Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/165339/Gau-507278.inp" -scrdir="/scratch/webmo-1704971/165339/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 507279. 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) meta 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 N 6 B7 7 A6 2 D5 0 H 8 B8 6 A7 7 D6 0 H 8 B9 6 A8 7 D7 0 H 5 B10 6 A9 7 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 4 A11 5 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 1.50428 B2 1.40771 B3 1.38707 B4 1.39645 B5 1.39747 B6 1.3985 B7 1.43258 B8 1.01457 B9 1.01547 B10 1.0901 B11 1.08583 B12 1.08436 B13 1.36019 B14 1.37595 B15 1.36224 A1 118.09174 A2 118.28795 A3 119.57607 A4 119.77836 A5 125.16688 A6 117.79236 A7 113.03621 A8 107.36075 A9 120.76023 A10 120.31411 A11 120.19111 A12 113.84184 A13 113.46315 A14 113.82472 D1 179.72313 D2 0.08596 D3 1.07074 D4 -1.00875 D5 178.67279 D6 136.012 D7 14.37954 D8 178.22719 D9 -179.50367 D10 -179.95279 D11 -121.20657 D12 -1.53038 D13 117.99577 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 1.504281 3 6 0 1.241875 0.000000 2.167151 4 6 0 1.246632 0.005902 3.554197 5 6 0 0.034509 0.009794 4.247606 6 6 0 -1.170136 -0.014952 3.539688 7 6 0 -1.248882 -0.014603 2.133474 8 7 0 -2.398041 -0.000059 4.277468 9 1 0 -2.400101 -0.648195 5.058028 10 1 0 -3.144086 -0.232181 3.628847 11 1 0 0.040323 0.037329 5.337342 12 1 0 2.185857 0.014208 4.099014 13 1 0 2.177269 -0.003833 1.618642 14 9 0 -0.644608 1.064099 -0.549806 15 9 0 1.261730 0.033709 -0.547847 16 9 0 -0.584953 -1.100333 -0.550263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504281 0.000000 3 C 2.497759 1.407711 0.000000 4 C 3.766490 2.399225 1.387067 0.000000 5 C 4.247757 2.743559 2.405436 1.396450 0.000000 6 C 3.728114 2.347833 2.775226 2.416901 1.397472 7 C 2.472171 1.398500 2.491028 2.871666 2.473306 8 N 4.903808 3.666219 4.207425 3.715750 2.432753 9 H 5.635982 4.337021 4.694818 3.998501 2.648973 10 H 4.807048 3.801705 4.628943 4.397801 3.247288 11 H 5.337625 3.833455 3.390462 2.153085 1.090100 12 H 4.645437 3.392758 2.150208 1.085835 2.156478 13 H 2.713027 2.180274 1.084361 2.147686 3.391616 14 F 1.360188 2.401479 3.474620 4.641057 4.958621 15 F 1.375949 2.409217 2.715280 4.102166 4.950051 16 F 1.362238 2.402926 3.454327 4.628720 4.963432 6 7 8 9 10 6 C 0.000000 7 C 1.408417 0.000000 8 N 1.432583 2.432589 0.000000 9 H 2.054061 3.206207 1.014573 0.000000 10 H 1.987867 2.423897 1.015467 1.664073 0.000000 11 H 2.167834 3.453914 2.659013 2.550221 3.623817 12 H 3.402408 3.957475 4.587392 4.731753 5.356309 13 H 3.859490 3.464633 5.291771 5.761675 5.692968 14 F 4.261982 2.954444 5.244953 6.120581 5.038737 15 F 4.756498 3.673552 6.056296 6.730515 6.076733 16 F 4.271790 2.970194 5.273033 5.912031 4.976726 11 12 13 14 15 11 H 0.000000 12 H 2.477359 0.000000 13 H 4.289169 2.480453 0.000000 14 F 6.015140 5.543043 3.715593 0.000000 15 F 6.010599 4.737901 2.352295 2.166987 0.000000 16 F 6.029025 5.525881 3.679175 2.165254 2.167094 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 1.701923 -0.197545 0.000285 2 6 0 0.240263 0.157943 -0.006112 3 6 0 -0.110531 1.521023 0.018523 4 6 0 -1.457099 1.853548 0.006829 5 6 0 -2.417092 0.839963 -0.026807 6 6 0 -2.013965 -0.498101 -0.025687 7 6 0 -0.666188 -0.906906 -0.021797 8 7 0 -3.020697 -1.516307 -0.070859 9 1 0 -3.785691 -1.347119 0.573748 10 1 0 -2.568819 -2.399093 0.147470 11 1 0 -3.474322 1.103699 -0.058840 12 1 0 -1.764584 2.894887 0.016972 13 1 0 0.643314 2.300020 0.045366 14 9 0 2.093869 -0.931896 -1.075456 15 9 0 2.532546 0.899400 -0.003193 16 9 0 2.088152 -0.918371 1.089748 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1177492 0.7422582 0.6092120 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 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 **** 9 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 **** 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 601.5104388606 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= 2.37D-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. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -624.231046350 A.U. after 17 cycles NFock= 17 Conv=0.33D-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 -- -24.55698 -24.55163 -24.55148 -14.15759 -10.26052 Alpha occ. eigenvalues -- -10.03807 -10.02004 -10.01693 -10.01569 -10.01561 Alpha occ. eigenvalues -- -9.95511 -1.15322 -1.06701 -1.06485 -0.75150 Alpha occ. eigenvalues -- -0.68436 -0.61314 -0.56020 -0.53908 -0.46320 Alpha occ. eigenvalues -- -0.44801 -0.43528 -0.42285 -0.39234 -0.34567 Alpha occ. eigenvalues -- -0.33135 -0.31901 -0.31741 -0.30296 -0.28216 Alpha occ. eigenvalues -- -0.27713 -0.25784 -0.25724 -0.25297 -0.22565 Alpha occ. eigenvalues -- -0.21938 -0.19407 -0.15700 -0.09226 -0.05365 Alpha occ. eigenvalues -- -0.01637 Alpha virt. eigenvalues -- 0.11305 0.12607 0.13526 0.13811 0.15157 Alpha virt. eigenvalues -- 0.15601 0.16629 0.16917 0.18346 0.18946 Alpha virt. eigenvalues -- 0.19314 0.19712 0.21209 0.22191 0.23631 Alpha virt. eigenvalues -- 0.23983 0.24618 0.25305 0.25905 0.26897 Alpha virt. eigenvalues -- 0.27388 0.27508 0.27918 0.28873 0.29539 Alpha virt. eigenvalues -- 0.30232 0.30461 0.31217 0.31496 0.31975 Alpha virt. eigenvalues -- 0.32783 0.33776 0.33893 0.34816 0.35003 Alpha virt. eigenvalues -- 0.35982 0.36743 0.37650 0.37999 0.38582 Alpha virt. eigenvalues -- 0.39605 0.40370 0.40982 0.41669 0.42517 Alpha virt. eigenvalues -- 0.43641 0.44295 0.46159 0.46888 0.47722 Alpha virt. eigenvalues -- 0.48196 0.49044 0.49595 0.50567 0.54092 Alpha virt. eigenvalues -- 0.54672 0.55779 0.57331 0.57578 0.58989 Alpha virt. eigenvalues -- 0.61417 0.62765 0.64297 0.65167 0.67173 Alpha virt. eigenvalues -- 0.67806 0.68710 0.69248 0.70302 0.71636 Alpha virt. eigenvalues -- 0.72925 0.73685 0.75830 0.76619 0.77061 Alpha virt. eigenvalues -- 0.78339 0.78863 0.80420 0.81240 0.82696 Alpha virt. eigenvalues -- 0.83172 0.85024 0.85957 0.86764 0.88550 Alpha virt. eigenvalues -- 0.89707 0.90594 0.91568 0.92646 0.93025 Alpha virt. eigenvalues -- 0.93870 0.94946 0.95642 0.97072 0.98230 Alpha virt. eigenvalues -- 0.99522 1.01708 1.02439 1.03553 1.05766 Alpha virt. eigenvalues -- 1.06500 1.08424 1.15271 1.16369 1.19622 Alpha virt. eigenvalues -- 1.20725 1.21133 1.23169 1.25605 1.30624 Alpha virt. eigenvalues -- 1.33423 1.33945 1.35702 1.37446 1.38485 Alpha virt. eigenvalues -- 1.40496 1.43040 1.44280 1.44794 1.46500 Alpha virt. eigenvalues -- 1.48140 1.49196 1.51234 1.51635 1.54633 Alpha virt. eigenvalues -- 1.54716 1.56202 1.57087 1.57443 1.58584 Alpha virt. eigenvalues -- 1.59858 1.61777 1.62607 1.64649 1.64819 Alpha virt. eigenvalues -- 1.65530 1.66893 1.69467 1.71439 1.74297 Alpha virt. eigenvalues -- 1.74972 1.79756 1.81311 1.83930 1.85303 Alpha virt. eigenvalues -- 1.88562 1.94776 2.00045 2.00437 2.03924 Alpha virt. eigenvalues -- 2.07965 2.09083 2.10383 2.12378 2.12443 Alpha virt. eigenvalues -- 2.14425 2.15224 2.21749 2.22963 2.28395 Alpha virt. eigenvalues -- 2.28757 2.30488 2.31322 2.34970 2.37848 Alpha virt. eigenvalues -- 2.42432 2.43649 2.45270 2.46000 2.54470 Alpha virt. eigenvalues -- 2.65960 2.68732 2.70642 2.72587 2.75454 Alpha virt. eigenvalues -- 2.77502 2.78404 2.79028 2.82174 2.86460 Alpha virt. eigenvalues -- 2.87142 2.88379 2.91313 2.93332 2.96704 Alpha virt. eigenvalues -- 2.99512 3.01456 3.03316 3.08446 3.14509 Alpha virt. eigenvalues -- 3.19412 3.22534 3.27456 3.29989 3.31671 Alpha virt. eigenvalues -- 3.33508 3.36876 3.37145 3.37854 3.41898 Alpha virt. eigenvalues -- 3.42199 3.45959 3.48037 3.53249 3.55304 Alpha virt. eigenvalues -- 3.56436 3.58335 3.61793 3.62474 3.64080 Alpha virt. eigenvalues -- 3.65275 3.66693 3.68053 3.70854 3.74448 Alpha virt. eigenvalues -- 3.75358 3.77964 3.78479 3.80790 3.82727 Alpha virt. eigenvalues -- 3.83458 3.85197 3.87061 3.91775 3.93850 Alpha virt. eigenvalues -- 3.95064 3.96134 4.01537 4.07205 4.09168 Alpha virt. eigenvalues -- 4.11783 4.12829 4.20578 4.23508 4.28978 Alpha virt. eigenvalues -- 4.34611 4.35072 4.38924 4.47858 4.63547 Alpha virt. eigenvalues -- 4.76607 4.85882 5.00479 5.00880 5.14090 Alpha virt. eigenvalues -- 5.16729 5.23212 5.31549 5.38630 5.46590 Alpha virt. eigenvalues -- 5.48828 6.47820 6.51196 6.52903 6.54931 Alpha virt. eigenvalues -- 6.57091 6.61118 6.65152 6.85156 6.88461 Alpha virt. eigenvalues -- 9.16160 9.18196 9.19784 9.28571 9.30152 Alpha virt. eigenvalues -- 9.30375 9.32380 9.39205 9.43239 9.60602 Alpha virt. eigenvalues -- 9.72341 9.74452 9.80624 9.91578 9.96857 Alpha virt. eigenvalues -- 23.77606 24.00130 24.16203 24.19995 24.23336 Alpha virt. eigenvalues -- 24.26402 24.32921 35.84790 66.97245 67.00289 Alpha virt. eigenvalues -- 67.04699 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -24.55698 -24.55163 -24.55148 -14.15759 -10.26052 1 1 C 1S 0.00003 0.00003 0.00003 -0.00000 0.56340 2 2S -0.00009 -0.00011 -0.00010 0.00002 0.46314 3 2PX -0.00009 -0.00003 -0.00003 -0.00002 0.00187 4 2PY -0.00016 0.00006 0.00005 0.00000 -0.00038 5 2PZ 0.00000 0.00014 -0.00014 -0.00000 0.00001 6 3S -0.00062 -0.00050 -0.00048 -0.00040 0.01936 7 3PX 0.00102 0.00041 0.00039 0.00013 -0.00201 8 3PY 0.00139 -0.00080 -0.00076 0.00000 0.00012 9 3PZ -0.00000 -0.00141 0.00146 0.00001 -0.00002 10 4S 0.01222 0.01249 0.01165 0.00632 -0.01678 11 4PX 0.00239 -0.00012 -0.00007 -0.00276 0.00319 12 4PY 0.00691 -0.00225 -0.00218 0.00068 -0.00341 13 4PZ -0.00003 -0.00364 0.00369 0.00003 0.00005 14 5S 0.00183 -0.00608 -0.00873 0.01625 0.02334 15 5PX -0.00001 0.00176 0.00237 -0.00292 -0.00392 16 5PY 0.00212 -0.00181 -0.00173 0.00084 0.00057 17 5PZ 0.00001 -0.00003 0.00002 0.00011 -0.00003 18 6D 0 -0.00003 0.00006 0.00007 0.00001 -0.00015 19 6D+1 -0.00000 -0.00008 0.00009 0.00000 -0.00000 20 6D-1 0.00000 0.00011 -0.00011 0.00000 0.00001 21 6D+2 -0.00002 -0.00006 -0.00005 -0.00005 0.00010 22 6D-2 0.00019 -0.00005 -0.00004 0.00003 -0.00009 23 7D 0 -0.00127 0.00081 0.00080 0.00006 0.00108 24 7D+1 -0.00001 -0.00053 0.00054 -0.00002 0.00001 25 7D-1 -0.00001 0.00124 -0.00125 -0.00002 -0.00002 26 7D+2 -0.00053 -0.00018 -0.00016 0.00014 0.00025 27 7D-2 0.00119 -0.00092 -0.00085 -0.00021 -0.00037 28 2 C 1S 0.00001 0.00001 0.00001 -0.00001 0.00030 29 2S -0.00002 -0.00002 -0.00002 0.00005 0.00019 30 2PX -0.00001 0.00002 0.00002 -0.00011 0.00060 31 2PY 0.00002 -0.00003 -0.00003 -0.00004 -0.00017 32 2PZ 0.00000 -0.00000 0.00000 0.00001 -0.00000 33 3S 0.00048 0.00038 0.00036 -0.00051 0.00121 34 3PX 0.00008 -0.00000 -0.00003 0.00069 -0.00170 35 3PY -0.00010 -0.00004 -0.00004 0.00027 0.00067 36 3PZ -0.00000 -0.00004 0.00004 -0.00003 0.00001 37 4S -0.00400 -0.00304 -0.00245 0.00094 0.00313 38 4PX -0.00559 -0.00439 -0.00399 -0.00756 0.00575 39 4PY -0.00561 -0.00298 -0.00269 0.00261 0.00026 40 4PZ -0.00006 0.00105 -0.00120 -0.00005 0.00001 41 5S 0.02518 -0.00806 -0.00511 -0.02698 -0.02401 42 5PX -0.00883 0.00664 0.00730 -0.01241 -0.01705 43 5PY -0.02913 0.03037 0.02927 0.00608 -0.01502 44 5PZ -0.00046 0.00076 0.00000 -0.00022 -0.00033 45 6D 0 -0.00003 -0.00001 -0.00001 0.00008 -0.00009 46 6D+1 0.00000 -0.00002 0.00002 0.00001 -0.00000 47 6D-1 0.00000 -0.00001 0.00002 -0.00001 -0.00000 48 6D+2 -0.00001 0.00004 0.00004 -0.00004 0.00025 49 6D-2 0.00002 0.00002 0.00002 -0.00004 -0.00015 50 7D 0 0.00048 0.00003 -0.00000 -0.00042 0.00074 51 7D+1 -0.00001 0.00015 -0.00019 -0.00000 0.00001 52 7D-1 -0.00001 -0.00006 0.00004 0.00006 0.00007 53 7D+2 0.00045 -0.00049 -0.00047 -0.00037 -0.00479 54 7D-2 -0.00041 -0.00009 -0.00008 -0.00024 0.00273 55 3 C 1S 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 56 2S -0.00002 0.00002 0.00002 0.00000 0.00007 57 2PX 0.00002 0.00002 0.00002 -0.00000 0.00016 58 2PY 0.00005 0.00001 0.00001 -0.00002 -0.00013 59 2PZ 0.00000 0.00001 -0.00001 0.00000 -0.00000 60 3S 0.00018 -0.00034 -0.00032 0.00010 -0.00147 61 3PX -0.00007 -0.00018 -0.00018 0.00002 -0.00088 62 3PY -0.00037 0.00008 0.00008 0.00016 0.00141 63 3PZ -0.00001 -0.00001 0.00002 -0.00001 0.00003 64 4S 0.00563 0.00242 0.00234 -0.00771 0.00363 65 4PX 0.00094 0.00252 0.00200 0.00346 -0.00256 66 4PY -0.00130 -0.00150 -0.00125 0.00276 -0.00032 67 4PZ -0.00006 -0.00020 0.00016 0.00016 -0.00000 68 5S 0.03565 -0.02721 -0.02786 -0.00504 0.00899 69 5PX 0.00186 -0.00772 -0.00723 0.00362 0.01113 70 5PY -0.00454 0.01025 0.01004 -0.00235 -0.01098 71 5PZ -0.00011 -0.00001 0.00049 -0.00006 -0.00019 72 6D 0 0.00000 0.00002 0.00002 -0.00002 0.00015 73 6D+1 0.00000 -0.00001 0.00001 0.00001 -0.00000 74 6D-1 -0.00000 -0.00003 0.00002 0.00000 -0.00001 75 6D+2 -0.00001 0.00000 0.00000 0.00001 0.00001 76 6D-2 0.00003 0.00005 0.00004 0.00005 0.00001 77 7D 0 -0.00009 -0.00018 -0.00017 0.00032 -0.00119 78 7D+1 -0.00003 0.00001 -0.00003 -0.00004 0.00010 79 7D-1 0.00001 0.00010 -0.00010 -0.00002 0.00006 80 7D+2 0.00011 0.00013 0.00016 0.00021 0.00042 81 7D-2 -0.00098 -0.00044 -0.00040 0.00001 0.00333 82 4 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 83 2S 0.00000 0.00001 0.00001 0.00002 0.00004 84 2PX 0.00003 0.00002 0.00002 0.00000 0.00005 85 2PY 0.00001 0.00001 0.00000 -0.00008 -0.00011 86 2PZ 0.00000 -0.00001 0.00001 0.00001 -0.00000 87 3S -0.00001 -0.00003 -0.00003 -0.00003 -0.00033 88 3PX -0.00021 -0.00021 -0.00022 -0.00013 -0.00040 89 3PY -0.00003 -0.00001 -0.00000 0.00032 0.00072 90 3PZ -0.00001 0.00003 -0.00005 -0.00003 0.00001 91 4S -0.00170 -0.00015 -0.00035 0.00105 0.00076 92 4PX -0.00058 0.00113 0.00085 0.00192 -0.00132 93 4PY 0.00081 0.00096 0.00087 -0.00058 -0.00103 94 4PZ 0.00001 0.00001 0.00008 -0.00007 -0.00006 95 5S -0.00346 -0.00521 -0.00199 -0.02063 -0.00212 96 5PX -0.00158 -0.00638 -0.00622 0.00537 0.01148 97 5PY -0.00009 -0.00124 -0.00164 0.00506 0.00441 98 5PZ -0.00003 -0.00011 -0.00025 0.00041 0.00035 99 6D 0 -0.00000 0.00000 0.00000 0.00003 0.00005 100 6D+1 -0.00000 0.00000 -0.00000 0.00000 0.00000 101 6D-1 0.00000 -0.00001 0.00001 -0.00000 -0.00000 102 6D+2 0.00001 -0.00001 -0.00001 0.00001 -0.00005 103 6D-2 -0.00000 0.00001 0.00000 -0.00002 0.00008 104 7D 0 0.00007 0.00007 0.00007 -0.00007 -0.00007 105 7D+1 -0.00002 -0.00002 0.00001 0.00002 0.00002 106 7D-1 -0.00000 0.00001 -0.00002 0.00003 0.00002 107 7D+2 -0.00049 -0.00012 -0.00014 0.00093 0.00043 108 7D-2 -0.00027 -0.00014 -0.00011 0.00020 0.00087 109 5 C 1S -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 110 2S 0.00000 0.00001 0.00001 0.00008 0.00000 111 2PX -0.00001 -0.00000 -0.00000 -0.00004 0.00004 112 2PY -0.00001 -0.00001 -0.00001 -0.00010 0.00001 113 2PZ 0.00000 -0.00000 0.00001 -0.00000 0.00000 114 3S -0.00002 -0.00009 -0.00009 -0.00108 0.00006 115 3PX 0.00004 0.00001 -0.00000 -0.00007 -0.00026 116 3PY 0.00005 0.00016 0.00016 0.00088 -0.00011 117 3PZ -0.00000 0.00002 -0.00003 -0.00000 -0.00001 118 4S 0.00269 0.00055 0.00038 0.00464 -0.00419 119 4PX 0.00040 0.00081 0.00062 0.00575 -0.00265 120 4PY -0.00075 0.00111 0.00100 0.00006 -0.00045 121 4PZ 0.00001 0.00005 -0.00001 0.00036 -0.00005 122 5S -0.01532 0.01535 0.01507 0.04812 0.00810 123 5PX -0.00095 0.00031 -0.00043 0.01053 0.00403 124 5PY 0.00256 -0.00826 -0.00897 0.00287 0.01079 125 5PZ 0.00002 0.00011 -0.00027 -0.00030 0.00013 126 6D 0 0.00001 -0.00000 -0.00000 0.00010 -0.00001 127 6D+1 -0.00000 0.00000 -0.00000 -0.00002 0.00000 128 6D-1 0.00000 0.00000 -0.00000 0.00000 -0.00000 129 6D+2 0.00000 -0.00000 -0.00000 -0.00001 0.00002 130 6D-2 -0.00001 0.00000 0.00000 0.00007 0.00002 131 7D 0 -0.00007 -0.00001 0.00000 -0.00057 0.00025 132 7D+1 -0.00000 -0.00001 0.00002 0.00018 -0.00000 133 7D-1 0.00000 -0.00004 0.00005 -0.00009 -0.00001 134 7D+2 -0.00029 0.00006 0.00005 0.00213 0.00003 135 7D-2 0.00004 -0.00007 -0.00004 -0.00157 0.00005 136 6 C 1S 0.00000 0.00001 0.00001 0.00003 -0.00002 137 2S -0.00001 -0.00003 -0.00002 -0.00011 0.00006 138 2PX -0.00003 -0.00002 -0.00002 -0.00022 0.00013 139 2PY 0.00001 0.00002 0.00002 -0.00024 0.00004 140 2PZ -0.00000 -0.00002 0.00002 -0.00001 0.00000 141 3S -0.00005 0.00026 0.00023 0.00094 -0.00097 142 3PX 0.00016 0.00019 0.00019 -0.00013 -0.00103 143 3PY -0.00007 -0.00014 -0.00012 0.00002 -0.00024 144 3PZ 0.00000 0.00007 -0.00009 -0.00001 -0.00001 145 4S 0.00209 -0.00101 -0.00079 0.00844 0.00490 146 4PX 0.00156 -0.00221 -0.00194 -0.01043 0.00178 147 4PY -0.00241 0.00043 0.00049 -0.01157 0.00056 148 4PZ -0.00002 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1.10324 110 2S 0.88518 111 2PX 0.22709 112 2PY 0.24246 113 2PZ 0.18497 114 3S 0.77249 115 3PX 0.49304 116 3PY 0.53010 117 3PZ 0.44467 118 4S 0.38931 119 4PX 0.21304 120 4PY 0.19043 121 4PZ 0.38146 122 5S -0.05982 123 5PX 0.03717 124 5PY 0.12333 125 5PZ 0.05269 126 6D 0 0.00167 127 6D+1 0.00074 128 6D-1 0.00190 129 6D+2 0.00544 130 6D-2 0.00541 131 7D 0 0.00334 132 7D+1 0.00467 133 7D-1 0.02686 134 7D+2 0.02102 135 7D-2 0.01283 136 6 C 1S 1.10340 137 2S 0.88519 138 2PX 0.23743 139 2PY 0.22319 140 2PZ 0.17233 141 3S 0.78037 142 3PX 0.52582 143 3PY 0.50181 144 3PZ 0.42181 145 4S 0.27725 146 4PX 0.02554 147 4PY 0.03744 148 4PZ 0.30092 149 5S 0.04596 150 5PX 0.04747 151 5PY 0.12814 152 5PZ 0.00995 153 6D 0 0.00189 154 6D+1 0.00213 155 6D-1 0.00265 156 6D+2 0.00643 157 6D-2 0.00936 158 7D 0 0.00614 159 7D+1 0.02740 160 7D-1 0.02898 161 7D+2 0.03977 162 7D-2 0.06315 163 7 C 1S 1.10369 164 2S 0.88465 165 2PX 0.22039 166 2PY 0.26199 167 2PZ 0.12711 168 3S 0.78828 169 3PX 0.48608 170 3PY 0.56903 171 3PZ 0.31597 172 4S 0.71394 173 4PX 0.16451 174 4PY 0.38187 175 4PZ 0.26748 176 5S -0.66952 177 5PX -0.13650 178 5PY 0.17033 179 5PZ 0.00915 180 6D 0 0.00217 181 6D+1 0.00121 182 6D-1 0.00155 183 6D+2 0.00341 184 6D-2 0.00574 185 7D 0 0.00436 186 7D+1 0.01853 187 7D-1 0.01374 188 7D+2 0.01625 189 7D-2 0.01502 190 8 N 1S 1.09460 191 2S 0.89624 192 2PX 0.25357 193 2PY 0.24306 194 2PZ 0.30451 195 3S 0.86599 196 3PX 0.56654 197 3PY 0.55070 198 3PZ 0.65100 199 4S 0.68569 200 4PX 0.37098 201 4PY 0.35885 202 4PZ 0.55893 203 5S -0.12513 204 5PX -0.00426 205 5PY 0.01064 206 5PZ 0.11108 207 6D 0 0.00068 208 6D+1 0.00154 209 6D-1 0.00060 210 6D+2 0.00094 211 6D-2 0.00180 212 7D 0 0.00374 213 7D+1 0.00903 214 7D-1 0.00750 215 7D+2 0.00691 216 7D-2 0.00779 217 9 H 1S 0.27993 218 2S 0.44278 219 3S 0.06007 220 4PX 0.01850 221 4PY 0.00753 222 4PZ 0.01784 223 10 H 1S 0.27549 224 2S 0.41321 225 3S 0.05494 226 4PX 0.01145 227 4PY 0.01939 228 4PZ 0.01308 229 11 H 1S 0.28121 230 2S 0.53810 231 3S 0.12443 232 4PX 0.01587 233 4PY 0.00447 234 4PZ 0.00679 235 12 H 1S 0.28256 236 2S 0.54127 237 3S 0.11273 238 4PX 0.00457 239 4PY 0.01577 240 4PZ 0.00713 241 13 H 1S 0.28148 242 2S 0.52810 243 3S 0.10599 244 4PX 0.01094 245 4PY 0.01055 246 4PZ 0.00687 247 14 F 1S 1.07732 248 2S 0.91709 249 2PX 0.42094 250 2PY 0.39759 251 2PZ 0.36394 252 3S 1.08182 253 3PX 0.82034 254 3PY 0.78640 255 3PZ 0.73747 256 4S 0.93267 257 4PX 0.61120 258 4PY 0.58067 259 4PZ 0.53352 260 5S -0.03463 261 5PX 0.01815 262 5PY 0.02133 263 5PZ 0.03266 264 6D 0 0.00017 265 6D+1 0.00012 266 6D-1 0.00027 267 6D+2 0.00005 268 6D-2 0.00007 269 7D 0 0.00315 270 7D+1 0.00266 271 7D-1 0.00483 272 7D+2 0.00112 273 7D-2 0.00156 274 15 F 1S 1.07731 275 2S 0.91709 276 2PX 0.39000 277 2PY 0.36672 278 2PZ 0.42658 279 3S 1.07929 280 3PX 0.77366 281 3PY 0.74014 282 3PZ 0.82931 283 4S 0.93904 284 4PX 0.58011 285 4PY 0.54092 286 4PZ 0.62489 287 5S 0.01230 288 5PX 0.01652 289 5PY 0.03329 290 5PZ 0.04227 291 6D 0 0.00010 292 6D+1 0.00003 293 6D-1 0.00007 294 6D+2 0.00012 295 6D-2 0.00028 296 7D 0 0.00204 297 7D+1 0.00096 298 7D-1 0.00120 299 7D+2 0.00273 300 7D-2 0.00575 301 16 F 1S 1.07732 302 2S 0.91709 303 2PX 0.42123 304 2PY 0.39867 305 2PZ 0.36250 306 3S 1.08189 307 3PX 0.82082 308 3PY 0.78793 309 3PZ 0.73520 310 4S 0.93158 311 4PX 0.61133 312 4PY 0.58246 313 4PZ 0.53259 314 5S -0.03590 315 5PX 0.02020 316 5PY 0.02205 317 5PZ 0.03226 318 6D 0 0.00018 319 6D+1 0.00012 320 6D-1 0.00026 321 6D+2 0.00005 322 6D-2 0.00006 323 7D 0 0.00324 324 7D+1 0.00267 325 7D-1 0.00475 326 7D+2 0.00106 327 7D-2 0.00149 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.233188 -0.721707 1.283448 0.052452 0.048082 -0.861784 2 C -0.721707 10.806433 -2.730317 -0.078683 -1.680579 0.432018 3 C 1.283448 -2.730317 14.415374 -1.642536 1.104344 -1.962656 4 C 0.052452 -0.078683 -1.642536 7.392724 -0.730876 0.731655 5 C 0.048082 -1.680579 1.104344 -0.730876 9.813722 -1.229473 6 C -0.861784 0.432018 -1.962656 0.731655 -1.229473 10.073273 7 C -0.513143 -0.076562 -3.763593 0.079167 -0.825379 -1.595921 8 N 0.009320 0.123856 -0.152704 0.122351 -0.559875 0.263905 9 H 0.002309 0.003284 -0.009075 -0.008363 -0.066768 -0.000705 10 H -0.001756 0.000781 0.023326 -0.015342 0.128897 -0.056933 11 H 0.000665 0.004287 -0.010183 -0.005637 0.335520 -0.013836 12 H 0.000263 0.003572 -0.018339 0.389768 -0.047663 0.008771 13 H -0.005124 0.009524 0.330668 -0.046057 -0.009006 0.023927 14 F 0.179425 0.043595 -0.024109 0.005883 0.004385 0.073057 15 F 0.094320 0.055195 -0.280159 0.061758 0.008364 -0.001434 16 F 0.197909 0.053226 -0.018654 -0.000830 0.001024 0.028054 7 8 9 10 11 12 1 C -0.513143 0.009320 0.002309 -0.001756 0.000665 0.000263 2 C -0.076562 0.123856 0.003284 0.000781 0.004287 0.003572 3 C -3.763593 -0.152704 -0.009075 0.023326 -0.010183 -0.018339 4 C 0.079167 0.122351 -0.008363 -0.015342 -0.005637 0.389768 5 C -0.825379 -0.559875 -0.066768 0.128897 0.335520 -0.047663 6 C -1.595921 0.263905 -0.000705 -0.056933 -0.013836 0.008771 7 C 12.607785 -0.169870 0.085245 -0.038400 -0.002492 -0.015756 8 N -0.169870 7.157032 0.308421 0.332422 0.000115 -0.001570 9 H 0.085245 0.308421 0.548003 -0.040237 0.004590 -0.000042 10 H -0.038400 0.332422 -0.040237 0.455399 -0.000737 0.000050 11 H -0.002492 0.000115 0.004590 -0.000737 0.666507 -0.007515 12 H -0.015756 -0.001570 -0.000042 0.000050 -0.007515 0.659364 13 H 0.015048 0.001477 -0.000017 -0.000030 -0.000401 -0.006971 14 F -0.128910 -0.001141 0.000003 0.000110 -0.000002 0.000033 15 F 0.189811 -0.000010 -0.000001 0.000011 -0.000015 0.000036 16 F -0.106603 -0.000236 0.000006 0.000006 -0.000003 0.000033 13 14 15 16 1 C -0.005124 0.179425 0.094320 0.197909 2 C 0.009524 0.043595 0.055195 0.053226 3 C 0.330668 -0.024109 -0.280159 -0.018654 4 C -0.046057 0.005883 0.061758 -0.000830 5 C -0.009006 0.004385 0.008364 0.001024 6 C 0.023927 0.073057 -0.001434 0.028054 7 C 0.015048 -0.128910 0.189811 -0.106603 8 N 0.001477 -0.001141 -0.000010 -0.000236 9 H -0.000017 0.000003 -0.000001 0.000006 10 H -0.000030 0.000110 0.000011 0.000006 11 H -0.000401 -0.000002 -0.000015 -0.000003 12 H -0.006971 0.000033 0.000036 0.000033 13 H 0.629337 0.000176 0.001255 0.000125 14 F 0.000176 9.175370 -0.002330 -0.013058 15 F 0.001255 -0.002330 9.280528 -0.004573 16 F 0.000125 -0.013058 -0.004573 9.176667 Mulliken charges: 1 1 C 1.002134 2 C -0.247922 3 C -0.544836 4 C -0.307436 5 C -0.294719 6 C 0.088082 7 C 0.259574 8 N -0.433494 9 H 0.173347 10 H 0.212434 11 H 0.029136 12 H 0.035968 13 H 0.056068 14 F -0.312489 15 F -0.402755 16 F -0.313093 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.002134 2 C -0.247922 3 C -0.488768 4 C -0.271468 5 C -0.265583 6 C 0.088082 7 C 0.259574 8 N -0.047713 14 F -0.312489 15 F -0.402755 16 F -0.313093 Electronic spatial extent (au): = 1803.5064 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0827 Y= 2.7945 Z= 1.1509 Tot= 3.0234 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.9878 YY= -75.1634 ZZ= -71.2157 XY= -0.3125 XZ= -4.5908 YZ= -2.1505 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1988 YY= 0.6255 ZZ= 4.5732 XY= -0.3125 XZ= -4.5908 YZ= -2.1505 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 44.5286 YYY= 1.3812 ZZZ= 1.0170 XYY= 19.2899 XXY= 2.6486 XXZ= 17.6146 XZZ= 20.2787 YZZ= -1.4315 YYZ= 4.0215 XYZ= 8.0362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1633.1280 YYYY= -622.2260 ZZZZ= -159.4194 XXXY= -27.7791 XXXZ= -69.2649 YYYX= 1.4064 YYYZ= -8.1337 ZZZX= -4.7980 ZZZY= -2.3504 XXYY= -380.3943 XXZZ= -307.4129 YYZZ= -142.9711 XXYZ= -29.5881 YYXZ= -13.6810 ZZXY= 1.9737 N-N= 6.015104388606D+02 E-N=-2.686759563570D+03 KE= 6.221058946268D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -24.556981 37.179833 2 O -24.551634 37.179792 3 O -24.551485 37.179920 4 O -14.157590 22.050192 5 O -10.260516 15.972020 6 O -10.038070 15.956313 7 O -10.020043 15.952236 8 O -10.016929 15.952739 9 O -10.015686 15.953321 10 O -10.015613 15.952933 11 O -9.955110 15.956345 12 O -1.153223 3.312006 13 O -1.067010 3.899271 14 O -1.064847 3.898361 15 O -0.751497 1.788672 16 O -0.684357 1.597009 17 O -0.613141 1.933407 18 O -0.560205 1.692264 19 O -0.539085 2.482948 20 O -0.463198 1.847426 21 O -0.448010 2.185998 22 O -0.435283 2.816803 23 O -0.422845 2.116834 24 O -0.392335 1.668415 25 O -0.345671 1.460056 26 O -0.331347 1.537390 27 O -0.319006 3.114733 28 O -0.317405 2.939055 29 O -0.302960 1.864032 30 O -0.282159 2.689089 31 O -0.277127 3.322048 32 O -0.257843 3.551946 33 O -0.257244 2.225866 34 O -0.252972 2.000595 35 O -0.225655 1.593800 36 O -0.219379 1.191115 37 O -0.194066 1.759064 38 O -0.156999 1.382679 39 O -0.092261 1.232851 40 O -0.053654 1.354626 41 O -0.016366 1.308945 42 V 0.113053 0.264570 43 V 0.126071 0.402308 44 V 0.135261 1.168522 45 V 0.138108 0.292528 46 V 0.151572 0.324851 47 V 0.156013 1.026914 48 V 0.166285 0.296689 49 V 0.169173 0.292242 50 V 0.183462 0.308046 51 V 0.189462 0.259912 52 V 0.193141 0.259192 53 V 0.197122 0.386531 54 V 0.212092 0.410224 55 V 0.221911 0.343231 56 V 0.236307 0.344554 57 V 0.239833 0.455150 58 V 0.246176 0.381753 59 V 0.253048 0.575815 60 V 0.259046 0.687812 61 V 0.268966 0.500353 62 V 0.273876 0.725074 63 V 0.275085 0.802563 64 V 0.279182 1.089495 65 V 0.288725 0.512934 66 V 0.295395 0.705299 67 V 0.302323 1.734653 68 V 0.304615 0.806926 69 V 0.312172 0.650298 70 V 0.314959 0.871813 71 V 0.319754 0.581743 72 V 0.327828 0.658501 73 V 0.337763 0.807884 74 V 0.338926 0.776332 75 V 0.348163 0.446334 76 V 0.350030 0.812104 77 V 0.359821 1.237121 78 V 0.367433 1.134749 79 V 0.376501 1.659092 80 V 0.379991 1.801360 81 V 0.385821 0.618777 82 V 0.396045 0.771649 83 V 0.403697 0.959738 84 V 0.409815 1.325686 85 V 0.416691 1.110602 86 V 0.425173 0.771866 87 V 0.436410 1.812369 88 V 0.442953 1.904795 89 V 0.461587 1.355417 90 V 0.468885 0.965991 91 V 0.477217 1.226648 92 V 0.481964 1.132782 93 V 0.490437 1.106839 94 V 0.495952 0.794376 95 V 0.505673 1.061648 96 V 0.540924 1.481907 97 V 0.546716 1.885666 98 V 0.557790 1.268041 99 V 0.573305 0.916407 100 V 0.575783 1.291816 101 V 0.589890 1.108453 102 V 0.614171 1.575117 103 V 0.627648 1.525461 104 V 0.642967 1.195273 105 V 0.651669 1.522154 106 V 0.671730 1.464164 107 V 0.678055 1.472602 108 V 0.687103 1.434153 109 V 0.692478 1.438712 110 V 0.703020 1.473338 111 V 0.716359 1.514893 112 V 0.729251 1.480733 113 V 0.736852 1.479816 114 V 0.758305 1.530758 115 V 0.766193 1.539298 116 V 0.770611 1.626564 117 V 0.783390 1.664813 118 V 0.788630 1.479479 119 V 0.804200 1.780736 120 V 0.812397 1.971227 121 V 0.826961 1.567854 122 V 0.831719 1.614394 123 V 0.850240 2.255251 124 V 0.859567 1.967619 125 V 0.867643 1.612728 126 V 0.885502 1.631607 127 V 0.897065 1.479955 128 V 0.905943 1.861500 129 V 0.915683 1.821646 130 V 0.926459 1.902157 131 V 0.930250 2.039987 132 V 0.938704 1.663863 133 V 0.949460 1.830404 134 V 0.956423 1.656667 135 V 0.970720 1.763748 136 V 0.982302 1.880946 137 V 0.995220 1.863754 138 V 1.017084 2.021276 139 V 1.024386 1.769405 140 V 1.035535 1.794892 141 V 1.057660 1.811789 142 V 1.065000 1.873147 143 V 1.084243 2.192886 144 V 1.152711 2.231115 145 V 1.163690 2.123587 146 V 1.196225 1.938547 147 V 1.207249 1.788396 148 V 1.211332 1.855056 149 V 1.231686 1.952044 150 V 1.256047 1.840926 151 V 1.306245 2.049610 152 V 1.334229 1.942543 153 V 1.339453 1.985202 154 V 1.357023 2.072143 155 V 1.374463 2.234239 156 V 1.384853 2.242155 157 V 1.404965 2.097031 158 V 1.430399 2.396379 159 V 1.442801 2.561112 160 V 1.447939 2.241692 161 V 1.465002 2.358402 162 V 1.481396 2.561299 163 V 1.491965 2.492332 164 V 1.512341 2.435771 165 V 1.516354 2.614721 166 V 1.546333 2.647621 167 V 1.547161 2.740524 168 V 1.562022 2.682453 169 V 1.570865 3.237829 170 V 1.574427 3.102898 171 V 1.585845 3.171746 172 V 1.598581 3.041802 173 V 1.617769 2.609194 174 V 1.626072 2.649934 175 V 1.646488 2.920917 176 V 1.648185 2.820558 177 V 1.655303 2.736612 178 V 1.668926 2.955213 179 V 1.694674 3.041680 180 V 1.714389 3.267884 181 V 1.742973 2.803294 182 V 1.749725 2.648135 183 V 1.797559 2.422471 184 V 1.813113 2.752234 185 V 1.839296 3.058781 186 V 1.853028 2.614621 187 V 1.885618 2.566460 188 V 1.947759 3.086966 189 V 2.000452 3.210308 190 V 2.004371 3.535287 191 V 2.039237 2.883377 192 V 2.079651 3.730834 193 V 2.090835 3.483449 194 V 2.103827 4.631612 195 V 2.123784 4.047426 196 V 2.124434 3.332464 197 V 2.144250 3.172237 198 V 2.152235 3.124624 199 V 2.217486 4.042377 200 V 2.229634 3.219005 201 V 2.283953 3.313916 202 V 2.287567 3.574502 203 V 2.304876 3.192793 204 V 2.313219 3.509298 205 V 2.349704 3.905103 206 V 2.378479 3.462651 207 V 2.424319 4.204473 208 V 2.436488 4.351292 209 V 2.452697 3.703302 210 V 2.460004 3.637657 211 V 2.544698 4.077986 212 V 2.659603 4.269207 213 V 2.687317 4.548414 214 V 2.706425 5.358463 215 V 2.725869 4.822292 216 V 2.754538 4.176894 217 V 2.775015 4.026632 218 V 2.784042 5.334053 219 V 2.790281 4.364526 220 V 2.821736 4.665371 221 V 2.864596 4.302907 222 V 2.871415 5.276190 223 V 2.883792 4.606854 224 V 2.913129 4.198887 225 V 2.933317 4.806647 226 V 2.967041 4.758369 227 V 2.995123 4.992845 228 V 3.014555 6.216718 229 V 3.033156 6.079664 230 V 3.084457 5.000833 231 V 3.145087 6.087891 232 V 3.194117 5.692406 233 V 3.225336 5.774592 234 V 3.274558 6.164457 235 V 3.299887 5.236652 236 V 3.316709 5.146091 237 V 3.335082 5.094844 238 V 3.368756 5.209253 239 V 3.371450 5.197619 240 V 3.378545 5.732830 241 V 3.418983 5.287272 242 V 3.421985 6.001958 243 V 3.459593 4.991396 244 V 3.480370 5.001010 245 V 3.532490 5.888474 246 V 3.553045 5.229864 247 V 3.564365 6.467589 248 V 3.583354 5.757057 249 V 3.617935 5.526207 250 V 3.624743 5.909018 251 V 3.640802 6.435937 252 V 3.652748 5.756989 253 V 3.666933 5.321182 254 V 3.680534 5.857617 255 V 3.708536 5.976619 256 V 3.744480 5.390950 257 V 3.753580 6.309889 258 V 3.779639 5.438938 259 V 3.784790 5.906375 260 V 3.807903 5.514287 261 V 3.827273 5.992343 262 V 3.834576 5.405056 263 V 3.851969 6.227607 264 V 3.870608 5.461519 265 V 3.917751 6.276893 266 V 3.938504 6.524296 267 V 3.950638 5.563041 268 V 3.961338 6.211152 269 V 4.015367 6.207460 270 V 4.072053 6.210408 271 V 4.091678 6.045102 272 V 4.117832 6.590583 273 V 4.128286 6.168336 274 V 4.205780 6.282334 275 V 4.235083 7.650657 276 V 4.289780 6.408564 277 V 4.346114 6.798422 278 V 4.350719 6.709280 279 V 4.389243 6.950018 280 V 4.478578 6.887764 281 V 4.635475 6.977197 282 V 4.766070 7.201046 283 V 4.858823 7.630085 284 V 5.004790 8.929736 285 V 5.008803 7.950106 286 V 5.140902 7.416076 287 V 5.167289 7.633427 288 V 5.232115 8.346571 289 V 5.315489 7.668764 290 V 5.386299 8.241315 291 V 5.465901 8.374640 292 V 5.488283 8.374972 293 V 6.478202 15.129025 294 V 6.511960 15.129090 295 V 6.529028 15.133554 296 V 6.549315 15.177936 297 V 6.570915 15.183684 298 V 6.611176 15.186070 299 V 6.651525 15.271609 300 V 6.851564 15.227355 301 V 6.884611 15.277200 302 V 9.161595 13.721105 303 V 9.181958 13.730163 304 V 9.197835 13.747724 305 V 9.285715 13.835909 306 V 9.301521 13.870235 307 V 9.303746 13.846955 308 V 9.323805 13.868529 309 V 9.392049 13.959916 310 V 9.432389 13.991696 311 V 9.606021 14.137641 312 V 9.723410 14.238762 313 V 9.744521 14.410002 314 V 9.806243 14.314924 315 V 9.915775 14.439711 316 V 9.968569 14.478180 317 V 23.776058 60.241530 318 V 24.001302 60.287948 319 V 24.162035 60.359274 320 V 24.199946 60.391849 321 V 24.233357 60.393858 322 V 24.264024 60.416503 323 V 24.329211 60.413807 324 V 35.847895 89.022759 325 V 66.972450 163.872765 326 V 67.002891 163.851504 327 V 67.046990 163.830128 Total kinetic energy from orbitals= 6.221058946268D+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) meta benzyne + NH2 anion Storage needed: 322215 in NPA, 428980 in NBO ( 104856160 available) GSVD: LWork= 40689 too small for GESVD, short by 90171 words or 90171 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99900 -10.16960 2 C 1 S Val( 2S) 0.81147 -0.10193 3 C 1 S Ryd( 4S) 0.00421 1.17104 4 C 1 S Ryd( 3S) 0.00009 0.87242 5 C 1 S Ryd( 5S) 0.00004 22.88006 6 C 1 px Val( 2p) 0.88465 0.02309 7 C 1 px Ryd( 4p) 0.00932 1.49335 8 C 1 px Ryd( 3p) 0.00048 0.59008 9 C 1 px Ryd( 5p) 0.00011 1.82018 10 C 1 py Val( 2p) 0.58295 0.03633 11 C 1 py Ryd( 4p) 0.01290 1.45183 12 C 1 py Ryd( 3p) 0.00067 0.73231 13 C 1 py Ryd( 5p) 0.00012 2.10601 14 C 1 pz Val( 2p) 0.58330 0.03936 15 C 1 pz Ryd( 4p) 0.01070 1.35354 16 C 1 pz Ryd( 3p) 0.00073 0.70890 17 C 1 pz Ryd( 5p) 0.00008 2.04515 18 C 1 dxy Ryd( 3d) 0.00225 3.01013 19 C 1 dxy Ryd( 4d) 0.00018 3.19481 20 C 1 dxz Ryd( 3d) 0.00263 2.61205 21 C 1 dxz Ryd( 4d) 0.00008 3.10717 22 C 1 dyz Ryd( 3d) 0.00367 2.82422 23 C 1 dyz Ryd( 4d) 0.00029 2.99051 24 C 1 dx2y2 Ryd( 3d) 0.00210 2.93314 25 C 1 dx2y2 Ryd( 4d) 0.00016 3.28643 26 C 1 dz2 Ryd( 3d) 0.00324 2.79733 27 C 1 dz2 Ryd( 4d) 0.00023 3.21878 28 C 2 S Cor( 1S) 1.99887 -9.87475 29 C 2 S Val( 2S) 0.91609 0.00614 30 C 2 S Ryd( 3S) 0.00180 1.15265 31 C 2 S Ryd( 4S) 0.00012 1.58067 32 C 2 S Ryd( 5S) 0.00001 21.55646 33 C 2 px Val( 2p) 1.05043 0.06950 34 C 2 px Ryd( 4p) 0.00644 1.23004 35 C 2 px Ryd( 3p) 0.00020 0.91718 36 C 2 px Ryd( 5p) 0.00016 3.61765 37 C 2 py Val( 2p) 1.13212 0.08719 38 C 2 py Ryd( 4p) 0.00711 1.19462 39 C 2 py Ryd( 3p) 0.00019 0.90480 40 C 2 py Ryd( 5p) 0.00020 3.67763 41 C 2 pz Val( 2p) 1.10949 0.04996 42 C 2 pz Ryd( 4p) 0.00216 0.76484 43 C 2 pz Ryd( 3p) 0.00040 0.58737 44 C 2 pz Ryd( 5p) 0.00004 2.96115 45 C 2 dxy Ryd( 3d) 0.00111 1.91407 46 C 2 dxy Ryd( 4d) 0.00060 3.89222 47 C 2 dxz Ryd( 3d) 0.00103 1.26513 48 C 2 dxz Ryd( 4d) 0.00019 3.59706 49 C 2 dyz Ryd( 3d) 0.00032 1.27036 50 C 2 dyz Ryd( 4d) 0.00030 3.57426 51 C 2 dx2y2 Ryd( 3d) 0.00181 2.13822 52 C 2 dx2y2 Ryd( 4d) 0.00076 3.92819 53 C 2 dz2 Ryd( 3d) 0.00242 1.79966 54 C 2 dz2 Ryd( 4d) 0.00006 3.74241 55 C 3 S Cor( 1S) 1.99904 -9.86666 56 C 3 S Val( 2S) 0.94140 0.00168 57 C 3 S Ryd( 3S) 0.00138 1.29560 58 C 3 S Ryd( 4S) 0.00015 2.54080 59 C 3 S Ryd( 5S) 0.00001 20.27168 60 C 3 px Val( 2p) 1.11875 0.09822 61 C 3 px Ryd( 4p) 0.00523 1.17989 62 C 3 px Ryd( 3p) 0.00061 0.66513 63 C 3 px Ryd( 5p) 0.00013 3.55311 64 C 3 py Val( 2p) 1.12076 0.10450 65 C 3 py Ryd( 4p) 0.00608 1.01252 66 C 3 py Ryd( 3p) 0.00053 0.70909 67 C 3 py Ryd( 5p) 0.00011 3.50831 68 C 3 pz Val( 2p) 1.05171 0.04479 69 C 3 pz Ryd( 4p) 0.00300 0.62619 70 C 3 pz Ryd( 3p) 0.00075 0.49009 71 C 3 pz Ryd( 5p) 0.00003 2.95044 72 C 3 dxy Ryd( 3d) 0.00079 2.27360 73 C 3 dxy Ryd( 4d) 0.00088 3.86635 74 C 3 dxz Ryd( 3d) 0.00021 1.43588 75 C 3 dxz Ryd( 4d) 0.00022 3.27073 76 C 3 dyz Ryd( 3d) 0.00038 1.46475 77 C 3 dyz Ryd( 4d) 0.00009 3.30363 78 C 3 dx2y2 Ryd( 3d) 0.00073 2.17701 79 C 3 dx2y2 Ryd( 4d) 0.00042 3.79102 80 C 3 dz2 Ryd( 3d) 0.00135 1.89856 81 C 3 dz2 Ryd( 4d) 0.00007 3.53219 82 C 4 S Cor( 1S) 1.99914 -9.87279 83 C 4 S Val( 2S) 0.93972 -0.00759 84 C 4 S Ryd( 3S) 0.00152 1.26871 85 C 4 S Ryd( 4S) 0.00017 1.57565 86 C 4 S Ryd( 5S) 0.00001 20.94992 87 C 4 px Val( 2p) 1.07508 0.09999 88 C 4 px Ryd( 4p) 0.00516 0.92573 89 C 4 px Ryd( 3p) 0.00039 0.72845 90 C 4 px Ryd( 5p) 0.00019 3.51740 91 C 4 py Val( 2p) 1.14507 0.09993 92 C 4 py Ryd( 4p) 0.00622 1.21833 93 C 4 py Ryd( 3p) 0.00051 0.54281 94 C 4 py Ryd( 5p) 0.00007 3.50989 95 C 4 pz Val( 2p) 1.06592 0.04030 96 C 4 pz Ryd( 4p) 0.00264 0.60831 97 C 4 pz Ryd( 3p) 0.00064 0.48933 98 C 4 pz Ryd( 5p) 0.00002 2.90028 99 C 4 dxy Ryd( 3d) 0.00073 2.12540 100 C 4 dxy Ryd( 4d) 0.00055 3.83097 101 C 4 dxz Ryd( 3d) 0.00015 1.41188 102 C 4 dxz Ryd( 4d) 0.00025 3.38289 103 C 4 dyz Ryd( 3d) 0.00038 1.30129 104 C 4 dyz Ryd( 4d) 0.00014 3.31162 105 C 4 dx2y2 Ryd( 3d) 0.00090 2.23971 106 C 4 dx2y2 Ryd( 4d) 0.00076 3.85762 107 C 4 dz2 Ryd( 3d) 0.00137 1.84932 108 C 4 dz2 Ryd( 4d) 0.00005 3.59785 109 C 5 S Cor( 1S) 1.99900 -9.86685 110 C 5 S Val( 2S) 0.94204 -0.00047 111 C 5 S Ryd( 3S) 0.00129 1.30281 112 C 5 S Ryd( 4S) 0.00009 2.77221 113 C 5 S Ryd( 5S) 0.00001 20.09818 114 C 5 px Val( 2p) 1.14745 0.09816 115 C 5 px Ryd( 4p) 0.00615 1.20958 116 C 5 px Ryd( 3p) 0.00041 0.61351 117 C 5 px Ryd( 5p) 0.00007 3.49801 118 C 5 py Val( 2p) 1.09081 0.09829 119 C 5 py Ryd( 4p) 0.00554 0.91374 120 C 5 py Ryd( 3p) 0.00055 0.75635 121 C 5 py Ryd( 5p) 0.00018 3.47804 122 C 5 pz Val( 2p) 1.07453 0.04172 123 C 5 pz Ryd( 4p) 0.00240 0.61706 124 C 5 pz Ryd( 3p) 0.00068 0.49147 125 C 5 pz Ryd( 5p) 0.00004 2.91376 126 C 5 dxy Ryd( 3d) 0.00069 2.17815 127 C 5 dxy Ryd( 4d) 0.00043 3.80845 128 C 5 dxz Ryd( 3d) 0.00037 1.35872 129 C 5 dxz Ryd( 4d) 0.00016 3.26238 130 C 5 dyz Ryd( 3d) 0.00024 1.47321 131 C 5 dyz Ryd( 4d) 0.00017 3.34496 132 C 5 dx2y2 Ryd( 3d) 0.00091 2.19072 133 C 5 dx2y2 Ryd( 4d) 0.00084 3.84369 134 C 5 dz2 Ryd( 3d) 0.00130 1.88410 135 C 5 dz2 Ryd( 4d) 0.00004 3.56136 136 C 6 S Cor( 1S) 1.99896 -9.89878 137 C 6 S Val( 2S) 0.87221 0.02685 138 C 6 S Ryd( 3S) 0.00515 0.75913 139 C 6 S Ryd( 4S) 0.00078 1.02121 140 C 6 S Ryd( 5S) 0.00002 21.79949 141 C 6 px Val( 2p) 1.03410 0.10138 142 C 6 px Ryd( 4p) 0.00578 1.12726 143 C 6 px Ryd( 3p) 0.00065 0.77972 144 C 6 px Ryd( 5p) 0.00021 3.61195 145 C 6 py Val( 2p) 0.98592 0.11779 146 C 6 py Ryd( 4p) 0.00833 1.09478 147 C 6 py Ryd( 3p) 0.00023 0.59879 148 C 6 py Ryd( 5p) 0.00020 3.64877 149 C 6 pz Val( 2p) 0.99302 0.06047 150 C 6 pz Ryd( 4p) 0.00132 0.73133 151 C 6 pz Ryd( 3p) 0.00056 0.49322 152 C 6 pz Ryd( 5p) 0.00006 2.91974 153 C 6 dxy Ryd( 3d) 0.00124 2.39160 154 C 6 dxy Ryd( 4d) 0.00081 3.79114 155 C 6 dxz Ryd( 3d) 0.00049 1.89047 156 C 6 dxz Ryd( 4d) 0.00015 3.04611 157 C 6 dyz Ryd( 3d) 0.00032 1.89567 158 C 6 dyz Ryd( 4d) 0.00031 3.03040 159 C 6 dx2y2 Ryd( 3d) 0.00071 2.30621 160 C 6 dx2y2 Ryd( 4d) 0.00068 3.72308 161 C 6 dz2 Ryd( 3d) 0.00129 2.30188 162 C 6 dz2 Ryd( 4d) 0.00034 3.43078 163 C 7 S Cor( 1S) 1.99902 -9.80310 164 C 7 S Val( 2S) 1.19372 -0.01460 165 C 7 S Ryd( 3S) 0.01961 0.63648 166 C 7 S Ryd( 4S) 0.00044 1.71815 167 C 7 S Ryd( 5S) 0.00001 22.44928 168 C 7 px Val( 2p) 0.96446 0.19506 169 C 7 px Ryd( 4p) 0.00525 1.18263 170 C 7 px Ryd( 3p) 0.00035 0.71409 171 C 7 px Ryd( 5p) 0.00013 3.71816 172 C 7 py Val( 2p) 1.44850 0.11572 173 C 7 py Ryd( 4p) 0.00794 0.91771 174 C 7 py Ryd( 3p) 0.00021 0.69734 175 C 7 py Ryd( 5p) 0.00006 3.60362 176 C 7 pz Val( 2p) 0.73854 0.12628 177 C 7 pz Ryd( 4p) 0.00100 0.80098 178 C 7 pz Ryd( 3p) 0.00030 0.51595 179 C 7 pz Ryd( 5p) 0.00003 3.00921 180 C 7 dxy Ryd( 3d) 0.00263 2.00657 181 C 7 dxy Ryd( 4d) 0.00037 4.00155 182 C 7 dxz Ryd( 3d) 0.00026 1.29085 183 C 7 dxz Ryd( 4d) 0.00019 3.59656 184 C 7 dyz Ryd( 3d) 0.00233 1.24670 185 C 7 dyz Ryd( 4d) 0.00006 3.59226 186 C 7 dx2y2 Ryd( 3d) 0.00364 1.88581 187 C 7 dx2y2 Ryd( 4d) 0.00047 3.98758 188 C 7 dz2 Ryd( 3d) 0.00390 1.63908 189 C 7 dz2 Ryd( 4d) 0.00001 3.72871 190 N 8 S Cor( 1S) 1.99946 -13.98250 191 N 8 S Val( 2S) 1.39323 -0.41591 192 N 8 S Ryd( 4S) 0.00029 1.91285 193 N 8 S Ryd( 3S) 0.00011 0.98741 194 N 8 S Ryd( 5S) 0.00000 35.27598 195 N 8 px Val( 2p) 1.38411 -0.05241 196 N 8 px Ryd( 3p) 0.00451 0.63516 197 N 8 px Ryd( 4p) 0.00072 0.93975 198 N 8 px Ryd( 5p) 0.00005 4.59847 199 N 8 py Val( 2p) 1.32582 -0.04846 200 N 8 py Ryd( 3p) 0.00365 0.72849 201 N 8 py Ryd( 4p) 0.00065 0.92800 202 N 8 py Ryd( 5p) 0.00004 4.63453 203 N 8 pz Val( 2p) 1.70968 -0.07573 204 N 8 pz Ryd( 3p) 0.00792 0.52136 205 N 8 pz Ryd( 4p) 0.00025 0.86184 206 N 8 pz Ryd( 5p) 0.00002 4.13684 207 N 8 dxy Ryd( 3d) 0.00263 1.85218 208 N 8 dxy Ryd( 4d) 0.00003 5.23131 209 N 8 dxz Ryd( 3d) 0.00376 1.66214 210 N 8 dxz Ryd( 4d) 0.00006 5.13256 211 N 8 dyz Ryd( 3d) 0.00223 1.45707 212 N 8 dyz Ryd( 4d) 0.00002 5.01066 213 N 8 dx2y2 Ryd( 3d) 0.00035 1.65857 214 N 8 dx2y2 Ryd( 4d) 0.00013 5.18463 215 N 8 dz2 Ryd( 3d) 0.00352 1.57073 216 N 8 dz2 Ryd( 4d) 0.00005 5.05610 217 H 9 S Val( 1S) 0.66020 0.21053 218 H 9 S Ryd( 2S) 0.00106 0.76865 219 H 9 S Ryd( 3S) 0.00034 2.43474 220 H 9 px Ryd( 2p) 0.00024 2.64991 221 H 9 py Ryd( 2p) 0.00022 2.25586 222 H 9 pz Ryd( 2p) 0.00043 2.42575 223 H 10 S Val( 1S) 0.62745 0.24195 224 H 10 S Ryd( 2S) 0.00681 0.54288 225 H 10 S Ryd( 3S) 0.00034 2.31514 226 H 10 px Ryd( 2p) 0.00024 2.43140 227 H 10 py Ryd( 2p) 0.00018 2.78236 228 H 10 pz Ryd( 2p) 0.00032 2.14844 229 H 11 S Val( 1S) 0.82440 0.17327 230 H 11 S Ryd( 2S) 0.00134 1.39737 231 H 11 S Ryd( 3S) 0.00019 1.91825 232 H 11 px Ryd( 2p) 0.00044 3.00791 233 H 11 py Ryd( 2p) 0.00007 2.73324 234 H 11 pz Ryd( 2p) 0.00024 2.08408 235 H 12 S Val( 1S) 0.82047 0.17605 236 H 12 S Ryd( 2S) 0.00080 1.19651 237 H 12 S Ryd( 3S) 0.00015 2.12622 238 H 12 px Ryd( 2p) 0.00009 2.72679 239 H 12 py Ryd( 2p) 0.00040 2.98910 240 H 12 pz Ryd( 2p) 0.00023 2.05603 241 H 13 S Val( 1S) 0.80430 0.19397 242 H 13 S Ryd( 2S) 0.00119 1.42530 243 H 13 S Ryd( 3S) 0.00016 1.93936 244 H 13 px Ryd( 2p) 0.00026 2.88088 245 H 13 py Ryd( 2p) 0.00027 2.89385 246 H 13 pz Ryd( 2p) 0.00023 2.08743 247 F 14 S Cor( 1S) 1.99991 -24.28982 248 F 14 S Val( 2S) 1.85164 -1.15073 249 F 14 S Ryd( 3S) 0.00106 1.00697 250 F 14 S Ryd( 4S) 0.00031 2.45017 251 F 14 S Ryd( 5S) 0.00000 66.75140 252 F 14 px Val( 2p) 1.92573 -0.28292 253 F 14 px Ryd( 3p) 0.00138 0.73586 254 F 14 px Ryd( 4p) 0.00005 1.76862 255 F 14 px Ryd( 5p) 0.00002 6.20415 256 F 14 py Val( 2p) 1.84765 -0.28683 257 F 14 py Ryd( 3p) 0.00070 0.67766 258 F 14 py Ryd( 4p) 0.00009 1.80944 259 F 14 py Ryd( 5p) 0.00002 6.16603 260 F 14 pz Val( 2p) 1.74563 -0.29338 261 F 14 pz Ryd( 3p) 0.00074 0.69234 262 F 14 pz Ryd( 4p) 0.00014 1.83383 263 F 14 pz Ryd( 5p) 0.00003 6.12360 264 F 14 dxy Ryd( 3d) 0.00062 2.38868 265 F 14 dxy Ryd( 4d) 0.00001 9.29670 266 F 14 dxz Ryd( 3d) 0.00104 2.54302 267 F 14 dxz Ryd( 4d) 0.00001 9.37469 268 F 14 dyz Ryd( 3d) 0.00152 2.76752 269 F 14 dyz Ryd( 4d) 0.00002 9.48865 270 F 14 dx2y2 Ryd( 3d) 0.00063 2.39847 271 F 14 dx2y2 Ryd( 4d) 0.00001 9.30064 272 F 14 dz2 Ryd( 3d) 0.00156 2.67498 273 F 14 dz2 Ryd( 4d) 0.00002 9.45201 274 F 15 S Cor( 1S) 1.99992 -24.30021 275 F 15 S Val( 2S) 1.85543 -1.15797 276 F 15 S Ryd( 3S) 0.00138 1.04654 277 F 15 S Ryd( 4S) 0.00015 2.55149 278 F 15 S Ryd( 5S) 0.00000 66.74701 279 F 15 px Val( 2p) 1.83758 -0.29588 280 F 15 px Ryd( 3p) 0.00104 0.71586 281 F 15 px Ryd( 4p) 0.00008 1.86156 282 F 15 px Ryd( 5p) 0.00002 6.14022 283 F 15 py Val( 2p) 1.75353 -0.29979 284 F 15 py Ryd( 3p) 0.00092 0.63107 285 F 15 py Ryd( 4p) 0.00018 1.90125 286 F 15 py Ryd( 5p) 0.00002 6.15311 287 F 15 pz Val( 2p) 1.94772 -0.29061 288 F 15 pz Ryd( 3p) 0.00088 0.55508 289 F 15 pz Ryd( 4p) 0.00007 1.82968 290 F 15 pz Ryd( 5p) 0.00001 6.13462 291 F 15 dxy Ryd( 3d) 0.00148 2.83428 292 F 15 dxy Ryd( 4d) 0.00002 9.51467 293 F 15 dxz Ryd( 3d) 0.00064 2.31835 294 F 15 dxz Ryd( 4d) 0.00001 9.25476 295 F 15 dyz Ryd( 3d) 0.00094 2.43528 296 F 15 dyz Ryd( 4d) 0.00001 9.33330 297 F 15 dx2y2 Ryd( 3d) 0.00137 2.58446 298 F 15 dx2y2 Ryd( 4d) 0.00001 9.41646 299 F 15 dz2 Ryd( 3d) 0.00054 2.46651 300 F 15 dz2 Ryd( 4d) 0.00001 9.32764 301 F 16 S Cor( 1S) 1.99991 -24.29032 302 F 16 S Val( 2S) 1.85256 -1.15088 303 F 16 S Ryd( 3S) 0.00106 1.01774 304 F 16 S Ryd( 4S) 0.00030 2.42361 305 F 16 S Ryd( 5S) 0.00000 66.75506 306 F 16 px Val( 2p) 1.92716 -0.28294 307 F 16 px Ryd( 3p) 0.00140 0.72494 308 F 16 px Ryd( 4p) 0.00005 1.76845 309 F 16 px Ryd( 5p) 0.00002 6.21035 310 F 16 py Val( 2p) 1.85171 -0.28662 311 F 16 py Ryd( 3p) 0.00072 0.67052 312 F 16 py Ryd( 4p) 0.00009 1.80314 313 F 16 py Ryd( 5p) 0.00002 6.17066 314 F 16 pz Val( 2p) 1.74153 -0.29349 315 F 16 pz Ryd( 3p) 0.00075 0.68340 316 F 16 pz Ryd( 4p) 0.00014 1.83451 317 F 16 pz Ryd( 5p) 0.00003 6.13165 318 F 16 dxy Ryd( 3d) 0.00059 2.38152 319 F 16 dxy Ryd( 4d) 0.00001 9.29298 320 F 16 dxz Ryd( 3d) 0.00105 2.54343 321 F 16 dxz Ryd( 4d) 0.00001 9.37572 322 F 16 dyz Ryd( 3d) 0.00152 2.76212 323 F 16 dyz Ryd( 4d) 0.00002 9.48617 324 F 16 dx2y2 Ryd( 3d) 0.00061 2.39171 325 F 16 dx2y2 Ryd( 4d) 0.00001 9.29706 326 F 16 dz2 Ryd( 3d) 0.00157 2.68340 327 F 16 dz2 Ryd( 4d) 0.00002 9.45551 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 6 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 N 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 1.08435 1.99900 2.86238 0.05427 4.91565 C 2 -0.23445 1.99887 4.20813 0.02744 6.23445 C 3 -0.25478 1.99904 4.23262 0.02312 6.25478 C 4 -0.24776 1.99914 4.22579 0.02283 6.24776 C 5 -0.27640 1.99900 4.25483 0.02257 6.27640 C 6 0.08617 1.99896 3.88525 0.02962 5.91383 C 7 -0.39343 1.99902 4.34522 0.04919 6.39343 N 8 -0.84329 1.99946 5.81284 0.03099 7.84329 H 9 0.33750 0.00000 0.66020 0.00230 0.66250 H 10 0.36467 0.00000 0.62745 0.00788 0.63533 H 11 0.17332 0.00000 0.82440 0.00227 0.82668 H 12 0.17786 0.00000 0.82047 0.00167 0.82214 H 13 0.19359 0.00000 0.80430 0.00211 0.80641 F 14 -0.38052 1.99991 7.37064 0.00997 9.38052 F 15 -0.40396 1.99992 7.39426 0.00978 9.40396 F 16 -0.38287 1.99991 7.37296 0.01000 9.38287 ======================================================================= * Total * -1.00000 21.99224 59.70173 0.30603 82.00000 Natural Population -------------------------------------------------------- Core 21.99224 ( 99.9647% of 22) Valence 59.70173 ( 99.5029% of 60) Natural Minimal Basis 81.69397 ( 99.6268% of 82) Natural Rydberg Basis 0.30603 ( 0.3732% of 82) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.81)2p( 2.05)3d( 0.01)4p( 0.03) C 2 [core]2S( 0.92)2p( 3.29)3d( 0.01)4p( 0.02) C 3 [core]2S( 0.94)2p( 3.29)4p( 0.01) C 4 [core]2S( 0.94)2p( 3.29)4p( 0.01) C 5 [core]2S( 0.94)2p( 3.31)4p( 0.01) C 6 [core]2S( 0.87)2p( 3.01)3S( 0.01)4p( 0.02) C 7 [core]2S( 1.19)2p( 3.15)3S( 0.02)3d( 0.01)4p( 0.01) N 8 [core]2S( 1.39)2p( 4.42)3p( 0.02)3d( 0.01) H 9 1S( 0.66) H 10 1S( 0.63)2S( 0.01) H 11 1S( 0.82) H 12 1S( 0.82) H 13 1S( 0.80) F 14 [core]2S( 1.85)2p( 5.52)3d( 0.01) F 15 [core]2S( 1.86)2p( 5.54) F 16 [core]2S( 1.85)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 77.89101 4.10899 11 18 0 12 7 7 0.45 2(2) 1.90 77.88975 4.11025 11 18 0 12 6 7 0.45 3(3) 1.90 77.88975 4.11025 11 18 0 12 6 7 0.45 4(4) 1.90 77.89101 4.10899 11 18 0 12 7 7 0.45 5(1) 1.80 78.37890 3.62110 11 16 0 14 3 4 0.45 6(2) 1.80 78.37890 3.62110 11 16 0 14 3 4 0.45 7(1) 1.70 79.05077 2.94923 11 17 0 13 2 4 0.43 8(2) 1.70 79.00712 2.99288 11 17 0 13 2 4 0.45 9(3) 1.70 79.05077 2.94923 11 17 0 13 2 4 0.43 10(1) 1.60 80.15333 1.84667 11 19 0 11 0 4 0.41 11(2) 1.60 79.49994 2.50006 11 18 0 12 1 4 0.45 12(3) 1.60 80.15333 1.84667 11 19 0 11 0 4 0.41 13(1) 1.50 80.15333 1.84667 11 19 0 11 0 4 0.41 14(2) 1.50 79.49994 2.50006 11 18 0 12 1 4 0.45 15(3) 1.50 80.15333 1.84667 11 19 0 11 0 4 0.41 16(1) 1.60 80.15333 1.84667 11 19 0 11 0 4 0.41 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 21.99226 ( 99.965% of 22) Valence Lewis 58.16107 ( 96.935% of 60) ================== ============================ Total Lewis 80.15333 ( 97.748% of 82) ----------------------------------------------------- Valence non-Lewis 1.65604 ( 2.020% of 82) Rydberg non-Lewis 0.19062 ( 0.232% of 82) ================== ============================ Total non-Lewis 1.84667 ( 2.252% of 82) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98580) BD ( 1) C 1 - C 2 ( 51.73%) 0.7193* C 1 s( 39.16%)p 1.55( 60.80%)d 0.00( 0.03%) -0.0002 -0.6257 -0.0117 -0.0046 -0.0019 0.7556 0.0104 -0.0059 0.0075 -0.1921 -0.0035 -0.0009 -0.0013 0.0030 -0.0002 0.0001 -0.0000 0.0070 -0.0045 -0.0001 0.0001 0.0001 0.0000 -0.0104 0.0088 0.0046 -0.0075 ( 48.27%) 0.6947* C 2 s( 24.88%)p 3.01( 74.97%)d 0.01( 0.14%) 0.0002 -0.4987 -0.0122 -0.0035 0.0003 -0.8445 -0.0147 -0.0045 0.0008 0.1903 -0.0074 0.0028 -0.0001 -0.0038 -0.0002 0.0000 -0.0000 0.0117 0.0054 -0.0007 -0.0000 -0.0000 0.0002 -0.0249 -0.0115 0.0225 0.0013 2. (1.99370) BD ( 1) C 1 - F 14 ( 26.71%) 0.5168* C 1 s( 20.65%)p 3.83( 78.99%)d 0.02( 0.36%) -0.0000 0.4543 -0.0105 -0.0033 -0.0015 0.2564 -0.0185 -0.0000 -0.0000 -0.4816 0.0141 0.0041 0.0033 -0.7006 0.0245 0.0087 0.0013 -0.0150 0.0063 -0.0265 0.0050 0.0420 -0.0135 -0.0068 0.0043 0.0236 -0.0065 ( 73.29%) 0.8561* F 14 s( 27.43%)p 2.64( 72.45%)d 0.00( 0.12%) 0.0000 0.5236 -0.0104 0.0055 -0.0002 -0.2521 -0.0002 0.0001 0.0011 0.4587 -0.0083 0.0019 -0.0015 0.6710 -0.0124 0.0026 -0.0022 -0.0088 -0.0010 -0.0129 -0.0015 0.0263 0.0027 -0.0071 -0.0006 0.0157 0.0017 3. (1.99393) BD ( 1) C 1 - F 15 ( 26.15%) 0.5114* C 1 s( 19.53%)p 4.10( 80.13%)d 0.02( 0.33%) -0.0001 0.4419 -0.0077 -0.0047 -0.0016 0.5458 -0.0233 -0.0022 -0.0042 0.7089 -0.0098 -0.0098 -0.0074 -0.0026 0.0002 0.0001 -0.0000 0.0448 -0.0146 -0.0002 -0.0000 -0.0002 0.0000 -0.0121 0.0019 -0.0302 0.0080 ( 73.85%) 0.8593* F 15 s( 27.28%)p 2.66( 72.60%)d 0.00( 0.12%) 0.0000 0.5221 -0.0113 0.0045 -0.0002 -0.5214 0.0053 -0.0007 0.0021 -0.6737 0.0144 -0.0023 0.0021 0.0023 -0.0000 0.0000 -0.0000 0.0286 0.0028 -0.0001 -0.0000 -0.0001 -0.0000 -0.0090 -0.0006 -0.0169 -0.0018 4. (1.99364) BD ( 1) C 1 - F 16 ( 26.68%) 0.5165* C 1 s( 20.56%)p 3.85( 79.08%)d 0.02( 0.36%) -0.0000 0.4533 -0.0100 -0.0032 -0.0014 0.2524 -0.0182 0.0001 -0.0004 -0.4727 0.0140 0.0040 0.0035 0.7088 -0.0248 -0.0088 -0.0014 -0.0145 0.0060 0.0265 -0.0049 -0.0415 0.0134 -0.0066 0.0040 0.0247 -0.0068 ( 73.32%) 0.8563* F 16 s( 27.31%)p 2.66( 72.56%)d 0.00( 0.13%) 0.0000 0.5225 -0.0101 0.0056 -0.0002 -0.2484 -0.0002 0.0001 0.0011 0.4501 -0.0080 0.0018 -0.0015 -0.6790 0.0124 -0.0026 0.0023 -0.0085 -0.0010 0.0128 0.0015 -0.0262 -0.0026 -0.0068 -0.0006 0.0165 0.0017 5. (1.97302) BD ( 1) C 2 - C 3 ( 50.41%) 0.7100* C 2 s( 36.32%)p 1.75( 63.61%)d 0.00( 0.07%) -0.0001 0.6027 -0.0044 -0.0018 -0.0001 -0.1807 -0.0080 -0.0017 -0.0036 0.7764 -0.0179 0.0042 0.0017 0.0142 -0.0004 0.0001 0.0000 -0.0020 -0.0059 0.0001 -0.0002 0.0013 0.0003 -0.0099 -0.0145 -0.0191 -0.0031 ( 49.59%) 0.7042* C 3 s( 35.55%)p 1.81( 64.36%)d 0.00( 0.09%) 0.0001 0.5962 -0.0040 -0.0003 0.0012 0.2436 -0.0291 -0.0003 -0.0005 -0.7636 0.0048 0.0150 -0.0016 -0.0126 -0.0003 0.0003 -0.0001 -0.0012 -0.0075 0.0003 -0.0003 0.0011 0.0001 -0.0139 -0.0101 -0.0241 0.0017 6. (1.96253) BD ( 1) C 2 - C 7 ( 55.25%) 0.7433* C 2 s( 38.63%)p 1.59( 61.26%)d 0.00( 0.11%) -0.0000 0.6215 -0.0070 -0.0015 0.0001 -0.5021 -0.0200 -0.0062 -0.0047 -0.5994 0.0210 -0.0036 0.0003 -0.0201 0.0001 0.0001 0.0000 0.0094 0.0125 -0.0001 0.0003 0.0005 0.0001 -0.0039 -0.0027 -0.0280 0.0007 ( 44.75%) 0.6690* C 7 s( 34.70%)p 1.87( 65.03%)d 0.01( 0.28%) -0.0001 0.5831 0.0834 0.0029 -0.0001 0.5720 -0.0388 -0.0020 0.0011 0.5669 -0.0091 -0.0095 0.0011 -0.0024 -0.0002 -0.0006 -0.0000 0.0249 0.0135 0.0002 -0.0001 0.0007 -0.0001 -0.0239 -0.0026 -0.0372 -0.0004 7. (1.60270) BD ( 2) C 2 - C 7 ( 63.59%) 0.7975* C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0001 0.0022 0.0001 -0.0006 -0.0000 -0.0108 -0.0001 -0.0005 -0.0000 -0.0224 -0.0013 -0.0001 0.0000 0.9995 0.0066 -0.0132 0.0001 0.0002 0.0002 0.0063 -0.0083 -0.0014 -0.0034 -0.0001 0.0001 0.0005 -0.0002 ( 36.41%) 0.6034* C 7 s( 0.01%)p99.99( 99.68%)d27.71( 0.31%) -0.0004 0.0103 -0.0024 0.0012 -0.0001 -0.0038 -0.0009 -0.0009 0.0003 -0.0022 -0.0004 0.0000 0.0004 0.9978 -0.0331 0.0080 -0.0039 -0.0003 -0.0002 -0.0157 0.0085 0.0525 0.0075 0.0001 0.0003 0.0006 0.0002 8. (1.97661) BD ( 1) C 3 - C 4 ( 49.92%) 0.7065* C 3 s( 35.98%)p 1.78( 63.91%)d 0.00( 0.11%) 0.0000 0.5996 -0.0159 -0.0040 -0.0003 -0.7658 0.0160 0.0111 -0.0020 0.2237 -0.0456 0.0062 -0.0012 -0.0026 -0.0007 0.0002 -0.0001 -0.0043 -0.0065 0.0006 -0.0001 0.0005 -0.0004 0.0156 0.0104 -0.0264 0.0029 ( 50.08%) 0.7077* C 4 s( 36.38%)p 1.75( 63.50%)d 0.00( 0.12%) 0.0001 0.6031 -0.0116 -0.0020 0.0003 0.7798 -0.0319 -0.0106 0.0018 -0.1562 -0.0329 0.0110 -0.0021 0.0118 -0.0009 -0.0001 -0.0001 -0.0126 -0.0047 0.0006 -0.0000 0.0005 -0.0004 0.0106 0.0117 -0.0269 0.0011 9. (1.73951) BD ( 2) C 3 - C 4 ( 49.47%) 0.7033* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0018 0.0001 -0.0000 -0.0001 -0.0111 -0.0004 -0.0002 0.0000 -0.0214 0.0000 -0.0002 -0.0002 0.9991 0.0230 0.0239 -0.0003 0.0001 0.0002 -0.0076 -0.0117 0.0003 -0.0012 0.0001 0.0000 0.0003 -0.0006 ( 50.53%) 0.7109* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0013 0.0005 0.0003 0.0001 -0.0172 -0.0005 -0.0001 0.0003 -0.0155 -0.0000 -0.0003 -0.0001 0.9991 0.0259 0.0200 0.0006 -0.0001 -0.0001 0.0068 0.0090 -0.0014 -0.0075 0.0001 -0.0002 0.0005 -0.0002 10. (1.97831) BD ( 1) C 3 - H 13 ( 59.85%) 0.7736* C 3 s( 28.33%)p 2.53( 71.63%)d 0.00( 0.04%) -0.0004 0.5321 0.0134 0.0047 -0.0007 0.5923 0.0014 -0.0036 -0.0030 0.6041 0.0075 -0.0010 -0.0005 0.0205 0.0003 0.0001 0.0000 0.0148 0.0116 0.0007 0.0003 0.0005 0.0003 0.0021 -0.0017 -0.0083 -0.0042 ( 40.15%) 0.6336* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0022 0.0007 -0.0144 -0.0148 -0.0005 11. (1.97618) BD ( 1) C 4 - C 5 ( 49.95%) 0.7067* C 4 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0000 0.5992 -0.0122 -0.0022 -0.0001 -0.5737 0.0451 0.0045 -0.0003 -0.5549 -0.0106 0.0157 -0.0029 -0.0177 0.0009 0.0003 0.0001 0.0143 0.0128 0.0008 0.0003 0.0010 0.0003 -0.0069 0.0009 -0.0257 0.0007 ( 50.05%) 0.7075* C 5 s( 35.97%)p 1.78( 63.92%)d 0.00( 0.11%) -0.0001 0.5996 -0.0154 -0.0033 0.0000 0.5241 0.0113 -0.0121 0.0023 0.6014 -0.0457 -0.0016 -0.0010 0.0210 -0.0007 -0.0008 -0.0000 0.0153 0.0120 0.0020 -0.0003 0.0011 0.0002 0.0041 -0.0022 -0.0269 0.0026 12. (1.97998) BD ( 1) C 4 - H 12 ( 58.98%) 0.7680* C 4 s( 27.58%)p 2.62( 72.38%)d 0.00( 0.04%) -0.0004 0.5247 0.0196 0.0042 -0.0003 -0.2420 -0.0037 0.0010 0.0006 0.8155 0.0107 -0.0006 -0.0026 0.0091 0.0003 0.0001 0.0000 -0.0066 -0.0075 -0.0001 -0.0001 0.0002 0.0002 -0.0105 -0.0114 -0.0058 -0.0054 ( 41.02%) 0.6405* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0009 0.0008 0.0057 -0.0201 -0.0001 13. (1.97520) BD ( 1) C 5 - C 6 ( 50.30%) 0.7092* C 5 s( 36.43%)p 1.74( 63.48%)d 0.00( 0.09%) 0.0000 0.6035 -0.0030 0.0012 0.0015 0.1954 0.0242 -0.0101 0.0024 -0.7714 0.0268 0.0130 -0.0014 0.0037 0.0007 -0.0005 0.0002 -0.0127 -0.0052 0.0003 -0.0002 -0.0009 0.0003 -0.0105 -0.0105 -0.0232 0.0003 ( 49.70%) 0.7050* C 6 s( 35.79%)p 1.79( 64.14%)d 0.00( 0.07%) 0.0000 0.5980 0.0156 -0.0027 0.0009 -0.2556 0.0187 -0.0005 0.0007 0.7587 0.0083 -0.0077 0.0013 0.0044 0.0014 -0.0003 -0.0003 -0.0150 -0.0055 -0.0008 0.0002 0.0002 -0.0006 -0.0160 -0.0057 -0.0140 0.0014 14. (1.68627) BD ( 2) C 5 - C 6 ( 53.16%) 0.7291* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 -0.0039 0.0027 0.0001 -0.0001 -0.0287 -0.0028 -0.0010 -0.0001 -0.0058 -0.0028 -0.0008 0.0002 0.9988 0.0282 0.0202 0.0031 -0.0005 0.0006 0.0109 0.0032 -0.0103 -0.0049 -0.0004 -0.0000 0.0032 -0.0010 ( 46.84%) 0.6844* C 6 s( 0.01%)p99.99( 99.96%)d 2.33( 0.03%) 0.0000 0.0024 0.0107 0.0020 0.0002 -0.0153 -0.0092 0.0003 -0.0006 -0.0127 -0.0009 0.0012 0.0003 0.9994 0.0104 0.0166 0.0023 0.0014 -0.0015 0.0035 -0.0023 0.0148 0.0068 -0.0000 0.0007 0.0016 -0.0011 15. (1.97897) BD ( 1) C 5 - H 11 ( 58.90%) 0.7674* C 5 s( 27.46%)p 2.64( 72.49%)d 0.00( 0.04%) 0.0004 -0.5239 -0.0134 -0.0020 0.0015 0.8273 0.0087 -0.0041 -0.0028 -0.1999 -0.0004 -0.0013 0.0003 0.0206 -0.0024 -0.0009 -0.0002 0.0042 0.0070 0.0008 -0.0013 0.0005 0.0000 -0.0120 -0.0115 0.0080 0.0039 ( 41.10%) 0.6411* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0027 -0.0008 -0.0205 0.0047 -0.0012 16. (1.96703) BD ( 1) C 6 - C 7 ( 54.77%) 0.7401* C 6 s( 38.07%)p 1.62( 61.85%)d 0.00( 0.09%) 0.0001 0.6169 -0.0048 0.0115 -0.0007 0.7498 0.0145 -0.0116 0.0002 -0.2345 0.0297 0.0010 0.0018 0.0072 -0.0001 -0.0000 -0.0003 -0.0077 -0.0064 0.0007 -0.0008 0.0004 0.0000 0.0130 0.0062 -0.0217 0.0097 ( 45.23%) 0.6725* C 7 s( 32.81%)p 2.04( 66.87%)d 0.01( 0.32%) -0.0002 0.5688 0.0673 -0.0031 0.0002 -0.7903 0.0400 0.0065 -0.0009 0.2051 0.0192 -0.0056 0.0007 -0.0082 0.0009 -0.0007 0.0002 -0.0339 -0.0072 0.0003 0.0001 0.0004 -0.0003 0.0148 0.0115 -0.0402 0.0002 17. (1.99175) BD ( 1) C 6 - N 8 ( 39.25%) 0.6265* C 6 s( 25.91%)p 2.86( 74.00%)d 0.00( 0.09%) -0.0002 0.5086 -0.0145 -0.0161 -0.0003 -0.6091 0.0212 0.0078 0.0023 -0.6063 0.0226 0.0034 0.0007 -0.0179 0.0064 -0.0004 0.0022 0.0176 0.0150 -0.0016 0.0039 0.0000 0.0024 0.0045 -0.0011 -0.0170 0.0001 ( 60.75%) 0.7794* N 8 s( 35.96%)p 1.78( 63.85%)d 0.01( 0.19%) 0.0001 0.5996 -0.0043 -0.0016 0.0003 0.5360 -0.0094 -0.0065 0.0003 0.5921 -0.0178 -0.0114 0.0016 0.0045 0.0027 -0.0049 -0.0023 0.0301 0.0028 0.0074 0.0004 0.0152 -0.0010 0.0014 -0.0002 -0.0266 -0.0000 18. (1.98440) BD ( 1) N 8 - H 9 ( 67.11%) 0.8192* N 8 s( 22.93%)p 3.35( 76.82%)d 0.01( 0.25%) -0.0003 0.4788 0.0061 0.0027 -0.0005 -0.6797 0.0351 -0.0061 0.0001 0.1284 0.0030 -0.0055 0.0013 0.5370 -0.0055 0.0081 -0.0005 -0.0097 -0.0010 -0.0412 -0.0027 0.0140 -0.0005 0.0040 0.0052 0.0204 -0.0002 ( 32.89%) 0.5735* H 9 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0033 0.0009 0.0104 -0.0042 -0.0145 19. (1.98937) BD ( 1) N 8 - H 10 ( 68.94%) 0.8303* N 8 s( 24.14%)p 3.13( 75.62%)d 0.01( 0.24%) 0.0002 -0.4913 0.0016 0.0045 0.0003 -0.3241 -0.0011 0.0047 0.0004 0.7894 -0.0380 -0.0065 -0.0001 -0.1628 -0.0053 0.0026 0.0016 0.0293 0.0032 -0.0131 -0.0005 0.0324 -0.0010 0.0069 0.0049 0.0153 0.0006 ( 31.06%) 0.5573* H 10 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0118 -0.0006 0.0129 -0.0112 0.0064 20. (1.99901) CR ( 1) C 1 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 -0.0000 -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. (1.99887) CR ( 1) C 2 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 0.0000 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 22. (1.99904) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0003 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. (1.99915) CR ( 1) C 4 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 24. (1.99901) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0003 -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 25. (1.99896) CR ( 1) C 6 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 26. (1.99901) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0001 -0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0004 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 27. (1.99946) CR ( 1) N 8 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 -0.0002 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 28. (1.99991) CR ( 1) F 14 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0001 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 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 -0.0000 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 30. (1.99991) CR ( 1) F 16 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 -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. (1.85255) LP ( 1) C 7 s( 33.67%)p 1.96( 66.10%)d 0.01( 0.23%) 0.0004 0.5764 -0.0667 0.0012 0.0001 0.2029 0.0043 -0.0059 0.0010 -0.7859 -0.0463 -0.0042 -0.0007 -0.0069 0.0019 0.0016 0.0002 0.0186 -0.0026 0.0011 -0.0001 -0.0016 0.0003 0.0346 -0.0041 0.0265 0.0004 32. (1.89825) LP ( 1) N 8 s( 16.81%)p 4.94( 83.03%)d 0.01( 0.15%) 0.0003 0.4100 0.0014 0.0027 0.0003 -0.3764 -0.0243 -0.0018 0.0021 -0.0695 -0.0028 -0.0092 0.0018 -0.8249 -0.0508 -0.0050 -0.0011 -0.0044 0.0003 -0.0242 0.0031 -0.0029 -0.0004 -0.0027 0.0005 -0.0299 0.0045 33. (1.98961) LP ( 1) F 14 s( 72.52%)p 0.38( 27.48%)d 0.00( 0.00%) -0.0002 0.8516 0.0054 -0.0030 0.0001 0.1325 0.0013 -0.0020 0.0003 -0.2813 0.0037 0.0035 -0.0008 -0.4219 0.0038 0.0051 -0.0011 0.0009 0.0003 0.0013 0.0005 -0.0048 -0.0009 0.0013 0.0002 -0.0028 -0.0005 34. (1.95806) LP ( 2) F 14 s( 0.05%)p99.99( 99.88%)d 1.53( 0.07%) 0.0000 0.0207 0.0048 0.0024 0.0000 0.9209 0.0049 0.0002 0.0007 -0.0750 -0.0022 0.0017 0.0005 0.3810 0.0042 -0.0002 0.0000 0.0138 -0.0005 0.0165 -0.0005 0.0053 -0.0005 -0.0041 0.0001 0.0138 -0.0008 35. (1.94120) LP ( 3) F 14 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0000 0.0008 0.0036 0.0014 -0.0000 0.2647 -0.0017 0.0017 0.0008 0.8389 0.0041 0.0008 0.0006 -0.4746 -0.0025 -0.0002 -0.0003 -0.0023 0.0003 0.0092 -0.0003 0.0111 -0.0006 -0.0154 0.0008 -0.0187 0.0009 36. (1.99018) LP ( 1) F 15 s( 72.64%)p 0.38( 27.36%)d 0.00( 0.00%) -0.0002 0.8523 0.0065 -0.0021 0.0001 0.3457 -0.0010 -0.0041 0.0008 0.3924 -0.0052 -0.0045 0.0013 -0.0017 0.0000 0.0000 -0.0000 -0.0050 -0.0009 0.0000 0.0000 0.0001 -0.0000 0.0006 0.0002 0.0027 0.0006 37. (1.96305) LP ( 2) F 15 s( 0.08%)p99.99( 99.86%)d 0.76( 0.06%) -0.0000 0.0284 -0.0032 -0.0018 -0.0000 -0.7795 -0.0031 -0.0001 0.0000 0.6252 0.0028 0.0019 0.0011 -0.0067 -0.0001 0.0001 0.0000 0.0064 -0.0003 0.0000 0.0000 0.0002 -0.0000 0.0240 -0.0010 0.0014 -0.0004 38. (1.94921) LP ( 3) F 15 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) -0.0000 0.0004 -0.0001 -0.0000 0.0000 -0.0035 0.0002 -0.0001 -0.0000 0.0064 0.0000 0.0000 -0.0000 0.9996 0.0069 -0.0000 0.0006 -0.0001 0.0000 -0.0173 0.0011 -0.0204 0.0009 0.0002 -0.0000 0.0002 -0.0000 39. (1.98967) LP ( 1) F 16 s( 72.63%)p 0.38( 27.37%)d 0.00( 0.00%) -0.0002 0.8522 0.0053 -0.0030 0.0001 0.1269 0.0012 -0.0020 0.0003 -0.2749 0.0036 0.0035 -0.0008 0.4266 -0.0037 -0.0052 0.0011 0.0008 0.0003 -0.0013 -0.0005 0.0048 0.0008 0.0012 0.0002 -0.0029 -0.0005 40. (1.95858) LP ( 2) F 16 s( 0.06%)p99.99( 99.87%)d 1.22( 0.07%) 0.0000 0.0234 0.0043 0.0022 0.0000 0.9232 0.0049 0.0002 0.0007 -0.0815 -0.0023 0.0017 0.0005 -0.3738 -0.0041 0.0001 -0.0000 0.0135 -0.0005 -0.0168 0.0005 -0.0049 0.0004 -0.0040 0.0001 0.0137 -0.0008 41. (1.94181) LP ( 3) F 16 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) -0.0000 0.0009 0.0034 0.0014 -0.0000 0.2628 -0.0016 0.0017 0.0008 0.8451 0.0040 0.0008 0.0007 0.4647 0.0023 0.0002 0.0003 -0.0024 0.0003 -0.0091 0.0003 -0.0116 0.0006 -0.0151 0.0008 -0.0184 0.0009 42. (0.01346) RY*( 1) C 1 s( 0.05%)p99.99( 95.23%)d93.02( 4.72%) -0.0000 -0.0069 0.0176 -0.0121 0.0011 0.0044 0.1215 -0.0180 -0.0027 0.0289 0.9668 -0.0128 -0.0071 0.0019 0.0385 0.0016 0.0001 -0.0185 0.0134 -0.0004 0.0005 0.0145 0.0016 0.0738 0.0246 0.1998 0.0230 43. (0.01252) RY*( 2) C 1 s( 0.00%)p 1.00( 86.36%)d 0.16( 13.64%) 0.0000 0.0001 0.0062 -0.0012 -0.0004 0.0006 0.0123 -0.0007 -0.0005 0.0015 0.0366 0.0014 0.0004 -0.0577 -0.9177 -0.1283 -0.0130 -0.0033 0.0008 0.0757 -0.0156 -0.3601 -0.0199 0.0062 0.0013 0.0165 0.0007 44. (0.01029) RY*( 3) C 1 s( 11.14%)p 7.50( 83.52%)d 0.48( 5.34%) 0.0000 0.0349 0.3268 0.0485 -0.0317 0.0251 0.9056 -0.0019 -0.0152 -0.0019 -0.1183 -0.0026 0.0099 0.0002 0.0095 -0.0001 0.0007 -0.1237 0.0005 0.0007 0.0001 0.0008 -0.0004 0.1770 -0.0134 -0.0810 0.0041 45. (0.00411) RY*( 4) C 1 s( 52.51%)p 0.27( 14.22%)d 0.63( 33.27%) -0.0000 -0.0043 0.7200 -0.0810 0.0068 0.0024 -0.1465 -0.2731 0.0016 0.0111 -0.0728 0.2000 -0.0198 -0.0011 0.0125 -0.0127 -0.0040 0.1302 0.0394 0.0094 0.0012 -0.0081 -0.0012 -0.2986 -0.0054 0.4717 0.0490 46. (0.00382) RY*( 5) C 1 s( 7.06%)p 2.53( 17.84%)d10.64( 75.10%) 0.0000 0.0009 0.2601 -0.0503 0.0206 -0.0127 0.0001 -0.1272 -0.0022 -0.0457 0.1715 -0.3585 0.0450 -0.0005 -0.0011 -0.0017 -0.0004 0.2837 -0.0753 0.0047 -0.0000 -0.0159 -0.0023 -0.4664 -0.0836 -0.6618 -0.0457 47. (0.00329) RY*( 6) C 1 s( 0.03%)p99.99( 35.59%)d99.99( 64.38%) -0.0000 0.0000 0.0164 -0.0057 0.0008 -0.0004 0.0016 -0.0074 0.0007 0.0003 0.0036 0.0043 0.0005 0.0433 -0.3876 0.4381 0.1084 0.0040 -0.0003 -0.1565 0.0251 0.7834 0.0688 -0.0145 -0.0011 -0.0017 0.0005 48. (0.00235) RY*( 7) C 1 s( 0.00%)p 1.00( 0.53%)d99.99( 99.47%) -0.0000 -0.0000 0.0045 0.0026 0.0001 -0.0003 0.0007 -0.0082 0.0015 -0.0002 0.0018 0.0009 0.0003 0.0243 0.0009 0.0549 0.0404 0.0073 0.0006 -0.9621 -0.1285 -0.2199 -0.0635 0.0003 -0.0005 0.0044 0.0013 49. (0.00147) RY*( 8) C 1 s( 0.21%)p 7.67( 1.62%)d99.99( 98.17%) -0.0000 -0.0016 0.0397 0.0210 -0.0098 0.0127 -0.0606 0.0093 0.0152 0.0378 0.0456 0.0793 0.0475 0.0003 0.0010 -0.0039 -0.0029 -0.8914 -0.0230 -0.0069 0.0004 -0.0026 -0.0015 -0.4103 -0.0322 -0.0993 -0.0846 50. (0.00074) RY*( 9) C 1 s( 29.15%)p 0.74( 21.62%)d 1.69( 49.23%) 0.0000 -0.0049 0.5393 0.0112 -0.0236 0.0189 -0.3558 0.2743 0.0223 -0.0071 0.0485 -0.0868 0.0595 0.0005 -0.0014 -0.0016 -0.0020 -0.1890 -0.0722 -0.0037 0.0011 0.0038 -0.0023 0.5974 0.1027 -0.2810 -0.0697 51. (0.00015) RY*(10) C 1 s( 5.39%)p13.61( 73.34%)d 3.95( 21.27%) -0.0000 -0.0048 0.0326 0.1202 0.1958 0.0072 -0.0003 0.2574 -0.2924 0.0080 -0.0606 -0.5518 0.5214 0.0009 -0.0026 -0.0200 -0.0343 -0.0512 0.1019 -0.0083 0.0080 0.0185 -0.0105 -0.0755 -0.0869 0.2873 0.3214 52. (0.00008) RY*(11) C 1 s( 4.36%)p17.30( 75.40%)d 4.64( 20.24%) 53. (0.00006) RY*(12) C 1 s( 0.66%)p99.99( 74.12%)d38.03( 25.21%) 54. (0.00002) RY*(13) C 1 s( 12.36%)p 5.49( 67.82%)d 1.60( 19.83%) 55. (0.00001) RY*(14) C 1 s( 0.68%)p 8.08( 5.51%)d99.99( 93.80%) 56. (0.00000) RY*(15) C 1 s( 85.71%)p 0.12( 10.28%)d 0.05( 4.01%) 57. (0.00001) RY*(16) C 1 s( 0.01%)p 1.00( 10.06%)d 8.94( 89.93%) 58. (0.00001) RY*(17) C 1 s( 81.95%)p 0.13( 10.96%)d 0.09( 7.09%) 59. (0.00000) RY*(18) C 1 s( 0.01%)p 1.00( 2.16%)d45.32( 97.83%) 60. (0.00001) RY*(19) C 1 s( 0.00%)p 1.00( 91.06%)d 0.10( 8.94%) 61. (0.00000) RY*(20) C 1 s( 0.35%)p98.98( 34.17%)d99.99( 65.48%) 62. (0.00001) RY*(21) C 1 s( 8.37%)p 9.37( 78.41%)d 1.58( 13.22%) 63. (0.00001) RY*(22) C 1 s( 0.10%)p99.99( 11.17%)d99.99( 88.73%) 64. (0.00740) RY*( 1) C 2 s( 0.38%)p99.99( 97.92%)d 4.41( 1.69%) -0.0000 -0.0116 -0.0201 0.0553 0.0159 0.0098 -0.4986 0.0142 -0.0723 0.0267 0.8455 0.0138 -0.0955 0.0020 -0.0121 -0.0013 -0.0042 -0.0558 0.0460 -0.0025 0.0018 0.0028 0.0058 0.1050 0.0118 -0.0218 0.0050 65. (0.00667) RY*( 2) C 2 s( 8.26%)p 9.57( 79.05%)d 1.54( 12.69%) -0.0000 0.0010 0.2851 -0.0361 -0.0040 0.0225 -0.7747 -0.0516 -0.0533 -0.0135 -0.4253 -0.0321 0.0389 -0.0007 -0.0257 0.0034 -0.0019 -0.0755 0.1157 0.0015 -0.0008 -0.0011 0.0023 -0.2035 -0.1892 0.1714 -0.0350 66. (0.00263) RY*( 3) C 2 s( 0.00%)p 1.00( 82.15%)d 0.22( 17.85%) -0.0000 -0.0002 0.0037 -0.0020 0.0001 0.0002 -0.0246 -0.0097 -0.0032 0.0008 -0.0011 0.0010 -0.0035 -0.0124 0.8855 -0.1909 -0.0057 -0.0043 0.0072 0.3482 -0.1666 -0.1517 -0.0800 0.0030 -0.0038 0.0006 -0.0057 67. (0.00142) RY*( 4) C 2 s( 10.00%)p 1.15( 11.46%)d 7.85( 78.54%) 0.0000 0.0196 0.3082 -0.0622 -0.0285 0.0125 0.1735 -0.0937 0.0671 -0.0035 0.2535 -0.0067 0.0809 -0.0003 -0.0072 0.0059 -0.0095 0.4944 -0.2486 0.0427 -0.0161 0.0138 0.0155 -0.5023 -0.1792 0.4264 -0.1019 68. (0.00106) RY*( 5) C 2 s( 62.66%)p 0.16( 10.03%)d 0.44( 27.31%) 0.0000 -0.0023 0.7899 0.0468 0.0212 -0.0236 0.2473 0.1007 0.0107 0.0039 0.0888 0.0572 -0.0988 -0.0009 -0.0656 -0.0362 -0.0420 -0.2576 0.1826 0.1838 -0.0278 0.0648 0.0945 0.2593 -0.2237 -0.0712 0.0584 69. (0.00097) RY*( 6) C 2 s( 5.58%)p 2.01( 11.19%)d14.92( 83.23%) -0.0000 -0.0035 0.2239 -0.0712 0.0245 -0.0042 0.0232 -0.0317 -0.0116 0.0025 0.0155 -0.0145 -0.0039 0.0039 0.2484 0.1440 0.1652 0.1188 -0.0082 -0.7243 0.0998 -0.3031 -0.3804 0.1649 -0.1137 -0.0817 0.0089 70. (0.00088) RY*( 7) C 2 s( 3.03%)p 3.37( 10.23%)d28.60( 86.73%) 0.0000 0.0180 -0.0141 0.1672 -0.0431 -0.0021 0.1586 -0.1124 0.0954 -0.0023 0.0791 0.1019 -0.1814 0.0007 0.0634 0.0274 0.0341 -0.6016 0.2490 -0.1830 0.0262 -0.0679 -0.0875 -0.4293 0.2624 0.3626 -0.1111 71. (0.00040) RY*( 8) C 2 s( 3.80%)p 3.23( 12.26%)d22.11( 83.94%) -0.0000 -0.0233 0.1930 0.0026 -0.0136 0.0095 -0.0420 -0.1059 0.0876 0.0062 -0.0017 -0.0383 -0.3161 0.0007 0.0087 0.0170 -0.0093 0.1860 0.1036 0.0010 -0.0039 0.0296 0.0102 -0.4859 0.2861 -0.6773 0.1282 72. (0.00022) RY*( 9) C 2 s( 1.14%)p52.65( 60.01%)d34.09( 38.85%) 0.0000 0.0050 -0.0653 0.0766 -0.0353 0.0048 0.0427 -0.3938 0.2188 0.0109 -0.0052 -0.5800 -0.2366 -0.0004 -0.0032 -0.0523 0.0060 0.2440 0.4858 0.0202 0.0439 0.0659 0.0341 0.2148 -0.0448 0.1638 -0.1009 73. (0.00023) RY*(10) C 2 s( 0.09%)p99.99( 34.29%)d99.99( 65.62%) 0.0000 0.0010 0.0261 0.0054 0.0143 -0.0018 -0.0150 -0.0223 0.0270 0.0001 -0.0080 -0.0036 0.0295 0.0076 0.2882 0.5069 -0.0208 -0.0034 -0.0303 -0.2875 -0.1967 0.2397 0.6857 0.0437 0.0588 0.0285 0.0042 74. (0.00020) RY*(11) C 2 s( 12.71%)p 0.81( 10.29%)d 6.06( 77.00%) 0.0000 0.0089 0.2370 0.2613 0.0510 -0.0153 -0.1148 -0.0619 0.2121 0.0073 -0.0639 0.0671 0.1315 -0.0006 -0.1128 0.0051 -0.0443 0.1745 -0.1354 0.0896 -0.0513 -0.4642 0.1159 0.2420 0.6334 0.1389 -0.0513 75. (0.00019) RY*(12) C 2 s( 4.42%)p 1.49( 6.57%)d20.13( 89.01%) 0.0000 0.0041 0.1492 0.1455 0.0281 -0.0089 -0.0709 -0.0204 0.0976 0.0029 -0.0365 0.0845 0.1063 -0.0006 0.1373 -0.0803 0.0747 0.0827 -0.1049 -0.0766 0.1155 0.7692 -0.3290 0.1419 0.3540 0.0851 -0.0223 76. (0.00009) RY*(13) C 2 s( 0.65%)p99.99( 71.90%)d42.30( 27.45%) 77. (0.00007) RY*(14) C 2 s( 2.48%)p22.62( 56.03%)d16.75( 41.50%) 78. (0.00004) RY*(15) C 2 s( 20.18%)p 1.66( 33.47%)d 2.30( 46.35%) 79. (0.00002) RY*(16) C 2 s( 1.49%)p42.73( 63.67%)d23.38( 34.84%) 80. (0.00002) RY*(17) C 2 s( 16.01%)p 4.11( 65.88%)d 1.13( 18.11%) 81. (0.00002) RY*(18) C 2 s( 41.72%)p 0.78( 32.68%)d 0.61( 25.60%) 82. (0.00000) RY*(19) C 2 s( 0.57%)p99.99( 57.60%)d73.42( 41.83%) 83. (0.00001) RY*(20) C 2 s( 7.65%)p11.17( 85.48%)d 0.90( 6.87%) 84. (0.00000) RY*(21) C 2 s( 96.21%)p 0.01( 0.86%)d 0.03( 2.93%) 85. (0.00000) RY*(22) C 2 s( 1.13%)p 6.33( 7.15%)d81.11( 91.72%) 86. (0.00660) RY*( 1) C 3 s( 1.35%)p65.47( 88.67%)d 7.37( 9.98%) 0.0000 -0.0193 0.1140 -0.0007 0.0128 0.0140 -0.6694 0.0618 0.0132 0.0139 -0.6494 0.1043 -0.0191 0.0011 -0.0347 -0.0042 -0.0019 0.1261 -0.2882 -0.0000 -0.0056 -0.0040 -0.0025 0.0052 0.0007 0.0264 0.0055 87. (0.00324) RY*( 2) C 3 s( 5.62%)p16.56( 93.06%)d 0.24( 1.33%) -0.0000 -0.0072 0.2016 -0.1241 -0.0085 0.0337 0.6417 -0.2151 -0.0512 -0.0232 -0.6685 0.1060 0.0603 0.0023 -0.0780 -0.0184 -0.0045 -0.0919 0.0542 -0.0161 0.0087 -0.0165 -0.0009 -0.0104 -0.0206 0.0259 0.0076 88. (0.00258) RY*( 3) C 3 s( 0.03%)p99.99( 87.93%)d99.99( 12.04%) 0.0000 0.0006 -0.0025 0.0154 0.0070 -0.0032 -0.0331 0.0126 0.0049 0.0014 0.0814 -0.0113 -0.0048 0.0264 -0.8962 -0.2537 -0.0548 -0.0021 0.0018 -0.1984 0.0931 -0.2634 0.0421 -0.0062 0.0053 -0.0307 0.0136 89. (0.00114) RY*( 4) C 3 s( 55.26%)p 0.19( 10.76%)d 0.62( 33.99%) -0.0000 0.0083 0.7380 -0.0885 0.0044 -0.0194 -0.2126 -0.0664 0.1336 0.0016 0.0983 -0.1716 0.0168 -0.0010 0.0120 0.0134 -0.0037 -0.4524 0.2870 -0.0078 -0.0067 0.0228 -0.0016 -0.1343 0.1666 -0.0487 0.0634 90. (0.00060) RY*( 5) C 3 s( 0.58%)p39.92( 22.96%)d99.99( 76.46%) 0.0000 0.0003 0.0533 0.0538 0.0042 -0.0056 -0.0105 -0.1770 0.1045 0.0020 0.0550 0.1083 -0.0652 -0.0116 -0.1864 0.3214 -0.1733 0.0373 -0.0312 -0.3742 -0.4586 0.5304 0.3031 0.1231 -0.1526 0.0145 -0.0038 91. (0.00058) RY*( 6) C 3 s( 5.66%)p 9.17( 51.88%)d 7.51( 42.46%) 0.0000 0.0017 0.2216 0.0863 0.0034 -0.0171 -0.0361 -0.4897 0.3364 0.0033 0.1503 0.2612 -0.2308 0.0036 0.0681 -0.1112 0.0566 0.1180 -0.0983 0.1374 0.1497 -0.1888 -0.0956 0.3267 -0.4561 -0.0087 0.0105 92. (0.00027) RY*( 7) C 3 s( 0.37%)p99.99( 52.48%)d99.99( 47.15%) -0.0000 0.0020 0.0529 0.0299 -0.0025 0.0182 0.1012 0.6482 0.1679 -0.0119 -0.0982 -0.0425 -0.2327 -0.0003 -0.0061 0.0092 0.0015 -0.2564 0.0639 -0.0080 -0.0069 -0.0244 0.0155 0.5718 -0.1662 0.1545 -0.1495 93. (0.00023) RY*( 8) C 3 s( 14.80%)p 3.04( 44.94%)d 2.72( 40.25%) 0.0000 -0.0150 -0.1331 0.3607 -0.0037 0.0026 -0.0558 0.1503 -0.0444 0.0181 -0.0166 0.6009 0.2433 0.0004 0.0027 0.0254 0.0133 -0.4430 0.1240 0.0142 0.0174 -0.0098 -0.0133 -0.2384 -0.2656 -0.2501 -0.0129 94. (0.00016) RY*( 9) C 3 s( 16.55%)p 1.46( 24.20%)d 3.58( 59.25%) -0.0000 0.0217 0.3675 0.1650 -0.0519 -0.0220 0.0876 0.1762 -0.0092 -0.0065 0.1479 0.2420 0.3494 -0.0005 0.0016 -0.0004 0.0093 0.3186 -0.1113 -0.0268 0.0207 -0.0303 0.0174 -0.1592 0.0006 0.5894 -0.3217 95. (0.00008) RY*(10) C 3 s( 17.28%)p 1.06( 18.25%)d 3.73( 64.47%) 96. (0.00005) RY*(11) C 3 s( 13.17%)p 2.03( 26.72%)d 4.56( 60.11%) 97. (0.00005) RY*(12) C 3 s( 0.33%)p55.24( 18.05%)d99.99( 81.62%) 98. (0.00003) RY*(13) C 3 s( 0.34%)p64.19( 21.63%)d99.99( 78.04%) 99. (0.00003) RY*(14) C 3 s( 7.82%)p 1.33( 10.43%)d10.45( 81.75%) 100. (0.00001) RY*(15) C 3 s( 8.70%)p 7.23( 62.86%)d 3.27( 28.44%) 101. (0.00000) RY*(16) C 3 s( 0.01%)p 1.00( 17.61%)d 4.68( 82.38%) 102. (0.00001) RY*(17) C 3 s( 6.80%)p11.18( 75.96%)d 2.54( 17.24%) 103. (0.00001) RY*(18) C 3 s( 0.04%)p99.99( 44.63%)d99.99( 55.33%) 104. (0.00000) RY*(19) C 3 s( 0.01%)p 1.00( 91.63%)d 0.09( 8.36%) 105. (0.00001) RY*(20) C 3 s( 51.71%)p 0.61( 31.53%)d 0.32( 16.76%) 106. (0.00000) RY*(21) C 3 s( 93.41%)p 0.02( 1.61%)d 0.05( 4.97%) 107. (0.00000) RY*(22) C 3 s( 0.31%)p 7.60( 2.35%)d99.99( 97.34%) 108. (0.00669) RY*( 1) C 4 s( 0.83%)p99.99( 86.07%)d15.84( 13.10%) -0.0000 0.0235 0.0660 0.0555 0.0166 0.0061 -0.2868 0.0150 0.0023 -0.0298 0.8688 -0.1431 0.0419 -0.0010 0.0130 0.0053 0.0031 0.1061 -0.1608 0.0079 -0.0029 0.0047 0.0016 0.1792 -0.2480 -0.0067 -0.0114 109. (0.00224) RY*( 2) C 4 s( 0.19%)p99.99( 99.54%)d 1.37( 0.27%) 0.0000 -0.0007 0.0436 0.0049 0.0049 -0.0482 -0.8908 0.2339 0.1867 -0.0151 -0.2886 0.0707 0.0622 0.0023 -0.1305 -0.0226 -0.0050 0.0247 -0.0006 0.0084 -0.0081 -0.0389 0.0071 -0.0107 0.0139 0.0043 -0.0047 110. (0.00200) RY*( 3) C 4 s( 0.21%)p99.99( 83.93%)d77.12( 15.87%) 0.0000 0.0006 0.0414 -0.0183 -0.0018 0.0056 0.1225 -0.0321 -0.0356 0.0004 0.0460 0.0001 0.0004 0.0276 -0.8638 -0.2626 -0.0634 0.0165 -0.0070 0.0809 -0.0038 -0.3749 0.1042 0.0078 -0.0144 -0.0079 0.0034 111. (0.00134) RY*( 4) C 4 s( 60.28%)p 0.11( 6.33%)d 0.55( 33.39%) -0.0000 0.0056 0.7543 -0.1833 0.0139 0.0044 0.0911 -0.0294 -0.0225 -0.0106 -0.2105 -0.0063 0.0860 -0.0015 0.0398 0.0124 -0.0018 0.2810 -0.0930 -0.0229 -0.0276 0.0175 -0.0171 0.4420 -0.1626 0.1348 -0.0665 112. (0.00050) RY*( 5) C 4 s( 0.14%)p36.41( 5.17%)d99.99( 94.69%) -0.0000 0.0012 -0.0221 0.0293 0.0083 0.0019 0.0322 0.1511 -0.0292 0.0018 -0.0186 0.0001 -0.0233 -0.0072 -0.1249 0.1018 -0.0078 -0.0681 0.0935 0.5075 0.7143 0.3489 0.1275 0.1341 -0.0798 0.0570 0.0016 113. (0.00042) RY*( 6) C 4 s( 0.27%)p99.99( 38.57%)d99.99( 61.16%) -0.0000 0.0034 -0.0026 0.0519 0.0031 0.0082 0.0144 0.4515 -0.3887 -0.0002 0.0196 0.1094 -0.1313 0.0015 0.0283 0.0016 0.0094 -0.3108 0.5429 -0.1291 -0.1549 -0.1023 -0.0051 0.2027 -0.3389 0.0983 -0.0594 114. (0.00017) RY*( 7) C 4 s( 42.25%)p 0.55( 23.22%)d 0.82( 34.53%) -0.0000 -0.0120 0.4996 0.4036 -0.0992 0.0072 -0.0467 -0.0520 -0.1916 -0.0076 0.1562 0.3791 0.0675 -0.0013 0.0859 -0.0872 0.0539 -0.0297 0.1598 0.0140 0.1423 -0.0702 0.0908 -0.3663 0.2301 -0.3007 0.0878 115. (0.00010) RY*( 8) C 4 s( 23.51%)p 1.15( 27.11%)d 2.10( 49.37%) 0.0000 -0.0116 -0.1127 0.4705 0.0304 -0.0004 0.0969 0.1043 0.2199 0.0159 0.0085 0.2282 -0.0937 0.0017 -0.2209 0.2655 -0.1484 0.1903 0.0633 -0.0009 -0.2376 0.2664 -0.2302 0.4194 0.2031 -0.2322 -0.0446 116. (0.00008) RY*( 9) C 4 s( 9.47%)p 3.55( 33.62%)d 6.01( 56.91%) 117. (0.00006) RY*(10) C 4 s( 21.82%)p 1.30( 28.45%)d 2.28( 49.73%) 118. (0.00003) RY*(11) C 4 s( 5.56%)p 6.19( 34.42%)d10.80( 60.02%) 119. (0.00004) RY*(12) C 4 s( 16.64%)p 3.50( 58.27%)d 1.51( 25.08%) 120. (0.00003) RY*(13) C 4 s( 0.23%)p32.25( 7.35%)d99.99( 92.42%) 121. (0.00004) RY*(14) C 4 s( 1.00%)p19.09( 19.12%)d79.74( 79.88%) 122. (0.00002) RY*(15) C 4 s( 1.57%)p43.20( 67.95%)d19.38( 30.47%) 123. (0.00000) RY*(16) C 4 s( 0.03%)p99.99( 94.39%)d99.99( 5.58%) 124. (0.00000) RY*(17) C 4 s( 10.32%)p 5.22( 53.90%)d 3.47( 35.78%) 125. (0.00000) RY*(18) C 4 s( 0.03%)p99.99( 6.64%)d99.99( 93.33%) 126. (0.00000) RY*(19) C 4 s( 93.42%)p 0.04( 3.76%)d 0.03( 2.82%) 127. (0.00000) RY*(20) C 4 s( 0.34%)p99.99( 61.68%)d99.99( 37.98%) 128. (0.00001) RY*(21) C 4 s( 11.27%)p 5.19( 58.44%)d 2.69( 30.29%) 129. (0.00000) RY*(22) C 4 s( 0.73%)p 3.03( 2.21%)d99.99( 97.06%) 130. (0.00650) RY*( 1) C 5 s( 0.67%)p99.99( 89.35%)d14.96( 9.98%) -0.0000 -0.0183 0.0757 -0.0236 0.0070 -0.0214 0.9269 -0.1062 0.0027 0.0080 -0.1238 0.0565 -0.0523 0.0022 -0.0347 0.0112 -0.0073 -0.0442 0.1093 -0.0179 0.0073 -0.0029 -0.0014 0.1346 -0.2583 0.0263 0.0032 131. (0.00343) RY*( 2) C 5 s( 6.09%)p14.86( 90.53%)d 0.55( 3.38%) -0.0000 -0.0063 0.2373 -0.0667 0.0095 -0.0108 -0.0957 0.0305 0.0578 -0.0436 -0.9168 0.1190 0.0934 -0.0089 0.1609 -0.0001 0.0211 0.1069 -0.0532 0.0211 -0.0286 -0.0098 0.0042 -0.1180 0.0447 0.0470 -0.0043 132. (0.00150) RY*( 3) C 5 s( 0.85%)p99.99( 87.06%)d14.14( 12.09%) 0.0000 0.0012 0.0877 -0.0289 -0.0052 0.0054 0.0699 -0.0740 -0.0090 0.0080 0.1656 -0.1176 -0.0469 -0.0256 0.8730 0.2270 0.0469 0.0879 0.0046 -0.3008 0.0757 0.0451 -0.0131 -0.1045 0.0606 0.0115 -0.0051 133. (0.00108) RY*( 4) C 5 s( 39.81%)p 0.49( 19.44%)d 1.02( 40.74%) 0.0000 0.0081 0.6252 -0.0844 0.0095 0.0101 0.1484 -0.0190 -0.0666 0.0093 0.1740 -0.2811 -0.0757 0.0057 -0.2227 -0.0476 -0.0226 0.2207 -0.0144 0.0646 -0.0022 -0.0097 0.0075 -0.4917 0.3298 0.0581 -0.0167 134. (0.00067) RY*( 5) C 5 s( 4.92%)p 4.69( 23.06%)d14.63( 72.02%) 0.0000 0.0019 0.2011 0.0925 0.0142 0.0084 -0.0448 0.1789 -0.0765 0.0020 -0.0132 0.1542 -0.0021 0.0099 -0.2014 0.3045 -0.1825 -0.0797 -0.0641 -0.3671 0.3866 0.4866 0.4203 0.0901 -0.0391 -0.0271 0.0413 135. (0.00053) RY*( 6) C 5 s( 20.83%)p 1.92( 39.92%)d 1.88( 39.25%) 0.0000 0.0038 0.4201 0.1774 0.0191 0.0163 -0.0998 0.0934 -0.1224 0.0132 0.1495 0.4562 -0.3539 -0.0038 0.0730 -0.0438 0.0465 0.1955 -0.3917 0.0806 -0.1139 -0.1466 -0.1361 0.2326 -0.2840 0.0593 -0.0562 136. (0.00032) RY*( 7) C 5 s( 7.67%)p 2.94( 22.54%)d 9.10( 69.79%) 0.0000 0.0085 0.2765 0.0089 -0.0090 0.0165 -0.0306 0.3092 -0.1018 0.0052 0.0073 0.0122 0.2306 -0.0060 -0.0875 0.2390 0.0066 -0.4558 0.2038 -0.3029 0.0316 -0.4114 -0.3917 0.1394 0.0879 0.0775 -0.0081 137. (0.00020) RY*( 8) C 5 s( 6.64%)p 7.64( 50.67%)d 6.43( 42.69%) -0.0000 0.0067 0.2118 -0.1294 0.0688 0.0061 -0.1332 0.1802 0.1366 -0.0223 -0.0820 -0.5651 -0.3324 -0.0014 0.0208 -0.0195 0.0053 0.1266 0.2734 0.0902 -0.0319 0.0454 0.0736 0.5412 -0.1253 0.0270 0.1010 138. (0.00010) RY*( 9) C 5 s( 8.76%)p 2.90( 25.38%)d 7.51( 65.86%) 139. (0.00009) RY*(10) C 5 s( 9.10%)p 0.99( 9.04%)d 8.99( 81.86%) 140. (0.00005) RY*(11) C 5 s( 8.56%)p 6.71( 57.40%)d 3.98( 34.04%) 141. (0.00004) RY*(12) C 5 s( 4.38%)p10.41( 45.57%)d11.44( 50.05%) 142. (0.00001) RY*(13) C 5 s( 3.27%)p 6.92( 22.61%)d22.69( 74.12%) 143. (0.00001) RY*(14) C 5 s( 16.60%)p 3.31( 54.88%)d 1.72( 28.51%) 144. (0.00001) RY*(15) C 5 s( 60.57%)p 0.53( 32.36%)d 0.12( 7.07%) 145. (0.00001) RY*(16) C 5 s( 22.64%)p 1.65( 37.23%)d 1.77( 40.13%) 146. (0.00000) RY*(17) C 5 s( 0.16%)p99.99( 61.62%)d99.99( 38.23%) 147. (0.00000) RY*(18) C 5 s( 2.22%)p 3.26( 7.25%)d40.70( 90.53%) 148. (0.00000) RY*(19) C 5 s( 0.52%)p99.99( 93.45%)d11.53( 6.03%) 149. (0.00000) RY*(20) C 5 s( 73.75%)p 0.22( 15.98%)d 0.14( 10.27%) 150. (0.00000) RY*(21) C 5 s( 0.43%)p31.00( 13.18%)d99.99( 86.40%) 151. (0.00000) RY*(22) C 5 s( 1.70%)p 0.95( 1.62%)d56.80( 96.68%) 152. (0.00916) RY*( 1) C 6 s( 35.98%)p 1.53( 55.05%)d 0.25( 8.97%) 0.0000 0.0011 0.5985 -0.0378 -0.0108 0.0004 0.5692 -0.2172 0.0053 -0.0249 -0.4076 -0.0814 0.0703 -0.0023 -0.0260 0.0168 -0.0075 -0.1675 -0.1531 0.0010 -0.0040 0.0218 -0.0124 -0.0056 0.0286 0.1623 -0.1018 153. (0.00708) RY*( 2) C 6 s( 13.52%)p 6.13( 82.85%)d 0.27( 3.63%) 0.0000 -0.0349 0.3549 0.0865 0.0235 -0.0063 0.2185 0.0256 0.0749 0.0024 0.8759 0.0435 -0.0098 -0.0022 0.0711 -0.0113 0.0015 -0.0016 -0.1412 -0.0002 0.0112 -0.0058 0.0319 -0.0861 0.0621 0.0583 -0.0221 154. (0.00293) RY*( 3) C 6 s( 27.31%)p 2.42( 66.09%)d 0.24( 6.60%) 0.0000 0.0268 0.5210 0.0265 -0.0176 -0.0077 -0.6892 -0.0555 0.1197 -0.0178 -0.0164 -0.1008 0.0999 -0.0096 -0.3743 -0.0651 -0.0574 -0.0520 -0.0233 0.0979 -0.0902 0.1256 -0.0025 -0.0056 -0.1098 0.0974 -0.0875 155. (0.00162) RY*( 4) C 6 s( 3.72%)p 5.03( 18.74%)d20.82( 77.54%) 0.0000 0.0063 0.0088 0.1910 -0.0252 -0.0014 -0.1022 0.0480 -0.2106 -0.0126 0.0535 -0.0631 0.0223 -0.0018 0.3003 0.1763 0.0387 -0.5334 0.2264 -0.1994 -0.0221 -0.2530 -0.1039 -0.0154 -0.4900 0.2181 -0.1913 156. (0.00095) RY*( 5) C 6 s( 4.44%)p11.71( 52.00%)d 9.81( 43.56%) -0.0000 -0.0015 -0.1103 0.1779 0.0248 -0.0032 0.1816 0.0464 -0.0496 0.0016 0.0565 0.1385 -0.0812 0.0114 -0.6467 0.1614 -0.0949 -0.0407 0.2118 -0.3176 -0.2973 -0.1183 -0.3681 -0.0712 0.1782 0.0358 -0.1106 157. (0.00055) RY*( 6) C 6 s( 7.86%)p 5.35( 42.09%)d 6.37( 50.05%) -0.0000 -0.0081 -0.1613 0.2292 -0.0039 -0.0005 0.2758 0.1267 -0.0928 0.0035 0.0673 -0.0479 0.1683 0.0085 -0.2918 -0.4415 -0.0691 -0.1101 0.2407 0.4604 -0.0158 0.2741 0.1225 0.1139 -0.3344 0.0518 -0.0253 158. (0.00048) RY*( 7) C 6 s( 18.01%)p 0.79( 14.17%)d 3.76( 67.82%) 0.0000 -0.0005 0.2235 0.3608 0.0009 -0.0052 -0.0462 0.1275 0.1414 0.0004 -0.0844 0.0318 -0.1928 0.0004 0.1941 -0.0202 0.1411 -0.0271 0.3290 0.4397 0.1215 -0.2689 -0.3836 0.0923 0.3002 -0.1778 0.1069 159. (0.00044) RY*( 8) C 6 s( 6.09%)p 0.99( 6.03%)d14.43( 87.88%) 0.0000 -0.0082 0.1941 0.1521 0.0027 -0.0027 0.0071 0.0346 0.0182 0.0058 -0.0166 0.0878 -0.2091 -0.0085 0.0182 0.0620 -0.0526 -0.1554 0.4536 -0.3724 0.0877 0.3131 0.4886 0.2583 0.1545 -0.2206 0.1629 160. (0.00027) RY*( 9) C 6 s( 14.17%)p 0.84( 11.84%)d 5.22( 73.99%) -0.0000 0.0167 0.0457 0.3650 0.0783 0.0034 0.0313 0.1731 0.1148 0.0141 -0.0607 0.0118 0.1683 -0.0058 0.0845 0.1820 0.0406 0.5984 0.0079 -0.1467 0.0716 -0.0024 0.0214 0.4012 -0.1481 0.3654 -0.1955 161. (0.00020) RY*(10) C 6 s( 31.26%)p 0.63( 19.54%)d 1.57( 49.19%) 0.0000 0.0054 0.0269 0.5552 -0.0602 -0.0040 -0.0540 0.0715 -0.1812 -0.0134 -0.1406 0.2036 0.2929 -0.0056 0.0826 -0.0002 -0.0235 0.0764 -0.1323 -0.0584 0.0098 0.0494 0.2072 -0.6297 0.1056 -0.1027 0.0389 162. (0.00011) RY*(11) C 6 s( 30.76%)p 1.65( 50.61%)d 0.61( 18.63%) 0.0000 -0.0047 -0.2205 0.4877 -0.1451 -0.0259 -0.0344 -0.5283 0.0449 -0.0035 0.0608 -0.4336 -0.1625 0.0007 -0.0597 0.0382 -0.0023 -0.1219 -0.3171 -0.0329 0.0102 0.0598 -0.0164 0.2053 0.0599 -0.0290 0.1390 163. (0.00005) RY*(12) C 6 s( 2.12%)p35.26( 74.61%)d11.00( 23.27%) 164. (0.00005) RY*(13) C 6 s( 2.24%)p15.05( 33.70%)d28.60( 64.06%) 165. (0.00002) RY*(14) C 6 s( 0.05%)p99.99( 14.26%)d99.99( 85.69%) 166. (0.00002) RY*(15) C 6 s( 2.76%)p29.51( 81.47%)d 5.71( 15.77%) 167. (0.00000) RY*(16) C 6 s( 0.06%)p99.99( 97.47%)d41.50( 2.47%) 168. (0.00001) RY*(17) C 6 s( 2.06%)p 7.44( 15.34%)d40.05( 82.59%) 169. (0.00001) RY*(18) C 6 s( 0.44%)p99.99( 86.73%)d28.83( 12.83%) 170. (0.00000) RY*(19) C 6 s( 95.86%)p 0.03( 2.93%)d 0.01( 1.21%) 171. (0.00001) RY*(20) C 6 s( 0.66%)p96.56( 64.03%)d53.24( 35.30%) 172. (0.00000) RY*(21) C 6 s( 0.00%)p 1.00( 6.58%)d14.19( 93.41%) 173. (0.00001) RY*(22) C 6 s( 0.83%)p 4.71( 3.91%)d99.99( 95.26%) 174. (0.00549) RY*( 1) C 7 s( 25.45%)p 2.36( 60.14%)d 0.57( 14.41%) -0.0000 -0.0053 0.5011 0.0577 0.0094 0.0223 -0.2244 0.0141 -0.0368 -0.1002 0.7322 -0.0457 0.0216 0.0014 -0.0105 0.0112 -0.0040 -0.1489 0.1256 0.0022 -0.0014 -0.0148 0.0056 -0.2479 0.2098 0.0163 -0.0130 175. (0.00274) RY*( 2) C 7 s( 3.94%)p23.45( 92.29%)d 0.96( 3.77%) -0.0000 -0.0080 0.1631 0.1118 -0.0142 0.0602 0.9252 -0.1806 -0.0576 -0.0065 0.1498 -0.0569 -0.0010 0.0022 -0.0248 0.0319 -0.0061 -0.1359 0.0976 0.0140 0.0055 -0.0370 0.0194 0.0601 -0.0638 0.0059 -0.0045 176. (0.00183) RY*( 3) C 7 s( 58.67%)p 0.66( 38.65%)d 0.05( 2.68%) -0.0000 -0.0478 0.7526 0.1338 0.0041 -0.0045 -0.0830 -0.0532 0.0811 -0.0696 -0.5889 -0.0172 0.1258 -0.0011 -0.0278 -0.0412 0.0023 -0.1361 0.0294 -0.0055 0.0284 0.0327 -0.0019 -0.0404 -0.0605 0.0137 0.0059 177. (0.00077) RY*( 4) C 7 s( 1.02%)p81.66( 83.03%)d15.70( 15.96%) 0.0000 0.0051 -0.0699 0.0725 -0.0004 0.0009 0.0082 0.0692 -0.0185 0.0020 -0.0021 0.0235 -0.0379 -0.0324 -0.8285 -0.3555 -0.0963 -0.0388 -0.0186 -0.0621 0.3419 0.0383 0.1662 -0.0707 0.0452 -0.0249 0.0161 178. (0.00063) RY*( 5) C 7 s( 43.30%)p 0.19( 8.13%)d 1.12( 48.57%) 0.0000 0.0152 -0.2618 0.6033 0.0169 -0.0069 0.0449 0.1374 -0.0762 0.0067 -0.1814 0.0056 -0.0211 0.0049 0.1162 0.0873 0.0016 -0.2228 0.0290 0.0180 -0.0232 -0.0500 -0.0036 -0.6029 0.2433 -0.0900 0.0313 179. (0.00036) RY*( 6) C 7 s( 13.85%)p 2.65( 36.65%)d 3.57( 49.50%) -0.0000 -0.0102 0.0211 0.3714 -0.0010 0.0182 -0.0577 0.4030 0.2973 0.0005 0.0986 0.0347 0.0401 0.0155 -0.0594 0.2931 -0.0991 -0.1399 0.0053 0.0985 0.0609 -0.3868 0.1673 0.4876 -0.0944 -0.1924 0.0251 180. (0.00029) RY*( 7) C 7 s( 4.49%)p 7.39( 33.16%)d13.89( 62.35%) -0.0000 -0.0051 -0.0530 0.2037 -0.0234 0.0194 0.0284 0.2273 0.2515 0.0009 0.0764 -0.1865 0.1109 -0.0222 0.0088 -0.3676 0.1638 -0.1815 -0.0051 -0.0978 -0.3094 0.5556 -0.2888 0.2515 0.0663 -0.1453 0.0658 181. (0.00021) RY*( 8) C 7 s( 4.81%)p 6.26( 30.13%)d13.51( 65.06%) -0.0000 -0.0072 0.0430 0.2139 -0.0220 -0.0067 0.0343 0.0243 0.0164 -0.0063 0.0731 -0.0034 0.1029 0.0049 0.4244 -0.3134 0.0699 0.3375 -0.0567 0.1038 0.6938 0.1349 0.0874 0.0758 0.0300 -0.0915 0.0223 182. (0.00014) RY*( 9) C 7 s( 7.80%)p 2.81( 21.91%)d 9.01( 70.29%) -0.0000 -0.0255 0.1190 0.2511 -0.0128 -0.0138 -0.0131 -0.1109 -0.4133 -0.0311 0.0102 -0.0283 0.0735 -0.0019 -0.1561 0.0612 -0.0170 0.5755 -0.0463 -0.1022 -0.2974 -0.0379 -0.0407 0.1091 0.0970 -0.4944 0.0420 183. (0.00011) RY*(10) C 7 s( 12.22%)p 0.53( 6.51%)d 6.65( 81.26%) 0.0000 0.0163 -0.0006 0.3472 0.0377 -0.0344 -0.0210 0.0086 0.2006 0.0214 0.0785 0.0987 0.0025 -0.0039 -0.0224 -0.0724 -0.0325 0.3830 0.2838 -0.4072 -0.1317 -0.0417 -0.0239 -0.0666 -0.3453 0.4899 -0.1904 184. (0.00009) RY*(11) C 7 s( 7.43%)p 9.51( 70.60%)d 2.96( 21.97%) 185. (0.00005) RY*(12) C 7 s( 3.30%)p25.72( 84.86%)d 3.59( 11.84%) 186. (0.00004) RY*(13) C 7 s( 5.83%)p 4.40( 25.63%)d11.76( 68.54%) 187. (0.00002) RY*(14) C 7 s( 0.80%)p65.46( 52.60%)d57.99( 46.59%) 188. (0.00002) RY*(15) C 7 s( 1.85%)p46.95( 86.68%)d 6.22( 11.48%) 189. (0.00002) RY*(16) C 7 s( 6.48%)p 4.54( 29.45%)d 9.88( 64.07%) 190. (0.00001) RY*(17) C 7 s( 2.78%)p 7.79( 21.67%)d27.17( 75.55%) 191. (0.00002) RY*(18) C 7 s( 11.20%)p 3.02( 33.86%)d 4.90( 54.94%) 192. (0.00001) RY*(19) C 7 s( 3.26%)p22.27( 72.55%)d 7.43( 24.20%) 193. (0.00000) RY*(20) C 7 s( 78.97%)p 0.06( 4.65%)d 0.21( 16.38%) 194. (0.00000) RY*(21) C 7 s( 0.06%)p35.82( 2.28%)d99.99( 97.66%) 195. (0.00000) RY*(22) C 7 s( 1.30%)p 5.32( 6.91%)d70.76( 91.80%) 196. (0.00377) RY*( 1) N 8 s( 2.45%)p37.59( 92.01%)d 2.26( 5.54%) -0.0000 0.0148 0.1265 -0.0907 0.0059 -0.0080 0.4410 -0.1310 -0.0345 -0.0027 -0.2219 0.1640 -0.0003 -0.0480 0.7892 -0.0692 0.0339 0.0257 -0.0200 -0.1309 -0.0622 -0.1601 -0.0465 -0.0456 -0.0469 0.0308 -0.0177 197. (0.00233) RY*( 2) N 8 s( 0.28%)p99.99( 93.76%)d21.62( 5.96%) 0.0000 0.0048 0.0339 0.0398 0.0002 -0.0202 -0.4962 0.2433 0.0242 0.0249 0.5902 -0.2073 -0.0193 -0.0042 0.4867 -0.0262 0.0364 0.0024 0.0172 -0.0606 -0.0809 -0.1558 -0.0086 0.0687 0.1406 0.0081 0.0118 198. (0.00103) RY*( 3) N 8 s( 6.63%)p11.06( 73.39%)d 3.01( 19.98%) 0.0000 -0.0069 0.2489 -0.0647 -0.0121 -0.0071 -0.4655 -0.6101 -0.0354 -0.0153 -0.2967 -0.1336 0.0821 0.0191 0.0806 0.1525 0.0259 -0.0340 0.0086 -0.0575 -0.0429 -0.0091 0.0028 0.4047 -0.0687 -0.1545 0.0309 199. (0.00028) RY*( 4) N 8 s( 14.59%)p 2.32( 33.79%)d 3.54( 51.62%) -0.0000 0.0012 0.3762 0.0569 0.0337 0.0295 0.3178 -0.1555 0.1021 0.0293 0.3720 -0.0615 0.1738 -0.0317 -0.0776 0.1454 -0.0073 -0.5617 0.0541 0.0168 -0.0103 0.1495 -0.0110 0.1986 -0.0068 0.3567 -0.0903 200. (0.00014) RY*( 5) N 8 s( 5.85%)p 4.89( 28.58%)d11.21( 65.57%) -0.0000 0.0135 0.1703 0.1711 0.0008 -0.0018 0.1219 0.2942 -0.3613 -0.0100 -0.0938 -0.1114 -0.0433 -0.0075 -0.0822 -0.1543 -0.0094 0.3054 0.0270 0.1673 -0.0749 -0.2527 0.1047 0.5768 -0.1700 0.2953 -0.0675 201. (0.00008) RY*( 6) N 8 s( 9.29%)p 8.10( 75.26%)d 1.66( 15.45%) 202. (0.00008) RY*( 7) N 8 s( 0.51%)p61.06( 30.91%)d99.99( 68.58%) 203. (0.00005) RY*( 8) N 8 s( 59.44%)p 0.15( 9.05%)d 0.53( 31.52%) 204. (0.00001) RY*( 9) N 8 s( 85.97%)p 0.09( 7.57%)d 0.08( 6.45%) 205. (0.00001) RY*(10) N 8 s( 1.03%)p88.15( 90.83%)d 7.90( 8.14%) 206. (0.00002) RY*(11) N 8 s( 2.55%)p10.70( 27.27%)d27.53( 70.18%) 207. (0.00000) RY*(12) N 8 s( 3.15%)p29.13( 91.67%)d 1.65( 5.19%) 208. (0.00001) RY*(13) N 8 s( 0.64%)p91.11( 58.02%)d64.91( 41.34%) 209. (0.00000) RY*(14) N 8 s( 3.05%)p 0.13( 0.40%)d31.65( 96.55%) 210. (0.00000) RY*(15) N 8 s( 2.07%)p 5.56( 11.50%)d41.79( 86.43%) 211. (0.00000) RY*(16) N 8 s( 0.23%)p 5.69( 1.34%)d99.99( 98.43%) 212. (0.00000) RY*(17) N 8 s( 99.54%)p 0.00( 0.41%)d 0.00( 0.05%) 213. (0.00000) RY*(18) N 8 s( 0.14%)p 9.77( 1.32%)d99.99( 98.54%) 214. (0.00000) RY*(19) N 8 s( 0.15%)p99.99( 92.71%)d46.47( 7.13%) 215. (0.00000) RY*(20) N 8 s( 0.98%)p 3.94( 3.85%)d97.41( 95.17%) 216. (0.00000) RY*(21) N 8 s( 1.30%)p58.03( 75.61%)d17.72( 23.08%) 217. (0.00000) RY*(22) N 8 s( 0.34%)p 4.10( 1.40%)d99.99( 98.26%) 218. (0.00113) RY*( 1) H 9 s( 94.18%)p 0.06( 5.82%) 0.0062 0.9703 -0.0138 -0.1870 -0.1143 0.1010 219. (0.00054) RY*( 2) H 9 s( 45.89%)p 1.18( 54.11%) 0.0050 0.0364 0.6764 0.3812 0.1443 0.6124 220. (0.00026) RY*( 3) H 9 s( 18.08%)p 4.53( 81.92%) -0.0022 0.1043 0.4122 -0.2041 0.7230 -0.5048 221. (0.00014) RY*( 4) H 9 s( 35.49%)p 1.82( 64.51%) -0.0000 -0.1475 0.5772 -0.5437 -0.5702 -0.1560 222. (0.00002) RY*( 5) H 9 s( 6.40%)p14.63( 93.60%) 223. (0.00690) RY*( 1) H 10 s( 99.81%)p 0.00( 0.19%) -0.0123 0.9990 0.0007 -0.0031 0.0435 -0.0006 224. (0.00050) RY*( 2) H 10 s( 55.90%)p 0.79( 44.10%) 0.0062 -0.0030 0.7477 0.2972 0.0881 0.5873 225. (0.00019) RY*( 3) H 10 s( 14.94%)p 5.70( 85.06%) -0.0017 -0.0096 0.3863 0.4632 0.2361 -0.7618 226. (0.00012) RY*( 4) H 10 s( 23.82%)p 3.20( 76.18%) -0.0014 0.0267 0.4874 -0.5059 -0.6599 -0.2653 227. (0.00004) RY*( 5) H 10 s( 5.56%)p16.99( 94.44%) 228. (0.00135) RY*( 1) H 11 s( 99.07%)p 0.01( 0.93%) -0.0013 0.9953 0.0056 -0.0649 -0.0054 -0.0712 229. (0.00024) RY*( 2) H 11 s( 27.48%)p 2.64( 72.52%) 0.0033 -0.0707 0.5194 -0.1170 0.0289 -0.8430 230. (0.00019) RY*( 3) H 11 s( 63.77%)p 0.57( 36.23%) 0.0046 0.0164 0.7984 -0.2701 0.0863 0.5310 231. (0.00004) RY*( 4) H 11 s( 0.73%)p99.99( 99.27%) 232. (0.00005) RY*( 5) H 11 s( 9.00%)p10.11( 91.00%) 233. (0.00080) RY*( 1) H 12 s( 99.76%)p 0.00( 0.24%) 0.0019 0.9988 0.0008 -0.0144 0.0468 0.0053 234. (0.00023) RY*( 2) H 12 s( 0.27%)p99.99( 99.73%) 0.0003 0.0041 0.0515 0.0090 0.0260 -0.9983 235. (0.00016) RY*( 3) H 12 s( 94.67%)p 0.06( 5.33%) 0.0039 -0.0121 0.9729 -0.0582 0.2165 0.0553 236. (0.00006) RY*( 4) H 12 s( 0.37%)p99.99( 99.63%) 237. (0.00004) RY*( 5) H 12 s( 4.98%)p19.09( 95.02%) 238. (0.00120) RY*( 1) H 13 s( 99.57%)p 0.00( 0.43%) -0.0022 0.9979 0.0011 -0.0475 0.0442 -0.0082 239. (0.00023) RY*( 2) H 13 s( 0.36%)p99.99( 99.64%) -0.0001 0.0073 0.0597 -0.0259 -0.0092 0.9978 240. (0.00016) RY*( 3) H 13 s( 96.64%)p 0.03( 3.36%) 0.0029 -0.0013 0.9830 0.1220 0.1256 -0.0545 241. (0.00009) RY*( 4) H 13 s( 0.43%)p99.99( 99.57%) 242. (0.00006) RY*( 5) H 13 s( 3.05%)p31.84( 96.95%) 243. (0.00157) RY*( 1) F 14 s( 17.22%)p 4.61( 79.31%)d 0.20( 3.46%) -0.0000 -0.0012 0.4146 0.0182 -0.0046 -0.0027 0.8737 -0.0457 -0.0174 0.0028 -0.0995 0.0318 0.0571 0.0024 -0.0677 0.0564 0.0740 -0.1250 -0.0202 -0.0803 -0.0398 -0.0281 0.0133 0.0599 0.0082 -0.0770 -0.0036 244. (0.00085) RY*( 2) F 14 s( 38.18%)p 1.47( 56.18%)d 0.15( 5.63%) -0.0000 0.0021 0.6170 -0.0329 -0.0051 -0.0051 -0.3513 -0.0603 -0.0640 0.0025 -0.5826 -0.1314 -0.0003 0.0003 -0.2574 -0.0693 0.0541 0.0912 -0.0089 0.1193 -0.0106 -0.1466 0.0690 -0.0481 -0.0180 0.0675 -0.0120 245. (0.00063) RY*( 3) F 14 s( 17.62%)p 4.32( 76.04%)d 0.36( 6.34%) -0.0000 -0.0014 0.0999 0.4077 0.0051 -0.0044 -0.0266 0.0095 0.0412 0.0043 -0.3311 0.0654 -0.0537 -0.0051 0.7940 0.0790 -0.0662 -0.0424 -0.0216 -0.0767 0.0189 0.1248 -0.0567 0.0339 -0.0130 0.1482 -0.1130 246. (0.00040) RY*( 4) F 14 s( 51.08%)p 0.89( 45.52%)d 0.07( 3.41%) -0.0000 -0.0014 0.5380 0.4704 0.0059 -0.0050 -0.1905 0.0655 0.0482 -0.0050 0.6274 0.0614 -0.0088 0.0062 -0.0925 0.0568 -0.0532 -0.0389 0.0283 -0.0030 -0.0250 0.1099 -0.0699 -0.1017 0.0554 0.0215 0.0177 247. (0.00021) RY*( 5) F 14 s( 2.64%)p16.79( 44.33%)d20.09( 53.03%) 0.0000 -0.0094 -0.0927 0.1330 -0.0061 0.0204 -0.1679 0.0108 0.0145 -0.0121 -0.2210 0.1595 -0.0262 -0.0078 -0.2943 0.5001 0.0498 -0.5222 0.0767 -0.3787 0.0490 0.2411 -0.0090 0.1470 -0.0261 -0.1593 0.0035 248. (0.00012) RY*( 6) F 14 s( 0.62%)p25.92( 15.99%)d99.99( 83.40%) 0.0000 -0.0010 -0.0458 0.0638 0.0019 0.0052 -0.0027 0.0093 0.0070 0.0173 0.0450 0.3160 0.1083 -0.0123 -0.1094 -0.1644 -0.0814 -0.2655 0.0614 -0.0463 -0.0073 -0.4197 0.0332 0.3486 -0.0232 0.6768 -0.0096 249. (0.00007) RY*( 7) F 14 s( 0.79%)p24.07( 19.12%)d99.99( 80.08%) 250. (0.00007) RY*( 8) F 14 s( 11.40%)p 4.76( 54.28%)d 3.01( 34.32%) 251. (0.00003) RY*( 9) F 14 s( 9.86%)p 2.08( 20.48%)d 7.06( 69.66%) 252. (0.00001) RY*(10) F 14 s( 8.50%)p 1.44( 12.21%)d 9.33( 79.29%) 253. (0.00000) RY*(11) F 14 s( 0.26%)p99.99( 95.15%)d17.84( 4.59%) 254. (0.00000) RY*(12) F 14 s( 0.67%)p99.99( 94.01%)d 7.91( 5.31%) 255. (0.00001) RY*(13) F 14 s( 8.99%)p 4.36( 39.18%)d 5.76( 51.83%) 256. (0.00000) RY*(14) F 14 s( 0.15%)p 6.48( 0.96%)d99.99( 98.89%) 257. (0.00001) RY*(15) F 14 s( 11.56%)p 6.14( 70.97%)d 1.51( 17.48%) 258. (0.00000) RY*(16) F 14 s( 0.38%)p 3.67( 1.41%)d99.99( 98.21%) 259. (0.00001) RY*(17) F 14 s( 19.65%)p 3.72( 73.12%)d 0.37( 7.23%) 260. (0.00000) RY*(18) F 14 s( 0.32%)p 3.17( 1.03%)d99.99( 98.65%) 261. (0.00000) RY*(19) F 14 s( 0.02%)p99.99( 97.13%)d99.99( 2.85%) 262. (0.00000) RY*(20) F 14 s( 0.12%)p12.71( 1.47%)d99.99( 98.41%) 263. (0.00000) RY*(21) F 14 s( 99.96%)p 0.00( 0.03%)d 0.00( 0.01%) 264. (0.00000) RY*(22) F 14 s( 0.02%)p99.99( 2.34%)d99.99( 97.65%) 265. (0.00160) RY*( 1) F 15 s( 46.39%)p 1.11( 51.72%)d 0.04( 1.88%) 0.0000 0.0004 0.6763 0.0809 -0.0044 -0.0061 0.7075 0.0455 -0.0471 -0.0047 -0.0828 0.0354 -0.0640 0.0001 -0.0089 0.0020 0.0014 -0.0148 0.0447 0.0023 -0.0005 0.0018 -0.0002 0.1252 0.0232 0.0050 -0.0195 266. (0.00081) RY*( 2) F 15 s( 0.34%)p99.99( 96.46%)d 9.29( 3.19%) 0.0000 0.0002 0.0571 -0.0131 -0.0005 -0.0004 -0.0546 0.0151 0.0001 0.0001 0.0851 0.0250 0.0003 0.0107 -0.9740 0.0637 0.0263 -0.0155 0.0031 0.1421 -0.0656 0.0693 -0.0371 -0.0254 -0.0036 0.0176 -0.0048 267. (0.00079) RY*( 3) F 15 s( 24.46%)p 2.69( 65.72%)d 0.40( 9.83%) 0.0000 0.0018 0.4939 -0.0235 -0.0040 -0.0047 -0.3719 0.1069 -0.0002 0.0008 0.6709 0.2051 0.0078 -0.0012 0.1229 -0.0066 -0.0029 -0.1332 0.0292 -0.0145 0.0087 -0.0088 0.0062 -0.2275 -0.0149 0.1605 -0.0391 268. (0.00037) RY*( 4) F 15 s( 14.71%)p 5.13( 75.46%)d 0.67( 9.84%) 0.0000 0.0078 0.3616 0.1272 0.0098 -0.0199 -0.4448 0.0529 -0.0306 -0.0156 -0.7010 0.2468 0.0095 0.0003 -0.0009 0.0026 0.0012 -0.2827 -0.0081 -0.0018 0.0016 0.0064 0.0007 -0.1129 0.0053 0.0691 0.0274 269. (0.00019) RY*( 5) F 15 s( 41.07%)p 0.95( 39.19%)d 0.48( 19.74%) -0.0000 -0.0061 0.2358 0.5958 0.0075 0.0077 -0.2797 -0.0660 0.0899 0.0026 0.0676 -0.5438 -0.0171 0.0007 0.0020 0.0233 0.0055 0.1902 -0.0753 0.0208 0.0011 0.0082 0.0074 0.2323 0.0630 -0.2991 0.0871 270. (0.00012) RY*( 6) F 15 s( 0.02%)p99.99( 11.98%)d99.99( 88.00%) -0.0000 0.0000 0.0087 0.0088 0.0001 -0.0001 -0.0082 0.0040 0.0012 -0.0002 -0.0042 -0.0165 -0.0033 -0.0204 -0.1090 -0.3126 -0.0971 0.0010 -0.0021 -0.1331 -0.0290 -0.9259 0.0631 0.0071 0.0034 0.0086 0.0007 271. (0.00010) RY*( 7) F 15 s( 0.19%)p99.99( 55.88%)d99.99( 43.93%) 272. (0.00008) RY*( 8) F 15 s( 0.73%)p35.32( 25.84%)d99.99( 73.43%) 273. (0.00005) RY*( 9) F 15 s( 30.70%)p 0.63( 19.21%)d 1.63( 50.09%) 274. (0.00003) RY*(10) F 15 s( 0.02%)p99.99( 30.39%)d99.99( 69.59%) 275. (0.00002) RY*(11) F 15 s( 18.68%)p 1.02( 18.98%)d 3.34( 62.34%) 276. (0.00000) RY*(12) F 15 s( 0.00%)p 1.00( 99.39%)d 0.01( 0.61%) 277. (0.00000) RY*(13) F 15 s( 99.98%)p 0.00( 0.01%)d 0.00( 0.01%) 278. (0.00000) RY*(14) F 15 s( 0.12%)p 4.88( 0.59%)d99.99( 99.28%) 279. (0.00001) RY*(15) F 15 s( 18.95%)p 2.73( 51.69%)d 1.55( 29.36%) 280. (0.00000) RY*(16) F 15 s( 0.00%)p 1.00( 3.07%)d31.62( 96.93%) 281. (0.00000) RY*(17) F 15 s( 0.07%)p99.99( 96.41%)d48.74( 3.52%) 282. (0.00000) RY*(18) F 15 s( 0.00%)p 1.00( 2.52%)d38.69( 97.48%) 283. (0.00001) RY*(19) F 15 s( 0.53%)p99.99( 58.43%)d77.57( 41.04%) 284. (0.00000) RY*(20) F 15 s( 1.20%)p 0.84( 1.00%)d81.76( 97.80%) 285. (0.00000) RY*(21) F 15 s( 1.60%)p59.50( 95.36%)d 1.90( 3.04%) 286. (0.00000) RY*(22) F 15 s( 0.25%)p 3.85( 0.96%)d99.99( 98.79%) 287. (0.00158) RY*( 1) F 16 s( 17.07%)p 4.66( 79.61%)d 0.19( 3.32%) -0.0000 -0.0012 0.4123 0.0248 -0.0044 -0.0025 0.8753 -0.0463 -0.0161 0.0027 -0.0989 0.0261 0.0531 -0.0022 0.0744 -0.0570 -0.0738 -0.1212 -0.0198 0.0825 0.0398 0.0259 -0.0136 0.0586 0.0079 -0.0733 -0.0037 288. (0.00092) RY*( 2) F 16 s( 36.99%)p 1.57( 58.18%)d 0.13( 4.83%) -0.0000 0.0019 0.6073 -0.0329 -0.0050 -0.0041 -0.3561 -0.0620 -0.0655 0.0021 -0.5873 -0.1184 0.0049 -0.0004 0.2843 0.0580 -0.0604 0.0788 -0.0056 -0.1122 0.0107 0.1438 -0.0680 -0.0389 -0.0168 0.0473 -0.0054 289. (0.00063) RY*( 3) F 16 s( 17.34%)p 4.41( 76.45%)d 0.36( 6.21%) -0.0000 -0.0014 0.1056 0.4027 0.0052 -0.0044 -0.0291 0.0107 0.0414 0.0042 -0.3544 0.0743 -0.0471 0.0051 -0.7860 -0.0818 0.0635 -0.0356 -0.0221 0.0727 -0.0183 -0.1189 0.0534 0.0331 -0.0136 0.1543 -0.1124 290. (0.00039) RY*( 4) F 16 s( 51.60%)p 0.88( 45.17%)d 0.06( 3.23%) -0.0000 -0.0011 0.5482 0.4642 0.0062 -0.0051 -0.1918 0.0682 0.0462 -0.0047 0.6289 0.0554 -0.0055 -0.0064 0.0700 -0.0417 0.0524 -0.0214 0.0261 -0.0037 0.0240 -0.1058 0.0713 -0.1024 0.0541 0.0243 0.0157 291. (0.00022) RY*( 5) F 16 s( 3.84%)p11.24( 43.13%)d13.82( 53.03%) 0.0000 -0.0093 -0.1038 0.1657 -0.0060 0.0201 -0.1611 0.0024 0.0115 -0.0123 -0.1860 0.1606 -0.0250 0.0076 0.2955 -0.5037 -0.0510 -0.5022 0.0755 0.3875 -0.0454 -0.2556 0.0181 0.1553 -0.0199 -0.1732 0.0077 292. (0.00012) RY*( 6) F 16 s( 0.62%)p25.91( 16.15%)d99.99( 83.22%) 0.0000 -0.0009 -0.0424 0.0666 0.0018 0.0055 -0.0095 0.0040 0.0039 0.0173 0.0489 0.3210 0.1051 0.0116 0.1118 0.1612 0.0773 -0.2801 0.0646 0.0541 0.0057 0.4398 -0.0348 0.3528 -0.0233 0.6534 -0.0046 293. (0.00007) RY*( 7) F 16 s( 0.61%)p33.48( 20.31%)d99.99( 79.08%) 294. (0.00007) RY*( 8) F 16 s( 11.29%)p 4.57( 51.55%)d 3.29( 37.16%) 295. (0.00003) RY*( 9) F 16 s( 10.70%)p 1.87( 20.04%)d 6.47( 69.26%) 296. (0.00001) RY*(10) F 16 s( 8.53%)p 1.30( 11.10%)d 9.42( 80.36%) 297. (0.00000) RY*(11) F 16 s( 0.22%)p99.99( 95.43%)d19.88( 4.35%) 298. (0.00000) RY*(12) F 16 s( 0.55%)p99.99( 94.14%)d 9.73( 5.31%) 299. (0.00001) RY*(13) F 16 s( 8.46%)p 4.56( 38.56%)d 6.26( 52.97%) 300. (0.00000) RY*(14) F 16 s( 0.15%)p 6.18( 0.93%)d99.99( 98.92%) 301. (0.00001) RY*(15) F 16 s( 10.49%)p 7.04( 73.79%)d 1.50( 15.72%) 302. (0.00000) RY*(16) F 16 s( 0.39%)p 3.58( 1.39%)d99.99( 98.22%) 303. (0.00001) RY*(17) F 16 s( 20.66%)p 3.46( 71.46%)d 0.38( 7.88%) 304. (0.00000) RY*(18) F 16 s( 0.34%)p 3.53( 1.19%)d99.99( 98.47%) 305. (0.00000) RY*(19) F 16 s( 0.03%)p99.99( 97.68%)d73.04( 2.29%) 306. (0.00000) RY*(20) F 16 s( 0.14%)p10.42( 1.46%)d99.99( 98.40%) 307. (0.00000) RY*(21) F 16 s( 99.96%)p 0.00( 0.03%)d 0.00( 0.01%) 308. (0.00000) RY*(22) F 16 s( 0.03%)p77.63( 2.50%)d99.99( 97.47%) 309. (0.06951) BD*( 1) C 1 - C 2 ( 48.27%) 0.6947* C 1 s( 39.16%)p 1.55( 60.80%)d 0.00( 0.03%) 0.0002 0.6257 0.0117 0.0046 0.0019 -0.7556 -0.0104 0.0059 -0.0075 0.1921 0.0035 0.0009 0.0013 -0.0030 0.0002 -0.0001 0.0000 -0.0070 0.0045 0.0001 -0.0001 -0.0001 -0.0000 0.0104 -0.0088 -0.0046 0.0075 ( 51.73%) -0.7193* C 2 s( 24.88%)p 3.01( 74.97%)d 0.01( 0.14%) -0.0002 0.4987 0.0122 0.0035 -0.0003 0.8445 0.0147 0.0045 -0.0008 -0.1903 0.0074 -0.0028 0.0001 0.0038 0.0002 -0.0000 0.0000 -0.0117 -0.0054 0.0007 0.0000 0.0000 -0.0002 0.0249 0.0115 -0.0225 -0.0013 310. (0.09944) BD*( 1) C 1 - F 14 ( 73.29%) 0.8561* C 1 s( 20.65%)p 3.83( 78.99%)d 0.02( 0.36%) -0.0000 0.4543 -0.0105 -0.0033 -0.0015 0.2564 -0.0185 -0.0000 -0.0000 -0.4816 0.0141 0.0041 0.0033 -0.7006 0.0245 0.0087 0.0013 -0.0150 0.0063 -0.0265 0.0050 0.0420 -0.0135 -0.0068 0.0043 0.0236 -0.0065 ( 26.71%) -0.5168* F 14 s( 27.43%)p 2.64( 72.45%)d 0.00( 0.12%) 0.0000 0.5236 -0.0104 0.0055 -0.0002 -0.2521 -0.0002 0.0001 0.0011 0.4587 -0.0083 0.0019 -0.0015 0.6710 -0.0124 0.0026 -0.0022 -0.0088 -0.0010 -0.0129 -0.0015 0.0263 0.0027 -0.0071 -0.0006 0.0157 0.0017 311. (0.09542) BD*( 1) C 1 - F 15 ( 73.85%) 0.8593* C 1 s( 19.53%)p 4.10( 80.13%)d 0.02( 0.33%) -0.0001 0.4419 -0.0077 -0.0047 -0.0016 0.5458 -0.0233 -0.0022 -0.0042 0.7089 -0.0098 -0.0098 -0.0074 -0.0026 0.0002 0.0001 -0.0000 0.0448 -0.0146 -0.0002 -0.0000 -0.0002 0.0000 -0.0121 0.0019 -0.0302 0.0080 ( 26.15%) -0.5114* F 15 s( 27.28%)p 2.66( 72.60%)d 0.00( 0.12%) 0.0000 0.5221 -0.0113 0.0045 -0.0002 -0.5214 0.0053 -0.0007 0.0021 -0.6737 0.0144 -0.0023 0.0021 0.0023 -0.0000 0.0000 -0.0000 0.0286 0.0028 -0.0001 -0.0000 -0.0001 -0.0000 -0.0090 -0.0006 -0.0169 -0.0018 312. (0.10121) BD*( 1) C 1 - F 16 ( 73.32%) 0.8563* C 1 s( 20.56%)p 3.85( 79.08%)d 0.02( 0.36%) -0.0000 0.4533 -0.0100 -0.0032 -0.0014 0.2524 -0.0182 0.0001 -0.0004 -0.4727 0.0140 0.0040 0.0035 0.7088 -0.0248 -0.0088 -0.0014 -0.0145 0.0060 0.0265 -0.0049 -0.0415 0.0134 -0.0066 0.0040 0.0247 -0.0068 ( 26.68%) -0.5165* F 16 s( 27.31%)p 2.66( 72.56%)d 0.00( 0.13%) 0.0000 0.5225 -0.0101 0.0056 -0.0002 -0.2484 -0.0002 0.0001 0.0011 0.4501 -0.0080 0.0018 -0.0015 -0.6790 0.0124 -0.0026 0.0023 -0.0085 -0.0010 0.0128 0.0015 -0.0262 -0.0026 -0.0068 -0.0006 0.0165 0.0017 313. (0.04501) BD*( 1) C 2 - C 3 ( 49.59%) 0.7042* C 2 s( 36.32%)p 1.75( 63.61%)d 0.00( 0.07%) 0.0001 -0.6027 0.0044 0.0018 0.0001 0.1807 0.0080 0.0017 0.0036 -0.7764 0.0179 -0.0042 -0.0017 -0.0142 0.0004 -0.0001 -0.0000 0.0020 0.0059 -0.0001 0.0002 -0.0013 -0.0003 0.0099 0.0145 0.0191 0.0031 ( 50.41%) -0.7100* C 3 s( 35.55%)p 1.81( 64.36%)d 0.00( 0.09%) -0.0001 -0.5962 0.0040 0.0003 -0.0012 -0.2436 0.0291 0.0003 0.0005 0.7636 -0.0048 -0.0150 0.0016 0.0126 0.0003 -0.0003 0.0001 0.0012 0.0075 -0.0003 0.0003 -0.0011 -0.0001 0.0139 0.0101 0.0241 -0.0017 314. (0.01687) BD*( 1) C 2 - C 7 ( 44.75%) 0.6690* C 2 s( 38.63%)p 1.59( 61.26%)d 0.00( 0.11%) 0.0000 -0.6215 0.0070 0.0015 -0.0001 0.5021 0.0200 0.0062 0.0047 0.5994 -0.0210 0.0036 -0.0003 0.0201 -0.0001 -0.0001 -0.0000 -0.0094 -0.0125 0.0001 -0.0003 -0.0005 -0.0001 0.0039 0.0027 0.0280 -0.0007 ( 55.25%) -0.7433* C 7 s( 34.70%)p 1.87( 65.03%)d 0.01( 0.28%) 0.0001 -0.5831 -0.0834 -0.0029 0.0001 -0.5720 0.0388 0.0020 -0.0011 -0.5669 0.0091 0.0095 -0.0011 0.0024 0.0002 0.0006 0.0000 -0.0249 -0.0135 -0.0002 0.0001 -0.0007 0.0001 0.0239 0.0026 0.0372 0.0004 315. (0.24857) BD*( 2) C 2 - C 7 ( 36.41%) 0.6034* C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0001 -0.0022 -0.0001 0.0006 0.0000 0.0108 0.0001 0.0005 0.0000 0.0224 0.0013 0.0001 -0.0000 -0.9995 -0.0066 0.0132 -0.0001 -0.0002 -0.0002 -0.0063 0.0083 0.0014 0.0034 0.0001 -0.0001 -0.0005 0.0002 ( 63.59%) -0.7975* C 7 s( 0.01%)p99.99( 99.68%)d27.71( 0.31%) 0.0004 -0.0103 0.0024 -0.0012 0.0001 0.0038 0.0009 0.0009 -0.0003 0.0022 0.0004 -0.0000 -0.0004 -0.9978 0.0331 -0.0080 0.0039 0.0003 0.0002 0.0157 -0.0085 -0.0525 -0.0075 -0.0001 -0.0003 -0.0006 -0.0002 316. (0.01664) BD*( 1) C 3 - C 4 ( 50.08%) 0.7077* C 3 s( 35.98%)p 1.78( 63.91%)d 0.00( 0.11%) 0.0000 0.5996 -0.0159 -0.0040 -0.0003 -0.7658 0.0160 0.0111 -0.0020 0.2237 -0.0456 0.0062 -0.0012 -0.0026 -0.0007 0.0002 -0.0001 -0.0043 -0.0065 0.0006 -0.0001 0.0005 -0.0004 0.0156 0.0104 -0.0264 0.0029 ( 49.92%) -0.7065* C 4 s( 36.38%)p 1.75( 63.50%)d 0.00( 0.12%) 0.0001 0.6031 -0.0116 -0.0020 0.0003 0.7798 -0.0319 -0.0106 0.0018 -0.1562 -0.0329 0.0110 -0.0021 0.0118 -0.0009 -0.0001 -0.0001 -0.0126 -0.0047 0.0006 -0.0000 0.0005 -0.0004 0.0106 0.0117 -0.0269 0.0011 317. (0.38099) BD*( 2) C 3 - C 4 ( 50.53%) 0.7109* C 3 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0018 0.0001 -0.0000 -0.0001 -0.0111 -0.0004 -0.0002 0.0000 -0.0214 0.0000 -0.0002 -0.0002 0.9991 0.0230 0.0239 -0.0003 0.0001 0.0002 -0.0076 -0.0117 0.0003 -0.0012 0.0001 0.0000 0.0003 -0.0006 ( 49.47%) -0.7033* C 4 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0013 0.0005 0.0003 0.0001 -0.0172 -0.0005 -0.0001 0.0003 -0.0155 -0.0000 -0.0003 -0.0001 0.9991 0.0259 0.0200 0.0006 -0.0001 -0.0001 0.0068 0.0090 -0.0014 -0.0075 0.0001 -0.0002 0.0005 -0.0002 318. (0.01732) BD*( 1) C 3 - H 13 ( 40.15%) 0.6336* C 3 s( 28.33%)p 2.53( 71.63%)d 0.00( 0.04%) 0.0004 -0.5321 -0.0134 -0.0047 0.0007 -0.5923 -0.0014 0.0036 0.0030 -0.6041 -0.0075 0.0010 0.0005 -0.0205 -0.0003 -0.0001 -0.0000 -0.0148 -0.0116 -0.0007 -0.0003 -0.0005 -0.0003 -0.0021 0.0017 0.0083 0.0042 ( 59.85%) -0.7736* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0022 -0.0007 0.0144 0.0148 0.0005 319. (0.01683) BD*( 1) C 4 - C 5 ( 50.05%) 0.7075* C 4 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.11%) 0.0000 0.5992 -0.0122 -0.0022 -0.0001 -0.5737 0.0451 0.0045 -0.0003 -0.5549 -0.0106 0.0157 -0.0029 -0.0177 0.0009 0.0003 0.0001 0.0143 0.0128 0.0008 0.0003 0.0010 0.0003 -0.0069 0.0009 -0.0257 0.0007 ( 49.95%) -0.7067* C 5 s( 35.97%)p 1.78( 63.92%)d 0.00( 0.11%) -0.0001 0.5996 -0.0154 -0.0033 0.0000 0.5241 0.0113 -0.0121 0.0023 0.6014 -0.0457 -0.0016 -0.0010 0.0210 -0.0007 -0.0008 -0.0000 0.0153 0.0120 0.0020 -0.0003 0.0011 0.0002 0.0041 -0.0022 -0.0269 0.0026 320. (0.01457) BD*( 1) C 4 - H 12 ( 41.02%) 0.6405* C 4 s( 27.58%)p 2.62( 72.38%)d 0.00( 0.04%) 0.0004 -0.5247 -0.0196 -0.0042 0.0003 0.2420 0.0037 -0.0010 -0.0006 -0.8155 -0.0107 0.0006 0.0026 -0.0091 -0.0003 -0.0001 -0.0000 0.0066 0.0075 0.0001 0.0001 -0.0002 -0.0002 0.0105 0.0114 0.0058 0.0054 ( 58.98%) -0.7680* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0009 -0.0008 -0.0057 0.0201 0.0001 321. (0.04408) BD*( 1) C 5 - C 6 ( 49.70%) 0.7050* C 5 s( 36.43%)p 1.74( 63.48%)d 0.00( 0.09%) -0.0000 -0.6035 0.0030 -0.0012 -0.0015 -0.1954 -0.0242 0.0101 -0.0024 0.7714 -0.0268 -0.0130 0.0014 -0.0037 -0.0007 0.0005 -0.0002 0.0127 0.0052 -0.0003 0.0002 0.0009 -0.0003 0.0105 0.0105 0.0232 -0.0003 ( 50.30%) -0.7092* C 6 s( 35.79%)p 1.79( 64.14%)d 0.00( 0.07%) -0.0000 -0.5980 -0.0156 0.0027 -0.0009 0.2556 -0.0187 0.0005 -0.0007 -0.7587 -0.0083 0.0077 -0.0013 -0.0044 -0.0014 0.0003 0.0003 0.0150 0.0055 0.0008 -0.0002 -0.0002 0.0006 0.0160 0.0057 0.0140 -0.0014 322. (0.38404) BD*( 2) C 5 - C 6 ( 46.84%) 0.6844* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 0.0039 -0.0027 -0.0001 0.0001 0.0287 0.0028 0.0010 0.0001 0.0058 0.0028 0.0008 -0.0002 -0.9988 -0.0282 -0.0202 -0.0031 0.0005 -0.0006 -0.0109 -0.0032 0.0103 0.0049 0.0004 0.0000 -0.0032 0.0010 ( 53.16%) -0.7291* C 6 s( 0.01%)p99.99( 99.96%)d 2.33( 0.03%) -0.0000 -0.0024 -0.0107 -0.0020 -0.0002 0.0153 0.0092 -0.0003 0.0006 0.0127 0.0009 -0.0012 -0.0003 -0.9994 -0.0104 -0.0166 -0.0023 -0.0014 0.0015 -0.0035 0.0023 -0.0148 -0.0068 0.0000 -0.0007 -0.0016 0.0011 323. (0.01928) BD*( 1) C 5 - H 11 ( 41.10%) 0.6411* C 5 s( 27.46%)p 2.64( 72.49%)d 0.00( 0.04%) -0.0004 0.5239 0.0134 0.0020 -0.0015 -0.8273 -0.0087 0.0041 0.0028 0.1999 0.0004 0.0013 -0.0003 -0.0206 0.0024 0.0009 0.0002 -0.0042 -0.0070 -0.0008 0.0013 -0.0005 -0.0000 0.0120 0.0115 -0.0080 -0.0039 ( 58.90%) -0.7674* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0027 0.0008 0.0205 -0.0047 0.0012 324. (0.01885) BD*( 1) C 6 - C 7 ( 45.23%) 0.6725* C 6 s( 38.07%)p 1.62( 61.85%)d 0.00( 0.09%) -0.0001 -0.6169 0.0048 -0.0115 0.0007 -0.7498 -0.0145 0.0116 -0.0002 0.2345 -0.0297 -0.0010 -0.0018 -0.0072 0.0001 0.0000 0.0003 0.0077 0.0064 -0.0007 0.0008 -0.0004 -0.0000 -0.0130 -0.0062 0.0217 -0.0097 ( 54.77%) -0.7401* C 7 s( 32.81%)p 2.04( 66.87%)d 0.01( 0.32%) 0.0002 -0.5688 -0.0673 0.0031 -0.0002 0.7903 -0.0400 -0.0065 0.0009 -0.2051 -0.0192 0.0056 -0.0007 0.0082 -0.0009 0.0007 -0.0002 0.0339 0.0072 -0.0003 -0.0001 -0.0004 0.0003 -0.0148 -0.0115 0.0402 -0.0002 325. (0.04200) BD*( 1) C 6 - N 8 ( 60.75%) 0.7794* C 6 s( 25.91%)p 2.86( 74.00%)d 0.00( 0.09%) -0.0002 0.5086 -0.0145 -0.0161 -0.0003 -0.6091 0.0212 0.0078 0.0023 -0.6063 0.0226 0.0034 0.0007 -0.0179 0.0064 -0.0004 0.0022 0.0176 0.0150 -0.0016 0.0039 0.0000 0.0024 0.0045 -0.0011 -0.0170 0.0001 ( 39.25%) -0.6265* N 8 s( 35.96%)p 1.78( 63.85%)d 0.01( 0.19%) 0.0001 0.5996 -0.0043 -0.0016 0.0003 0.5360 -0.0094 -0.0065 0.0003 0.5921 -0.0178 -0.0114 0.0016 0.0045 0.0027 -0.0049 -0.0023 0.0301 0.0028 0.0074 0.0004 0.0152 -0.0010 0.0014 -0.0002 -0.0266 -0.0000 326. (0.01140) BD*( 1) N 8 - H 9 ( 32.89%) 0.5735* N 8 s( 22.93%)p 3.35( 76.82%)d 0.01( 0.25%) 0.0003 -0.4788 -0.0061 -0.0027 0.0005 0.6797 -0.0351 0.0061 -0.0001 -0.1284 -0.0030 0.0055 -0.0013 -0.5370 0.0055 -0.0081 0.0005 0.0097 0.0010 0.0412 0.0027 -0.0140 0.0005 -0.0040 -0.0052 -0.0204 0.0002 ( 67.11%) -0.8192* H 9 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0033 -0.0009 -0.0104 0.0042 0.0145 327. (0.01402) BD*( 1) N 8 - H 10 ( 31.06%) 0.5573* N 8 s( 24.14%)p 3.13( 75.62%)d 0.01( 0.24%) -0.0002 0.4913 -0.0016 -0.0045 -0.0003 0.3241 0.0011 -0.0047 -0.0004 -0.7894 0.0380 0.0065 0.0001 0.1628 0.0053 -0.0026 -0.0016 -0.0293 -0.0032 0.0131 0.0005 -0.0324 0.0010 -0.0069 -0.0049 -0.0153 -0.0006 ( 68.94%) -0.8303* H 10 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0118 0.0006 -0.0129 0.0112 -0.0064 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.2 166.3 -- -- -- 89.7 347.9 1.5 5. BD ( 1) C 2 - C 3 89.0 104.4 -- -- -- 90.9 286.0 1.6 6. BD ( 1) C 2 - C 7 90.6 229.6 91.4 227.5 2.2 90.2 45.9 3.8 7. BD ( 2) C 2 - C 7 90.6 229.6 1.5 244.4 89.2 0.3 201.5 89.7 9. BD ( 2) C 3 - C 4 90.5 166.1 178.6 61.7 89.9 178.7 42.2 89.8 14. BD ( 2) C 5 - C 6 90.0 286.8 178.2 15.7 90.0 1.5 206.1 90.3 16. BD ( 1) C 6 - C 7 89.8 343.1 89.5 345.0 1.9 -- -- -- 17. BD ( 1) C 6 - N 8 91.8 225.3 90.7 225.1 1.2 90.0 47.3 2.7 18. BD ( 1) N 8 - H 9 50.6 167.5 50.9 168.9 1.1 -- -- -- 19. BD ( 1) N 8 - H 10 77.6 297.1 78.6 293.3 3.9 -- -- -- 31. LP ( 1) C 7 -- -- 90.2 283.6 -- -- -- -- 32. LP ( 1) N 8 -- -- 155.2 191.3 -- -- -- -- 33. LP ( 1) F 14 -- -- 143.6 295.7 -- -- -- -- 34. LP ( 2) F 14 -- -- 67.5 355.4 -- -- -- -- 35. LP ( 3) F 14 -- -- 118.3 72.5 -- -- -- -- 36. LP ( 1) F 15 -- -- 90.2 48.4 -- -- -- -- 37. LP ( 2) F 15 -- -- 90.4 141.1 -- -- -- -- 38. LP ( 3) F 15 -- -- 0.4 118.0 -- -- -- -- 39. LP ( 1) F 16 -- -- 35.3 295.2 -- -- -- -- 40. LP ( 2) F 16 -- -- 112.1 355.0 -- -- -- -- 41. LP ( 3) F 16 -- -- 62.3 72.8 -- -- -- -- 315. BD*( 2) C 2 - C 7 90.6 229.6 1.5 244.4 89.2 0.3 201.5 89.7 317. BD*( 2) C 3 - C 4 90.5 166.1 178.6 61.7 89.9 178.7 42.2 89.8 322. BD*( 2) C 5 - C 6 90.0 286.8 178.2 15.7 90.0 1.5 206.1 90.3 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 1.52 2.02 0.050 1. BD ( 1) C 1 - C 2 /174. RY*( 1) C 7 0.52 1.51 0.025 1. BD ( 1) C 1 - C 2 /176. RY*( 3) C 7 0.90 1.70 0.035 1. BD ( 1) C 1 - C 2 /313. BD*( 1) C 2 - C 3 0.90 1.23 0.030 1. BD ( 1) C 1 - C 2 /314. BD*( 1) C 2 - C 7 1.61 1.28 0.040 1. BD ( 1) C 1 - C 2 /316. BD*( 1) C 3 - C 4 2.30 1.25 0.048 1. BD ( 1) C 1 - C 2 /324. BD*( 1) C 6 - C 7 1.37 1.26 0.037 2. BD ( 1) C 1 - F 14 / 43. RY*( 2) C 1 0.60 2.22 0.033 2. BD ( 1) C 1 - F 14 /311. BD*( 1) C 1 - F 15 1.15 1.20 0.034 2. BD ( 1) C 1 - F 14 /312. BD*( 1) C 1 - F 16 1.08 1.22 0.033 2. BD ( 1) C 1 - F 14 /313. BD*( 1) C 2 - C 3 0.74 1.57 0.031 3. BD ( 1) C 1 - F 15 / 42. RY*( 1) C 1 0.65 2.24 0.034 3. BD ( 1) C 1 - F 15 /310. BD*( 1) C 1 - F 14 1.09 1.21 0.033 3. BD ( 1) C 1 - F 15 /312. BD*( 1) C 1 - F 16 1.11 1.21 0.033 3. BD ( 1) C 1 - F 15 /314. BD*( 1) C 2 - C 7 1.67 1.61 0.046 4. BD ( 1) C 1 - F 16 / 43. RY*( 2) C 1 0.66 2.21 0.034 4. BD ( 1) C 1 - F 16 /310. BD*( 1) C 1 - F 14 1.07 1.22 0.033 4. BD ( 1) C 1 - F 16 /311. BD*( 1) C 1 - F 15 1.17 1.20 0.034 4. BD ( 1) C 1 - F 16 /313. BD*( 1) C 2 - C 3 0.68 1.57 0.029 5. BD ( 1) C 2 - C 3 / 42. RY*( 1) C 1 0.73 1.91 0.034 5. BD ( 1) C 2 - C 3 / 44. RY*( 3) C 1 0.57 1.87 0.029 5. BD ( 1) C 2 - C 3 / 50. RY*( 9) C 1 0.64 2.93 0.039 5. BD ( 1) C 2 - C 3 /108. RY*( 1) C 4 1.29 1.90 0.044 5. BD ( 1) C 2 - C 3 /109. RY*( 2) C 4 1.50 1.91 0.048 5. BD ( 1) C 2 - C 3 /174. RY*( 1) C 7 1.07 1.53 0.036 5. BD ( 1) C 2 - C 3 /175. RY*( 2) C 7 0.66 1.81 0.031 5. BD ( 1) C 2 - C 3 /309. BD*( 1) C 1 - C 2 0.84 1.06 0.027 5. BD ( 1) C 2 - C 3 /310. BD*( 1) C 1 - F 14 0.82 0.89 0.025 5. BD ( 1) C 2 - C 3 /312. BD*( 1) C 1 - F 16 0.75 0.89 0.023 5. BD ( 1) C 2 - C 3 /314. BD*( 1) C 2 - C 7 5.19 1.29 0.073 5. BD ( 1) C 2 - C 3 /316. BD*( 1) C 3 - C 4 2.99 1.26 0.055 5. BD ( 1) C 2 - C 3 /318. BD*( 1) C 3 - H 13 1.32 1.12 0.034 5. BD ( 1) C 2 - C 3 /320. BD*( 1) C 4 - H 12 2.95 1.10 0.051 6. BD ( 1) C 2 - C 7 / 42. RY*( 1) C 1 1.06 1.89 0.040 6. BD ( 1) C 2 - C 7 / 50. RY*( 9) C 1 0.97 2.91 0.048 6. BD ( 1) C 2 - C 7 / 86. RY*( 1) C 3 0.76 2.01 0.035 6. BD ( 1) C 2 - C 7 / 87. RY*( 2) C 3 0.70 1.60 0.030 6. BD ( 1) C 2 - C 7 / 93. RY*( 8) C 3 0.85 2.99 0.045 6. BD ( 1) C 2 - C 7 /153. RY*( 2) C 6 2.60 1.68 0.059 6. BD ( 1) C 2 - C 7 /176. RY*( 3) C 7 0.80 1.69 0.033 6. BD ( 1) C 2 - C 7 /309. BD*( 1) C 1 - C 2 1.24 1.03 0.032 6. BD ( 1) C 2 - C 7 /311. BD*( 1) C 1 - F 15 2.29 0.85 0.040 6. BD ( 1) C 2 - C 7 /313. BD*( 1) C 2 - C 3 5.58 1.22 0.074 6. BD ( 1) C 2 - C 7 /318. BD*( 1) C 3 - H 13 2.66 1.09 0.048 6. BD ( 1) C 2 - C 7 /324. BD*( 1) C 6 - C 7 0.92 1.25 0.030 6. BD ( 1) C 2 - C 7 /325. BD*( 1) C 6 - N 8 5.57 1.06 0.069 7. BD ( 2) C 2 - C 7 / 88. RY*( 3) C 3 1.95 0.60 0.034 7. BD ( 2) C 2 - C 7 /310. BD*( 1) C 1 - F 14 7.18 0.42 0.053 7. BD ( 2) C 2 - C 7 /312. BD*( 1) C 1 - F 16 7.67 0.42 0.055 7. BD ( 2) C 2 - C 7 /317. BD*( 2) C 3 - C 4 28.46 0.24 0.074 7. BD ( 2) C 2 - C 7 /322. BD*( 2) C 5 - C 6 20.38 0.25 0.064 8. BD ( 1) C 3 - C 4 / 65. RY*( 2) C 2 1.59 1.88 0.049 8. BD ( 1) C 3 - C 4 /130. RY*( 1) C 5 1.10 1.97 0.042 8. BD ( 1) C 3 - C 4 /131. RY*( 2) C 5 1.00 1.70 0.037 8. BD ( 1) C 3 - C 4 /133. RY*( 4) C 5 0.62 2.32 0.034 8. BD ( 1) C 3 - C 4 /309. BD*( 1) C 1 - C 2 2.94 1.07 0.051 8. BD ( 1) C 3 - C 4 /313. BD*( 1) C 2 - C 3 3.69 1.25 0.061 8. BD ( 1) C 3 - C 4 /318. BD*( 1) C 3 - H 13 1.13 1.13 0.032 8. BD ( 1) C 3 - C 4 /319. BD*( 1) C 4 - C 5 3.05 1.26 0.055 8. BD ( 1) C 3 - C 4 /320. BD*( 1) C 4 - H 12 1.10 1.11 0.031 8. BD ( 1) C 3 - C 4 /323. BD*( 1) C 5 - H 11 2.67 1.11 0.049 9. BD ( 2) C 3 - C 4 / 66. RY*( 3) C 2 0.94 0.94 0.028 9. BD ( 2) C 3 - C 4 /132. RY*( 3) C 5 1.16 0.73 0.028 9. BD ( 2) C 3 - C 4 /315. BD*( 2) C 2 - C 7 13.33 0.34 0.060 9. BD ( 2) C 3 - C 4 /322. BD*( 2) C 5 - C 6 16.82 0.29 0.064 10. BD ( 1) C 3 - H 13 / 64. RY*( 1) C 2 1.82 1.74 0.050 10. BD ( 1) C 3 - H 13 / 65. RY*( 2) C 2 0.59 1.70 0.029 10. BD ( 1) C 3 - H 13 /108. RY*( 1) C 4 1.33 1.74 0.043 10. BD ( 1) C 3 - H 13 /309. BD*( 1) C 1 - C 2 0.62 0.89 0.021 10. BD ( 1) C 3 - H 13 /313. BD*( 1) C 2 - C 3 0.64 1.07 0.024 10. BD ( 1) C 3 - H 13 /314. BD*( 1) C 2 - C 7 4.84 1.12 0.066 10. BD ( 1) C 3 - H 13 /316. BD*( 1) C 3 - C 4 0.76 1.10 0.026 10. BD ( 1) C 3 - H 13 /319. BD*( 1) C 4 - C 5 3.91 1.08 0.058 11. BD ( 1) C 4 - C 5 / 86. RY*( 1) C 3 1.13 2.04 0.043 11. BD ( 1) C 4 - C 5 / 87. RY*( 2) C 3 1.14 1.63 0.039 11. BD ( 1) C 4 - C 5 /152. RY*( 1) C 6 1.49 1.68 0.045 11. BD ( 1) C 4 - C 5 /154. RY*( 3) C 6 0.88 1.58 0.033 11. BD ( 1) C 4 - C 5 /316. BD*( 1) C 3 - C 4 3.10 1.27 0.056 11. BD ( 1) C 4 - C 5 /318. BD*( 1) C 3 - H 13 2.74 1.12 0.050 11. BD ( 1) C 4 - C 5 /320. BD*( 1) C 4 - H 12 0.98 1.11 0.029 11. BD ( 1) C 4 - C 5 /321. BD*( 1) C 5 - C 6 3.64 1.26 0.061 11. BD ( 1) C 4 - C 5 /323. BD*( 1) C 5 - H 11 1.04 1.10 0.030 11. BD ( 1) C 4 - C 5 /325. BD*( 1) C 6 - N 8 3.88 1.08 0.058 12. BD ( 1) C 4 - H 12 / 86. RY*( 1) C 3 1.67 1.87 0.050 12. BD ( 1) C 4 - H 12 / 91. RY*( 6) C 3 0.54 2.31 0.032 12. BD ( 1) C 4 - H 12 /130. RY*( 1) C 5 1.63 1.79 0.049 12. BD ( 1) C 4 - H 12 /135. RY*( 6) C 5 0.50 2.14 0.029 12. BD ( 1) C 4 - H 12 /313. BD*( 1) C 2 - C 3 3.64 1.08 0.056 12. BD ( 1) C 4 - H 12 /316. BD*( 1) C 3 - C 4 0.62 1.10 0.023 12. BD ( 1) C 4 - H 12 /319. BD*( 1) C 4 - C 5 0.54 1.09 0.022 12. BD ( 1) C 4 - H 12 /321. BD*( 1) C 5 - C 6 3.41 1.10 0.055 13. BD ( 1) C 5 - C 6 /108. RY*( 1) C 4 1.33 1.91 0.045 13. BD ( 1) C 5 - C 6 /109. RY*( 2) C 4 1.42 1.92 0.047 13. BD ( 1) C 5 - C 6 /174. RY*( 1) C 7 0.82 1.53 0.032 13. BD ( 1) C 5 - C 6 /175. RY*( 2) C 7 1.06 1.81 0.039 13. BD ( 1) C 5 - C 6 /197. RY*( 2) N 8 0.68 1.46 0.028 13. BD ( 1) C 5 - C 6 /319. BD*( 1) C 4 - C 5 3.16 1.26 0.056 13. BD ( 1) C 5 - C 6 /320. BD*( 1) C 4 - H 12 2.56 1.11 0.048 13. BD ( 1) C 5 - C 6 /323. BD*( 1) C 5 - H 11 1.22 1.10 0.033 13. BD ( 1) C 5 - C 6 /324. BD*( 1) C 6 - C 7 3.98 1.28 0.064 13. BD ( 1) C 5 - C 6 /325. BD*( 1) C 6 - N 8 0.70 1.08 0.025 13. BD ( 1) C 5 - C 6 /327. BD*( 1) N 8 - H 10 1.38 1.11 0.035 14. BD ( 2) C 5 - C 6 /110. RY*( 3) C 4 1.34 0.63 0.028 14. BD ( 2) C 5 - C 6 /181. RY*( 8) C 7 0.52 2.55 0.035 14. BD ( 2) C 5 - C 6 /196. RY*( 1) N 8 1.06 0.80 0.028 14. BD ( 2) C 5 - C 6 /315. BD*( 2) C 2 - C 7 15.83 0.33 0.066 14. BD ( 2) C 5 - C 6 /317. BD*( 2) C 3 - C 4 21.45 0.27 0.070 14. BD ( 2) C 5 - C 6 /326. BD*( 1) N 8 - H 9 1.00 0.65 0.025 15. BD ( 1) C 5 - H 11 /108. RY*( 1) C 4 1.31 1.74 0.043 15. BD ( 1) C 5 - H 11 /153. RY*( 2) C 6 2.44 1.53 0.055 15. BD ( 1) C 5 - H 11 /316. BD*( 1) C 3 - C 4 3.76 1.10 0.057 15. BD ( 1) C 5 - H 11 /319. BD*( 1) C 4 - C 5 0.54 1.08 0.022 15. BD ( 1) C 5 - H 11 /321. BD*( 1) C 5 - C 6 0.70 1.09 0.025 15. BD ( 1) C 5 - H 11 /324. BD*( 1) C 6 - C 7 4.91 1.11 0.066 15. BD ( 1) C 5 - H 11 /325. BD*( 1) C 6 - N 8 0.55 0.91 0.020 16. BD ( 1) C 6 - C 7 / 64. RY*( 1) C 2 2.05 1.87 0.056 16. BD ( 1) C 6 - C 7 /130. RY*( 1) C 5 0.98 1.92 0.039 16. BD ( 1) C 6 - C 7 /131. RY*( 2) C 5 0.66 1.66 0.030 16. BD ( 1) C 6 - C 7 /137. RY*( 8) C 5 0.51 3.17 0.036 16. BD ( 1) C 6 - C 7 /309. BD*( 1) C 1 - C 2 4.41 1.02 0.061 16. BD ( 1) C 6 - C 7 /314. BD*( 1) C 2 - C 7 1.22 1.26 0.035 16. BD ( 1) C 6 - C 7 /321. BD*( 1) C 5 - C 6 4.70 1.22 0.068 16. BD ( 1) C 6 - C 7 /323. BD*( 1) C 5 - H 11 2.78 1.06 0.049 16. BD ( 1) C 6 - C 7 /325. BD*( 1) C 6 - N 8 0.80 1.05 0.026 16. BD ( 1) C 6 - C 7 /326. BD*( 1) N 8 - H 9 1.48 1.05 0.035 17. BD ( 1) C 6 - N 8 /130. RY*( 1) C 5 0.69 2.03 0.033 17. BD ( 1) C 6 - N 8 /314. BD*( 1) C 2 - C 7 1.07 1.36 0.034 17. BD ( 1) C 6 - N 8 /319. BD*( 1) C 4 - C 5 1.95 1.32 0.045 17. BD ( 1) C 6 - N 8 /321. BD*( 1) C 5 - C 6 0.78 1.33 0.029 17. BD ( 1) C 6 - N 8 /324. BD*( 1) C 6 - C 7 1.28 1.35 0.037 18. BD ( 1) N 8 - H 9 /153. RY*( 2) C 6 0.70 1.65 0.030 18. BD ( 1) N 8 - H 9 /322. BD*( 2) C 5 - C 6 1.46 0.67 0.031 18. BD ( 1) N 8 - H 9 /324. BD*( 1) C 6 - C 7 3.11 1.22 0.055 19. BD ( 1) N 8 - H 10 /154. RY*( 3) C 6 1.47 1.51 0.042 19. BD ( 1) N 8 - H 10 /321. BD*( 1) C 5 - C 6 4.28 1.19 0.064 20. CR ( 1) C 1 / 64. RY*( 1) C 2 0.72 11.54 0.081 20. CR ( 1) C 1 /309. BD*( 1) C 1 - C 2 2.24 10.70 0.141 20. CR ( 1) C 1 /310. BD*( 1) C 1 - F 14 0.73 10.53 0.080 20. CR ( 1) C 1 /311. BD*( 1) C 1 - F 15 0.77 10.51 0.082 20. CR ( 1) C 1 /312. BD*( 1) C 1 - F 16 0.74 10.53 0.081 20. CR ( 1) C 1 /314. BD*( 1) C 2 - C 7 0.64 10.93 0.075 21. CR ( 1) C 2 / 44. RY*( 3) C 1 1.45 11.21 0.114 21. CR ( 1) C 2 / 50. RY*( 9) C 1 0.60 12.28 0.077 21. CR ( 1) C 2 / 87. RY*( 2) C 3 1.40 10.97 0.111 21. CR ( 1) C 2 /175. RY*( 2) C 7 0.80 11.15 0.084 21. CR ( 1) C 2 /176. RY*( 3) C 7 0.98 11.06 0.093 21. CR ( 1) C 2 /314. BD*( 1) C 2 - C 7 0.59 10.64 0.071 21. CR ( 1) C 2 /316. BD*( 1) C 3 - C 4 0.61 10.61 0.072 21. CR ( 1) C 2 /318. BD*( 1) C 3 - H 13 0.54 10.46 0.067 22. CR ( 1) C 3 / 64. RY*( 1) C 2 1.86 11.24 0.129 22. CR ( 1) C 3 /109. RY*( 2) C 4 1.41 11.25 0.112 22. CR ( 1) C 3 /309. BD*( 1) C 1 - C 2 0.50 10.39 0.066 22. CR ( 1) C 3 /314. BD*( 1) C 2 - C 7 1.30 10.63 0.105 22. CR ( 1) C 3 /319. BD*( 1) C 4 - C 5 0.78 10.59 0.082 23. CR ( 1) C 4 / 87. RY*( 2) C 3 1.14 10.97 0.100 23. CR ( 1) C 4 / 89. RY*( 4) C 3 0.63 11.68 0.076 23. CR ( 1) C 4 /131. RY*( 2) C 5 0.83 11.03 0.085 23. CR ( 1) C 4 /133. RY*( 4) C 5 0.59 11.65 0.074 23. CR ( 1) C 4 /313. BD*( 1) C 2 - C 3 0.75 10.58 0.080 23. CR ( 1) C 4 /321. BD*( 1) C 5 - C 6 0.69 10.60 0.077 24. CR ( 1) C 5 /109. RY*( 2) C 4 1.54 11.25 0.117 24. CR ( 1) C 5 /152. RY*( 1) C 6 0.78 11.01 0.083 24. CR ( 1) C 5 /153. RY*( 2) C 6 1.78 11.04 0.125 24. CR ( 1) C 5 /316. BD*( 1) C 3 - C 4 0.76 10.60 0.081 24. CR ( 1) C 5 /324. BD*( 1) C 6 - C 7 1.19 10.61 0.101 24. CR ( 1) C 5 /325. BD*( 1) C 6 - N 8 0.64 10.42 0.074 25. CR ( 1) C 6 /131. RY*( 2) C 5 1.62 11.06 0.120 25. CR ( 1) C 6 /175. RY*( 2) C 7 1.57 11.18 0.118 25. CR ( 1) C 6 /319. BD*( 1) C 4 - C 5 0.70 10.62 0.077 25. CR ( 1) C 6 /321. BD*( 1) C 5 - C 6 0.50 10.63 0.066 25. CR ( 1) C 6 /323. BD*( 1) C 5 - H 11 0.52 10.47 0.066 25. CR ( 1) C 6 /324. BD*( 1) C 6 - C 7 0.60 10.65 0.072 26. CR ( 1) C 7 / 65. RY*( 2) C 2 1.67 11.14 0.122 26. CR ( 1) C 7 /152. RY*( 1) C 6 1.79 10.94 0.125 26. CR ( 1) C 7 /154. RY*( 3) C 6 0.64 10.84 0.074 26. CR ( 1) C 7 /309. BD*( 1) C 1 - C 2 0.58 10.33 0.070 26. CR ( 1) C 7 /313. BD*( 1) C 2 - C 3 1.45 10.51 0.112 26. CR ( 1) C 7 /321. BD*( 1) C 5 - C 6 1.37 10.53 0.109 26. CR ( 1) C 7 /325. BD*( 1) C 6 - N 8 0.66 10.35 0.075 27. CR ( 1) N 8 /153. RY*( 2) C 6 1.16 15.15 0.118 27. CR ( 1) N 8 /154. RY*( 3) C 6 1.07 15.02 0.113 27. CR ( 1) N 8 /324. BD*( 1) C 6 - C 7 0.58 14.73 0.083 28. CR ( 1) F 14 / 42. RY*( 1) C 1 0.80 25.68 0.128 28. CR ( 1) F 14 / 43. RY*( 2) C 1 1.64 25.65 0.184 28. CR ( 1) F 14 / 44. RY*( 3) C 1 0.68 25.63 0.118 29. CR ( 1) F 15 / 42. RY*( 1) C 1 1.96 25.69 0.201 29. CR ( 1) F 15 / 44. RY*( 3) C 1 1.07 25.64 0.148 30. CR ( 1) F 16 / 42. RY*( 1) C 1 0.58 25.68 0.110 30. CR ( 1) F 16 / 43. RY*( 2) C 1 1.79 25.65 0.192 30. CR ( 1) F 16 / 44. RY*( 3) C 1 0.70 25.63 0.120 31. LP ( 1) C 7 / 64. RY*( 1) C 2 1.31 1.41 0.040 31. LP ( 1) C 7 / 65. RY*( 2) C 2 1.85 1.38 0.047 31. LP ( 1) C 7 / 70. RY*( 7) C 2 0.54 2.21 0.032 31. LP ( 1) C 7 /152. RY*( 1) C 6 3.65 1.18 0.061 31. LP ( 1) C 7 /154. RY*( 3) C 6 0.64 1.08 0.024 31. LP ( 1) C 7 /157. RY*( 6) C 6 0.52 1.70 0.028 31. LP ( 1) C 7 /309. BD*( 1) C 1 - C 2 3.62 0.56 0.041 31. LP ( 1) C 7 /313. BD*( 1) C 2 - C 3 12.54 0.75 0.089 31. LP ( 1) C 7 /321. BD*( 1) C 5 - C 6 13.07 0.76 0.092 31. LP ( 1) C 7 /325. BD*( 1) C 6 - N 8 3.93 0.59 0.044 31. LP ( 1) C 7 /327. BD*( 1) N 8 - H 10 1.20 0.61 0.025 32. LP ( 1) N 8 /155. RY*( 4) C 6 0.51 2.37 0.032 32. LP ( 1) N 8 /156. RY*( 5) C 6 0.92 2.15 0.041 32. LP ( 1) N 8 /219. RY*( 2) H 9 0.60 2.42 0.035 32. LP ( 1) N 8 /224. RY*( 2) H 10 0.64 2.38 0.036 32. LP ( 1) N 8 /322. BD*( 2) C 5 - C 6 15.79 0.36 0.072 32. LP ( 1) N 8 /324. BD*( 1) C 6 - C 7 1.41 0.91 0.033 33. LP ( 1) F 14 / 42. RY*( 1) C 1 2.76 2.32 0.071 33. LP ( 1) F 14 / 43. RY*( 2) C 1 5.22 2.29 0.098 33. LP ( 1) F 14 / 44. RY*( 3) C 1 2.36 2.27 0.065 33. LP ( 1) F 14 / 45. RY*( 4) C 1 0.59 2.28 0.033 33. LP ( 1) F 14 / 47. RY*( 6) C 1 0.99 3.07 0.049 33. LP ( 1) F 14 /309. BD*( 1) C 1 - C 2 0.63 1.46 0.028 34. LP ( 2) F 14 / 44. RY*( 3) C 1 0.84 1.62 0.033 34. LP ( 2) F 14 / 48. RY*( 7) C 1 0.52 2.64 0.034 34. LP ( 2) F 14 /309. BD*( 1) C 1 - C 2 4.95 0.81 0.057 34. LP ( 2) F 14 /311. BD*( 1) C 1 - F 15 3.90 0.63 0.045 34. LP ( 2) F 14 /312. BD*( 1) C 1 - F 16 5.60 0.64 0.054 35. LP ( 3) F 14 / 42. RY*( 1) C 1 0.62 1.67 0.029 35. LP ( 3) F 14 / 46. RY*( 5) C 1 0.61 2.45 0.035 35. LP ( 3) F 14 /311. BD*( 1) C 1 - F 15 11.03 0.63 0.075 35. LP ( 3) F 14 /312. BD*( 1) C 1 - F 16 8.77 0.64 0.068 36. LP ( 1) F 15 / 42. RY*( 1) C 1 6.88 2.33 0.113 36. LP ( 1) F 15 / 44. RY*( 3) C 1 3.94 2.28 0.085 36. LP ( 1) F 15 /309. BD*( 1) C 1 - C 2 0.59 1.47 0.027 37. LP ( 2) F 15 / 49. RY*( 8) C 1 0.55 3.22 0.038 37. LP ( 2) F 15 /309. BD*( 1) C 1 - C 2 4.61 0.82 0.055 37. LP ( 2) F 15 /310. BD*( 1) C 1 - F 14 4.18 0.65 0.047 37. LP ( 2) F 15 /312. BD*( 1) C 1 - F 16 4.20 0.65 0.047 38. LP ( 3) F 15 / 43. RY*( 2) C 1 1.17 1.65 0.040 38. LP ( 3) F 15 / 48. RY*( 7) C 1 0.71 2.65 0.039 38. LP ( 3) F 15 /310. BD*( 1) C 1 - F 14 8.95 0.65 0.069 38. LP ( 3) F 15 /312. BD*( 1) C 1 - F 16 8.95 0.65 0.069 39. LP ( 1) F 16 / 42. RY*( 1) C 1 2.04 2.32 0.061 39. LP ( 1) F 16 / 43. RY*( 2) C 1 5.73 2.29 0.102 39. LP ( 1) F 16 / 44. RY*( 3) C 1 2.43 2.27 0.066 39. LP ( 1) F 16 / 45. RY*( 4) C 1 0.70 2.28 0.036 39. LP ( 1) F 16 / 47. RY*( 6) C 1 0.96 3.07 0.048 39. LP ( 1) F 16 /309. BD*( 1) C 1 - C 2 0.62 1.46 0.027 40. LP ( 2) F 16 / 44. RY*( 3) C 1 0.84 1.62 0.033 40. LP ( 2) F 16 / 48. RY*( 7) C 1 0.55 2.64 0.034 40. LP ( 2) F 16 /309. BD*( 1) C 1 - C 2 4.90 0.81 0.057 40. LP ( 2) F 16 /310. BD*( 1) C 1 - F 14 5.54 0.65 0.054 40. LP ( 2) F 16 /311. BD*( 1) C 1 - F 15 3.84 0.63 0.044 41. LP ( 3) F 16 / 42. RY*( 1) C 1 0.70 1.67 0.031 41. LP ( 3) F 16 / 46. RY*( 5) C 1 0.60 2.45 0.035 41. LP ( 3) F 16 /310. BD*( 1) C 1 - F 14 8.65 0.64 0.067 41. LP ( 3) F 16 /311. BD*( 1) C 1 - F 15 10.94 0.63 0.075 312. BD*( 1) C 1 - F 16 / 47. RY*( 6) C 1 0.84 1.78 0.151 315. BD*( 2) C 2 - C 7 /177. RY*( 4) C 7 1.73 0.82 0.095 315. BD*( 2) C 2 - C 7 /310. BD*( 1) C 1 - F 14 4.01 0.12 0.048 315. BD*( 2) C 2 - C 7 /312. BD*( 1) C 1 - F 16 4.39 0.12 0.049 317. BD*( 2) C 3 - C 4 / 88. RY*( 3) C 3 2.39 0.36 0.060 317. BD*( 2) C 3 - C 4 / 90. RY*( 5) C 3 0.52 2.27 0.070 317. BD*( 2) C 3 - C 4 /110. RY*( 3) C 4 2.37 0.35 0.059 317. BD*( 2) C 3 - C 4 /127. RY*( 20) C 4 0.64 0.69 0.043 317. BD*( 2) C 3 - C 4 /315. BD*( 2) C 2 - C 7 39.08 0.06 0.075 322. BD*( 2) C 5 - C 6 /132. RY*( 3) C 5 2.37 0.43 0.065 322. BD*( 2) C 5 - C 6 /196. RY*( 1) N 8 0.78 0.52 0.041 322. BD*( 2) C 5 - C 6 /315. BD*( 2) C 2 - C 7 65.46 0.05 0.088 322. BD*( 2) C 5 - C 6 /326. BD*( 1) N 8 - H 9 1.11 0.36 0.040 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H5F3N) 1. BD ( 1) C 1 - C 2 1.98580 -0.51610 316(v),314(g),86(v),324(v) 313(g),176(v),174(v) 2. BD ( 1) C 1 - F 14 1.99370 -0.85928 311(g),312(g),313(v),43(g) 3. BD ( 1) C 1 - F 15 1.99393 -0.84908 314(v),312(g),310(g),42(g) 4. BD ( 1) C 1 - F 16 1.99364 -0.85646 311(g),310(g),313(v),43(g) 5. BD ( 1) C 2 - C 3 1.97302 -0.52896 314(g),316(g),320(v),109(v) 318(g),108(v),174(v),309(g) 310(v),312(v),42(v),175(v) 50(v),44(v) 6. BD ( 1) C 2 - C 7 1.96253 -0.50629 313(g),325(v),318(v),153(v) 311(v),309(g),42(v),50(v) 324(g),93(v),176(g),86(v) 87(v) 7. BD ( 2) C 2 - C 7 1.60270 -0.05766 317(v),322(v),312(v),310(v) 88(v) 8. BD ( 1) C 3 - C 4 1.97661 -0.54106 313(g),319(g),309(v),323(v) 65(v),318(g),130(v),320(g) 131(v),133(v) 9. BD ( 2) C 3 - C 4 1.73951 -0.09945 322(v),315(v),132(v),66(v) 10. BD ( 1) C 3 - H 13 1.97831 -0.36307 314(v),319(v),64(v),108(v) 316(g),313(g),309(v),65(v) 11. BD ( 1) C 4 - C 5 1.97618 -0.53559 325(v),321(g),316(g),318(v) 152(v),87(v),86(v),323(g) 320(g),154(v) 12. BD ( 1) C 4 - H 12 1.97998 -0.36832 313(v),321(v),86(v),130(v) 316(g),91(v),319(g),135(v) 13. BD ( 1) C 5 - C 6 1.97520 -0.53536 324(g),319(g),320(v),109(v) 327(v),108(v),323(g),175(v) 174(v),325(g),197(v) 14. BD ( 2) C 5 - C 6 1.68627 -0.09146 317(v),315(v),110(v),196(v) 326(v),181(v) 15. BD ( 1) C 5 - H 11 1.97897 -0.36411 324(v),316(v),153(v),108(v) 321(g),325(v),319(g) 16. BD ( 1) C 6 - C 7 1.96703 -0.49630 321(g),309(v),323(v),64(v) 326(v),314(g),130(v),325(g) 131(v),137(v) 17. BD ( 1) C 6 - N 8 1.99175 -0.60021 319(v),324(g),314(v),321(g) 130(v) 18. BD ( 1) N 8 - H 9 1.98440 -0.47583 324(v),322(v),153(v) 19. BD ( 1) N 8 - H 10 1.98937 -0.46504 321(v),154(v) 20. CR ( 1) C 1 1.99901 -10.16956 309(g),311(g),312(g),310(g) 64(v),314(v),313(v) 21. CR ( 1) C 2 1.99887 -9.87500 44(v),87(v),176(v),175(v) 316(v),50(v),314(g),318(v) 22. CR ( 1) C 3 1.99904 -9.86695 64(v),109(v),314(v),319(v) 309(v) 23. CR ( 1) C 4 1.99915 -9.87303 87(v),131(v),313(v),321(v) 89(v),133(v) 24. CR ( 1) C 5 1.99901 -9.86724 153(v),109(v),324(v),152(v) 316(v),325(v) 25. CR ( 1) C 6 1.99896 -9.89880 131(v),175(v),319(v),324(g) 323(v),321(g) 26. CR ( 1) C 7 1.99901 -9.80289 152(v),65(v),313(v),321(v) 325(v),154(v),309(v) 27. CR ( 1) N 8 1.99946 -13.98262 153(v),154(v),324(v) 28. CR ( 1) F 14 1.99991 -24.29055 43(v),42(v),44(v) 29. CR ( 1) F 15 1.99992 -24.30085 42(v),44(v) 30. CR ( 1) F 16 1.99991 -24.29104 43(v),44(v),42(v) 31. LP ( 1) C 7 1.85255 -0.03617 321(v),313(v),325(v),152(v) 309(v),65(v),64(v),327(r) 154(v),70(v),157(v) 32. LP ( 1) N 8 1.89825 -0.16642 322(v),324(v),156(v),224(v) 219(v),155(v) 33. LP ( 1) F 14 1.98961 -0.93297 43(v),42(v),44(v),47(v) 309(v),45(v) 34. LP ( 2) F 14 1.95806 -0.28314 312(v),309(v),311(v),44(v) 48(v) 35. LP ( 3) F 14 1.94120 -0.28265 311(v),312(v),42(v),46(v) 36. LP ( 1) F 15 1.99018 -0.94175 42(v),44(v),309(v) 37. LP ( 2) F 15 1.96305 -0.29220 309(v),312(v),310(v),49(v) 38. LP ( 3) F 15 1.94921 -0.29131 312(v),310(v),43(v),48(v) 39. LP ( 1) F 16 1.98967 -0.93396 43(v),44(v),42(v),47(v) 45(v),309(v) 40. LP ( 2) F 16 1.95858 -0.28337 310(v),309(v),311(v),44(v) 48(v) 41. LP ( 3) F 16 1.94181 -0.28270 311(v),310(v),42(v),46(v) 42. RY*( 1) C 1 0.01346 1.38595 43. RY*( 2) C 1 0.01252 1.35785 44. RY*( 3) C 1 0.01029 1.33654 45. RY*( 4) C 1 0.00411 1.34853 46. RY*( 5) C 1 0.00382 2.16251 47. RY*( 6) C 1 0.00329 2.13546 48. RY*( 7) C 1 0.00235 2.35936 49. RY*( 8) C 1 0.00147 2.92965 50. RY*( 9) C 1 0.00074 2.40386 51. RY*( 10) C 1 0.00015 2.99748 52. RY*( 11) C 1 0.00008 2.75027 53. RY*( 12) C 1 0.00006 1.62337 54. RY*( 13) C 1 0.00002 2.71389 55. RY*( 14) C 1 0.00001 3.03346 56. RY*( 15) C 1 0.00000 1.00147 57. RY*( 16) C 1 0.00001 2.93830 58. RY*( 17) C 1 0.00001 18.73163 59. RY*( 18) C 1 0.00000 3.03429 60. RY*( 19) C 1 0.00001 2.17531 61. RY*( 20) C 1 0.00000 2.57843 62. RY*( 21) C 1 0.00001 2.88400 63. RY*( 22) C 1 0.00001 3.27527 64. RY*( 1) C 2 0.00740 1.37360 65. RY*( 2) C 2 0.00667 1.34113 66. RY*( 3) C 2 0.00263 0.83624 67. RY*( 4) C 2 0.00142 1.85594 68. RY*( 5) C 2 0.00106 1.60942 69. RY*( 6) C 2 0.00097 1.63950 70. RY*( 7) C 2 0.00088 2.17484 71. RY*( 8) C 2 0.00040 2.73562 72. RY*( 9) C 2 0.00022 1.99397 73. RY*( 10) C 2 0.00023 2.46680 74. RY*( 11) C 2 0.00020 2.81803 75. RY*( 12) C 2 0.00019 1.85950 76. RY*( 13) C 2 0.00009 2.90653 77. RY*( 14) C 2 0.00007 2.07314 78. RY*( 15) C 2 0.00004 2.11003 79. RY*( 16) C 2 0.00002 2.39861 80. RY*( 17) C 2 0.00002 2.91944 81. RY*( 18) C 2 0.00002 2.05055 82. RY*( 19) C 2 0.00000 3.19758 83. RY*( 20) C 2 0.00001 2.01150 84. RY*( 21) C 2 0.00000 21.27303 85. RY*( 22) C 2 0.00000 3.61153 86. RY*( 1) C 3 0.00660 1.50317 87. RY*( 2) C 3 0.00324 1.09544 88. RY*( 3) C 3 0.00258 0.54089 89. RY*( 4) C 3 0.00114 1.80247 90. RY*( 5) C 3 0.00060 2.45509 91. RY*( 6) C 3 0.00058 1.93934 92. RY*( 7) C 3 0.00027 1.85712 93. RY*( 8) C 3 0.00023 2.47961 94. RY*( 9) C 3 0.00016 1.98780 95. RY*( 10) C 3 0.00008 1.77541 96. RY*( 11) C 3 0.00005 4.26238 97. RY*( 12) C 3 0.00005 1.39141 98. RY*( 13) C 3 0.00003 2.25249 99. RY*( 14) C 3 0.00003 3.06404 100. RY*( 15) C 3 0.00001 2.97801 101. RY*( 16) C 3 0.00000 2.96817 102. RY*( 17) C 3 0.00001 3.12235 103. RY*( 18) C 3 0.00001 1.03119 104. RY*( 19) C 3 0.00000 2.87740 105. RY*( 20) C 3 0.00001 2.00601 106. RY*( 21) C 3 0.00000 18.75156 107. RY*( 22) C 3 0.00000 3.65696 108. RY*( 1) C 4 0.00669 1.37217 109. RY*( 2) C 4 0.00224 1.38030 110. RY*( 3) C 4 0.00200 0.53509 111. RY*( 4) C 4 0.00134 1.80858 112. RY*( 5) C 4 0.00050 2.94768 113. RY*( 6) C 4 0.00042 2.24659 114. RY*( 7) C 4 0.00017 2.44336 115. RY*( 8) C 4 0.00010 1.81729 116. RY*( 9) C 4 0.00008 1.75073 117. RY*( 10) C 4 0.00006 2.03848 118. RY*( 11) C 4 0.00003 3.23092 119. RY*( 12) C 4 0.00004 2.16778 120. RY*( 13) C 4 0.00003 1.41312 121. RY*( 14) C 4 0.00004 2.70676 122. RY*( 15) C 4 0.00002 2.27562 123. RY*( 16) C 4 0.00000 2.92512 124. RY*( 17) C 4 0.00000 3.16798 125. RY*( 18) C 4 0.00000 3.32534 126. RY*( 19) C 4 0.00000 19.89464 127. RY*( 20) C 4 0.00000 0.87683 128. RY*( 21) C 4 0.00001 1.14613 129. RY*( 22) C 4 0.00000 3.65524 130. RY*( 1) C 5 0.00650 1.42664 131. RY*( 2) C 5 0.00343 1.16187 132. RY*( 3) C 5 0.00150 0.62658 133. RY*( 4) C 5 0.00108 1.77946 134. RY*( 5) C 5 0.00067 1.98390 135. RY*( 6) C 5 0.00053 1.77532 136. RY*( 7) C 5 0.00032 2.14091 137. RY*( 8) C 5 0.00020 2.67017 138. RY*( 9) C 5 0.00010 1.81605 139. RY*( 10) C 5 0.00009 1.93234 140. RY*( 11) C 5 0.00005 3.69356 141. RY*( 12) C 5 0.00004 2.42320 142. RY*( 13) C 5 0.00001 3.09219 143. RY*( 14) C 5 0.00001 2.74116 144. RY*( 15) C 5 0.00001 2.83384 145. RY*( 16) C 5 0.00001 5.02938 146. RY*( 17) C 5 0.00000 0.80104 147. RY*( 18) C 5 0.00000 2.17802 148. RY*( 19) C 5 0.00000 2.99171 149. RY*( 20) C 5 0.00000 15.39702 150. RY*( 21) C 5 0.00000 3.14686 151. RY*( 22) C 5 0.00000 3.91203 152. RY*( 1) C 6 0.00916 1.14154 153. RY*( 2) C 6 0.00708 1.16938 154. RY*( 3) C 6 0.00293 1.04184 155. RY*( 4) C 6 0.00162 2.20144 156. RY*( 5) C 6 0.00095 1.97992 157. RY*( 6) C 6 0.00055 1.66734 158. RY*( 7) C 6 0.00048 2.71066 159. RY*( 8) C 6 0.00044 2.97504 160. RY*( 9) C 6 0.00027 2.36195 161. RY*( 10) C 6 0.00020 1.74840 162. RY*( 11) C 6 0.00011 1.66835 163. RY*( 12) C 6 0.00005 3.44887 164. RY*( 13) C 6 0.00005 2.62548 165. RY*( 14) C 6 0.00002 2.29105 166. RY*( 15) C 6 0.00002 3.40168 167. RY*( 16) C 6 0.00000 2.98679 168. RY*( 17) C 6 0.00001 2.26543 169. RY*( 18) C 6 0.00001 1.27393 170. RY*( 19) C 6 0.00000 20.85797 171. RY*( 20) C 6 0.00001 1.60792 172. RY*( 21) C 6 0.00000 1.33941 173. RY*( 22) C 6 0.00001 3.61539 174. RY*( 1) C 7 0.00549 0.99681 175. RY*( 2) C 7 0.00274 1.27679 176. RY*( 3) C 7 0.00183 1.18817 177. RY*( 4) C 7 0.00077 1.06151 178. RY*( 5) C 7 0.00063 1.81449 179. RY*( 6) C 7 0.00036 1.77919 180. RY*( 7) C 7 0.00029 1.79675 181. RY*( 8) C 7 0.00021 2.46095 182. RY*( 9) C 7 0.00014 2.36092 183. RY*( 10) C 7 0.00011 2.37589 184. RY*( 11) C 7 0.00009 1.59295 185. RY*( 12) C 7 0.00005 2.22321 186. RY*( 13) C 7 0.00004 1.89902 187. RY*( 14) C 7 0.00002 1.16855 188. RY*( 15) C 7 0.00002 3.33558 189. RY*( 16) C 7 0.00002 3.62580 190. RY*( 17) C 7 0.00001 3.95755 191. RY*( 18) C 7 0.00002 2.85876 192. RY*( 19) C 7 0.00001 3.48387 193. RY*( 20) C 7 0.00000 18.25352 194. RY*( 21) C 7 0.00000 3.51835 195. RY*( 22) C 7 0.00000 3.86877 196. RY*( 1) N 8 0.00377 0.71028 197. RY*( 2) N 8 0.00233 0.92572 198. RY*( 3) N 8 0.00103 0.99572 199. RY*( 4) N 8 0.00028 1.53670 200. RY*( 5) N 8 0.00014 1.72474 201. RY*( 6) N 8 0.00008 1.96604 202. RY*( 7) N 8 0.00008 1.38372 203. RY*( 8) N 8 0.00005 1.78973 204. RY*( 9) N 8 0.00001 1.06809 205. RY*( 10) N 8 0.00001 4.38481 206. RY*( 11) N 8 0.00002 1.81394 207. RY*( 12) N 8 0.00000 3.89697 208. RY*( 13) N 8 0.00001 1.89957 209. RY*( 14) N 8 0.00000 5.22530 210. RY*( 15) N 8 0.00000 1.66425 211. RY*( 16) N 8 0.00000 5.04107 212. RY*( 17) N 8 0.00000 35.32009 213. RY*( 18) N 8 0.00000 5.01372 214. RY*( 19) N 8 0.00000 2.68674 215. RY*( 20) N 8 0.00000 4.75237 216. RY*( 21) N 8 0.00000 1.09700 217. RY*( 22) N 8 0.00000 5.07340 218. RY*( 1) H 9 0.00113 0.97597 219. RY*( 2) H 9 0.00054 2.24933 220. RY*( 3) H 9 0.00026 2.15943 221. RY*( 4) H 9 0.00014 2.41230 222. RY*( 5) H 9 0.00002 2.73385 223. RY*( 1) H 10 0.00690 0.54571 224. RY*( 2) H 10 0.00050 2.21019 225. RY*( 3) H 10 0.00019 2.23024 226. RY*( 4) H 10 0.00012 2.33518 227. RY*( 5) H 10 0.00004 2.89132 228. RY*( 1) H 11 0.00135 1.37368 229. RY*( 2) H 11 0.00024 2.06435 230. RY*( 3) H 11 0.00019 2.15388 231. RY*( 4) H 11 0.00004 2.71780 232. RY*( 5) H 11 0.00005 2.82809 233. RY*( 1) H 12 0.00080 1.23082 234. RY*( 2) H 12 0.00023 2.05618 235. RY*( 3) H 12 0.00016 2.24695 236. RY*( 4) H 12 0.00006 2.71682 237. RY*( 5) H 12 0.00004 2.84171 238. RY*( 1) H 13 0.00120 1.43572 239. RY*( 2) H 13 0.00023 2.08688 240. RY*( 3) H 13 0.00016 2.04355 241. RY*( 4) H 13 0.00009 2.70855 242. RY*( 5) H 13 0.00006 2.94926 243. RY*( 1) F 14 0.00157 0.74627 244. RY*( 2) F 14 0.00085 1.13702 245. RY*( 3) F 14 0.00063 1.50985 246. RY*( 4) F 14 0.00040 1.35350 247. RY*( 5) F 14 0.00021 2.26270 248. RY*( 6) F 14 0.00012 2.26393 249. RY*( 7) F 14 0.00007 3.23153 250. RY*( 8) F 14 0.00007 2.19017 251. RY*( 9) F 14 0.00003 2.51513 252. RY*( 10) F 14 0.00001 2.95749 253. RY*( 11) F 14 0.00000 6.17520 254. RY*( 12) F 14 0.00000 5.97836 255. RY*( 13) F 14 0.00001 2.03130 256. RY*( 14) F 14 0.00000 9.02061 257. RY*( 15) F 14 0.00001 1.89531 258. RY*( 16) F 14 0.00000 8.97648 259. RY*( 17) F 14 0.00001 1.90555 260. RY*( 18) F 14 0.00000 9.17781 261. RY*( 19) F 14 0.00000 6.15898 262. RY*( 20) F 14 0.00000 8.76760 263. RY*( 21) F 14 0.00000 66.74414 264. RY*( 22) F 14 0.00000 8.90840 265. RY*( 1) F 15 0.00160 0.76804 266. RY*( 2) F 15 0.00081 0.62704 267. RY*( 3) F 15 0.00079 1.13244 268. RY*( 4) F 15 0.00037 1.08944 269. RY*( 5) F 15 0.00019 2.76326 270. RY*( 6) F 15 0.00012 2.28260 271. RY*( 7) F 15 0.00010 2.34871 272. RY*( 8) F 15 0.00008 2.83501 273. RY*( 9) F 15 0.00005 2.63885 274. RY*( 10) F 15 0.00003 2.61204 275. RY*( 11) F 15 0.00002 2.52624 276. RY*( 12) F 15 0.00000 6.35569 277. RY*( 13) F 15 0.00000 66.60074 278. RY*( 14) F 15 0.00000 9.29797 279. RY*( 15) F 15 0.00001 2.15691 280. RY*( 16) F 15 0.00000 8.83943 281. RY*( 17) F 15 0.00000 6.14903 282. RY*( 18) F 15 0.00000 8.80599 283. RY*( 19) F 15 0.00001 2.04337 284. RY*( 20) F 15 0.00000 8.62342 285. RY*( 21) F 15 0.00000 6.11094 286. RY*( 22) F 15 0.00000 9.14770 287. RY*( 1) F 16 0.00158 0.73842 288. RY*( 2) F 16 0.00092 1.10202 289. RY*( 3) F 16 0.00063 1.47970 290. RY*( 4) F 16 0.00039 1.31658 291. RY*( 5) F 16 0.00022 2.30352 292. RY*( 6) F 16 0.00012 2.26399 293. RY*( 7) F 16 0.00007 3.18416 294. RY*( 8) F 16 0.00007 2.23132 295. RY*( 9) F 16 0.00003 2.52234 296. RY*( 10) F 16 0.00001 3.00055 297. RY*( 11) F 16 0.00000 6.18865 298. RY*( 12) F 16 0.00000 5.97978 299. RY*( 13) F 16 0.00001 2.06538 300. RY*( 14) F 16 0.00000 9.02278 301. RY*( 15) F 16 0.00001 1.86438 302. RY*( 16) F 16 0.00000 8.95760 303. RY*( 17) F 16 0.00001 1.95431 304. RY*( 18) F 16 0.00000 9.16530 305. RY*( 19) F 16 0.00000 6.12799 306. RY*( 20) F 16 0.00000 8.72794 307. RY*( 21) F 16 0.00000 66.74903 308. RY*( 22) F 16 0.00000 8.91985 309. BD*( 1) C 1 - C 2 0.06951 0.52778 310. BD*( 1) C 1 - F 14 0.09944 0.36219 311. BD*( 1) C 1 - F 15 0.09542 0.34238 312. BD*( 1) C 1 - F 16 0.10121 0.35978 310(g),315(v),47(g) 313. BD*( 1) C 2 - C 3 0.04501 0.71142 314. BD*( 1) C 2 - C 7 0.01687 0.76051 315. BD*( 2) C 2 - C 7 0.24857 0.23856 322(v),317(v),312(v),310(v) 177(g) 316. BD*( 1) C 3 - C 4 0.01664 0.73432 317. BD*( 2) C 3 - C 4 0.38099 0.18189 322(v),315(v),88(g),110(g) 127(g),90(g) 318. BD*( 1) C 3 - H 13 0.01732 0.58682 319. BD*( 1) C 4 - C 5 0.01683 0.72080 320. BD*( 1) C 4 - H 12 0.01457 0.57078 321. BD*( 1) C 5 - C 6 0.04408 0.72722 322. BD*( 2) C 5 - C 6 0.38404 0.19159 317(v),315(v),132(g),326(v) 196(v) 323. BD*( 1) C 5 - H 11 0.01928 0.56634 324. BD*( 1) C 6 - C 7 0.01885 0.74752 325. BD*( 1) C 6 - N 8 0.04200 0.54934 326. BD*( 1) N 8 - H 9 0.01140 0.55581 327. BD*( 1) N 8 - H 10 0.01402 0.57513 ------------------------------- Total Lewis 80.15333 ( 97.7480%) Valence non-Lewis 1.65604 ( 2.0196%) Rydberg non-Lewis 0.19062 ( 0.2325%) ------------------------------- 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) meta benzyne + NH2 anion\\-1,1\C\C,1,1.504 281422\C,2,1.40771105,1,118.0917438\C,3,1.387067051,2,118.2879483,1,17 9.7231318,0\C,4,1.396449961,3,119.5760664,2,0.08595728,0\C,5,1.3974719 68,4,119.778359,3,1.07074117,0\C,2,1.398500206,3,125.1668842,4,-1.0087 5146,0\N,6,1.432582733,7,117.7923554,2,178.6727888,0\H,8,1.014573104,6 ,113.0362124,7,136.0119954,0\H,8,1.015466593,6,107.3607535,7,14.379541 89,0\H,5,1.090100025,6,120.7602264,7,178.2271871,0\H,4,1.085834618,3,1 20.3141101,2,-179.5036671,0\H,3,1.084361174,4,120.1911149,5,-179.95279 25,0\F,1,1.360188133,2,113.8418406,3,-121.2065716,0\F,1,1.375948763,2, 113.4631464,3,-1.5303815,0\F,1,1.362238082,2,113.8247248,3,117.9957658 ,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-624.2310464\RMSD=3.293e-09\ Dipole=1.0857705,-0.4298865,0.2262755\Quadrupole=0.0140547,3.5274419,- 3.5414966,2.2796104,1.2747748,-2.8816489\PG=C01 [X(C7H5F3N1)]\\@ The archive entry for this job was punched. THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 7 minutes 20.6 seconds. Elapsed time: 0 days 0 hours 7 minutes 22.2 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 25 21:01:59 2024.