56 10.89 0.070 21. CR ( 1) C 2 / 44. RY*( 3) C 1 1.54 11.16 0.117 21. CR ( 1) C 2 / 50. RY*( 9) C 1 0.77 12.24 0.087 21. CR ( 1) C 2 / 88. RY*( 3) C 3 1.21 11.12 0.103 21. CR ( 1) C 2 /175. RY*( 2) C 7 1.64 11.05 0.120 21. CR ( 1) C 2 /313. BD*( 1) C 2 - C 3 0.58 10.60 0.071 21. CR ( 1) C 2 /315. BD*( 1) C 2 - C 7 0.51 10.58 0.066 21. CR ( 1) C 2 /316. BD*( 1) C 3 - C 4 0.65 10.61 0.074 21. CR ( 1) C 2 /323. BD*( 1) C 6 - C 7 0.95 10.65 0.090 22. CR ( 1) C 3 / 65. RY*( 2) C 2 0.60 10.64 0.071 22. CR ( 1) C 3 / 66. RY*( 3) C 2 0.82 11.08 0.085 22. CR ( 1) C 3 / 70. RY*( 7) C 2 0.65 11.22 0.076 22. CR ( 1) C 3 /109. RY*( 2) C 4 0.81 11.05 0.084 22. CR ( 1) C 3 /111. RY*( 4) C 4 0.72 11.76 0.082 22. CR ( 1) C 3 /309. BD*( 1) C 1 - C 2 0.69 10.42 0.077 22. CR ( 1) C 3 /315. BD*( 1) C 2 - C 7 0.89 10.58 0.087 22. CR ( 1) C 3 /318. BD*( 1) C 4 - C 5 0.73 10.60 0.080 23. CR ( 1) C 4 / 88. RY*( 3) C 3 1.45 11.11 0.113 23. CR ( 1) C 4 /130. RY*( 1) C 5 1.58 11.23 0.119 23. CR ( 1) C 4 /131. RY*( 2) C 5 1.13 11.06 0.100 23. CR ( 1) C 4 /313. BD*( 1) C 2 - C 3 0.78 10.59 0.082 23. CR ( 1) C 4 /321. BD*( 1) C 5 - C 6 1.17 10.61 0.100 23. CR ( 1) C 4 /322. BD*( 1) C 5 - N 9 0.61 10.42 0.072 24. CR ( 1) C 5 /109. RY*( 2) C 4 1.62 11.08 0.120 24. CR ( 1) C 5 /153. RY*( 2) C 6 1.01 11.14 0.094 24. CR ( 1) C 5 /154. RY*( 3) C 6 0.67 11.07 0.077 24. CR ( 1) C 5 /316. BD*( 1) C 3 - C 4 0.70 10.63 0.077 24. CR ( 1) C 5 /320. BD*( 1) C 4 - H 12 0.52 10.47 0.066 24. CR ( 1) C 5 /321. BD*( 1) C 5 - C 6 0.60 10.64 0.072 25. CR ( 1) C 6 /130. RY*( 1) C 5 1.92 11.16 0.131 25. CR ( 1) C 6 /174. RY*( 1) C 7 0.97 11.18 0.093 25. CR ( 1) C 6 /175. RY*( 2) C 7 0.72 10.97 0.079 25. CR ( 1) C 6 /315. BD*( 1) C 2 - C 7 1.14 10.50 0.099 25. CR ( 1) C 6 /318. BD*( 1) C 4 - C 5 1.39 10.52 0.109 25. CR ( 1) C 6 /322. BD*( 1) C 5 - N 9 0.66 10.36 0.075 25. CR ( 1) C 6 /325. BD*( 1) C 7 - H 8 0.51 10.40 0.065 26. CR ( 1) C 7 / 66. RY*( 3) C 2 0.91 11.07 0.090 26. CR ( 1) C 7 /153. RY*( 2) C 6 1.92 11.10 0.130 26. CR ( 1) C 7 /309. BD*( 1) C 1 - C 2 0.66 10.40 0.075 26. CR ( 1) C 7 /313. BD*( 1) C 2 - C 3 0.89 10.58 0.087 27. CR ( 1) N 9 /131. RY*( 2) C 5 1.21 15.18 0.121 27. CR ( 1) N 9 /132. RY*( 3) C 5 1.25 15.22 0.123 27. CR ( 1) N 9 /321. BD*( 1) C 5 - C 6 0.58 14.73 0.083 28. CR ( 1) F 14 / 42. RY*( 1) C 1 2.28 25.63 0.216 28. CR ( 1) F 14 / 44. RY*( 3) C 1 0.78 25.60 0.126 29. CR ( 1) F 15 / 42. RY*( 1) C 1 0.93 25.62 0.139 29. CR ( 1) F 15 / 43. RY*( 2) C 1 1.35 25.63 0.166 29. CR ( 1) F 15 / 44. RY*( 3) C 1 0.80 25.59 0.128 30. CR ( 1) F 16 / 43. RY*( 2) C 1 1.90 25.63 0.197 30. CR ( 1) F 16 / 44. RY*( 3) C 1 0.87 25.59 0.134 31. LP ( 1) C 6 /130. RY*( 1) C 5 3.30 1.39 0.063 31. LP ( 1) C 6 /149. RY*( 20) C 5 0.51 17.16 0.087 31. LP ( 1) C 6 /174. RY*( 1) C 7 2.33 1.41 0.053 31. LP ( 1) C 6 /175. RY*( 2) C 7 0.59 1.20 0.025 31. LP ( 1) C 6 /177. RY*( 4) C 7 0.53 2.04 0.030 31. LP ( 1) C 6 /315. BD*( 1) C 2 - C 7 12.01 0.73 0.086 31. LP ( 1) C 6 /318. BD*( 1) C 4 - C 5 13.26 0.75 0.091 31. LP ( 1) C 6 /322. BD*( 1) C 5 - N 9 4.13 0.59 0.045 31. LP ( 1) C 6 /325. BD*( 1) C 7 - H 8 2.74 0.63 0.038 31. LP ( 1) C 6 /326. BD*( 1) N 9 - H 10 1.35 0.60 0.026 32. LP ( 1) N 9 /134. RY*( 5) C 5 0.83 3.13 0.047 32. LP ( 1) N 9 /224. RY*( 2) H 10 0.97 2.45 0.045 32. LP ( 1) N 9 /228. RY*( 1) H 11 0.87 1.17 0.029 32. LP ( 1) N 9 /229. RY*( 2) H 11 0.52 2.42 0.033 32. LP ( 1) N 9 /319. BD*( 2) C 4 - C 5 17.86 0.35 0.076 32. LP ( 1) N 9 /321. BD*( 1) C 5 - C 6 1.19 0.90 0.030 33. LP ( 1) F 14 / 42. RY*( 1) C 1 7.82 2.27 0.119 33. LP ( 1) F 14 / 44. RY*( 3) C 1 2.82 2.24 0.071 33. LP ( 1) F 14 /309. BD*( 1) C 1 - C 2 0.60 1.50 0.027 34. LP ( 2) F 14 / 44. RY*( 3) C 1 0.63 1.59 0.029 34. LP ( 2) F 14 / 49. RY*( 8) C 1 0.54 3.29 0.038 34. LP ( 2) F 14 /309. BD*( 1) C 1 - C 2 4.85 0.85 0.057 34. LP ( 2) F 14 /311. BD*( 1) C 1 - F 15 4.36 0.64 0.048 34. LP ( 2) F 14 /312. BD*( 1) C 1 - F 16 4.90 0.64 0.051 35. LP ( 3) F 14 / 43. RY*( 2) C 1 1.02 1.63 0.037 35. LP ( 3) F 14 / 48. RY*( 7) C 1 0.81 2.65 0.042 35. LP ( 3) F 14 /311. BD*( 1) C 1 - F 15 9.85 0.64 0.072 35. LP ( 3) F 14 /312. BD*( 1) C 1 - F 16 9.20 0.64 0.069 36. LP ( 1) F 15 / 42. RY*( 1) C 1 3.08 2.27 0.075 36. LP ( 1) F 15 / 43. RY*( 2) C 1 4.01 2.27 0.085 36. LP ( 1) F 15 / 44. RY*( 3) C 1 2.80 2.24 0.071 36. LP ( 1) F 15 / 45. RY*( 4) C 1 0.55 2.27 0.032 36. LP ( 1) F 15 / 47. RY*( 6) C 1 0.82 3.41 0.047 36. LP ( 1) F 15 /309. BD*( 1) C 1 - C 2 0.55 1.50 0.026 37. LP ( 2) F 15 / 44. RY*( 3) C 1 0.83 1.58 0.033 37. LP ( 2) F 15 /309. BD*( 1) C 1 - C 2 4.63 0.84 0.056 37. LP ( 2) F 15 /310. BD*( 1) C 1 - F 14 3.60 0.63 0.043 37. LP ( 2) F 15 /312. BD*( 1) C 1 - F 16 5.44 0.63 0.053 38. LP ( 3) F 15 / 42. RY*( 1) C 1 0.62 1.61 0.029 38. LP ( 3) F 15 /310. BD*( 1) C 1 - F 14 10.66 0.64 0.074 38. LP ( 3) F 15 /312. BD*( 1) C 1 - F 16 8.31 0.63 0.066 39. LP ( 1) F 16 / 42. RY*( 1) C 1 0.92 2.27 0.041 39. LP ( 1) F 16 / 43. RY*( 2) C 1 5.64 2.28 0.101 39. LP ( 1) F 16 / 44. RY*( 3) C 1 2.93 2.24 0.072 39. LP ( 1) F 16 / 47. RY*( 6) C 1 0.99 3.41 0.052 39. LP ( 1) F 16 / 55. RY*( 14) C 1 0.54 3.48 0.039 39. LP ( 1) F 16 /309. BD*( 1) C 1 - C 2 0.53 1.50 0.025 40. LP ( 2) F 16 / 44. RY*( 3) C 1 0.81 1.58 0.032 40. LP ( 2) F 16 / 48. RY*( 7) C 1 0.56 2.64 0.035 40. LP ( 2) F 16 /309. BD*( 1) C 1 - C 2 4.62 0.84 0.056 40. LP ( 2) F 16 /310. BD*( 1) C 1 - F 14 3.71 0.63 0.044 40. LP ( 2) F 16 /311. BD*( 1) C 1 - F 15 5.09 0.63 0.052 40. LP ( 2) F 16 /314. BD*( 2) C 2 - C 3 0.57 0.48 0.017 41. LP ( 3) F 16 / 42. RY*( 1) C 1 0.89 1.61 0.034 41. LP ( 3) F 16 / 46. RY*( 5) C 1 0.57 2.63 0.035 41. LP ( 3) F 16 /310. BD*( 1) C 1 - F 14 10.24 0.63 0.073 41. LP ( 3) F 16 /311. BD*( 1) C 1 - F 15 8.45 0.63 0.066 311. BD*( 1) C 1 - F 15 / 47. RY*( 6) C 1 0.79 2.12 0.154 312. BD*( 1) C 1 - F 16 / 47. RY*( 6) C 1 1.13 2.12 0.179 312. BD*( 1) C 1 - F 16 / 60. RY*( 19) C 1 0.86 0.73 0.093 314. BD*( 2) C 2 - C 3 / 67. RY*( 4) C 2 0.76 0.59 0.040 314. BD*( 2) C 2 - C 3 / 69. RY*( 6) C 2 0.82 1.12 0.057 314. BD*( 2) C 2 - C 3 / 87. RY*( 2) C 3 2.45 0.48 0.065 314. BD*( 2) C 2 - C 3 /311. BD*( 1) C 1 - F 15 5.90 0.15 0.051 314. BD*( 2) C 2 - C 3 /312. BD*( 1) C 1 - F 16 7.85 0.15 0.057 314. BD*( 2) C 2 - C 3 /319. BD*( 2) C 4 - C 5 311.61 0.01 0.081 314. BD*( 2) C 2 - C 3 /324. BD*( 2) C 6 - C 7 35.85 0.06 0.075 319. BD*( 2) C 4 - C 5 /110. RY*( 3) C 4 2.42 0.36 0.059 319. BD*( 2) C 4 - C 5 /202. RY*( 2) N 9 0.56 0.43 0.031 319. BD*( 2) C 4 - C 5 /324. BD*( 2) C 6 - C 7 53.50 0.05 0.086 319. BD*( 2) C 4 - C 5 /327. BD*( 1) N 9 - H 11 1.10 0.37 0.040 324. BD*( 2) C 6 - C 7 /155. RY*( 4) C 6 2.30 0.27 0.071 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H5F3N) 1. BD ( 1) C 1 - C 2 1.98588 -0.55429 323(v),316(v),315(g),313(g) 86(v),174(v) 2. BD ( 1) C 1 - F 14 1.99405 -0.88219 315(v),312(g),311(g),42(g) 66(v) 3. BD ( 1) C 1 - F 15 1.99322 -0.86675 312(g),310(g),313(v),314(v) 43(g) 4. BD ( 1) C 1 - F 16 1.99291 -0.86022 311(g),310(g),314(v),43(g) 313(v) 5. BD ( 1) C 2 - C 3 1.96898 -0.54577 315(g),316(g),320(v),325(v) 309(g),174(v),317(g),109(v) 108(v),311(v),111(v),42(v) 50(v),312(v) 6. BD ( 2) C 2 - C 3 1.73509 -0.10526 319(v),324(v),312(v),311(v) 176(v),110(v),314(g),48(v) 7. BD ( 1) C 2 - C 7 1.96969 -0.52311 313(g),317(v),323(g),310(v) 153(v),309(g),152(v),86(v) 42(v),50(v),44(v),325(g) 88(v) 8. BD ( 1) C 3 - C 4 1.97466 -0.54149 313(g),322(v),318(g),309(v) 64(v),130(v),317(g),320(g) 132(v),68(v) 9. BD ( 1) C 3 - H 13 1.97893 -0.37386 315(v),318(v),64(v),108(v) 70(v),316(g),313(g),309(v) 10. BD ( 1) C 4 - C 5 1.97483 -0.53477 321(g),316(g),317(v),88(v) 326(v),320(g),152(v),153(v) 86(v),322(g) 11. BD ( 2) C 4 - C 5 1.66798 -0.09162 314(v),324(v),90(v),327(v) 202(v),155(v) 12. BD ( 1) C 4 - H 12 1.97984 -0.36577 321(v),313(v),131(v),86(v) 318(g),316(g),138(v),322(v) 13. BD ( 1) C 5 - C 6 1.96714 -0.49389 318(g),325(v),320(v),175(v) 327(v),323(g),322(g),108(v) 109(v),174(v) 14. BD ( 1) C 5 - N 9 1.99194 -0.61141 316(v),321(g),323(v),108(v) 318(g),152(v) 15. BD ( 1) C 6 - C 7 1.97273 -0.50489 322(v),315(g),309(v),131(v) 325(g),66(v),64(v),321(g) 71(v),130(v) 16. BD ( 2) C 6 - C 7 1.59008 -0.05114 314(v),319(v),67(v) 17. BD ( 1) C 7 - H 8 1.97803 -0.33386 313(v),321(v),154(v),64(v) 68(v),152(v),309(v),323(g) 18. BD ( 1) N 9 - H 10 1.98894 -0.46921 318(v),132(v) 19. BD ( 1) N 9 - H 11 1.98466 -0.48128 321(v),319(v),131(v),130(v) 20. CR ( 1) C 1 1.99896 -10.19065 309(g),64(v),312(g),311(g) 310(g),315(v),313(v) 21. CR ( 1) C 2 1.99881 -9.88271 175(v),44(v),88(v),323(v) 50(v),316(v),313(g),315(g) 22. CR ( 1) C 3 1.99906 -9.87774 315(v),66(v),109(v),318(v) 111(v),309(v),70(v),65(v) 23. CR ( 1) C 4 1.99901 -9.86781 130(v),88(v),321(v),131(v) 313(v),322(v) 24. CR ( 1) C 5 1.99897 -9.90261 109(v),153(v),316(v),154(v) 321(g),320(v) 25. CR ( 1) C 6 1.99911 -9.80279 130(v),318(v),315(v),174(v) 175(v),322(v),325(v) 26. CR ( 1) C 7 1.99912 -9.86128 153(v),66(v),313(v),309(v) 27. CR ( 1) N 9 1.99945 -13.98685 132(v),131(v),321(v) 28. CR ( 1) F 14 1.99992 -24.31826 42(v),44(v) 29. CR ( 1) F 15 1.99992 -24.31213 43(v),42(v),44(v) 30. CR ( 1) F 16 1.99992 -24.31179 43(v),44(v) 31. LP ( 1) C 6 1.85763 -0.03321 318(v),315(v),322(v),130(v) 325(v),174(v),326(r),175(v) 177(v),149(v) 32. LP ( 1) N 9 1.88229 -0.16425 319(v),321(v),224(v),228(v) 134(v),229(v) 33. LP ( 1) F 14 1.98997 -0.95873 42(v),44(v),309(v) 34. LP ( 2) F 14 1.95997 -0.31107 312(v),309(v),311(v),44(v) 49(v) 35. LP ( 3) F 14 1.94586 -0.31055 311(v),312(v),43(v),48(v) 36. LP ( 1) F 15 1.98989 -0.95822 43(v),42(v),44(v),47(v) 309(v),45(v) 37. LP ( 2) F 15 1.96081 -0.30308 312(v),309(v),310(v),44(v) 314(r) 38. LP ( 3) F 15 1.94313 -0.30333 310(v),312(v),42(v) 39. LP ( 1) F 16 1.99000 -0.95929 43(v),44(v),47(v),42(v) 55(v),309(v) 40. LP ( 2) F 16 1.96121 -0.30232 311(v),309(v),310(v),44(v) 314(r),48(v) 41. LP ( 3) F 16 1.94381 -0.30208 310(v),311(v),42(v),46(v) 42. RY*( 1) C 1 0.01284 1.30829 43. RY*( 2) C 1 0.01206 1.31595 44. RY*( 3) C 1 0.01002 1.28067 45. RY*( 4) C 1 0.00371 1.31178 46. RY*( 5) C 1 0.00348 2.32982 47. RY*( 6) C 1 0.00300 2.44711 48. RY*( 7) C 1 0.00261 2.33448 49. RY*( 8) C 1 0.00153 2.97486 50. RY*( 9) C 1 0.00062 2.35324 51. RY*( 10) C 1 0.00013 3.27028 52. RY*( 11) C 1 0.00009 4.61877 53. RY*( 12) C 1 0.00006 2.81055 54. RY*( 13) C 1 0.00001 1.10592 55. RY*( 14) C 1 0.00001 2.51640 56. RY*( 15) C 1 0.00001 3.28939 57. RY*( 16) C 1 0.00002 4.90152 58. RY*( 17) C 1 0.00001 3.45351 59. RY*( 18) C 1 0.00001 3.03192 60. RY*( 19) C 1 0.00001 1.05337 61. RY*( 20) C 1 0.00000 3.43385 62. RY*( 21) C 1 0.00000 12.03571 63. RY*( 22) C 1 0.00001 3.45329 64. RY*( 1) C 2 0.00622 1.26048 65. RY*( 2) C 2 0.00411 0.75793 66. RY*( 3) C 2 0.00343 1.20705 67. RY*( 4) C 2 0.00331 0.76349 68. RY*( 5) C 2 0.00151 1.81814 69. RY*( 6) C 2 0.00126 1.29357 70. RY*( 7) C 2 0.00109 1.34023 71. RY*( 8) C 2 0.00086 2.30658 72. RY*( 9) C 2 0.00053 2.44165 73. RY*( 10) C 2 0.00041 2.43030 74. RY*( 11) C 2 0.00033 1.87489 75. RY*( 12) C 2 0.00021 2.50142 76. RY*( 13) C 2 0.00018 1.61158 77. RY*( 14) C 2 0.00013 2.98884 78. RY*( 15) C 2 0.00012 3.50299 79. RY*( 16) C 2 0.00006 3.02446 80. RY*( 17) C 2 0.00003 2.71031 81. RY*( 18) C 2 0.00000 20.30028 82. RY*( 19) C 2 0.00000 2.75736 83. RY*( 20) C 2 0.00001 3.19665 84. RY*( 21) C 2 0.00001 2.84700 85. RY*( 22) C 2 0.00000 3.66781 86. RY*( 1) C 3 0.00561 1.43207 87. RY*( 2) C 3 0.00259 0.65970 88. RY*( 3) C 3 0.00243 1.23971 89. RY*( 4) C 3 0.00127 1.81146 90. RY*( 5) C 3 0.00088 1.75750 91. RY*( 6) C 3 0.00039 1.47950 92. RY*( 7) C 3 0.00029 2.42773 93. RY*( 8) C 3 0.00016 1.37615 94. RY*( 9) C 3 0.00012 3.05829 95. RY*( 10) C 3 0.00009 1.26671 96. RY*( 11) C 3 0.00006 1.11848 97. RY*( 12) C 3 0.00007 2.16106 98. RY*( 13) C 3 0.00006 2.92581 99. RY*( 14) C 3 0.00003 4.12388 100. RY*( 15) C 3 0.00002 3.32411 101. RY*( 16) C 3 0.00002 3.50608 102. RY*( 17) C 3 0.00001 2.26970 103. RY*( 18) C 3 0.00000 3.25341 104. RY*( 19) C 3 0.00000 17.61411 105. RY*( 20) C 3 0.00000 2.93144 106. RY*( 21) C 3 0.00000 2.40380 107. RY*( 22) C 3 0.00000 3.70022 108. RY*( 1) C 4 0.00561 1.49336 109. RY*( 2) C 4 0.00326 1.17574 110. RY*( 3) C 4 0.00194 0.55051 111. RY*( 4) C 4 0.00117 1.88540 112. RY*( 5) C 4 0.00057 2.14815 113. RY*( 6) C 4 0.00041 1.39806 114. RY*( 7) C 4 0.00030 2.31795 115. RY*( 8) C 4 0.00020 2.03184 116. RY*( 9) C 4 0.00011 2.20398 117. RY*( 10) C 4 0.00009 2.58196 118. RY*( 11) C 4 0.00004 1.49359 119. RY*( 12) C 4 0.00005 1.76538 120. RY*( 13) C 4 0.00003 2.98241 121. RY*( 14) C 4 0.00004 4.15956 122. RY*( 15) C 4 0.00000 19.76996 123. RY*( 16) C 4 0.00000 2.36909 124. RY*( 17) C 4 0.00001 1.43083 125. RY*( 18) C 4 0.00000 3.11722 126. RY*( 19) C 4 0.00000 2.94590 127. RY*( 20) C 4 0.00000 1.11177 128. RY*( 21) C 4 0.00001 3.17175 129. RY*( 22) C 4 0.00000 3.66243 130. RY*( 1) C 5 0.00780 1.36069 131. RY*( 2) C 5 0.00635 1.18886 132. RY*( 3) C 5 0.00258 1.23748 133. RY*( 4) C 5 0.00137 1.45608 134. RY*( 5) C 5 0.00086 2.96535 135. RY*( 6) C 5 0.00060 1.83919 136. RY*( 7) C 5 0.00048 1.92672 137. RY*( 8) C 5 0.00046 2.94014 138. RY*( 9) C 5 0.00021 4.17722 139. RY*( 10) C 5 0.00017 2.03985 140. RY*( 11) C 5 0.00010 1.31558 141. RY*( 12) C 5 0.00007 1.73893 142. RY*( 13) C 5 0.00003 3.11792 143. RY*( 14) C 5 0.00004 3.86294 144. RY*( 15) C 5 0.00001 0.98283 145. RY*( 16) C 5 0.00001 3.47579 146. RY*( 17) C 5 0.00000 2.97526 147. RY*( 18) C 5 0.00000 1.99769 148. RY*( 19) C 5 0.00001 3.25650 149. RY*( 20) C 5 0.00000 17.13002 150. RY*( 21) C 5 0.00000 1.77890 151. RY*( 22) C 5 0.00001 3.57078 152. RY*( 1) C 6 0.00649 0.87284 153. RY*( 2) C 6 0.00279 1.23564 154. RY*( 3) C 6 0.00192 1.17090 155. RY*( 4) C 6 0.00057 0.51051 156. RY*( 5) C 6 0.00036 1.67643 157. RY*( 6) C 6 0.00025 1.68438 158. RY*( 7) C 6 0.00021 2.81063 159. RY*( 8) C 6 0.00016 2.42372 160. RY*( 9) C 6 0.00011 1.76888 161. RY*( 10) C 6 0.00007 2.28972 162. RY*( 11) C 6 0.00007 1.26016 163. RY*( 12) C 6 0.00004 2.81344 164. RY*( 13) C 6 0.00001 1.84239 165. RY*( 14) C 6 0.00001 3.38635 166. RY*( 15) C 6 0.00001 3.38081 167. RY*( 16) C 6 0.00001 2.79723 168. RY*( 17) C 6 0.00001 1.20564 169. RY*( 18) C 6 0.00001 0.98459 170. RY*( 19) C 6 0.00000 2.97961 171. RY*( 20) C 6 0.00000 22.08471 172. RY*( 21) C 6 0.00000 3.56636 173. RY*( 22) C 6 0.00000 3.68564 174. RY*( 1) C 7 0.00824 1.38034 175. RY*( 2) C 7 0.00457 1.16617 176. RY*( 3) C 7 0.00216 0.77007 177. RY*( 4) C 7 0.00078 2.01006 178. RY*( 5) C 7 0.00049 1.38737 179. RY*( 6) C 7 0.00039 2.31027 180. RY*( 7) C 7 0.00033 1.91881 181. RY*( 8) C 7 0.00014 2.24045 182. RY*( 9) C 7 0.00010 1.57237 183. RY*( 10) C 7 0.00008 1.80128 184. RY*( 11) C 7 0.00006 1.19382 185. RY*( 12) C 7 0.00004 2.36992 186. RY*( 13) C 7 0.00004 2.62782 187. RY*( 14) C 7 0.00001 2.55092 188. RY*( 15) C 7 0.00002 6.82869 189. RY*( 16) C 7 0.00002 4.72862 190. RY*( 17) C 7 0.00001 2.09812 191. RY*( 18) C 7 0.00001 3.24934 192. RY*( 19) C 7 0.00000 2.79300 193. RY*( 20) C 7 0.00000 14.19938 194. RY*( 21) C 7 0.00000 3.15990 195. RY*( 22) C 7 0.00000 3.73845 196. RY*( 1) H 8 0.00159 1.19013 197. RY*( 2) H 8 0.00023 2.07220 198. RY*( 3) H 8 0.00019 2.14360 199. RY*( 4) H 8 0.00007 2.84730 200. RY*( 5) H 8 0.00006 2.92706 201. RY*( 1) N 9 0.00398 0.88350 202. RY*( 2) N 9 0.00334 0.62026 203. RY*( 3) N 9 0.00229 0.80656 204. RY*( 4) N 9 0.00034 1.24051 205. RY*( 5) N 9 0.00012 1.68761 206. RY*( 6) N 9 0.00009 1.43331 207. RY*( 7) N 9 0.00008 1.66453 208. RY*( 8) N 9 0.00004 2.11805 209. RY*( 9) N 9 0.00004 1.71146 210. RY*( 10) N 9 0.00001 3.40900 211. RY*( 11) N 9 0.00000 1.08618 212. RY*( 12) N 9 0.00000 3.97364 213. RY*( 13) N 9 0.00000 0.98799 214. RY*( 14) N 9 0.00000 4.83818 215. RY*( 15) N 9 0.00000 1.55365 216. RY*( 16) N 9 0.00000 4.99376 217. RY*( 17) N 9 0.00000 35.36935 218. RY*( 18) N 9 0.00000 5.07387 219. RY*( 19) N 9 0.00001 1.57908 220. RY*( 20) N 9 0.00000 5.10811 221. RY*( 21) N 9 0.00001 4.63341 222. RY*( 22) N 9 0.00000 5.04296 223. RY*( 1) H 10 0.00711 0.55084 224. RY*( 2) H 10 0.00081 2.28469 225. RY*( 3) H 10 0.00019 2.18262 226. RY*( 4) H 10 0.00013 2.34964 227. RY*( 5) H 10 0.00003 2.90430 228. RY*( 1) H 11 0.00130 1.00582 229. RY*( 2) H 11 0.00072 2.25954 230. RY*( 3) H 11 0.00022 2.11128 231. RY*( 4) H 11 0.00015 2.38513 232. RY*( 5) H 11 0.00002 2.70959 233. RY*( 1) H 12 0.00333 0.59729 234. RY*( 2) H 12 0.00025 2.09001 235. RY*( 3) H 12 0.00019 2.51495 236. RY*( 4) H 12 0.00005 2.94696 237. RY*( 5) H 12 0.00004 2.78997 238. RY*( 1) H 13 0.00068 1.64398 239. RY*( 2) H 13 0.00026 2.07059 240. RY*( 3) H 13 0.00023 1.76936 241. RY*( 4) H 13 0.00007 2.71566 242. RY*( 5) H 13 0.00005 2.94842 243. RY*( 1) F 14 0.00143 0.75782 244. RY*( 2) F 14 0.00073 0.84294 245. RY*( 3) F 14 0.00067 1.23416 246. RY*( 4) F 14 0.00046 1.90683 247. RY*( 5) F 14 0.00016 2.15850 248. RY*( 6) F 14 0.00013 2.38843 249. RY*( 7) F 14 0.00010 2.42657 250. RY*( 8) F 14 0.00007 2.98268 251. RY*( 9) F 14 0.00008 2.31213 252. RY*( 10) F 14 0.00001 2.13058 253. RY*( 11) F 14 0.00001 2.11219 254. RY*( 12) F 14 0.00001 2.88920 255. RY*( 13) F 14 0.00001 2.10894 256. RY*( 14) F 14 0.00000 8.91173 257. RY*( 15) F 14 0.00000 5.79787 258. RY*( 16) F 14 0.00000 9.15924 259. RY*( 17) F 14 0.00000 6.11489 260. RY*( 18) F 14 0.00000 8.71470 261. RY*( 19) F 14 0.00000 6.35178 262. RY*( 20) F 14 0.00000 8.56649 263. RY*( 21) F 14 0.00000 66.59704 264. RY*( 22) F 14 0.00000 9.14634 265. RY*( 1) F 15 0.00137 0.87101 266. RY*( 2) F 15 0.00090 1.23678 267. RY*( 3) F 15 0.00083 1.09113 268. RY*( 4) F 15 0.00034 1.35405 269. RY*( 5) F 15 0.00026 2.40985 270. RY*( 6) F 15 0.00012 2.11908 271. RY*( 7) F 15 0.00008 3.08969 272. RY*( 8) F 15 0.00004 2.51384 273. RY*( 9) F 15 0.00002 2.39738 274. RY*( 10) F 15 0.00002 2.48157 275. RY*( 11) F 15 0.00002 2.52193 276. RY*( 12) F 15 0.00002 2.01878 277. RY*( 13) F 15 0.00001 2.33389 278. RY*( 14) F 15 0.00000 9.07174 279. RY*( 15) F 15 0.00000 66.67879 280. RY*( 16) F 15 0.00000 9.05560 281. RY*( 17) F 15 0.00000 6.05062 282. RY*( 18) F 15 0.00000 8.95738 283. RY*( 19) F 15 0.00000 6.23946 284. RY*( 20) F 15 0.00000 8.38943 285. RY*( 21) F 15 0.00000 6.29112 286. RY*( 22) F 15 0.00000 8.29617 287. RY*( 1) F 16 0.00134 0.87743 288. RY*( 2) F 16 0.00089 1.26494 289. RY*( 3) F 16 0.00056 0.84109 290. RY*( 4) F 16 0.00031 1.93566 291. RY*( 5) F 16 0.00014 2.06913 292. RY*( 6) F 16 0.00011 2.61073 293. RY*( 7) F 16 0.00006 2.99758 294. RY*( 8) F 16 0.00002 2.26422 295. RY*( 9) F 16 0.00003 2.59383 296. RY*( 10) F 16 0.00002 2.65746 297. RY*( 11) F 16 0.00001 2.43764 298. RY*( 12) F 16 0.00001 2.32931 299. RY*( 13) F 16 0.00000 6.28594 300. RY*( 14) F 16 0.00000 8.83583 301. RY*( 15) F 16 0.00000 66.73621 302. RY*( 16) F 16 0.00000 9.18606 303. RY*( 17) F 16 0.00000 6.16490 304. RY*( 18) F 16 0.00000 8.46282 305. RY*( 19) F 16 0.00001 1.87654 306. RY*( 20) F 16 0.00000 8.61327 307. RY*( 21) F 16 0.00000 6.35614 308. RY*( 22) F 16 0.00000 8.36713 309. BD*( 1) C 1 - C 2 0.05090 0.53965 310. BD*( 1) C 1 - F 14 0.09134 0.33184 311. BD*( 1) C 1 - F 15 0.11001 0.33043 310(g),312(g),314(v),47(g) 312. BD*( 1) C 1 - F 16 0.11607 0.32642 311(g),310(g),314(v),47(g) 60(g) 313. BD*( 1) C 2 - C 3 0.02506 0.72074 314. BD*( 2) C 2 - C 3 0.44840 0.17771 319(v),324(v),312(v),311(v) 87(g),69(g),67(g) 315. BD*( 1) C 2 - C 7 0.04339 0.70029 316. BD*( 1) C 3 - C 4 0.01504 0.72428 317. BD*( 1) C 3 - H 13 0.01409 0.57702 318. BD*( 1) C 4 - C 5 0.04580 0.72057 319. BD*( 2) C 4 - C 5 0.39761 0.18878 314(v),324(v),110(g),327(v) 202(v) 320. BD*( 1) C 4 - H 12 0.01952 0.56341 321. BD*( 1) C 5 - C 6 0.01966 0.73984 322. BD*( 1) C 5 - N 9 0.04146 0.55567 323. BD*( 1) C 6 - C 7 0.00919 0.76790 324. BD*( 2) C 6 - C 7 0.19522 0.24041 319(v),314(v),155(g) 325. BD*( 1) C 7 - H 8 0.02899 0.59440 326. BD*( 1) N 9 - H 10 0.01618 0.57148 327. BD*( 1) N 9 - H 11 0.01210 0.55567 ------------------------------- Total Lewis 80.10641 ( 97.6907%) Valence non-Lewis 1.70003 ( 2.0732%) Rydberg non-Lewis 0.19356 ( 0.2361%) ------------------------------- Total unit 1 82.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\SP\RB3LYP\6-311+G(2d,p)\C7H5F3N1(1-)\BESSELMAN\2 5-Sep-2024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geo m=Connectivity\\C7H5NF3(-1) para benzyne + NH2 anion\\-1,1\C\C,1,1.481 250232\C,2,1.391819919,1,120.7577104\C,3,1.391053496,2,118.8338815,1,- 179.0144233,0\C,4,1.401870625,3,119.910366,2,1.05741814,0\C,5,1.412215 15,4,123.9463138,3,-1.50469274,0\C,2,1.413585995,3,119.3961979,4,0.140 66813,0\H,7,1.091134772,2,116.5077079,3,179.4522193,0\N,5,1.423961597, 6,117.6624896,7,178.8352279,0\H,9,1.015251671,5,107.9375105,6,15.51408 109,0\H,9,1.01386241,5,113.8773273,6,139.4735983,0\H,4,1.089596448,5,1 20.9135049,6,178.1872776,0\H,3,1.083058939,2,120.7277455,7,-179.473823 ,0\F,1,1.365363064,2,114.0339501,3,-5.54918523,0\F,1,1.369637389,2,113 .6928925,3,-126.2572781,0\F,1,1.373424467,2,113.7794849,3,114.815606,0 \\Version=ES64L-G16RevC.01\State=1-A\HF=-624.2288676\RMSD=7.312e-09\Di pole=1.6789481,-0.3812725,-1.2550886\Quadrupole=2.0787567,6.352949,-8. 4317057,-0.4332078,7.1068107,-3.6933753\PG=C01 [X(C7H5F3N1)]\\@ The archive entry for this job was punched. KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 8 minutes 11.1 seconds. Elapsed time: 0 days 0 hours 8 minutes 13.1 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 25 21:03:23 2024.