Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/301082/Gau-688860.inp" -scrdir="/scratch/webmo-1704971/301082/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 688862. 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 4-Nov-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88gb ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=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; -------------------- C6H5N3 benzotriazole -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 N 7 B7 6 A6 1 D5 0 N 5 B8 4 A7 3 D6 0 H 7 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.38237 B2 1.41244 B3 1.38072 B4 1.39942 B5 1.39829 B6 1.36251 B7 1.36151 B8 1.37966 B9 1.00716 B10 1.08236 B11 1.08289 B12 1.08329 B13 1.08264 A1 122.00072 A2 121.43012 A3 117.32004 A4 116.31892 A5 134.65139 A6 110.76367 A7 130.69574 A8 130.18535 A9 121.9927 A10 118.86391 A11 119.11949 A12 121.43321 D1 0.00101 D2 -0.00383 D3 0.00862 D4 179.9798 D5 -179.98037 D6 -179.9666 D7 -0.03797 D8 179.96718 D9 -179.99901 D10 -179.99127 D11 -179.97122 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 1.382374 3 6 0 1.197805 0.000000 2.130867 4 6 0 2.432716 0.000021 1.513301 5 6 0 2.451055 -0.000041 0.114005 6 6 0 1.253347 -0.000189 -0.619958 7 7 0 1.681896 -0.000595 -1.913312 8 7 0 3.042186 -0.001041 -1.971068 9 7 0 3.508789 -0.000649 -0.771806 10 1 0 1.155923 -0.001379 -2.772222 11 1 0 3.356193 0.000547 2.077838 12 1 0 1.138549 -0.000016 3.212130 13 1 0 -0.946369 -0.000002 1.909538 14 1 0 -0.923759 0.000464 -0.564600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382374 0.000000 3 C 2.444449 1.412437 0.000000 4 C 2.864993 2.436236 1.380722 0.000000 5 C 2.453705 2.759788 2.374524 1.399416 0.000000 6 C 1.398294 2.362247 2.751385 2.437561 1.404709 7 N 2.547458 3.700044 4.073049 3.507907 2.168323 8 N 3.624914 4.527744 4.497511 3.537270 2.167248 9 N 3.592671 4.117291 3.710276 2.525796 1.379660 10 H 3.003560 4.312404 4.903268 4.471678 3.163491 11 H 3.947334 3.427492 2.159039 1.082364 2.162386 12 H 3.407943 2.155064 1.082886 2.135624 3.364677 13 H 2.131186 1.083290 2.155567 3.402238 3.842711 14 H 1.082637 2.155003 3.430244 3.947606 3.442364 6 7 8 9 10 6 C 0.000000 7 N 1.362505 0.000000 8 N 2.241750 1.361515 0.000000 9 N 2.260547 2.154199 1.286837 0.000000 10 H 2.154468 1.007161 2.049349 3.088307 0.000000 11 H 3.420536 4.328112 4.061064 2.853726 5.325812 12 H 3.833807 5.154162 5.521718 4.635707 5.984377 13 H 3.352179 4.639178 5.564861 5.199811 5.132106 14 H 2.177810 2.934019 4.207953 4.437388 3.032932 11 12 13 14 11 H 0.000000 12 H 2.490896 0.000000 13 H 4.305853 2.458380 0.000000 14 H 5.029957 4.303116 2.474242 0.000000 Stoichiometry C6H5N3 Framework group C1[X(C6H5N3)] Deg. of freedom 36 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 0.907792 1.437947 -0.000118 2 6 0 2.087828 0.717896 0.000153 3 6 0 2.102851 -0.694461 0.000186 4 6 0 0.932438 -1.426940 -0.000073 5 6 0 -0.271595 -0.713730 -0.000287 6 6 0 -0.274266 0.690976 -0.000170 7 7 0 -1.601535 0.998836 -0.000058 8 7 0 -2.359384 -0.132264 0.000248 9 7 0 -1.578702 -1.155242 0.000047 10 1 0 -2.060757 1.895211 0.000608 11 1 0 0.933323 -2.509304 -0.000576 12 1 0 3.056715 -1.207087 0.000420 13 1 0 3.030776 1.251156 0.000348 14 1 0 0.907000 2.520584 -0.000605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0343842 1.6806532 1.1864141 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 0.6293480000D+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 **** 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 6 1.00 0.000000000000 0.6293480000D+04 0.1969788147D-02 0.9490440000D+03 0.1496128592D-01 0.2187760000D+03 0.7350053084D-01 0.6369160000D+02 0.2489367658D+00 0.1882820000D+02 0.6024594331D+00 0.2720230000D+01 0.2562017589D+00 SP 3 1.00 0.000000000000 0.3063310000D+02 0.1119060795D+00 0.3831191864D-01 0.7026140000D+01 0.9216666549D+00 0.2374031155D+00 0.2112050000D+01 -0.2569191826D-02 0.8175923978D+00 SP 1 1.00 0.000000000000 0.6840090000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2008780000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.6390000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1826000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.4565000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 291 symmetry adapted cartesian basis functions of A symmetry. There are 273 symmetry adapted basis functions of A symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 407.1111690782 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 273 RedAO= T EigKep= 1.53D-06 NBF= 273 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 273 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -395.981822047 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0039 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.40549 -14.39150 -14.34706 -10.23300 -10.21037 Alpha occ. eigenvalues -- -10.20059 -10.19549 -10.19380 -10.18884 -1.10868 Alpha occ. eigenvalues -- -0.92102 -0.88096 -0.78987 -0.77078 -0.66541 Alpha occ. eigenvalues -- -0.65546 -0.63430 -0.56860 -0.53765 -0.48451 Alpha occ. eigenvalues -- -0.48310 -0.46782 -0.46107 -0.39383 -0.38463 Alpha occ. eigenvalues -- -0.37391 -0.34972 -0.33689 -0.28338 -0.26656 Alpha occ. eigenvalues -- -0.25478 Alpha virt. eigenvalues -- -0.05889 -0.01047 -0.00714 0.00591 0.01041 Alpha virt. eigenvalues -- 0.02087 0.03860 0.04089 0.05521 0.05958 Alpha virt. eigenvalues -- 0.07931 0.08068 0.08476 0.08839 0.10750 Alpha virt. eigenvalues -- 0.12110 0.12144 0.12580 0.13266 0.13375 Alpha virt. eigenvalues -- 0.14638 0.15177 0.15928 0.16908 0.17429 Alpha virt. eigenvalues -- 0.17520 0.18309 0.18436 0.18552 0.19536 Alpha virt. eigenvalues -- 0.19839 0.20769 0.22040 0.22412 0.23104 Alpha virt. eigenvalues -- 0.23420 0.24427 0.24828 0.25656 0.26229 Alpha virt. eigenvalues -- 0.26629 0.26810 0.27442 0.29396 0.30545 Alpha virt. eigenvalues -- 0.31095 0.33554 0.34827 0.36570 0.37221 Alpha virt. eigenvalues -- 0.39801 0.42059 0.42374 0.45791 0.47566 Alpha virt. eigenvalues -- 0.49113 0.50115 0.50487 0.51169 0.52322 Alpha virt. eigenvalues -- 0.54211 0.54989 0.56136 0.58928 0.58941 Alpha virt. eigenvalues -- 0.60226 0.61801 0.61887 0.63315 0.65023 Alpha virt. eigenvalues -- 0.65555 0.66212 0.68859 0.69000 0.72352 Alpha virt. eigenvalues -- 0.74202 0.74241 0.74818 0.75918 0.76649 Alpha virt. eigenvalues -- 0.77802 0.78806 0.79156 0.80363 0.81048 Alpha virt. eigenvalues -- 0.81884 0.83147 0.84382 0.85197 0.85263 Alpha virt. eigenvalues -- 0.87929 0.88733 0.89336 0.89576 0.93483 Alpha virt. eigenvalues -- 0.97324 0.97601 0.99324 0.99913 1.05268 Alpha virt. eigenvalues -- 1.06411 1.10113 1.14135 1.14278 1.14799 Alpha virt. eigenvalues -- 1.18072 1.19180 1.21818 1.26741 1.28035 Alpha virt. eigenvalues -- 1.29095 1.29958 1.30281 1.30776 1.33394 Alpha virt. eigenvalues -- 1.37122 1.38892 1.41318 1.42697 1.48482 Alpha virt. eigenvalues -- 1.49462 1.52369 1.52773 1.55130 1.57692 Alpha virt. eigenvalues -- 1.59737 1.60152 1.64275 1.69777 1.69789 Alpha virt. eigenvalues -- 1.72133 1.77764 1.79429 1.82358 1.84820 Alpha virt. eigenvalues -- 1.88557 1.89277 1.91886 1.94192 1.94988 Alpha virt. eigenvalues -- 2.01040 2.02115 2.08377 2.14476 2.17811 Alpha virt. eigenvalues -- 2.23620 2.26728 2.30438 2.35316 2.53636 Alpha virt. eigenvalues -- 2.59618 2.61634 2.63171 2.63901 2.69845 Alpha virt. eigenvalues -- 2.73545 2.74091 2.75369 2.77913 2.81832 Alpha virt. eigenvalues -- 2.82890 2.84383 2.89624 2.92590 2.93799 Alpha virt. eigenvalues -- 3.04047 3.07394 3.09274 3.11160 3.11760 Alpha virt. eigenvalues -- 3.19676 3.25605 3.26232 3.28958 3.29236 Alpha virt. eigenvalues -- 3.32051 3.34181 3.35439 3.38402 3.38955 Alpha virt. eigenvalues -- 3.41513 3.44696 3.47880 3.50214 3.54476 Alpha virt. eigenvalues -- 3.56242 3.56475 3.57475 3.58377 3.62636 Alpha virt. eigenvalues -- 3.64132 3.67943 3.71855 3.72896 3.74334 Alpha virt. eigenvalues -- 3.76025 3.81512 3.84040 3.87343 3.91986 Alpha virt. eigenvalues -- 3.92231 3.92587 3.96776 3.97979 3.99738 Alpha virt. eigenvalues -- 4.00150 4.11871 4.16250 4.27403 4.40864 Alpha virt. eigenvalues -- 4.56840 4.59771 4.69633 4.74290 4.77092 Alpha virt. eigenvalues -- 4.78124 4.85645 4.89299 4.95913 4.98162 Alpha virt. eigenvalues -- 5.01129 5.03869 5.04937 5.14113 5.17173 Alpha virt. eigenvalues -- 5.23025 5.25607 5.32766 5.35207 5.41608 Alpha virt. eigenvalues -- 5.55269 5.60764 6.00491 23.67328 23.99004 Alpha virt. eigenvalues -- 24.04087 24.09843 24.11494 24.19069 35.53233 Alpha virt. eigenvalues -- 35.60882 35.74773 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.40549 -14.39150 -14.34706 -10.23300 -10.21037 1 1 C 1S -0.00000 -0.00000 -0.00000 0.00464 -0.00045 2 2S 0.00001 0.00001 0.00003 0.00390 -0.00032 3 2PX 0.00002 -0.00004 -0.00005 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0.00762 0.00942 0.01974 124 5PY 0.00024 -0.01968 -0.03874 -0.01620 -0.01757 125 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 126 6D 0 0.00015 0.00015 0.00002 0.00006 -0.00117 127 6D+1 -0.00000 0.00000 0.00000 -0.00000 0.00000 128 6D-1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 129 6D+2 -0.00003 -0.00003 0.00012 0.00000 0.00020 130 6D-2 0.00000 0.00010 0.00014 -0.00008 -0.00010 131 7D 0 -0.00128 -0.00084 -0.00020 0.00075 0.00049 132 7D+1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 133 7D-1 -0.00000 0.00000 -0.00000 0.00000 -0.00000 134 7D+2 0.00168 -0.00115 -0.00292 0.00535 -0.00045 135 7D-2 -0.00024 -0.00240 -0.00303 0.00164 -0.00188 136 6 C 1S 0.00002 -0.00003 -0.00003 0.56283 -0.00656 137 2S -0.00004 0.00015 0.00014 0.46293 -0.00530 138 2PX -0.00037 -0.00017 -0.00009 -0.00066 -0.00003 139 2PY 0.00013 -0.00006 -0.00014 0.00044 -0.00076 140 2PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 141 3S 0.00156 -0.00129 -0.00198 0.02381 0.00018 142 3PX 0.00047 0.00162 0.00090 -0.00055 0.00050 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0.00306 -0.00214 163 7 N 1S 0.55735 -0.00450 0.00012 -0.00005 0.00000 164 2S 0.46550 -0.00380 0.00017 -0.00012 0.00010 165 2PX -0.00018 -0.00018 0.00002 0.00045 0.00015 166 2PY -0.00012 -0.00021 -0.00015 -0.00011 -0.00008 167 2PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 168 3S 0.01862 -0.00007 -0.00067 0.00188 -0.00131 169 3PX 0.00090 0.00018 -0.00034 -0.00058 -0.00119 170 3PY 0.00000 0.00017 0.00095 0.00021 0.00074 171 3PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 172 4S -0.02362 0.00896 0.00040 -0.00993 -0.00073 173 4PX -0.00753 0.00032 -0.00015 -0.00681 0.00206 174 4PY 0.00811 -0.00435 0.00307 0.00164 0.00414 175 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 176 5S -0.00862 -0.01502 -0.01335 -0.00369 0.00899 177 5PX 0.00006 0.00300 0.00194 0.00134 0.00045 178 5PY -0.00547 -0.00262 0.00329 0.00417 -0.00492 179 5PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 180 6D 0 -0.00048 -0.00003 0.00004 -0.00009 0.00013 181 6D+1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 182 6D-1 0.00000 -0.00000 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266 267 268 269 270 266 4PY 0.00059 267 4PZ -0.00000 0.00050 268 14 H 1S 0.00000 -0.00000 0.08285 269 2S 0.00000 0.00000 0.08680 0.18277 270 3S -0.00001 0.00000 0.01298 0.04180 0.02397 271 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 272 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 273 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 271 272 273 271 4PX 0.00017 272 4PY 0.00000 0.00193 273 4PZ -0.00000 0.00000 0.00052 Gross orbital populations: 1 1 1 C 1S 1.10324 2 2S 0.88495 3 2PX 0.23723 4 2PY 0.23622 5 2PZ 0.18371 6 3S 0.77145 7 3PX 0.52348 8 3PY 0.50811 9 3PZ 0.44177 10 4S 0.39985 11 4PX 0.18236 12 4PY 0.23250 13 4PZ 0.36278 14 5S 0.15397 15 5PX -0.03021 16 5PY 0.00703 17 5PZ 0.02848 18 6D 0 0.00173 19 6D+1 0.00184 20 6D-1 0.00081 21 6D+2 0.00504 22 6D-2 0.00581 23 7D 0 0.00293 24 7D+1 0.02770 25 7D-1 0.00531 26 7D+2 0.02535 27 7D-2 0.01338 28 2 C 1S 1.10328 29 2S 0.88525 30 2PX 0.23937 31 2PY 0.23947 32 2PZ 0.17070 33 3S 0.77946 34 3PX 0.51422 35 3PY 0.52695 36 3PZ 0.41876 37 4S 0.36832 38 4PX 0.18688 39 4PY 0.17335 40 4PZ 0.34151 41 5S -0.01915 42 5PX 0.00413 43 5PY -0.00437 44 5PZ 0.01840 45 6D 0 0.00166 46 6D+1 0.00114 47 6D-1 0.00166 48 6D+2 0.00528 49 6D-2 0.00552 50 7D 0 0.00379 51 7D+1 0.01107 52 7D-1 0.02217 53 7D+2 0.01585 54 7D-2 0.02123 55 3 C 1S 1.10325 56 2S 0.88526 57 2PX 0.23970 58 2PY 0.23720 59 2PZ 0.17562 60 3S 0.77565 61 3PX 0.51435 62 3PY 0.52251 63 3PZ 0.42879 64 4S 0.37229 65 4PX 0.19285 66 4PY 0.16826 67 4PZ 0.35305 68 5S -0.00811 69 5PX -0.00595 70 5PY -0.01042 71 5PZ 0.02278 72 6D 0 0.00167 73 6D+1 0.00105 74 6D-1 0.00151 75 6D+2 0.00547 76 6D-2 0.00541 77 7D 0 0.00370 78 7D+1 0.00967 79 7D-1 0.02047 80 7D+2 0.01743 81 7D-2 0.01972 82 4 C 1S 1.10328 83 2S 0.88496 84 2PX 0.24192 85 2PY 0.23976 86 2PZ 0.17173 87 3S 0.77977 88 3PX 0.53289 89 3PY 0.51589 90 3PZ 0.41838 91 4S 0.40231 92 4PX 0.18319 93 4PY 0.23161 94 4PZ 0.34270 95 5S 0.17057 96 5PX -0.04091 97 5PY 0.00530 98 5PZ 0.02015 99 6D 0 0.00171 100 6D+1 0.00196 101 6D-1 0.00081 102 6D+2 0.00499 103 6D-2 0.00577 104 7D 0 0.00287 105 7D+1 0.02983 106 7D-1 0.00604 107 7D+2 0.02785 108 7D-2 0.01250 109 5 C 1S 1.10328 110 2S 0.88491 111 2PX 0.23212 112 2PY 0.23552 113 2PZ 0.18776 114 3S 0.78082 115 3PX 0.51668 116 3PY 0.52003 117 3PZ 0.46214 118 4S 0.26792 119 4PX -0.02946 120 4PY 0.05386 121 4PZ 0.30032 122 5S -0.24966 123 5PX 0.16383 124 5PY 0.15387 125 5PZ 0.02096 126 6D 0 0.00211 127 6D+1 0.00267 128 6D-1 0.00161 129 6D+2 0.00925 130 6D-2 0.00622 131 7D 0 0.00561 132 7D+1 0.03617 133 7D-1 0.02434 134 7D+2 0.04050 135 7D-2 0.04385 136 6 C 1S 1.10325 137 2S 0.88492 138 2PX 0.22130 139 2PY 0.24869 140 2PZ 0.18660 141 3S 0.77851 142 3PX 0.50245 143 3PY 0.54231 144 3PZ 0.45618 145 4S 0.29003 146 4PX -0.01658 147 4PY 0.14080 148 4PZ 0.28791 149 5S -0.12504 150 5PX -0.14707 151 5PY 0.08380 152 5PZ 0.01270 153 6D 0 0.00225 154 6D+1 0.00392 155 6D-1 0.00180 156 6D+2 0.00935 157 6D-2 0.00544 158 7D 0 0.00629 159 7D+1 0.04546 160 7D-1 0.02656 161 7D+2 0.04536 162 7D-2 0.03706 163 7 N 1S 1.09455 164 2S 0.89614 165 2PX 0.25124 166 2PY 0.25011 167 2PZ 0.30700 168 3S 0.86374 169 3PX 0.57544 170 3PY 0.56358 171 3PZ 0.66792 172 4S 0.58836 173 4PX 0.24807 174 4PY 0.21339 175 4PZ 0.53313 176 5S 0.06025 177 5PX 0.03216 178 5PY 0.03839 179 5PZ 0.02430 180 6D 0 0.00081 181 6D+1 0.00093 182 6D-1 0.00047 183 6D+2 0.00281 184 6D-2 0.00309 185 7D 0 0.00457 186 7D+1 0.02039 187 7D-1 0.00916 188 7D+2 0.02382 189 7D-2 0.02821 190 8 N 1S 1.09518 191 2S 0.89573 192 2PX 0.30778 193 2PY 0.20637 194 2PZ 0.22022 195 3S 0.94835 196 3PX 0.65273 197 3PY 0.48724 198 3PZ 0.49654 199 4S 0.76009 200 4PX 0.32486 201 4PY 0.16289 202 4PZ 0.37507 203 5S -0.20048 204 5PX 0.05313 205 5PY 0.04872 206 5PZ 0.01636 207 6D 0 0.00164 208 6D+1 0.00116 209 6D-1 0.00170 210 6D+2 0.00193 211 6D-2 0.00572 212 7D 0 0.00628 213 7D+1 0.01370 214 7D-1 0.02563 215 7D+2 0.02433 216 7D-2 0.02922 217 9 N 1S 1.09499 218 2S 0.89572 219 2PX 0.24166 220 2PY 0.29699 221 2PZ 0.21845 222 3S 0.91952 223 3PX 0.55197 224 3PY 0.63447 225 3PZ 0.49659 226 4S 0.83352 227 4PX 0.24735 228 4PY 0.34816 229 4PZ 0.40203 230 5S 0.04824 231 5PX -0.04496 232 5PY 0.01268 233 5PZ -0.00480 234 6D 0 0.00140 235 6D+1 0.00091 236 6D-1 0.00130 237 6D+2 0.00263 238 6D-2 0.00396 239 7D 0 0.00509 240 7D+1 0.01681 241 7D-1 0.01558 242 7D+2 0.02199 243 7D-2 0.01892 244 10 H 1S 0.27158 245 2S 0.44415 246 3S -0.04567 247 4PX 0.01047 248 4PY 0.02335 249 4PZ 0.01470 250 11 H 1S 0.27829 251 2S 0.51963 252 3S 0.06604 253 4PX 0.00323 254 4PY 0.01850 255 4PZ 0.00601 256 12 H 1S 0.28062 257 2S 0.52391 258 3S 0.07888 259 4PX 0.01458 260 4PY 0.00667 261 4PZ 0.00652 262 13 H 1S 0.28064 263 2S 0.52352 264 3S 0.07925 265 4PX 0.01438 266 4PY 0.00693 267 4PZ 0.00627 268 14 H 1S 0.27910 269 2S 0.52519 270 3S 0.07487 271 4PX 0.00326 272 4PY 0.01815 273 4PZ 0.00652 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.792869 0.425944 0.279304 -1.199152 -1.628807 0.312230 2 C 0.425944 5.228509 0.354589 0.367656 -0.779922 0.106328 3 C 0.279304 0.354589 5.223396 0.320769 0.142106 -0.569562 4 C -1.199152 0.367656 0.320769 7.815658 0.166149 -1.393523 5 C -1.628807 -0.779922 0.142106 0.166149 11.270740 -3.598288 6 C 0.312230 0.106328 -0.569562 -1.393523 -3.598288 10.610365 7 N -0.361062 -0.003234 -0.012795 0.097775 -0.020565 0.337301 8 N 0.133872 -0.016406 0.020037 0.156781 0.280670 -0.562511 9 N 0.169304 0.004152 -0.042161 -0.496977 -0.079475 0.634942 10 H -0.045433 -0.016342 -0.000093 0.010954 0.153331 -0.134640 11 H -0.022996 0.034440 -0.074266 0.526194 -0.131819 0.008739 12 H 0.035269 -0.078283 0.443044 -0.085033 0.038725 -0.014956 13 H -0.084253 0.431266 -0.065588 0.026118 -0.005741 0.035320 14 H 0.509740 -0.022789 0.034399 -0.015539 -0.029883 -0.137517 7 8 9 10 11 12 1 C -0.361062 0.133872 0.169304 -0.045433 -0.022996 0.035269 2 C -0.003234 -0.016406 0.004152 -0.016342 0.034440 -0.078283 3 C -0.012795 0.020037 -0.042161 -0.000093 -0.074266 0.443044 4 C 0.097775 0.156781 -0.496977 0.010954 0.526194 -0.085033 5 C -0.020565 0.280670 -0.079475 0.153331 -0.131819 0.038725 6 C 0.337301 -0.562511 0.634942 -0.134640 0.008739 -0.014956 7 N 6.779819 0.102550 0.027707 0.355919 0.000257 0.000696 8 N 0.102550 6.605420 0.257705 -0.013689 -0.001671 -0.000040 9 N 0.027707 0.257705 6.810082 -0.011750 0.007346 -0.000485 10 H 0.355919 -0.013689 -0.011750 0.418435 0.000027 -0.000001 11 H 0.000257 -0.001671 0.007346 0.000027 0.551543 -0.005854 12 H 0.000696 -0.000040 -0.000485 -0.000001 -0.005854 0.583836 13 H -0.000230 -0.000153 0.000434 -0.000011 -0.000365 -0.005329 14 H -0.002124 -0.000470 0.000348 0.001879 0.000111 -0.000408 13 14 1 C -0.084253 0.509740 2 C 0.431266 -0.022789 3 C -0.065588 0.034399 4 C 0.026118 -0.015539 5 C -0.005741 -0.029883 6 C 0.035320 -0.137517 7 N -0.000230 -0.002124 8 N -0.000153 -0.000470 9 N 0.000434 0.000348 10 H -0.000011 0.001879 11 H -0.000365 0.000111 12 H -0.005329 -0.000408 13 H 0.585526 -0.006010 14 H -0.006010 0.575354 Mulliken charges: 1 1 C -0.316829 2 C -0.035907 3 C -0.053181 4 C -0.297832 5 C 0.222780 6 C 0.365771 7 N -0.302014 8 N 0.037906 9 N -0.281170 10 H 0.281416 11 H 0.108315 12 H 0.088820 13 H 0.089016 14 H 0.092910 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.223919 2 C 0.053109 3 C 0.035639 4 C -0.189517 5 C 0.222780 6 C 0.365771 7 N -0.020599 8 N 0.037906 9 N -0.281170 Electronic spatial extent (au): = 952.7275 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4453 Y= 3.2918 Z= 0.0001 Tot= 4.1007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.5775 YY= -45.1825 ZZ= -54.7993 XY= -7.8937 XZ= -0.0005 YZ= 0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3911 YY= 6.0039 ZZ= -3.6129 XY= -7.8937 XZ= -0.0005 YZ= 0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.8186 YYY= 16.8884 ZZZ= 0.0005 XYY= -0.9054 XXY= 17.3510 XXZ= 0.0056 XZZ= -6.5054 YZZ= 0.3611 YYZ= -0.0022 XYZ= -0.0055 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -860.6291 YYYY= -356.3852 ZZZZ= -61.3112 XXXY= -39.3579 XXXZ= 0.0137 YYYX= -39.8477 YYYZ= 0.0099 ZZZX= -0.0027 ZZZY= 0.0016 XXYY= -186.0840 XXZZ= -162.8436 YYZZ= -83.8886 XXYZ= 0.0108 YYXZ= -0.0143 ZZXY= -1.6819 N-N= 4.071111690782D+02 E-N=-1.735623055401D+03 KE= 3.944296116214D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.405493 22.047935 2 O -14.391498 22.055591 3 O -14.347063 22.051590 4 O -10.232996 15.950712 5 O -10.210369 15.950371 6 O -10.200590 15.951106 7 O -10.195490 15.953654 8 O -10.193796 15.951360 9 O -10.188837 15.953605 10 O -1.108681 1.970076 11 O -0.921017 2.176708 12 O -0.880961 1.602364 13 O -0.789872 1.833386 14 O -0.770784 1.677020 15 O -0.665413 1.845791 16 O -0.655458 1.590853 17 O -0.634304 1.706850 18 O -0.568603 1.332401 19 O -0.537653 1.716605 20 O -0.484511 1.452192 21 O -0.483105 1.294242 22 O -0.467818 1.439610 23 O -0.461065 1.346241 24 O -0.393828 1.492847 25 O -0.384631 1.517553 26 O -0.373908 1.106915 27 O -0.349725 1.857840 28 O -0.336891 1.487991 29 O -0.283380 2.187869 30 O -0.266561 1.335328 31 O -0.254777 1.378200 32 V -0.058892 1.653309 33 V -0.010470 1.461962 34 V -0.007138 0.370280 35 V 0.005908 0.374719 36 V 0.010413 1.625193 37 V 0.020873 0.280173 38 V 0.038604 0.337867 39 V 0.040891 0.314181 40 V 0.055212 0.330613 41 V 0.059579 0.346080 42 V 0.079313 0.320734 43 V 0.080678 0.342322 44 V 0.084763 0.335676 45 V 0.088387 0.294648 46 V 0.107504 0.449735 47 V 0.121099 0.627023 48 V 0.121436 0.398365 49 V 0.125801 0.344631 50 V 0.132662 0.448654 51 V 0.133751 0.373281 52 V 0.146377 0.882974 53 V 0.151771 1.139130 54 V 0.159277 1.013482 55 V 0.169085 0.427280 56 V 0.174286 0.569178 57 V 0.175199 0.595963 58 V 0.183089 0.859985 59 V 0.184364 0.620794 60 V 0.185523 0.681549 61 V 0.195357 0.443216 62 V 0.198388 0.490125 63 V 0.207687 0.830497 64 V 0.220402 0.977764 65 V 0.224117 0.522592 66 V 0.231043 0.678208 67 V 0.234202 1.283196 68 V 0.244272 1.103669 69 V 0.248276 0.898715 70 V 0.256559 0.574183 71 V 0.262291 0.614526 72 V 0.266288 0.858191 73 V 0.268102 0.902266 74 V 0.274424 1.007459 75 V 0.293961 1.406296 76 V 0.305450 1.087435 77 V 0.310947 1.001765 78 V 0.335536 1.149459 79 V 0.348267 0.947397 80 V 0.365696 0.868300 81 V 0.372212 0.772540 82 V 0.398008 1.892673 83 V 0.420587 2.496420 84 V 0.423738 2.157148 85 V 0.457912 1.526766 86 V 0.475663 1.044043 87 V 0.491128 1.520801 88 V 0.501149 1.700036 89 V 0.504875 1.620759 90 V 0.511685 1.380786 91 V 0.523223 1.280960 92 V 0.542111 1.459041 93 V 0.549887 1.352135 94 V 0.561363 2.096762 95 V 0.589279 1.486685 96 V 0.589408 1.448026 97 V 0.602264 1.513992 98 V 0.618006 1.770883 99 V 0.618868 1.354303 100 V 0.633146 1.826513 101 V 0.650235 1.601541 102 V 0.655552 1.859671 103 V 0.662124 1.538564 104 V 0.688590 1.993390 105 V 0.689996 1.931480 106 V 0.723518 1.651550 107 V 0.742019 2.135430 108 V 0.742414 1.436394 109 V 0.748184 1.425665 110 V 0.759184 1.946885 111 V 0.766493 2.115319 112 V 0.778023 2.009352 113 V 0.788065 1.952235 114 V 0.791556 2.049757 115 V 0.803625 1.728088 116 V 0.810479 1.630514 117 V 0.818835 1.770510 118 V 0.831472 1.940159 119 V 0.843824 1.879567 120 V 0.851965 1.593466 121 V 0.852633 1.749358 122 V 0.879292 2.142463 123 V 0.887329 1.940875 124 V 0.893362 1.870747 125 V 0.895758 1.884148 126 V 0.934835 1.804387 127 V 0.973235 1.709993 128 V 0.976006 1.961049 129 V 0.993244 1.914997 130 V 0.999129 1.787800 131 V 1.052680 1.987515 132 V 1.064110 1.802809 133 V 1.101129 1.888623 134 V 1.141353 1.826280 135 V 1.142777 2.126498 136 V 1.147986 1.852087 137 V 1.180718 2.477736 138 V 1.191804 2.101415 139 V 1.218185 1.883101 140 V 1.267413 2.598642 141 V 1.280348 2.020304 142 V 1.290951 2.564558 143 V 1.299579 2.130609 144 V 1.302805 2.734254 145 V 1.307757 2.295752 146 V 1.333940 2.539134 147 V 1.371223 2.485302 148 V 1.388916 2.713828 149 V 1.413182 2.239952 150 V 1.426971 2.671303 151 V 1.484822 2.530024 152 V 1.494619 2.198187 153 V 1.523694 2.674436 154 V 1.527732 2.693956 155 V 1.551297 2.717909 156 V 1.576916 2.743212 157 V 1.597367 3.140536 158 V 1.601516 2.301915 159 V 1.642750 2.804430 160 V 1.697769 2.502206 161 V 1.697888 3.077664 162 V 1.721326 2.564278 163 V 1.777638 3.031761 164 V 1.794290 2.499706 165 V 1.823577 3.201726 166 V 1.848201 3.048187 167 V 1.885574 3.093026 168 V 1.892767 3.176913 169 V 1.918860 2.714424 170 V 1.941919 3.425123 171 V 1.949877 2.698868 172 V 2.010400 3.068358 173 V 2.021145 2.802842 174 V 2.083773 3.722535 175 V 2.144764 3.628879 176 V 2.178105 2.989585 177 V 2.236199 3.986348 178 V 2.267275 4.326312 179 V 2.304383 3.817314 180 V 2.353164 4.000584 181 V 2.536365 3.921525 182 V 2.596176 4.032063 183 V 2.616341 6.238112 184 V 2.631708 3.927057 185 V 2.639005 3.869620 186 V 2.698447 4.201968 187 V 2.735447 4.236629 188 V 2.740911 4.208033 189 V 2.753692 4.315084 190 V 2.779134 4.239673 191 V 2.818320 6.300968 192 V 2.828900 6.298819 193 V 2.843831 6.282731 194 V 2.896240 6.284518 195 V 2.925896 5.263571 196 V 2.937993 5.272957 197 V 3.040468 5.483235 198 V 3.073938 4.729792 199 V 3.092740 6.426758 200 V 3.111597 4.912129 201 V 3.117605 5.253329 202 V 3.196762 5.265711 203 V 3.256051 5.164250 204 V 3.262322 4.916179 205 V 3.289580 5.641533 206 V 3.292360 4.955554 207 V 3.320509 5.548256 208 V 3.341805 6.112558 209 V 3.354392 5.077804 210 V 3.384017 5.095868 211 V 3.389551 5.976174 212 V 3.415129 6.448530 213 V 3.446960 6.482965 214 V 3.478801 6.584346 215 V 3.502136 5.494164 216 V 3.544762 6.578381 217 V 3.562421 5.294618 218 V 3.564746 5.351168 219 V 3.574753 5.338912 220 V 3.583775 5.564316 221 V 3.626362 6.818272 222 V 3.641323 5.555154 223 V 3.679429 6.714176 224 V 3.718547 8.460145 225 V 3.728956 6.228021 226 V 3.743338 5.675669 227 V 3.760252 6.202665 228 V 3.815117 6.921047 229 V 3.840395 6.459530 230 V 3.873434 6.088152 231 V 3.919859 6.429836 232 V 3.922311 8.717890 233 V 3.925874 6.352555 234 V 3.967756 6.300439 235 V 3.979787 6.294753 236 V 3.997382 5.973084 237 V 4.001498 8.956806 238 V 4.118714 8.060050 239 V 4.162497 7.588482 240 V 4.274031 6.972368 241 V 4.408639 7.455674 242 V 4.568398 7.206185 243 V 4.597710 7.425700 244 V 4.696335 8.401497 245 V 4.742902 7.723061 246 V 4.770924 8.237371 247 V 4.781241 7.240594 248 V 4.856454 7.316301 249 V 4.892988 7.383238 250 V 4.959134 7.441698 251 V 4.981620 8.399952 252 V 5.011287 7.453322 253 V 5.038691 8.171715 254 V 5.049367 7.511296 255 V 5.141130 7.804105 256 V 5.171734 8.353278 257 V 5.230254 8.004167 258 V 5.256069 8.209738 259 V 5.327657 8.068729 260 V 5.352067 8.335084 261 V 5.416083 8.888076 262 V 5.552695 8.732340 263 V 5.607641 8.391519 264 V 6.004909 10.179015 265 V 23.673279 60.293785 266 V 23.990044 60.351509 267 V 24.040866 60.374276 268 V 24.098434 60.453077 269 V 24.114938 60.429308 270 V 24.190690 60.468726 271 V 35.532331 88.981459 272 V 35.608817 89.043439 273 V 35.747733 89.033500 Total kinetic energy from orbitals= 3.944296116214D+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: C6H5N3 benzotriazole Storage needed: 224799 in NPA, 299158 in NBO (********** available) GSVD: LWork= 35895 too small for GESVD, short by 40140 words or 40140 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99906 -10.05253 2 C 1 S Val( 2S) 0.93916 -0.17952 3 C 1 S Ryd( 3S) 0.00174 1.06396 4 C 1 S Ryd( 4S) 0.00008 1.13483 5 C 1 S Ryd( 5S) 0.00001 21.31435 6 C 1 px Val( 2p) 1.05230 -0.07311 7 C 1 px Ryd( 4p) 0.00399 0.87458 8 C 1 px Ryd( 3p) 0.00044 0.57886 9 C 1 px Ryd( 5p) 0.00018 3.23017 10 C 1 py Val( 2p) 1.17946 -0.08146 11 C 1 py Ryd( 4p) 0.00515 1.26788 12 C 1 py Ryd( 3p) 0.00025 0.46636 13 C 1 py Ryd( 5p) 0.00012 3.28371 14 C 1 pz Val( 2p) 1.04270 -0.13269 15 C 1 pz Ryd( 4p) 0.00117 0.51057 16 C 1 pz Ryd( 3p) 0.00037 0.32799 17 C 1 pz Ryd( 5p) 0.00002 2.75250 18 C 1 dxy Ryd( 3d) 0.00095 2.11082 19 C 1 dxy Ryd( 4d) 0.00024 3.50733 20 C 1 dxz Ryd( 3d) 0.00027 1.47649 21 C 1 dxz Ryd( 4d) 0.00010 3.00024 22 C 1 dyz Ryd( 3d) 0.00041 1.38429 23 C 1 dyz Ryd( 4d) 0.00004 2.90776 24 C 1 dx2y2 Ryd( 3d) 0.00054 2.16519 25 C 1 dx2y2 Ryd( 4d) 0.00088 3.58282 26 C 1 dz2 Ryd( 3d) 0.00148 1.94220 27 C 1 dz2 Ryd( 4d) 0.00007 3.26988 28 C 2 S Cor( 1S) 1.99919 -10.05041 29 C 2 S Val( 2S) 0.95172 -0.18611 30 C 2 S Ryd( 3S) 0.00119 1.21797 31 C 2 S Ryd( 4S) 0.00010 1.34084 32 C 2 S Ryd( 5S) 0.00001 21.15166 33 C 2 px Val( 2p) 1.13723 -0.06806 34 C 2 px Ryd( 4p) 0.00607 1.03122 35 C 2 px Ryd( 3p) 0.00032 0.38425 36 C 2 px Ryd( 5p) 0.00010 3.42984 37 C 2 py Val( 2p) 1.08502 -0.06570 38 C 2 py Ryd( 4p) 0.00518 0.81046 39 C 2 py Ryd( 3p) 0.00038 0.57656 40 C 2 py Ryd( 5p) 0.00013 3.43871 41 C 2 pz Val( 2p) 0.99124 -0.12546 42 C 2 pz Ryd( 4p) 0.00111 0.49327 43 C 2 pz Ryd( 3p) 0.00031 0.30853 44 C 2 pz Ryd( 5p) 0.00003 2.74594 45 C 2 dxy Ryd( 3d) 0.00077 2.21539 46 C 2 dxy Ryd( 4d) 0.00070 3.57396 47 C 2 dxz Ryd( 3d) 0.00036 1.33193 48 C 2 dxz Ryd( 4d) 0.00008 2.96790 49 C 2 dyz Ryd( 3d) 0.00023 1.39276 50 C 2 dyz Ryd( 4d) 0.00013 3.02626 51 C 2 dx2y2 Ryd( 3d) 0.00078 1.99816 52 C 2 dx2y2 Ryd( 4d) 0.00048 3.52257 53 C 2 dz2 Ryd( 3d) 0.00140 1.78666 54 C 2 dz2 Ryd( 4d) 0.00007 3.27814 55 C 3 S Cor( 1S) 1.99918 -10.04416 56 C 3 S Val( 2S) 0.95078 -0.18088 57 C 3 S Ryd( 3S) 0.00120 1.12203 58 C 3 S Ryd( 4S) 0.00009 1.60462 59 C 3 S Ryd( 5S) 0.00001 20.97623 60 C 3 px Val( 2p) 1.14632 -0.06586 61 C 3 px Ryd( 4p) 0.00615 1.04293 62 C 3 px Ryd( 3p) 0.00034 0.39413 63 C 3 px Ryd( 5p) 0.00010 3.43292 64 C 3 py Val( 2p) 1.07975 -0.06349 65 C 3 py Ryd( 4p) 0.00508 0.82719 66 C 3 py Ryd( 3p) 0.00038 0.55912 67 C 3 py Ryd( 5p) 0.00015 3.42769 68 C 3 pz Val( 2p) 1.02146 -0.12271 69 C 3 pz Ryd( 4p) 0.00132 0.49631 70 C 3 pz Ryd( 3p) 0.00032 0.31005 71 C 3 pz Ryd( 5p) 0.00003 2.75151 72 C 3 dxy Ryd( 3d) 0.00070 2.20071 73 C 3 dxy Ryd( 4d) 0.00070 3.58743 74 C 3 dxz Ryd( 3d) 0.00034 1.32343 75 C 3 dxz Ryd( 4d) 0.00006 2.98680 76 C 3 dyz Ryd( 3d) 0.00019 1.38660 77 C 3 dyz Ryd( 4d) 0.00013 3.04409 78 C 3 dx2y2 Ryd( 3d) 0.00084 2.01381 79 C 3 dx2y2 Ryd( 4d) 0.00053 3.54075 80 C 3 dz2 Ryd( 3d) 0.00140 1.78184 81 C 3 dz2 Ryd( 4d) 0.00007 3.28938 82 C 4 S Cor( 1S) 1.99904 -10.04424 83 C 4 S Val( 2S) 0.94593 -0.17347 84 C 4 S Ryd( 4S) 0.00154 1.19637 85 C 4 S Ryd( 3S) 0.00014 0.79935 86 C 4 S Ryd( 5S) 0.00002 21.56441 87 C 4 px Val( 2p) 1.05295 -0.06044 88 C 4 px Ryd( 4p) 0.00461 0.84827 89 C 4 px Ryd( 3p) 0.00051 0.53298 90 C 4 px Ryd( 5p) 0.00016 3.38152 91 C 4 py Val( 2p) 1.18447 -0.07138 92 C 4 py Ryd( 4p) 0.00603 1.25609 93 C 4 py Ryd( 3p) 0.00033 0.37572 94 C 4 py Ryd( 5p) 0.00012 3.43424 95 C 4 pz Val( 2p) 0.97569 -0.12086 96 C 4 pz Ryd( 4p) 0.00101 0.51330 97 C 4 pz Ryd( 3p) 0.00034 0.31433 98 C 4 pz Ryd( 5p) 0.00003 2.78592 99 C 4 dxy Ryd( 3d) 0.00102 2.12869 100 C 4 dxy Ryd( 4d) 0.00021 3.51351 101 C 4 dxz Ryd( 3d) 0.00028 1.51307 102 C 4 dxz Ryd( 4d) 0.00010 2.98109 103 C 4 dyz Ryd( 3d) 0.00047 1.41815 104 C 4 dyz Ryd( 4d) 0.00004 2.87755 105 C 4 dx2y2 Ryd( 3d) 0.00054 2.21094 106 C 4 dx2y2 Ryd( 4d) 0.00087 3.57010 107 C 4 dz2 Ryd( 3d) 0.00141 1.97586 108 C 4 dz2 Ryd( 4d) 0.00008 3.25128 109 C 5 S Cor( 1S) 1.99891 -10.06917 110 C 5 S Val( 2S) 0.84634 -0.13146 111 C 5 S Ryd( 3S) 0.00190 1.27235 112 C 5 S Ryd( 4S) 0.00017 2.46194 113 C 5 S Ryd( 5S) 0.00002 18.89677 114 C 5 px Val( 2p) 0.98578 -0.06406 115 C 5 px Ryd( 4p) 0.00771 1.27553 116 C 5 px Ryd( 3p) 0.00053 0.47780 117 C 5 px Ryd( 5p) 0.00016 3.37319 118 C 5 py Val( 2p) 1.02819 -0.06726 119 C 5 py Ryd( 4p) 0.00795 1.34339 120 C 5 py Ryd( 3p) 0.00077 0.50521 121 C 5 py Ryd( 5p) 0.00017 3.11089 122 C 5 pz Val( 2p) 1.04059 -0.12422 123 C 5 pz Ryd( 4p) 0.00076 0.58933 124 C 5 pz Ryd( 3p) 0.00037 0.33945 125 C 5 pz Ryd( 5p) 0.00009 2.75748 126 C 5 dxy Ryd( 3d) 0.00101 2.13340 127 C 5 dxy Ryd( 4d) 0.00065 3.78852 128 C 5 dxz Ryd( 3d) 0.00079 1.40948 129 C 5 dxz Ryd( 4d) 0.00016 3.24013 130 C 5 dyz Ryd( 3d) 0.00031 1.36111 131 C 5 dyz Ryd( 4d) 0.00016 3.19268 132 C 5 dx2y2 Ryd( 3d) 0.00085 2.28276 133 C 5 dx2y2 Ryd( 4d) 0.00083 3.84717 134 C 5 dz2 Ryd( 3d) 0.00146 2.15308 135 C 5 dz2 Ryd( 4d) 0.00016 3.55421 136 C 6 S Cor( 1S) 1.99894 -10.08838 137 C 6 S Val( 2S) 0.83132 -0.13754 138 C 6 S Ryd( 3S) 0.00126 1.23625 139 C 6 S Ryd( 4S) 0.00027 1.31521 140 C 6 S Ryd( 5S) 0.00003 20.16215 141 C 6 px Val( 2p) 0.94100 -0.05967 142 C 6 px Ryd( 4p) 0.00415 1.34656 143 C 6 px Ryd( 3p) 0.00043 0.44994 144 C 6 px Ryd( 5p) 0.00016 3.32637 145 C 6 py Val( 2p) 1.08031 -0.08968 146 C 6 py Ryd( 4p) 0.00576 1.46116 147 C 6 py Ryd( 3p) 0.00055 0.44264 148 C 6 py Ryd( 5p) 0.00016 3.04277 149 C 6 pz Val( 2p) 1.01289 -0.13619 150 C 6 pz Ryd( 4p) 0.00058 0.61125 151 C 6 pz Ryd( 3p) 0.00049 0.28339 152 C 6 pz Ryd( 5p) 0.00009 2.75459 153 C 6 dxy Ryd( 3d) 0.00077 2.26458 154 C 6 dxy Ryd( 4d) 0.00075 3.67230 155 C 6 dxz Ryd( 3d) 0.00068 1.50416 156 C 6 dxz Ryd( 4d) 0.00036 3.09204 157 C 6 dyz Ryd( 3d) 0.00041 1.47178 158 C 6 dyz Ryd( 4d) 0.00011 3.03106 159 C 6 dx2y2 Ryd( 3d) 0.00081 2.32617 160 C 6 dx2y2 Ryd( 4d) 0.00081 3.80137 161 C 6 dz2 Ryd( 3d) 0.00121 2.18222 162 C 6 dz2 Ryd( 4d) 0.00021 3.40781 163 N 7 S Cor( 1S) 1.99930 -14.24029 164 N 7 S Val( 2S) 1.22919 -0.55607 165 N 7 S Ryd( 3S) 0.00217 1.33029 166 N 7 S Ryd( 4S) 0.00024 1.38538 167 N 7 S Ryd( 5S) 0.00000 34.91967 168 N 7 px Val( 2p) 1.24576 -0.26737 169 N 7 px Ryd( 4p) 0.00637 0.74780 170 N 7 px Ryd( 3p) 0.00074 0.73726 171 N 7 px Ryd( 5p) 0.00011 4.60484 172 N 7 py Val( 2p) 1.28038 -0.26977 173 N 7 py Ryd( 4p) 0.00316 1.06120 174 N 7 py Ryd( 3p) 0.00040 0.65827 175 N 7 py Ryd( 5p) 0.00006 4.57024 176 N 7 pz Val( 2p) 1.58177 -0.29249 177 N 7 pz Ryd( 3p) 0.00316 0.44996 178 N 7 pz Ryd( 4p) 0.00026 0.62317 179 N 7 pz Ryd( 5p) 0.00002 3.79944 180 N 7 dxy Ryd( 3d) 0.00146 1.99632 181 N 7 dxy Ryd( 4d) 0.00020 5.13033 182 N 7 dxz Ryd( 3d) 0.00068 1.54079 183 N 7 dxz Ryd( 4d) 0.00002 4.67481 184 N 7 dyz Ryd( 3d) 0.00083 1.48805 185 N 7 dyz Ryd( 4d) 0.00003 4.59784 186 N 7 dx2y2 Ryd( 3d) 0.00189 1.96127 187 N 7 dx2y2 Ryd( 4d) 0.00012 5.10537 188 N 7 dz2 Ryd( 3d) 0.00213 1.75880 189 N 7 dz2 Ryd( 4d) 0.00008 4.81117 190 N 8 S Cor( 1S) 1.99961 -14.22995 191 N 8 S Val( 2S) 1.44202 -0.56292 192 N 8 S Ryd( 3S) 0.00346 1.16630 193 N 8 S Ryd( 4S) 0.00036 1.33767 194 N 8 S Ryd( 5S) 0.00000 34.96345 195 N 8 px Val( 2p) 1.49479 -0.22391 196 N 8 px Ryd( 4p) 0.00700 0.65949 197 N 8 px Ryd( 3p) 0.00030 0.46427 198 N 8 px Ryd( 5p) 0.00002 4.20661 199 N 8 py Val( 2p) 0.92159 -0.14144 200 N 8 py Ryd( 4p) 0.01039 0.76763 201 N 8 py Ryd( 3p) 0.00075 0.54865 202 N 8 py Ryd( 5p) 0.00005 4.61766 203 N 8 pz Val( 2p) 1.13668 -0.21504 204 N 8 pz Ryd( 4p) 0.00124 0.61080 205 N 8 pz Ryd( 3p) 0.00017 0.48700 206 N 8 pz Ryd( 5p) 0.00001 3.74592 207 N 8 dxy Ryd( 3d) 0.00455 1.98750 208 N 8 dxy Ryd( 4d) 0.00017 5.20801 209 N 8 dxz Ryd( 3d) 0.00381 1.39373 210 N 8 dxz Ryd( 4d) 0.00001 4.75285 211 N 8 dyz Ryd( 3d) 0.00065 1.47854 212 N 8 dyz Ryd( 4d) 0.00013 4.78329 213 N 8 dx2y2 Ryd( 3d) 0.00266 1.73191 214 N 8 dx2y2 Ryd( 4d) 0.00027 5.07406 215 N 8 dz2 Ryd( 3d) 0.00643 1.52217 216 N 8 dz2 Ryd( 4d) 0.00011 4.90146 217 N 9 S Cor( 1S) 1.99945 -14.16931 218 N 9 S Val( 2S) 1.40792 -0.53510 219 N 9 S Ryd( 4S) 0.00327 1.62881 220 N 9 S Ryd( 3S) 0.00023 1.26857 221 N 9 S Ryd( 5S) 0.00000 35.26988 222 N 9 px Val( 2p) 1.14738 -0.15875 223 N 9 px Ryd( 3p) 0.00903 0.79254 224 N 9 px Ryd( 4p) 0.00057 0.80815 225 N 9 px Ryd( 5p) 0.00010 4.59971 226 N 9 py Val( 2p) 1.48492 -0.20404 227 N 9 py Ryd( 3p) 0.00824 0.71982 228 N 9 py Ryd( 4p) 0.00019 0.73312 229 N 9 py Ryd( 5p) 0.00007 4.35635 230 N 9 pz Val( 2p) 1.16353 -0.19366 231 N 9 pz Ryd( 3p) 0.00067 0.59590 232 N 9 pz Ryd( 4p) 0.00015 0.64058 233 N 9 pz Ryd( 5p) 0.00001 3.81077 234 N 9 dxy Ryd( 3d) 0.00480 1.90291 235 N 9 dxy Ryd( 4d) 0.00028 5.20047 236 N 9 dxz Ryd( 3d) 0.00050 1.41045 237 N 9 dxz Ryd( 4d) 0.00010 4.90661 238 N 9 dyz Ryd( 3d) 0.00478 1.37398 239 N 9 dyz Ryd( 4d) 0.00002 4.86554 240 N 9 dx2y2 Ryd( 3d) 0.00434 1.80311 241 N 9 dx2y2 Ryd( 4d) 0.00019 5.20190 242 N 9 dz2 Ryd( 3d) 0.00575 1.56462 243 N 9 dz2 Ryd( 4d) 0.00004 4.96328 244 H 10 S Val( 1S) 0.58630 0.04797 245 H 10 S Ryd( 2S) 0.00059 1.17432 246 H 10 S Ryd( 3S) 0.00037 1.97118 247 H 10 px Ryd( 2p) 0.00017 2.59712 248 H 10 py Ryd( 2p) 0.00028 2.87594 249 H 10 pz Ryd( 2p) 0.00069 1.92910 250 H 11 S Val( 1S) 0.77573 0.04082 251 H 11 S Ryd( 2S) 0.00104 1.21857 252 H 11 S Ryd( 3S) 0.00016 1.77020 253 H 11 px Ryd( 2p) 0.00004 2.60326 254 H 11 py Ryd( 2p) 0.00044 2.89592 255 H 11 pz Ryd( 2p) 0.00020 1.95896 256 H 12 S Val( 1S) 0.78884 0.04010 257 H 12 S Ryd( 2S) 0.00048 1.00449 258 H 12 S Ryd( 3S) 0.00016 2.03340 259 H 12 px Ryd( 2p) 0.00031 2.82571 260 H 12 py Ryd( 2p) 0.00014 2.62726 261 H 12 pz Ryd( 2p) 0.00021 1.90607 262 H 13 S Val( 1S) 0.78983 0.03561 263 H 13 S Ryd( 2S) 0.00045 0.98759 264 H 13 S Ryd( 3S) 0.00015 2.05693 265 H 13 px Ryd( 2p) 0.00030 2.81550 266 H 13 py Ryd( 2p) 0.00014 2.63077 267 H 13 pz Ryd( 2p) 0.00020 1.89900 268 H 14 S Val( 1S) 0.78446 0.02332 269 H 14 S Ryd( 2S) 0.00078 1.10535 270 H 14 S Ryd( 3S) 0.00016 1.83513 271 H 14 px Ryd( 2p) 0.00004 2.58419 272 H 14 py Ryd( 2p) 0.00045 2.88359 273 H 14 pz Ryd( 2p) 0.00024 1.95097 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 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 N 7 Population inversion found on atom N 8 Population inversion found on atom N 9 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.23119 1.99906 4.21362 0.01851 6.23119 C 2 -0.18432 1.99919 4.16521 0.01993 6.18432 C 3 -0.21762 1.99918 4.19831 0.02013 6.21762 C 4 -0.17793 1.99904 4.15903 0.01985 6.17793 C 5 0.07323 1.99891 3.90090 0.02696 5.92677 C 6 0.11550 1.99894 3.86552 0.02004 5.88450 N 7 -0.36055 1.99930 5.33710 0.02415 7.36055 N 8 -0.03723 1.99961 4.99508 0.04255 7.03723 N 9 -0.24653 1.99945 5.20375 0.04332 7.24653 H 10 0.41160 0.00000 0.58630 0.00209 0.58840 H 11 0.22238 0.00000 0.77573 0.00189 0.77762 H 12 0.20987 0.00000 0.78884 0.00129 0.79013 H 13 0.20891 0.00000 0.78983 0.00125 0.79109 H 14 0.21387 0.00000 0.78446 0.00167 0.78613 ======================================================================= * Total * 0.00000 17.99267 43.76368 0.24366 62.00000 Natural Population -------------------------------------------------------- Core 17.99267 ( 99.9593% of 18) Valence 43.76368 ( 99.4629% of 44) Natural Minimal Basis 61.75634 ( 99.6070% of 62) Natural Rydberg Basis 0.24366 ( 0.3930% of 62) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.94)2p( 3.27)4p( 0.01) C 2 [core]2S( 0.95)2p( 3.21)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.25)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.21)4p( 0.01) C 5 [core]2S( 0.85)2p( 3.05)4p( 0.02) C 6 [core]2S( 0.83)2p( 3.03)4p( 0.01) N 7 [core]2S( 1.23)2p( 4.11)3d( 0.01)4p( 0.01) N 8 [core]2S( 1.44)2p( 3.55)3d( 0.02)4p( 0.02) N 9 [core]2S( 1.41)2p( 3.80)3p( 0.02)3d( 0.02) H 10 1S( 0.59) H 11 1S( 0.78) H 12 1S( 0.79) H 13 1S( 0.79) H 14 1S( 0.78) 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 58.17439 3.82561 9 16 0 6 4 4 0.53 2(2) 1.90 58.17439 3.82561 9 16 0 6 4 4 0.53 3(1) 1.80 58.45129 3.54871 9 17 0 5 3 4 0.53 4(2) 1.80 58.45129 3.54871 9 17 0 5 3 4 0.53 5(1) 1.70 59.85503 2.14497 9 19 0 3 1 4 0.35 6(2) 1.70 59.85503 2.14497 9 19 0 3 1 4 0.35 7(1) 1.60 59.03067 2.96933 9 18 0 4 2 4 0.53 8(2) 1.60 59.85503 2.14497 9 19 0 3 1 4 0.35 9(3) 1.60 59.03067 2.96933 9 18 0 4 2 4 0.53 10(4) 1.60 59.85503 2.14497 9 19 0 3 1 4 0.35 11(1) 1.50 59.83674 2.16326 9 19 0 3 0 4 0.53 12(2) 1.50 60.11911 1.88089 9 19 0 3 0 4 0.35 13(3) 1.50 59.83674 2.16326 9 19 0 3 0 4 0.53 14(4) 1.50 60.11911 1.88089 9 19 0 3 0 4 0.35 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 1 low occupancy (<1.9990e) core orbital found on C 6 -------------------------------------------------------- Core 17.99268 ( 99.959% of 18) Valence Lewis 42.12644 ( 95.742% of 44) ================== ============================ Total Lewis 60.11911 ( 96.966% of 62) ----------------------------------------------------- Valence non-Lewis 1.75928 ( 2.838% of 62) Rydberg non-Lewis 0.12160 ( 0.196% of 62) ================== ============================ Total non-Lewis 1.88089 ( 3.034% of 62) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97594) BD ( 1) C 1 - C 2 ( 50.75%) 0.7124* C 1 s( 36.77%)p 1.72( 63.12%)d 0.00( 0.11%) -0.0001 0.6061 -0.0194 0.0021 -0.0008 0.6921 -0.0335 -0.0064 0.0001 -0.3877 -0.0231 0.0094 -0.0017 0.0001 -0.0000 -0.0000 0.0000 -0.0196 -0.0071 0.0000 0.0000 -0.0000 0.0000 -0.0005 0.0068 -0.0253 0.0046 ( 49.25%) 0.7018* C 2 s( 36.05%)p 1.77( 63.83%)d 0.00( 0.12%) 0.0001 0.6003 -0.0133 0.0002 0.0004 -0.6722 -0.0029 0.0132 -0.0030 0.4293 -0.0456 -0.0022 -0.0010 -0.0002 -0.0000 0.0000 -0.0000 -0.0131 -0.0107 0.0000 -0.0000 -0.0000 -0.0000 0.0118 0.0038 -0.0264 0.0042 2. (1.74188) BD ( 2) C 1 - C 2 ( 51.78%) 0.7196* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0002 0.0000 0.0000 0.0000 0.9995 0.0186 0.0163 0.0023 0.0000 -0.0000 0.0051 0.0058 -0.0171 -0.0027 0.0000 -0.0000 0.0000 0.0000 ( 48.22%) 0.6944* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 -0.0000 0.9995 0.0200 0.0173 0.0021 -0.0000 -0.0000 -0.0172 -0.0059 0.0007 0.0033 0.0000 -0.0000 -0.0000 -0.0000 3. (1.97418) BD ( 1) C 1 - C 6 ( 48.00%) 0.6928* C 1 s( 33.51%)p 1.98( 66.35%)d 0.00( 0.13%) 0.0001 0.5788 -0.0085 -0.0028 0.0013 -0.7196 0.0304 0.0097 -0.0003 -0.3796 -0.0224 0.0106 -0.0035 -0.0001 0.0000 -0.0000 0.0000 0.0199 0.0082 0.0000 -0.0000 -0.0000 0.0000 0.0059 0.0064 -0.0277 0.0053 ( 52.00%) 0.7211* C 6 s( 40.30%)p 1.48( 59.65%)d 0.00( 0.04%) -0.0001 0.6348 -0.0019 -0.0059 -0.0014 0.6028 0.0232 -0.0083 -0.0028 0.4819 -0.0181 -0.0047 -0.0003 0.0000 -0.0000 -0.0000 -0.0000 0.0087 0.0106 -0.0000 0.0000 0.0000 -0.0000 0.0002 0.0037 -0.0150 0.0026 4. (1.97960) BD ( 1) C 1 - H 14 ( 60.81%) 0.7798* C 1 s( 29.59%)p 2.38( 70.37%)d 0.00( 0.04%) -0.0003 0.5435 0.0223 0.0003 -0.0003 -0.0059 -0.0106 0.0006 -0.0001 0.8387 0.0082 0.0007 -0.0035 -0.0003 0.0000 0.0000 -0.0000 0.0028 -0.0027 0.0000 -0.0000 -0.0000 -0.0000 -0.0111 -0.0121 -0.0116 -0.0011 ( 39.19%) 0.6261* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0010 0.0011 0.0000 -0.0218 0.0000 5. (1.97894) BD ( 1) C 2 - C 3 ( 50.15%) 0.7082* C 2 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.11%) 0.0001 0.5967 -0.0112 -0.0008 -0.0001 0.0218 -0.0394 0.0046 -0.0015 -0.8001 0.0185 0.0118 0.0006 0.0001 -0.0000 0.0000 -0.0000 0.0052 -0.0015 0.0000 -0.0000 -0.0000 -0.0000 -0.0162 -0.0101 -0.0260 0.0044 ( 49.85%) 0.7060* C 3 s( 35.20%)p 1.84( 64.68%)d 0.00( 0.11%) 0.0000 0.5932 -0.0125 0.0000 -0.0001 0.0064 -0.0391 0.0051 -0.0013 0.8029 -0.0209 -0.0118 -0.0009 0.0001 -0.0000 0.0000 -0.0000 -0.0061 0.0011 0.0000 -0.0000 -0.0000 0.0000 -0.0164 -0.0104 -0.0264 0.0042 6. (1.97849) BD ( 1) C 2 - H 13 ( 60.45%) 0.7775* C 2 s( 28.21%)p 2.54( 71.75%)d 0.00( 0.05%) -0.0004 0.5307 0.0207 0.0006 -0.0002 0.7381 0.0128 0.0018 -0.0015 0.4153 0.0092 0.0008 -0.0005 0.0001 -0.0000 -0.0000 -0.0000 0.0145 0.0088 0.0000 0.0000 0.0000 0.0000 0.0088 0.0049 -0.0076 -0.0039 ( 39.55%) 0.6289* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0002 0.0009 -0.0176 -0.0103 -0.0000 7. (1.97739) BD ( 1) C 3 - C 4 ( 49.58%) 0.7042* C 3 s( 36.20%)p 1.76( 63.69%)d 0.00( 0.11%) 0.0001 0.6015 -0.0119 -0.0002 0.0004 -0.6648 -0.0038 0.0139 -0.0028 -0.4389 0.0453 0.0023 0.0006 -0.0002 -0.0000 0.0000 -0.0000 0.0126 0.0110 0.0000 -0.0000 0.0000 0.0000 0.0115 0.0037 -0.0259 0.0037 ( 50.42%) 0.7100* C 4 s( 36.41%)p 1.74( 63.47%)d 0.00( 0.12%) -0.0001 0.6031 -0.0202 0.0018 -0.0011 0.6905 -0.0351 -0.0060 -0.0004 0.3949 0.0245 -0.0099 0.0010 0.0001 -0.0000 -0.0000 0.0000 0.0204 0.0068 0.0000 0.0000 0.0000 0.0000 0.0004 0.0062 -0.0253 0.0051 8. (1.72827) BD ( 2) C 3 - C 4 ( 51.57%) 0.7181* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 -0.0000 0.0000 0.9994 0.0229 0.0176 0.0028 0.0000 0.0000 -0.0166 -0.0056 0.0007 -0.0029 0.0000 -0.0000 -0.0000 -0.0000 ( 48.43%) 0.6959* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.9995 0.0170 0.0164 0.0029 -0.0000 -0.0000 0.0070 0.0060 0.0194 0.0016 0.0000 -0.0000 -0.0000 0.0000 9. (1.97895) BD ( 1) C 3 - H 12 ( 60.52%) 0.7779* C 3 s( 28.47%)p 2.51( 71.48%)d 0.00( 0.04%) -0.0004 0.5332 0.0206 0.0001 -0.0003 0.7452 0.0127 0.0015 -0.0018 -0.3992 -0.0069 -0.0009 0.0008 0.0001 -0.0000 0.0000 -0.0000 -0.0128 -0.0091 0.0000 0.0000 -0.0000 -0.0000 0.0093 0.0054 -0.0075 -0.0041 ( 39.48%) 0.6283* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0010 -0.0179 0.0100 -0.0000 10. (1.97616) BD ( 1) C 4 - C 5 ( 48.59%) 0.6970* C 4 s( 33.96%)p 1.94( 65.91%)d 0.00( 0.13%) 0.0001 0.5827 -0.0048 -0.0020 0.0022 -0.7211 0.0281 0.0098 0.0002 0.3708 0.0247 -0.0111 0.0029 -0.0002 0.0000 -0.0000 0.0000 -0.0215 -0.0064 0.0000 -0.0000 -0.0000 -0.0000 0.0059 0.0066 -0.0269 0.0052 ( 51.41%) 0.7170* C 5 s( 39.05%)p 1.56( 60.90%)d 0.00( 0.04%) -0.0001 0.6249 -0.0034 -0.0011 -0.0016 0.6335 0.0216 -0.0096 -0.0029 -0.4544 0.0241 0.0002 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0083 -0.0116 0.0000 0.0000 -0.0000 -0.0000 0.0038 0.0051 -0.0138 -0.0001 11. (1.97813) BD ( 1) C 4 - H 11 ( 61.20%) 0.7823* C 4 s( 29.50%)p 2.39( 70.46%)d 0.00( 0.04%) 0.0003 -0.5428 -0.0208 -0.0004 0.0006 -0.0065 0.0053 -0.0006 -0.0006 0.8393 0.0110 0.0019 -0.0030 0.0003 0.0000 0.0000 0.0000 0.0031 -0.0026 0.0000 0.0000 -0.0000 -0.0000 0.0123 0.0117 0.0097 0.0022 ( 38.80%) 0.6229* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0015 -0.0010 -0.0011 -0.0215 -0.0000 12. (1.96167) BD ( 1) C 5 - C 6 ( 48.80%) 0.6986* C 5 s( 31.88%)p 2.13( 68.03%)d 0.00( 0.09%) 0.0002 0.5645 0.0123 -0.0016 0.0009 0.0340 -0.0029 -0.0039 0.0015 0.8240 0.0041 -0.0114 0.0010 0.0001 0.0000 -0.0000 0.0000 -0.0048 0.0018 0.0000 -0.0000 0.0000 -0.0000 -0.0173 -0.0129 -0.0205 0.0008 ( 51.20%) 0.7155* C 6 s( 32.45%)p 2.08( 67.48%)d 0.00( 0.07%) -0.0000 0.5696 0.0107 0.0002 0.0006 0.0546 0.0015 -0.0039 0.0019 -0.8195 -0.0101 0.0104 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0020 0.0007 -0.0000 0.0000 0.0000 0.0000 -0.0165 -0.0100 -0.0182 0.0019 13. (1.58248) BD ( 2) C 5 - C 6 ( 51.26%) 0.7160* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -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 0.9996 0.0145 0.0153 0.0072 -0.0000 0.0000 -0.0020 0.0013 0.0181 0.0016 0.0000 -0.0000 0.0000 0.0000 ( 48.74%) 0.6981* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 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 0.9996 0.0130 0.0169 0.0077 0.0000 -0.0000 -0.0036 0.0035 -0.0174 -0.0015 0.0000 -0.0000 -0.0000 0.0000 14. (1.98434) BD ( 1) C 5 - N 9 ( 42.55%) 0.6523* C 5 s( 28.76%)p 2.47( 71.15%)d 0.00( 0.09%) -0.0001 0.5360 -0.0146 0.0036 0.0008 -0.7721 0.0155 0.0080 0.0055 -0.3355 0.0495 -0.0026 0.0008 0.0001 -0.0000 -0.0000 0.0000 0.0002 0.0138 -0.0000 -0.0000 -0.0000 -0.0000 0.0107 0.0123 -0.0216 -0.0008 ( 57.45%) 0.7579* N 9 s( 33.69%)p 1.96( 65.94%)d 0.01( 0.38%) -0.0000 0.5803 -0.0045 -0.0093 -0.0003 0.7882 -0.0128 -0.0133 -0.0028 0.1922 0.0295 -0.0025 -0.0008 -0.0003 0.0000 0.0000 0.0000 0.0444 0.0028 -0.0000 -0.0000 -0.0000 -0.0000 0.0211 0.0049 -0.0361 0.0017 15. (1.98836) BD ( 1) C 6 - N 7 ( 38.99%) 0.6244* C 6 s( 26.98%)p 2.70( 72.93%)d 0.00( 0.09%) -0.0002 0.5191 -0.0182 0.0068 0.0013 -0.7951 0.0224 0.0078 0.0044 0.3080 -0.0398 -0.0005 0.0004 0.0000 0.0000 -0.0000 0.0000 -0.0046 -0.0110 -0.0000 0.0000 0.0000 -0.0000 0.0133 0.0148 -0.0183 -0.0042 ( 61.01%) 0.7811* N 7 s( 39.01%)p 1.56( 60.86%)d 0.00( 0.13%) -0.0000 0.6245 0.0046 -0.0038 0.0000 0.7757 -0.0060 -0.0131 -0.0001 -0.0765 -0.0274 0.0068 -0.0011 -0.0001 -0.0000 0.0000 -0.0000 -0.0144 0.0009 0.0000 -0.0000 0.0000 -0.0000 0.0227 0.0030 -0.0238 0.0034 16. (1.99058) BD ( 1) N 7 - N 8 ( 55.10%) 0.7423* N 7 s( 29.50%)p 2.38( 70.36%)d 0.00( 0.14%) -0.0001 0.5426 -0.0239 0.0004 -0.0000 -0.5023 0.0665 -0.0066 0.0001 -0.6683 0.0075 0.0103 -0.0006 0.0002 -0.0000 0.0000 -0.0000 0.0162 0.0074 -0.0000 0.0000 -0.0000 0.0000 -0.0141 -0.0012 -0.0297 0.0058 ( 44.90%) 0.6701* N 8 s( 22.58%)p 3.41( 76.94%)d 0.02( 0.48%) 0.0000 0.4742 -0.0310 0.0037 -0.0000 0.4738 0.0212 -0.0091 -0.0016 0.7351 -0.0629 -0.0076 -0.0020 -0.0002 0.0000 0.0000 0.0000 0.0506 0.0073 -0.0000 0.0000 -0.0000 -0.0000 0.0046 -0.0045 -0.0464 0.0041 17. (1.98962) BD ( 1) N 7 - H 10 ( 71.18%) 0.8437* N 7 s( 31.24%)p 2.20( 68.68%)d 0.00( 0.08%) -0.0002 0.5588 0.0114 0.0050 -0.0000 -0.3773 0.0033 0.0009 0.0017 0.7378 0.0054 -0.0033 -0.0028 0.0008 0.0000 0.0000 -0.0000 -0.0181 -0.0030 -0.0000 0.0000 0.0000 -0.0000 -0.0149 -0.0016 -0.0160 0.0019 ( 28.82%) 0.5369* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0038 0.0008 0.0108 -0.0194 -0.0000 18. (1.98667) BD ( 1) N 8 - N 9 ( 50.65%) 0.7117* N 8 s( 31.50%)p 2.16( 68.01%)d 0.02( 0.50%) 0.0001 0.5602 -0.0344 -0.0037 -0.0002 0.4800 0.0191 -0.0109 -0.0005 -0.6670 0.0650 0.0049 -0.0002 -0.0002 -0.0000 0.0000 -0.0000 -0.0479 -0.0077 -0.0000 0.0000 0.0000 0.0000 0.0117 -0.0030 -0.0492 0.0060 ( 49.35%) 0.7025* N 9 s( 28.08%)p 2.54( 71.46%)d 0.02( 0.45%) 0.0000 0.5282 -0.0419 0.0051 -0.0003 -0.5436 0.0826 -0.0017 0.0007 0.6420 -0.0126 -0.0066 0.0007 0.0001 -0.0000 0.0000 -0.0000 -0.0277 -0.0127 -0.0000 0.0000 -0.0000 0.0000 -0.0361 -0.0022 -0.0480 0.0024 19. (1.90628) BD ( 2) N 8 - N 9 ( 49.06%) 0.7005* N 8 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9980 0.0027 0.0074 0.0006 -0.0000 -0.0000 0.0617 -0.0020 -0.0129 -0.0060 0.0000 -0.0000 -0.0000 0.0000 ( 50.94%) 0.7137* N 9 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 0.9976 -0.0040 0.0105 -0.0011 0.0000 -0.0000 0.0068 -0.0057 0.0676 0.0007 -0.0000 -0.0000 -0.0000 0.0000 20. (1.99906) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0003 0.0000 0.0000 -0.0000 -0.0000 -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. (1.99919) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0003 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 22. (1.99918) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0003 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 23. (1.99905) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 -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. (1.99892) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -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 25. (1.99894) CR ( 1) C 6 s(100.00%) 1.0000 0.0001 -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 0.0000 0.0000 -0.0000 -0.0000 26. (1.99930) CR ( 1) N 7 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 0.0001 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 27. (1.99961) CR ( 1) N 8 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 0.0000 -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 28. (1.99945) CR ( 1) N 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0000 -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 29. (1.58323) LP ( 1) N 7 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0005 0.0000 0.0000 0.0000 -0.0005 -0.0000 -0.0000 0.0000 0.0005 0.0000 0.0000 -0.0000 -0.9995 -0.0262 -0.0124 -0.0028 -0.0000 0.0000 -0.0040 -0.0001 0.0075 0.0012 -0.0000 -0.0000 -0.0000 0.0000 30. (1.95548) LP ( 1) N 8 s( 46.04%)p 1.17( 53.78%)d 0.00( 0.18%) -0.0003 0.6781 0.0249 0.0014 0.0001 -0.7312 -0.0388 -0.0026 -0.0012 0.0388 0.0072 0.0011 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0292 0.0037 0.0303 -0.0033 31. (1.92981) LP ( 1) N 9 s( 38.25%)p 1.61( 61.48%)d 0.01( 0.27%) -0.0002 0.6181 0.0213 0.0033 0.0003 -0.2726 -0.0119 0.0010 0.0002 -0.7342 -0.0358 -0.0017 -0.0031 0.0001 0.0000 -0.0000 0.0000 -0.0273 0.0038 0.0000 -0.0000 0.0000 -0.0000 0.0319 -0.0035 0.0306 -0.0022 32. (0.00519) RY*( 1) C 1 s( 0.19%)p99.99( 86.98%)d66.32( 12.82%) -0.0000 0.0209 0.0294 0.0242 -0.0071 -0.0056 -0.1041 -0.0944 0.0589 -0.0281 0.9160 -0.0753 0.0331 -0.0000 0.0001 -0.0000 -0.0000 0.0043 -0.0478 0.0000 -0.0000 0.0000 -0.0001 0.1163 -0.3341 -0.0275 0.0076 33. (0.00211) RY*( 2) C 1 s( 0.93%)p99.99( 98.39%)d 0.72( 0.68%) -0.0000 -0.0094 0.0892 0.0356 0.0049 -0.0389 -0.9551 0.1866 0.1672 -0.0077 -0.0844 0.0075 -0.0135 -0.0000 0.0002 0.0000 0.0000 0.0444 0.0451 0.0000 0.0001 0.0001 -0.0000 -0.0342 0.0310 0.0232 -0.0092 34. (0.00097) RY*( 3) C 1 s( 71.91%)p 0.10( 7.15%)d 0.29( 20.94%) 0.0000 0.0005 0.8480 -0.0035 0.0054 0.0153 0.0652 0.0041 -0.0556 -0.0192 -0.1489 0.0190 0.2025 -0.0000 0.0002 0.0001 -0.0001 0.1596 -0.0153 0.0002 0.0000 0.0002 -0.0001 0.3676 -0.2103 -0.0651 0.0117 35. (0.00079) RY*( 4) C 1 s( 0.00%)p 1.00( 83.12%)d 0.20( 16.88%) 0.0000 0.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0002 -0.0001 0.0003 -0.0000 -0.0001 -0.0002 0.0001 0.0123 -0.8940 -0.1475 -0.0999 0.0001 -0.0002 0.1306 0.0563 -0.3665 0.1194 0.0002 -0.0003 0.0001 -0.0000 36. (0.00040) RY*( 5) C 1 s( 0.00%)p 1.00( 4.55%)d20.97( 95.45%) 0.0000 -0.0000 0.0006 0.0006 -0.0000 0.0001 0.0003 0.0025 -0.0010 -0.0000 0.0007 0.0001 -0.0001 0.0046 -0.1286 0.1652 0.0405 -0.0002 0.0014 -0.8517 -0.4603 -0.1258 0.0371 -0.0005 0.0006 -0.0005 -0.0001 37. (0.00037) RY*( 6) C 1 s( 10.33%)p 5.43( 56.05%)d 3.26( 33.62%) 0.0000 -0.0013 0.1978 0.2530 0.0111 0.0150 0.1067 0.6300 -0.3137 -0.0064 0.2287 0.0248 -0.0234 -0.0000 0.0001 -0.0005 -0.0002 -0.0539 0.4179 0.0028 0.0016 0.0003 -0.0001 -0.2699 0.2471 -0.1482 0.0533 38. (0.00023) RY*( 7) C 1 s( 6.14%)p 4.72( 28.98%)d10.56( 64.88%) 0.0000 -0.0016 0.1968 -0.0002 -0.1506 0.0083 0.0873 -0.0638 0.3809 -0.0107 0.1078 0.1052 0.3319 0.0000 -0.0002 0.0002 0.0001 0.3565 -0.2959 -0.0003 -0.0000 0.0002 -0.0002 -0.6083 0.2274 -0.0808 0.0764 39. (0.00011) RY*( 8) C 1 s( 6.50%)p 4.36( 28.33%)d10.03( 65.17%) -0.0000 -0.0315 -0.0955 0.2258 -0.0622 -0.0074 -0.1250 -0.3066 -0.2509 0.0170 0.0229 0.3311 -0.0147 -0.0000 0.0008 -0.0013 0.0006 0.0466 -0.1008 0.0003 -0.0011 -0.0016 0.0016 0.1818 0.2154 -0.6736 0.3259 40. (0.00010) RY*( 9) C 1 s( 21.24%)p 2.26( 48.00%)d 1.45( 30.75%) 41. (0.00008) RY*(10) C 1 s( 0.00%)p 1.00( 34.65%)d 1.89( 65.35%) 42. (0.00005) RY*(11) C 1 s( 31.52%)p 1.43( 45.13%)d 0.74( 23.35%) 43. (0.00003) RY*(12) C 1 s( 6.52%)p 4.94( 32.21%)d 9.40( 61.27%) 44. (0.00002) RY*(13) C 1 s( 3.98%)p 5.75( 22.87%)d18.38( 73.15%) 45. (0.00001) RY*(14) C 1 s( 13.14%)p 4.91( 64.56%)d 1.70( 22.30%) 46. (0.00002) RY*(15) C 1 s( 0.00%)p 1.00( 3.72%)d25.89( 96.28%) 47. (0.00002) RY*(16) C 1 s( 3.60%)p13.85( 49.90%)d12.90( 46.49%) 48. (0.00000) RY*(17) C 1 s( 90.02%)p 0.07( 6.17%)d 0.04( 3.81%) 49. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 2.91%)d33.42( 97.09%) 50. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 75.51%)d 0.32( 24.49%) 51. (0.00001) RY*(20) C 1 s( 33.90%)p 0.67( 22.80%)d 1.28( 43.30%) 52. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 95.57%)d 0.05( 4.43%) 53. (0.00000) RY*(22) C 1 s( 0.20%)p13.32( 2.64%)d99.99( 97.16%) 54. (0.00624) RY*( 1) C 2 s( 0.70%)p99.99( 90.29%)d12.85( 9.01%) 0.0000 -0.0207 0.0786 -0.0100 0.0177 0.0271 -0.8128 0.0664 -0.0262 0.0139 -0.4851 0.0286 -0.0037 -0.0000 -0.0000 -0.0000 -0.0000 0.0704 -0.2425 -0.0001 0.0000 0.0000 -0.0001 0.0500 -0.1443 0.0494 -0.0240 55. (0.00225) RY*( 2) C 2 s( 0.05%)p99.99( 99.10%)d15.37( 0.84%) -0.0000 -0.0009 -0.0034 0.0175 0.0152 0.0261 0.4883 -0.0445 -0.1225 -0.0408 -0.8331 0.0933 0.1749 0.0000 0.0001 -0.0000 -0.0000 -0.0027 -0.0083 0.0000 0.0000 -0.0001 -0.0001 -0.0746 0.0521 -0.0051 -0.0072 56. (0.00088) RY*( 3) C 2 s( 0.00%)p 1.00( 76.66%)d 0.30( 23.34%) -0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0001 -0.0006 0.0001 0.0000 -0.0000 0.0008 -0.0002 -0.0163 0.8538 0.1303 0.1428 -0.0005 0.0005 0.2705 -0.1676 0.3635 0.0063 0.0003 -0.0006 0.0001 -0.0001 57. (0.00068) RY*( 4) C 2 s( 0.63%)p72.09( 45.73%)d84.56( 53.64%) -0.0000 0.0017 0.0739 -0.0267 -0.0127 -0.0040 0.0105 -0.3410 0.1725 0.0019 -0.0418 0.5312 -0.1650 0.0000 -0.0010 -0.0004 -0.0002 -0.2016 0.3453 -0.0007 0.0002 -0.0006 0.0002 0.3234 -0.5214 0.0071 -0.0044 58. (0.00061) RY*( 5) C 2 s( 38.45%)p 0.09( 3.54%)d 1.51( 58.01%) -0.0000 0.0074 0.6024 -0.1468 0.0090 -0.0081 -0.1194 -0.0102 0.0904 -0.0011 -0.0292 -0.0579 0.0925 0.0000 -0.0001 -0.0000 0.0000 -0.5341 0.3026 0.0001 0.0002 -0.0004 -0.0002 -0.3804 0.2138 0.0908 -0.0678 59. (0.00042) RY*( 6) C 2 s( 0.00%)p 1.00( 1.13%)d87.70( 98.87%) -0.0000 0.0000 0.0003 -0.0000 0.0001 0.0000 0.0001 0.0002 -0.0002 -0.0000 -0.0000 -0.0000 0.0001 -0.0113 -0.1042 0.0161 -0.0052 -0.0004 -0.0002 -0.5475 -0.2284 0.5322 0.5947 -0.0002 0.0002 -0.0001 -0.0002 60. (0.00022) RY*( 7) C 2 s( 61.69%)p 0.19( 11.91%)d 0.43( 26.40%) -0.0000 -0.0028 0.6180 0.4834 -0.0371 -0.0165 0.1351 -0.0036 0.1364 -0.0061 0.1108 0.0651 0.2558 -0.0000 0.0001 -0.0000 -0.0000 0.1881 -0.3793 -0.0000 0.0001 -0.0001 -0.0001 0.1020 -0.1735 -0.1977 0.0712 61. (0.00012) RY*( 8) C 2 s( 33.90%)p 0.09( 3.02%)d 1.86( 63.08%) 0.0000 -0.0227 -0.3619 0.4553 0.0159 0.0273 -0.0997 0.0679 -0.0452 0.0162 -0.0076 0.1115 -0.0086 0.0000 0.0001 -0.0001 -0.0000 -0.4956 -0.0470 -0.0001 0.0001 -0.0003 -0.0000 -0.2629 -0.0308 -0.5401 0.1457 62. (0.00006) RY*( 9) C 2 s( 9.98%)p 6.81( 68.01%)d 2.21( 22.01%) 63. (0.00006) RY*(10) C 2 s( 0.00%)p 1.00( 20.48%)d 3.88( 79.52%) 64. (0.00003) RY*(11) C 2 s( 10.80%)p 4.17( 45.03%)d 4.09( 44.18%) 65. (0.00004) RY*(12) C 2 s( 18.22%)p 1.93( 35.17%)d 2.56( 46.61%) 66. (0.00001) RY*(13) C 2 s( 8.24%)p 2.38( 19.58%)d 8.76( 72.18%) 67. (0.00000) RY*(14) C 2 s( 20.99%)p 0.69( 14.51%)d 3.07( 64.49%) 68. (0.00001) RY*(15) C 2 s( 7.76%)p 9.76( 75.68%)d 2.14( 16.56%) 69. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 94.82%)d 0.05( 5.18%) 70. (0.00001) RY*(17) C 2 s( 7.55%)p 9.32( 70.33%)d 2.93( 22.12%) 71. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 3.58%)d26.91( 96.42%) 72. (0.00000) RY*(19) C 2 s( 0.00%)p 1.00( 97.15%)d 0.03( 2.85%) 73. (0.00000) RY*(20) C 2 s( 80.39%)p 0.18( 14.74%)d 0.06( 4.87%) 74. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 6.21%)d15.09( 93.79%) 75. (0.00000) RY*(22) C 2 s( 0.76%)p 4.64( 3.52%)d99.99( 95.72%) 76. (0.00624) RY*( 1) C 3 s( 0.71%)p99.99( 90.01%)d13.08( 9.29%) 0.0000 -0.0212 0.0766 -0.0215 0.0177 0.0261 -0.8344 0.0788 -0.0268 -0.0138 0.4414 -0.0345 0.0041 0.0000 -0.0001 0.0000 -0.0000 -0.0744 0.2403 -0.0000 -0.0000 -0.0000 0.0001 0.0563 -0.1564 0.0403 -0.0183 77. (0.00225) RY*( 2) C 3 s( 0.04%)p99.99( 98.84%)d27.70( 1.12%) -0.0000 0.0015 0.0021 0.0169 -0.0105 -0.0247 -0.4443 0.0299 0.1296 -0.0424 -0.8541 0.0786 0.1877 -0.0000 0.0001 0.0000 0.0001 0.0091 -0.0144 -0.0000 -0.0000 -0.0001 -0.0000 0.0858 -0.0592 -0.0013 0.0055 78. (0.00098) RY*( 3) C 3 s( 0.00%)p 1.00( 79.30%)d 0.26( 20.70%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0003 0.0001 0.0000 0.0002 -0.0005 0.0001 -0.0191 0.8704 0.1214 0.1424 0.0003 -0.0002 0.2534 -0.1684 -0.3347 -0.0494 0.0002 -0.0004 0.0001 -0.0001 79. (0.00072) RY*( 4) C 3 s( 0.52%)p83.05( 43.51%)d99.99( 55.97%) 0.0000 0.0007 0.0540 -0.0466 0.0125 0.0011 -0.0558 0.3221 -0.1388 0.0005 -0.0557 0.5272 -0.1673 -0.0000 0.0006 0.0002 0.0002 -0.1152 0.2560 0.0003 -0.0001 -0.0004 0.0000 -0.4146 0.5536 0.0434 -0.0242 80. (0.00059) RY*( 5) C 3 s( 41.66%)p 0.14( 5.96%)d 1.26( 52.38%) -0.0000 0.0070 0.6405 -0.0790 0.0058 -0.0102 -0.1127 -0.0922 0.1535 0.0017 0.0267 -0.0962 -0.0687 -0.0000 -0.0000 -0.0001 0.0001 0.5435 -0.3252 -0.0001 0.0002 0.0003 0.0001 -0.3175 0.1015 0.0755 -0.0767 81. (0.00034) RY*( 6) C 3 s( 0.00%)p 1.00( 1.16%)d84.91( 98.84%) 0.0000 0.0000 0.0002 0.0001 0.0000 0.0000 0.0001 0.0003 -0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0111 -0.0900 0.0558 -0.0176 0.0004 0.0001 -0.5709 -0.2121 -0.4512 -0.6433 -0.0001 -0.0000 -0.0002 -0.0002 82. (0.00026) RY*( 7) C 3 s( 51.52%)p 0.21( 11.06%)d 0.73( 37.42%) -0.0000 -0.0083 0.5748 0.4297 0.0025 -0.0104 0.1364 0.0291 0.0503 0.0099 -0.0852 0.0286 -0.2835 -0.0000 0.0001 0.0000 -0.0000 -0.1623 0.3730 0.0002 -0.0001 -0.0000 0.0000 0.2544 -0.1154 -0.3278 0.1525 83. (0.00012) RY*( 8) C 3 s( 36.33%)p 0.08( 2.94%)d 1.67( 60.74%) 0.0000 -0.0215 -0.3906 0.4549 0.0573 0.0279 -0.0885 0.0896 -0.0827 -0.0149 0.0263 -0.0600 0.0372 0.0000 0.0001 -0.0001 0.0000 0.5062 0.0574 0.0000 0.0001 0.0002 0.0001 -0.2711 -0.0147 -0.5097 0.1200 84. (0.00006) RY*( 9) C 3 s( 12.92%)p 3.40( 43.91%)d 3.34( 43.17%) 85. (0.00005) RY*(10) C 3 s( 8.31%)p 5.42( 45.07%)d 5.61( 46.61%) 86. (0.00004) RY*(11) C 3 s( 11.39%)p 3.78( 43.07%)d 4.00( 45.54%) 87. (0.00001) RY*(12) C 3 s( 20.05%)p 1.04( 20.87%)d 2.95( 59.08%) 88. (0.00000) RY*(13) C 3 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) 89. (0.00000) RY*(14) C 3 s( 14.53%)p 4.02( 58.38%)d 1.86( 27.09%) 90. (0.00001) RY*(15) C 3 s( 0.00%)p 1.00( 6.15%)d15.25( 93.85%) 91. (0.00001) RY*(16) C 3 s( 0.00%)p 1.00( 2.38%)d41.05( 97.62%) 92. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 12.23%)d 7.17( 87.77%) 93. (0.00001) RY*(18) C 3 s( 10.65%)p 6.55( 69.78%)d 1.84( 19.57%) 94. (0.00000) RY*(19) C 3 s( 86.42%)p 0.13( 11.22%)d 0.03( 2.37%) 95. (0.00001) RY*(20) C 3 s( 3.89%)p12.82( 49.89%)d11.87( 46.21%) 96. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 99.27%)d 0.01( 0.73%) 97. (0.00000) RY*(22) C 3 s( 1.18%)p 4.75( 5.63%)d78.64( 93.19%) 98. (0.00586) RY*( 1) C 4 s( 0.32%)p99.99( 89.52%)d31.46( 10.16%) -0.0000 0.0204 0.0136 0.0502 -0.0106 -0.0102 -0.1952 -0.0868 0.0424 0.0299 -0.9175 0.0674 -0.0183 -0.0000 0.0000 0.0000 -0.0000 -0.0166 0.0352 0.0000 -0.0000 -0.0000 0.0001 0.0840 -0.3029 -0.0335 0.0118 99. (0.00265) RY*( 2) C 4 s( 1.21%)p80.10( 97.19%)d 1.31( 1.59%) 0.0000 -0.0112 0.0501 0.0967 0.0116 -0.0397 -0.9554 0.1009 0.1151 -0.0025 0.1651 -0.0656 0.0514 -0.0000 0.0001 0.0000 0.0000 -0.0316 -0.0553 0.0001 0.0001 -0.0001 0.0000 -0.0677 0.0750 0.0356 -0.0202 100. (0.00087) RY*( 3) C 4 s( 61.75%)p 0.14( 8.37%)d 0.48( 29.88%) 0.0000 -0.0005 0.7857 0.0003 0.0116 0.0117 -0.0115 -0.1332 -0.0578 0.0154 0.1693 -0.0256 -0.1809 0.0000 -0.0008 -0.0001 -0.0002 -0.1492 0.0401 0.0005 0.0001 0.0000 0.0001 0.4300 -0.2976 -0.0384 -0.0002 101. (0.00071) RY*( 4) C 4 s( 0.00%)p 1.00( 87.89%)d 0.14( 12.11%) 0.0000 -0.0000 0.0007 0.0004 0.0001 0.0000 0.0001 -0.0002 -0.0005 0.0000 0.0000 -0.0003 0.0001 -0.0117 0.9224 0.1255 0.1103 0.0001 -0.0002 -0.0091 -0.0031 -0.3328 0.1010 0.0003 0.0000 -0.0001 0.0001 102. (0.00048) RY*( 5) C 4 s( 9.43%)p 6.97( 65.68%)d 2.64( 24.89%) -0.0000 0.0043 0.3021 0.0372 -0.0399 0.0137 0.0640 0.7309 -0.2182 0.0093 -0.1649 0.1799 -0.1054 0.0000 -0.0002 0.0003 0.0002 0.1175 -0.4180 -0.0019 -0.0010 0.0004 -0.0004 -0.1018 0.2115 -0.0710 0.0161 103. (0.00043) RY*( 6) C 4 s( 0.00%)p 1.00( 2.55%)d38.17( 97.45%) -0.0000 0.0000 0.0004 0.0001 -0.0002 0.0000 0.0003 0.0016 -0.0004 0.0000 -0.0005 0.0005 -0.0002 -0.0053 0.0083 -0.1383 -0.0794 0.0002 -0.0008 0.8633 0.4712 -0.0680 0.0503 -0.0007 0.0008 0.0000 0.0003 104. (0.00023) RY*( 7) C 4 s( 21.66%)p 3.18( 68.87%)d 0.44( 9.46%) 0.0000 -0.0072 0.1419 0.4375 0.0708 -0.0020 0.0216 -0.2844 -0.5168 0.0010 -0.0976 -0.5067 0.2721 -0.0000 -0.0006 -0.0003 -0.0004 0.0776 -0.1773 -0.0001 0.0002 0.0005 -0.0001 -0.1308 0.1853 -0.0753 0.0069 105. (0.00016) RY*( 8) C 4 s( 17.61%)p 1.48( 26.06%)d 3.20( 56.33%) 0.0000 -0.0016 0.3372 -0.1859 -0.1671 0.0089 0.0599 -0.0935 0.2635 0.0163 -0.1290 -0.2783 -0.2905 0.0000 -0.0000 0.0004 0.0002 -0.2595 0.1581 -0.0002 -0.0003 -0.0003 0.0001 -0.6453 0.2213 -0.0172 0.0727 106. (0.00011) RY*( 9) C 4 s( 16.10%)p 0.62( 9.96%)d 4.59( 73.93%) 0.0000 -0.0285 -0.1908 0.3138 -0.1593 0.0046 0.0015 0.0508 0.1443 -0.0216 0.0203 -0.0671 -0.2661 -0.0000 -0.0000 0.0001 0.0004 -0.1834 0.0539 0.0003 -0.0003 0.0000 -0.0003 0.2469 0.1651 -0.7105 0.3313 107. (0.00010) RY*(10) C 4 s( 0.00%)p 1.00( 18.14%)d 4.51( 81.86%) 108. (0.00006) RY*(11) C 4 s( 42.30%)p 0.54( 22.87%)d 0.82( 34.83%) 109. (0.00004) RY*(12) C 4 s( 9.02%)p 4.41( 39.76%)d 5.68( 51.22%) 110. (0.00003) RY*(13) C 4 s( 1.08%)p73.86( 80.04%)d17.41( 18.87%) 111. (0.00001) RY*(14) C 4 s( 0.00%)p 1.00( 4.48%)d21.32( 95.52%) 112. (0.00001) RY*(15) C 4 s( 3.18%)p11.12( 35.33%)d19.35( 61.49%) 113. (0.00001) RY*(16) C 4 s( 10.29%)p 4.29( 44.19%)d 4.42( 45.51%) 114. (0.00000) RY*(17) C 4 s( 89.50%)p 0.05( 4.41%)d 0.07( 6.10%) 115. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 1.26%)d78.40( 98.74%) 116. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 96.34%)d 0.04( 3.66%) 117. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 89.38%)d 0.12( 10.62%) 118. (0.00001) RY*(21) C 4 s( 16.32%)p 0.43( 7.04%)d 4.70( 76.64%) 119. (0.00000) RY*(22) C 4 s( 0.34%)p 2.57( 0.87%)d99.99( 98.79%) 120. (0.00830) RY*( 1) C 5 s( 7.50%)p11.36( 85.21%)d 0.97( 7.29%) 0.0000 0.0253 0.2711 0.0278 -0.0085 -0.0018 -0.9059 -0.0886 0.0135 -0.0249 -0.0576 -0.1339 0.0395 0.0000 0.0001 0.0001 -0.0000 0.2001 0.0967 -0.0000 0.0000 0.0000 -0.0000 -0.0356 -0.0851 0.1066 -0.0600 121. (0.00542) RY*( 2) C 5 s( 3.28%)p28.58( 93.72%)d 0.92( 3.00%) -0.0000 -0.0394 0.1719 -0.0349 0.0220 0.0179 0.0278 0.0252 -0.0454 0.0174 0.9551 -0.1413 -0.0295 -0.0000 0.0001 0.0000 0.0000 0.0054 -0.0419 -0.0000 -0.0000 0.0000 -0.0000 -0.0232 -0.1271 0.1048 -0.0245 122. (0.00240) RY*( 3) C 5 s( 25.16%)p 1.29( 32.47%)d 1.68( 42.37%) 0.0000 0.0157 0.4895 0.1078 -0.0107 -0.0190 0.3614 -0.2499 0.0647 -0.0125 -0.2144 -0.2411 0.1512 -0.0000 0.0003 0.0001 -0.0001 0.3042 -0.2231 0.0000 -0.0000 0.0000 -0.0001 0.0252 -0.3274 0.3687 -0.1940 123. (0.00107) RY*( 4) C 5 s( 26.72%)p 0.63( 16.74%)d 2.12( 56.53%) 0.0000 0.0053 0.4921 -0.1560 0.0259 -0.0094 0.0608 -0.0975 -0.0618 -0.0092 -0.0196 0.3846 -0.0438 0.0000 -0.0007 -0.0001 -0.0001 -0.2783 0.1456 0.0007 0.0002 0.0001 0.0001 -0.5529 0.3563 0.1722 -0.0667 124. (0.00098) RY*( 5) C 5 s( 0.00%)p 1.00( 20.14%)d 3.97( 79.86%) -0.0000 0.0000 0.0005 -0.0002 -0.0000 0.0000 0.0001 0.0002 -0.0002 -0.0000 -0.0001 0.0003 -0.0001 -0.0080 0.3864 0.2095 0.0902 -0.0003 0.0003 -0.8498 -0.2139 -0.1570 -0.0774 -0.0005 0.0004 0.0001 0.0000 125. (0.00064) RY*( 6) C 5 s( 8.62%)p 3.67( 31.63%)d 6.93( 59.75%) 0.0000 -0.0053 0.2928 -0.0201 -0.0061 0.0031 0.0511 0.3012 -0.0813 -0.0120 -0.1142 -0.4154 0.1750 -0.0000 0.0004 -0.0002 -0.0000 -0.5818 0.4123 0.0003 0.0002 -0.0000 -0.0002 0.1573 -0.2179 -0.1219 -0.0431 126. (0.00045) RY*( 7) C 5 s( 0.00%)p 1.00( 36.07%)d 1.77( 63.93%) -0.0000 0.0000 0.0002 0.0003 0.0001 0.0000 0.0001 0.0005 -0.0000 -0.0000 -0.0001 -0.0004 -0.0001 -0.0032 -0.5946 0.0278 -0.0798 0.0000 0.0002 -0.3662 -0.1866 0.6049 0.3231 0.0002 -0.0000 0.0001 -0.0001 127. (0.00032) RY*( 8) C 5 s( 0.00%)p 1.00( 46.93%)d 1.13( 53.07%) -0.0000 -0.0000 0.0002 -0.0002 -0.0001 -0.0000 0.0000 -0.0008 -0.0006 -0.0000 0.0000 0.0002 0.0002 -0.0122 0.5768 -0.2732 0.2487 0.0001 0.0001 0.1539 -0.1885 0.3239 0.6055 -0.0001 0.0002 -0.0007 0.0002 128. (0.00022) RY*( 9) C 5 s( 9.73%)p 4.92( 47.88%)d 4.36( 42.40%) -0.0000 -0.0136 0.2647 0.1570 0.0486 -0.0030 0.0251 0.0170 -0.5445 -0.0049 0.0147 0.1359 0.4032 0.0000 -0.0006 0.0003 -0.0003 0.2147 -0.1541 -0.0001 0.0001 -0.0003 -0.0005 -0.0450 -0.0243 -0.5290 0.2677 129. (0.00015) RY*(10) C 5 s( 30.53%)p 1.65( 50.40%)d 0.62( 19.07%) -0.0000 -0.0070 -0.3149 0.4456 0.0866 -0.0058 -0.0275 -0.6526 -0.2276 -0.0028 0.0370 -0.1489 0.0448 -0.0000 -0.0002 0.0003 -0.0001 -0.3121 0.1187 -0.0004 0.0007 0.0001 -0.0000 -0.2473 -0.1228 0.0366 -0.0406 130. (0.00011) RY*(11) C 5 s( 35.56%)p 1.10( 39.20%)d 0.71( 25.24%) 0.0000 0.0002 0.0453 0.5946 -0.0010 0.0003 -0.0161 0.4862 0.0641 -0.0100 -0.0478 -0.1488 -0.3559 -0.0000 0.0008 -0.0002 -0.0001 0.0037 -0.2538 0.0000 0.0011 0.0002 0.0005 -0.4126 -0.0457 -0.0927 -0.0841 131. (0.00010) RY*(12) C 5 s( 0.00%)p 1.00( 4.73%)d20.13( 95.27%) 132. (0.00007) RY*(13) C 5 s( 5.64%)p 5.32( 29.98%)d11.42( 64.39%) 133. (0.00005) RY*(14) C 5 s( 15.61%)p 1.35( 21.01%)d 4.06( 63.38%) 134. (0.00003) RY*(15) C 5 s( 18.14%)p 2.40( 43.53%)d 2.11( 38.33%) 135. (0.00002) RY*(16) C 5 s( 2.74%)p12.36( 33.86%)d23.15( 63.40%) 136. (0.00003) RY*(17) C 5 s( 18.85%)p 2.99( 56.30%)d 1.32( 24.85%) 137. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 8.25%)d11.12( 91.75%) 138. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 96.06%)d 0.04( 3.94%) 139. (0.00000) RY*(20) C 5 s( 82.48%)p 0.18( 14.54%)d 0.04( 2.98%) 140. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 87.85%)d 0.14( 12.15%) 141. (0.00000) RY*(22) C 5 s( 9.76%)p 0.35( 3.46%)d 8.89( 86.78%) 142. (0.00489) RY*( 1) C 6 s( 3.51%)p23.59( 82.72%)d 3.93( 13.77%) -0.0000 -0.0207 0.1737 0.0665 -0.0079 0.0147 -0.1654 -0.0536 0.0358 -0.0018 -0.8835 0.1215 -0.0074 0.0000 0.0001 0.0000 0.0000 -0.1687 -0.0262 0.0001 -0.0001 0.0000 0.0000 0.0143 -0.2173 0.2181 -0.1167 143. (0.00354) RY*( 2) C 6 s( 1.16%)p76.72( 88.91%)d 8.57( 9.93%) -0.0000 -0.0249 0.1044 -0.0082 -0.0011 -0.0001 0.9308 0.0964 -0.0427 -0.0149 -0.1023 -0.0085 -0.0312 -0.0000 0.0004 0.0000 0.0000 -0.0266 0.2642 -0.0001 -0.0000 -0.0000 -0.0000 0.0210 -0.1222 0.1055 -0.0471 144. (0.00158) RY*( 3) C 6 s( 30.23%)p 0.78( 23.44%)d 1.53( 46.33%) 0.0000 0.0253 0.5372 0.1118 0.0232 -0.0168 -0.1124 -0.2146 0.0324 0.0113 0.2363 -0.3406 0.0493 0.0000 0.0003 -0.0002 0.0000 -0.3772 0.2396 0.0005 0.0004 -0.0001 0.0001 -0.2614 0.1639 0.3619 -0.1935 145. (0.00098) RY*( 4) C 6 s( 0.00%)p 1.00( 16.88%)d 4.93( 83.12%) 0.0000 0.0001 -0.0007 0.0008 -0.0002 -0.0000 -0.0002 -0.0008 0.0003 0.0000 0.0009 0.0015 -0.0012 -0.0014 0.2685 -0.3088 0.0356 -0.0005 0.0004 0.7321 0.4922 -0.2084 -0.0976 0.0011 -0.0021 0.0002 -0.0002 146. (0.00080) RY*( 5) C 6 s( 9.28%)p 3.71( 34.40%)d 6.07( 56.32%) -0.0000 -0.0168 0.2290 -0.1842 0.0786 0.0070 0.0898 0.3021 -0.0748 -0.0079 -0.2736 -0.3429 0.2156 -0.0000 0.0010 -0.0011 0.0002 0.3599 -0.2898 0.0022 0.0019 -0.0009 -0.0005 -0.2944 0.5015 -0.1038 0.0280 147. (0.00066) RY*( 6) C 6 s( 20.32%)p 1.22( 24.76%)d 2.70( 54.92%) 0.0000 0.0157 0.4383 0.0786 -0.0682 -0.0100 0.0297 0.0189 0.0169 0.0168 0.2132 0.3516 -0.2768 0.0000 -0.0010 0.0004 -0.0004 0.4478 -0.4172 0.0000 -0.0006 0.0008 0.0007 -0.0761 -0.2395 0.2605 -0.2090 148. (0.00057) RY*( 7) C 6 s( 0.00%)p 1.00( 20.78%)d 3.81( 79.22%) 0.0000 0.0000 0.0008 0.0001 -0.0001 -0.0000 -0.0002 -0.0001 -0.0002 0.0000 0.0004 0.0005 -0.0005 -0.0199 0.4219 -0.0304 0.1688 0.0003 -0.0006 -0.3994 -0.0360 -0.6728 -0.4226 0.0003 -0.0004 0.0001 -0.0002 149. (0.00047) RY*( 8) C 6 s( 0.00%)p 1.00( 59.53%)d 0.68( 40.47%) 0.0000 -0.0000 -0.0000 0.0005 0.0001 -0.0000 -0.0002 -0.0000 -0.0004 0.0000 0.0001 0.0004 -0.0001 -0.0036 0.7442 0.1297 0.1568 0.0002 -0.0001 -0.1435 0.1252 0.6055 -0.0426 -0.0006 -0.0001 -0.0001 0.0001 150. (0.00035) RY*( 9) C 6 s( 28.20%)p 0.72( 20.41%)d 1.82( 51.39%) 0.0000 0.0049 0.4592 -0.2667 -0.0004 0.0036 -0.0854 0.3874 0.0908 -0.0029 0.0523 -0.1460 -0.1200 0.0000 0.0004 -0.0001 0.0000 -0.1934 -0.0234 0.0001 -0.0003 0.0007 0.0001 0.6519 -0.0692 -0.1944 0.0914 151. (0.00017) RY*(10) C 6 s( 29.47%)p 1.66( 48.79%)d 0.74( 21.74%) -0.0000 -0.0100 0.0982 0.5330 0.0284 0.0089 0.0554 0.0021 -0.6382 -0.0013 -0.0359 -0.0408 -0.2730 0.0000 -0.0005 -0.0001 -0.0002 -0.2317 -0.2166 0.0001 -0.0002 -0.0001 0.0004 0.0199 0.0933 -0.3274 0.0224 152. (0.00017) RY*(11) C 6 s( 0.00%)p 1.00( 9.82%)d 9.19( 90.18%) 0.0000 0.0000 -0.0001 0.0004 0.0002 0.0000 -0.0002 0.0005 0.0003 -0.0000 -0.0000 -0.0004 -0.0008 -0.0040 -0.1175 0.1309 -0.2593 0.0003 0.0003 -0.4285 0.8156 -0.0713 0.2190 0.0004 -0.0003 0.0001 -0.0001 153. (0.00014) RY*(12) C 6 s( 6.44%)p 8.17( 52.59%)d 6.37( 40.97%) 0.0000 0.0094 0.0877 0.2358 -0.0310 -0.0096 -0.2215 0.6023 -0.1880 0.0141 0.0599 0.0896 0.2587 0.0000 -0.0001 -0.0001 -0.0001 0.1739 0.4654 0.0002 -0.0004 -0.0004 0.0001 -0.2412 -0.3213 -0.0292 0.0256 154. (0.00009) RY*(13) C 6 s( 35.33%)p 0.56( 19.77%)d 1.27( 44.90%) 155. (0.00005) RY*(14) C 6 s( 3.08%)p14.80( 45.63%)d16.64( 51.29%) 156. (0.00006) RY*(15) C 6 s( 27.96%)p 1.20( 33.42%)d 1.38( 38.63%) 157. (0.00003) RY*(16) C 6 s( 8.30%)p 8.65( 71.80%)d 2.40( 19.90%) 158. (0.00001) RY*(17) C 6 s( 5.43%)p 8.07( 43.79%)d 9.36( 50.78%) 159. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 11.35%)d 7.81( 88.65%) 160. (0.00000) RY*(19) C 6 s( 0.00%)p 1.00( 94.74%)d 0.06( 5.26%) 161. (0.00000) RY*(20) C 6 s( 0.00%)p 1.00( 86.93%)d 0.15( 13.07%) 162. (0.00001) RY*(21) C 6 s( 87.00%)p 0.10( 9.00%)d 0.05( 3.99%) 163. (0.00000) RY*(22) C 6 s( 4.56%)p 0.11( 0.52%)d20.82( 94.93%) 164. (0.00412) RY*( 1) N 7 s( 27.14%)p 1.87( 50.86%)d 0.81( 22.00%) 0.0000 0.0104 0.5204 -0.0220 -0.0034 -0.0457 -0.3129 -0.1823 0.0430 -0.0186 -0.5999 -0.0953 0.0655 -0.0000 0.0006 0.0000 0.0000 0.2186 0.0300 -0.0002 0.0000 0.0001 -0.0001 0.4024 0.0836 0.0470 -0.0126 165. (0.00252) RY*( 2) N 7 s( 0.00%)p 1.00( 81.92%)d 0.22( 18.08%) 0.0000 0.0000 0.0007 0.0002 0.0000 -0.0000 -0.0011 -0.0003 0.0001 -0.0000 0.0006 -0.0001 0.0001 0.0199 -0.9019 0.0362 -0.0635 0.0001 -0.0001 0.1978 0.0159 -0.3710 0.0622 0.0005 0.0000 -0.0002 0.0001 166. (0.00168) RY*( 3) N 7 s( 7.43%)p11.68( 86.83%)d 0.77( 5.74%) 0.0000 0.0327 0.0638 0.2630 0.0049 -0.0147 -0.7077 -0.0343 0.1451 -0.0326 0.5654 -0.1288 0.0884 -0.0000 0.0012 -0.0000 0.0000 0.0905 -0.1646 -0.0002 -0.0000 0.0004 -0.0000 0.1202 -0.0661 -0.0058 -0.0566 167. (0.00099) RY*( 4) N 7 s( 34.21%)p 1.38( 47.25%)d 0.54( 18.54%) -0.0000 -0.0130 0.5783 -0.0860 0.0105 0.0111 0.4495 -0.2112 -0.0391 -0.0028 0.3891 -0.2695 -0.0144 -0.0000 0.0003 0.0000 0.0000 -0.2354 -0.2800 -0.0009 -0.0001 -0.0004 0.0001 0.1969 -0.0722 -0.0445 0.0746 168. (0.00094) RY*( 5) N 7 s( 0.00%)p 1.00( 0.95%)d99.99( 99.05%) 0.0000 -0.0000 0.0005 0.0000 0.0000 -0.0000 0.0005 -0.0005 0.0001 -0.0000 0.0004 -0.0003 -0.0000 0.0040 -0.0942 0.0121 0.0218 0.0000 -0.0003 0.7561 0.1437 0.6299 -0.0363 0.0003 -0.0000 -0.0004 0.0000 169. (0.00053) RY*( 6) N 7 s( 8.12%)p 7.39( 59.99%)d 3.93( 31.89%) -0.0000 -0.0273 -0.0385 0.2801 -0.0225 0.0119 0.1158 -0.7133 0.0784 0.0208 0.0313 0.2551 0.0699 0.0000 0.0001 0.0002 -0.0000 0.2601 -0.0220 -0.0004 -0.0002 -0.0003 0.0001 -0.2203 0.2330 -0.3833 0.0320 170. (0.00028) RY*( 7) N 7 s( 3.55%)p 5.61( 19.92%)d21.55( 76.52%) -0.0000 0.0206 0.1758 0.0459 0.0456 0.0261 0.2162 0.1920 0.2726 0.0105 0.0933 -0.1001 -0.1477 -0.0000 -0.0002 0.0002 -0.0000 0.6573 -0.1589 0.0001 -0.0001 -0.0001 -0.0002 -0.2919 0.1818 0.4128 -0.1386 171. (0.00018) RY*( 8) N 7 s( 1.05%)p41.04( 43.10%)d53.18( 55.85%) -0.0000 -0.0120 0.0952 0.0165 -0.0319 0.0068 0.1556 0.3132 -0.0652 0.0214 0.1387 0.5285 0.0735 0.0000 -0.0003 0.0004 0.0000 0.4171 -0.0219 -0.0007 0.0001 0.0005 -0.0004 0.3625 -0.3761 -0.3080 0.1277 172. (0.00009) RY*( 9) N 7 s( 0.00%)p 1.00( 23.10%)d 3.33( 76.90%) 173. (0.00006) RY*(10) N 7 s( 19.99%)p 1.95( 39.05%)d 2.05( 40.97%) 174. (0.00004) RY*(11) N 7 s( 17.77%)p 3.73( 66.25%)d 0.90( 15.99%) 175. (0.00004) RY*(12) N 7 s( 28.88%)p 1.33( 38.55%)d 1.13( 32.58%) 176. (0.00000) RY*(13) N 7 s( 42.52%)p 0.42( 17.78%)d 0.93( 39.70%) 177. (0.00001) RY*(14) N 7 s( 8.19%)p 1.38( 11.31%)d 9.82( 80.49%) 178. (0.00000) RY*(15) N 7 s( 1.39%)p69.80( 96.93%)d 1.21( 1.68%) 179. (0.00000) RY*(16) N 7 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 180. (0.00000) RY*(17) N 7 s( 99.00%)p 0.01( 0.84%)d 0.00( 0.16%) 181. (0.00000) RY*(18) N 7 s( 0.00%)p 1.00( 2.17%)d45.09( 97.83%) 182. (0.00000) RY*(19) N 7 s( 0.00%)p 1.00( 91.42%)d 0.09( 8.58%) 183. (0.00000) RY*(20) N 7 s( 0.93%)p19.46( 18.06%)d87.27( 81.01%) 184. (0.00000) RY*(21) N 7 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 185. (0.00000) RY*(22) N 7 s( 0.09%)p39.04( 3.38%)d99.99( 96.53%) 186. (0.00542) RY*( 1) N 8 s( 1.97%)p43.26( 85.13%)d 6.56( 12.91%) 0.0000 0.0076 -0.0967 0.1012 -0.0047 -0.0291 0.6795 -0.0437 -0.0137 -0.0704 -0.6046 -0.1170 0.0493 0.0000 -0.0001 0.0000 0.0000 0.1626 0.0155 0.0001 0.0000 -0.0000 -0.0000 -0.2726 -0.1464 0.0562 -0.0592 187. (0.00238) RY*( 2) N 8 s( 1.04%)p92.47( 96.08%)d 2.77( 2.88%) -0.0000 0.0043 -0.0272 0.0981 0.0001 0.0219 -0.6111 0.0363 -0.0207 -0.0678 -0.7311 0.1944 0.0909 -0.0000 0.0002 0.0000 0.0000 0.0684 -0.0616 0.0000 -0.0000 0.0002 0.0001 0.0438 0.1239 -0.0518 0.0194 188. (0.00145) RY*( 3) N 8 s( 0.00%)p 1.00( 81.15%)d 0.23( 18.85%) 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 0.0002 -0.0005 0.0001 0.0252 0.8952 -0.0443 0.0869 0.0002 0.0001 -0.4259 0.0138 0.0830 -0.0035 -0.0006 0.0002 0.0003 -0.0000 189. (0.00117) RY*( 4) N 8 s( 1.72%)p33.68( 57.83%)d23.55( 40.45%) -0.0000 -0.0028 0.0341 0.1261 -0.0100 0.0353 -0.2857 0.2091 -0.0374 -0.0217 0.0954 -0.6623 0.0454 -0.0000 -0.0008 0.0002 -0.0001 0.2708 0.2127 0.0004 -0.0000 0.0007 0.0003 -0.5114 0.1434 0.0428 -0.0445 190. (0.00110) RY*( 5) N 8 s( 0.00%)p 1.00( 10.01%)d 8.99( 89.99%) -0.0000 0.0000 0.0007 0.0002 -0.0000 0.0001 -0.0003 0.0001 -0.0001 -0.0000 -0.0000 -0.0004 -0.0000 -0.0296 0.1980 -0.2406 0.0462 0.0001 0.0000 0.2884 -0.1045 -0.8218 -0.3611 -0.0007 0.0002 -0.0001 0.0000 191. (0.00050) RY*( 6) N 8 s( 66.71%)p 0.09( 5.89%)d 0.41( 27.41%) 0.0000 -0.0123 -0.5627 0.5911 0.0311 -0.0504 -0.0546 0.0523 0.0752 0.0012 0.0666 -0.2010 -0.0111 0.0000 0.0002 -0.0002 0.0001 0.0205 0.0768 -0.0000 0.0000 -0.0004 -0.0003 0.3608 -0.3171 -0.1923 -0.0079 192. (0.00018) RY*( 7) N 8 s( 48.82%)p 0.46( 22.53%)d 0.59( 28.65%) -0.0000 -0.0037 0.2774 0.6387 -0.0575 0.0342 -0.0607 -0.1956 -0.1977 0.0228 0.1261 0.3268 -0.1410 0.0000 -0.0003 0.0003 0.0001 -0.1972 -0.1190 -0.0006 0.0001 0.0000 0.0004 -0.4369 -0.1269 0.0577 -0.1521 193. (0.00006) RY*( 8) N 8 s( 16.13%)p 0.70( 11.37%)d 4.49( 72.49%) 194. (0.00003) RY*( 9) N 8 s( 8.43%)p 1.89( 15.94%)d 8.97( 75.63%) 195. (0.00002) RY*(10) N 8 s( 0.01%)p99.99( 80.63%)d99.99( 19.35%) 196. (0.00000) RY*(11) N 8 s( 0.00%)p 1.00( 92.37%)d 0.08( 7.63%) 197. (0.00000) RY*(12) N 8 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 198. (0.00000) RY*(13) N 8 s( 5.04%)p18.43( 92.82%)d 0.43( 2.14%) 199. (0.00000) RY*(14) N 8 s( 0.13%)p14.95( 1.97%)d99.99( 97.90%) 200. (0.00000) RY*(15) N 8 s( 0.00%)p 1.00( 15.44%)d 5.48( 84.56%) 201. (0.00000) RY*(16) N 8 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 202. (0.00000) RY*(17) N 8 s( 2.11%)p45.89( 96.80%)d 0.51( 1.09%) 203. (0.00000) RY*(18) N 8 s( 0.00%)p 1.00( 1.55%)d63.69( 98.45%) 204. (0.00000) RY*(19) N 8 s( 99.62%)p 0.00( 0.12%)d 0.00( 0.26%) 205. (0.00000) RY*(20) N 8 s( 12.49%)p 0.61( 7.60%)d 6.40( 79.91%) 206. (0.00001) RY*(21) N 8 s( 33.44%)p 0.75( 24.96%)d 1.24( 41.60%) 207. (0.00000) RY*(22) N 8 s( 2.23%)p 0.72( 1.61%)d43.17( 96.16%) 208. (0.00551) RY*( 1) N 9 s( 1.26%)p71.62( 89.91%)d 7.04( 8.83%) -0.0000 0.0158 0.1105 -0.0034 -0.0091 -0.0517 -0.2240 -0.1312 0.0423 0.0110 0.9078 0.0160 -0.0521 0.0000 0.0000 0.0000 0.0000 -0.0928 -0.0491 -0.0000 -0.0000 -0.0000 0.0000 0.2354 0.1222 0.0714 -0.0433 209. (0.00194) RY*( 2) N 9 s( 9.97%)p 7.81( 77.92%)d 1.21( 12.11%) -0.0000 0.0222 0.2899 0.1221 -0.0171 -0.0356 -0.8046 0.0168 0.0941 0.0901 -0.3204 0.0447 -0.0924 0.0000 0.0003 -0.0000 -0.0000 -0.0608 0.0897 0.0000 0.0000 0.0000 -0.0001 0.3004 -0.0957 0.0943 -0.0321 210. (0.00123) RY*( 3) N 9 s( 37.31%)p 1.10( 40.87%)d 0.58( 21.82%) 0.0000 -0.0157 0.6027 -0.0970 -0.0138 0.0167 0.4161 -0.4216 0.0406 0.0182 -0.1408 0.1785 -0.0624 0.0000 -0.0002 0.0002 -0.0000 -0.2520 0.2108 -0.0001 -0.0000 -0.0000 -0.0000 0.3162 0.0776 -0.0625 0.0173 211. (0.00078) RY*( 4) N 9 s( 0.00%)p 1.00( 81.27%)d 0.23( 18.73%) -0.0000 -0.0000 0.0001 0.0001 -0.0000 -0.0000 -0.0003 0.0001 -0.0001 -0.0000 -0.0000 -0.0004 -0.0001 -0.0303 -0.8952 -0.0219 -0.0997 0.0000 -0.0001 -0.1259 -0.0692 0.4020 0.0710 0.0002 -0.0001 -0.0002 0.0001 212. (0.00057) RY*( 5) N 9 s( 0.00%)p 1.00( 10.67%)d 8.37( 89.33%) 0.0000 -0.0000 -0.0002 0.0003 0.0000 0.0000 -0.0001 -0.0002 0.0000 -0.0000 -0.0000 -0.0001 0.0001 0.0223 -0.3194 0.0553 -0.0338 -0.0002 0.0000 0.7470 0.4155 -0.3965 -0.0735 0.0002 0.0001 -0.0005 -0.0002 213. (0.00023) RY*( 6) N 9 s( 0.48%)p89.23( 42.72%)d99.99( 56.80%) 0.0000 -0.0234 0.0497 0.0236 -0.0348 -0.0208 0.0786 0.0786 -0.3191 -0.0161 -0.0041 -0.5270 -0.1859 0.0001 0.0002 0.0003 0.0003 0.1882 -0.2164 -0.0008 0.0002 -0.0009 0.0001 0.4611 -0.2110 -0.4621 0.1230 214. (0.00017) RY*( 7) N 9 s( 1.34%)p36.60( 49.21%)d36.77( 49.45%) 0.0000 0.0027 0.1127 -0.0175 0.0207 0.0474 0.1766 0.5472 0.1821 0.0236 0.0407 -0.3349 0.1081 0.0000 -0.0001 0.0000 -0.0001 -0.5795 0.0521 0.0000 -0.0001 -0.0005 0.0002 0.1028 -0.2490 0.2841 -0.0516 215. (0.00008) RY*( 8) N 9 s( 0.00%)p 1.00( 10.29%)d 8.72( 89.71%) 216. (0.00009) RY*( 9) N 9 s( 31.51%)p 0.64( 20.25%)d 1.53( 48.24%) 217. (0.00004) RY*(10) N 9 s( 70.40%)p 0.17( 11.94%)d 0.25( 17.66%) 218. (0.00004) RY*(11) N 9 s( 9.84%)p 5.01( 49.29%)d 4.15( 40.86%) 219. (0.00002) RY*(12) N 9 s( 5.97%)p 8.88( 53.07%)d 6.85( 40.95%) 220. (0.00002) RY*(13) N 9 s( 7.07%)p 8.45( 59.73%)d 4.70( 33.20%) 221. (0.00000) RY*(14) N 9 s( 10.07%)p 1.20( 12.13%)d 7.73( 77.80%) 222. (0.00000) RY*(15) N 9 s( 99.28%)p 0.01( 0.59%)d 0.00( 0.13%) 223. (0.00000) RY*(16) N 9 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 224. (0.00000) RY*(17) N 9 s( 0.00%)p 1.00( 96.25%)d 0.04( 3.75%) 225. (0.00000) RY*(18) N 9 s( 0.00%)p 1.00( 2.04%)d48.05( 97.96%) 226. (0.00000) RY*(19) N 9 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 227. (0.00000) RY*(20) N 9 s( 4.84%)p 2.27( 10.98%)d17.37( 84.17%) 228. (0.00000) RY*(21) N 9 s( 10.26%)p 7.60( 78.01%)d 1.14( 11.73%) 229. (0.00000) RY*(22) N 9 s( 0.37%)p12.18( 4.50%)d99.99( 95.13%) 230. (0.00069) RY*( 1) H 10 s( 0.00%)p 1.00(100.00%) -0.0000 0.0020 -0.0001 0.0005 -0.0009 1.0000 231. (0.00060) RY*( 2) H 10 s( 98.55%)p 0.01( 1.45%) -0.0059 0.9923 -0.0295 -0.0114 -0.1199 -0.0021 232. (0.00038) RY*( 3) H 10 s( 95.50%)p 0.05( 4.50%) 0.0033 0.0545 0.9757 -0.0118 0.2117 0.0002 233. (0.00011) RY*( 4) H 10 s( 0.98%)p99.99( 99.02%) 0.0020 -0.0574 0.0809 -0.9073 -0.4086 0.0002 234. (0.00002) RY*( 5) H 10 s( 5.01%)p18.95( 94.99%) 235. (0.00105) RY*( 1) H 11 s( 99.68%)p 0.00( 0.32%) -0.0015 0.9984 0.0012 -0.0561 -0.0006 -0.0002 236. (0.00020) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0002 0.0021 0.0004 -0.0002 -1.0000 237. (0.00018) RY*( 3) H 11 s( 88.48%)p 0.13( 11.52%) 0.0063 -0.0002 0.9406 0.0201 -0.3388 0.0020 238. (0.00004) RY*( 4) H 11 s( 11.53%)p 7.67( 88.47%) 239. (0.00004) RY*( 5) H 11 s( 0.35%)p99.99( 99.65%) 240. (0.00050) RY*( 1) H 12 s( 96.87%)p 0.03( 3.13%) 0.0039 0.9841 0.0135 0.1551 -0.0852 0.0000 241. (0.00021) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0002 -0.0003 -0.0000 1.0000 242. (0.00016) RY*( 3) H 12 s( 95.77%)p 0.04( 4.23%) 0.0032 -0.0496 0.9774 0.1559 -0.1340 -0.0001 243. (0.00005) RY*( 4) H 12 s( 0.48%)p99.99( 99.52%) 244. (0.00003) RY*( 5) H 12 s( 6.92%)p13.45( 93.08%) 245. (0.00047) RY*( 1) H 13 s( 96.30%)p 0.04( 3.70%) 0.0041 0.9812 0.0141 0.1716 0.0871 -0.0000 246. (0.00020) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 -0.0003 0.0001 1.0000 247. (0.00016) RY*( 3) H 13 s( 96.72%)p 0.03( 3.28%) 0.0027 -0.0486 0.9822 0.1368 0.1188 -0.0002 248. (0.00005) RY*( 4) H 13 s( 0.40%)p99.99( 99.60%) 249. (0.00003) RY*( 5) H 13 s( 6.63%)p14.09( 93.37%) 250. (0.00078) RY*( 1) H 14 s( 99.79%)p 0.00( 0.21%) -0.0020 0.9989 -0.0012 -0.0109 -0.0447 -0.0004 251. (0.00024) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0004 0.0013 0.0002 -0.0001 -1.0000 252. (0.00017) RY*( 3) H 14 s( 91.74%)p 0.09( 8.26%) 0.0052 0.0143 0.9577 0.0363 0.2850 0.0013 253. (0.00004) RY*( 4) H 14 s( 8.38%)p10.93( 91.62%) 254. (0.00004) RY*( 5) H 14 s( 0.13%)p99.99( 99.87%) 255. (0.01373) BD*( 1) C 1 - C 2 ( 49.25%) 0.7018* C 1 s( 36.77%)p 1.72( 63.12%)d 0.00( 0.11%) 0.0001 -0.6061 0.0194 -0.0021 0.0008 -0.6921 0.0335 0.0064 -0.0001 0.3877 0.0231 -0.0094 0.0017 -0.0001 0.0000 0.0000 -0.0000 0.0196 0.0071 -0.0000 -0.0000 0.0000 -0.0000 0.0005 -0.0068 0.0253 -0.0046 ( 50.75%) -0.7124* C 2 s( 36.05%)p 1.77( 63.83%)d 0.00( 0.12%) -0.0001 -0.6003 0.0133 -0.0002 -0.0004 0.6722 0.0029 -0.0132 0.0030 -0.4293 0.0456 0.0022 0.0010 0.0002 0.0000 -0.0000 0.0000 0.0131 0.0107 -0.0000 0.0000 0.0000 0.0000 -0.0118 -0.0038 0.0264 -0.0042 256. (0.29405) BD*( 2) C 1 - C 2 ( 48.22%) 0.6944* C 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.9995 -0.0186 -0.0163 -0.0023 -0.0000 0.0000 -0.0051 -0.0058 0.0171 0.0027 -0.0000 0.0000 -0.0000 -0.0000 ( 51.78%) -0.7196* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.9995 -0.0200 -0.0173 -0.0021 0.0000 0.0000 0.0172 0.0059 -0.0007 -0.0033 -0.0000 0.0000 0.0000 0.0000 257. (0.02141) BD*( 1) C 1 - C 6 ( 52.00%) 0.7211* C 1 s( 33.51%)p 1.98( 66.35%)d 0.00( 0.13%) 0.0001 0.5788 -0.0085 -0.0028 0.0013 -0.7196 0.0304 0.0097 -0.0003 -0.3796 -0.0224 0.0106 -0.0035 -0.0001 0.0000 -0.0000 0.0000 0.0199 0.0082 0.0000 -0.0000 -0.0000 0.0000 0.0059 0.0064 -0.0277 0.0053 ( 48.00%) -0.6928* C 6 s( 40.30%)p 1.48( 59.65%)d 0.00( 0.04%) -0.0001 0.6348 -0.0019 -0.0059 -0.0014 0.6028 0.0232 -0.0083 -0.0028 0.4819 -0.0181 -0.0047 -0.0003 0.0000 -0.0000 -0.0000 -0.0000 0.0087 0.0106 -0.0000 0.0000 0.0000 -0.0000 0.0002 0.0037 -0.0150 0.0026 258. (0.01475) BD*( 1) C 1 - H 14 ( 39.19%) 0.6261* C 1 s( 29.59%)p 2.38( 70.37%)d 0.00( 0.04%) 0.0003 -0.5435 -0.0223 -0.0003 0.0003 0.0059 0.0106 -0.0006 0.0001 -0.8387 -0.0082 -0.0007 0.0035 0.0003 -0.0000 -0.0000 0.0000 -0.0028 0.0027 -0.0000 0.0000 0.0000 0.0000 0.0111 0.0121 0.0116 0.0011 ( 60.81%) -0.7798* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0010 -0.0011 -0.0000 0.0218 -0.0000 259. (0.01583) BD*( 1) C 2 - C 3 ( 49.85%) 0.7060* C 2 s( 35.62%)p 1.80( 64.27%)d 0.00( 0.11%) -0.0001 -0.5967 0.0112 0.0008 0.0001 -0.0218 0.0394 -0.0046 0.0015 0.8001 -0.0185 -0.0118 -0.0006 -0.0001 0.0000 -0.0000 0.0000 -0.0052 0.0015 -0.0000 0.0000 0.0000 0.0000 0.0162 0.0101 0.0260 -0.0044 ( 50.15%) -0.7082* C 3 s( 35.20%)p 1.84( 64.68%)d 0.00( 0.11%) -0.0000 -0.5932 0.0125 -0.0000 0.0001 -0.0064 0.0391 -0.0051 0.0013 -0.8029 0.0209 0.0118 0.0009 -0.0001 0.0000 -0.0000 0.0000 0.0061 -0.0011 -0.0000 0.0000 0.0000 -0.0000 0.0164 0.0104 0.0264 -0.0042 260. (0.01262) BD*( 1) C 2 - H 13 ( 39.55%) 0.6289* C 2 s( 28.21%)p 2.54( 71.75%)d 0.00( 0.05%) 0.0004 -0.5307 -0.0207 -0.0006 0.0002 -0.7381 -0.0128 -0.0018 0.0015 -0.4153 -0.0092 -0.0008 0.0005 -0.0001 0.0000 0.0000 0.0000 -0.0145 -0.0088 -0.0000 -0.0000 -0.0000 -0.0000 -0.0088 -0.0049 0.0076 0.0039 ( 60.45%) -0.7775* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0002 -0.0009 0.0176 0.0103 0.0000 261. (0.01295) BD*( 1) C 3 - C 4 ( 50.42%) 0.7100* C 3 s( 36.20%)p 1.76( 63.69%)d 0.00( 0.11%) 0.0001 0.6015 -0.0119 -0.0002 0.0004 -0.6648 -0.0038 0.0139 -0.0028 -0.4389 0.0453 0.0023 0.0006 -0.0002 -0.0000 0.0000 -0.0000 0.0126 0.0110 0.0000 -0.0000 0.0000 0.0000 0.0115 0.0037 -0.0259 0.0037 ( 49.58%) -0.7042* C 4 s( 36.41%)p 1.74( 63.47%)d 0.00( 0.12%) -0.0001 0.6031 -0.0202 0.0018 -0.0011 0.6905 -0.0351 -0.0060 -0.0004 0.3949 0.0245 -0.0099 0.0010 0.0001 -0.0000 -0.0000 0.0000 0.0204 0.0068 0.0000 0.0000 0.0000 0.0000 0.0004 0.0062 -0.0253 0.0051 262. (0.27094) BD*( 2) C 3 - C 4 ( 48.43%) 0.6959* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0000 -0.9994 -0.0229 -0.0176 -0.0028 -0.0000 -0.0000 0.0166 0.0056 -0.0007 0.0029 -0.0000 0.0000 0.0000 0.0000 ( 51.57%) -0.7181* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.9995 -0.0170 -0.0164 -0.0029 0.0000 0.0000 -0.0070 -0.0060 -0.0194 -0.0016 -0.0000 0.0000 0.0000 -0.0000 263. (0.01304) BD*( 1) C 3 - H 12 ( 39.48%) 0.6283* C 3 s( 28.47%)p 2.51( 71.48%)d 0.00( 0.04%) 0.0004 -0.5332 -0.0206 -0.0001 0.0003 -0.7452 -0.0127 -0.0015 0.0018 0.3992 0.0069 0.0009 -0.0008 -0.0001 0.0000 -0.0000 0.0000 0.0128 0.0091 -0.0000 -0.0000 0.0000 0.0000 -0.0093 -0.0054 0.0075 0.0041 ( 60.52%) -0.7779* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 -0.0010 0.0179 -0.0100 0.0000 264. (0.02129) BD*( 1) C 4 - C 5 ( 51.41%) 0.7170* C 4 s( 33.96%)p 1.94( 65.91%)d 0.00( 0.13%) 0.0001 0.5827 -0.0048 -0.0020 0.0022 -0.7211 0.0281 0.0098 0.0002 0.3708 0.0247 -0.0111 0.0029 -0.0002 0.0000 -0.0000 0.0000 -0.0215 -0.0064 0.0000 -0.0000 -0.0000 -0.0000 0.0059 0.0066 -0.0269 0.0052 ( 48.59%) -0.6970* C 5 s( 39.05%)p 1.56( 60.90%)d 0.00( 0.04%) -0.0001 0.6249 -0.0034 -0.0011 -0.0016 0.6335 0.0216 -0.0096 -0.0029 -0.4544 0.0241 0.0002 0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0083 -0.0116 0.0000 0.0000 -0.0000 -0.0000 0.0038 0.0051 -0.0138 -0.0001 265. (0.01397) BD*( 1) C 4 - H 11 ( 38.80%) 0.6229* C 4 s( 29.50%)p 2.39( 70.46%)d 0.00( 0.04%) -0.0003 0.5428 0.0208 0.0004 -0.0006 0.0065 -0.0053 0.0006 0.0006 -0.8393 -0.0110 -0.0019 0.0030 -0.0003 -0.0000 -0.0000 -0.0000 -0.0031 0.0026 -0.0000 -0.0000 0.0000 0.0000 -0.0123 -0.0117 -0.0097 -0.0022 ( 61.20%) -0.7823* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0015 0.0010 0.0011 0.0215 0.0000 266. (0.03825) BD*( 1) C 5 - C 6 ( 51.20%) 0.7155* C 5 s( 31.88%)p 2.13( 68.03%)d 0.00( 0.09%) 0.0002 0.5645 0.0123 -0.0016 0.0009 0.0340 -0.0029 -0.0039 0.0015 0.8240 0.0041 -0.0114 0.0010 0.0001 0.0000 -0.0000 0.0000 -0.0048 0.0018 0.0000 -0.0000 0.0000 -0.0000 -0.0173 -0.0129 -0.0205 0.0008 ( 48.80%) -0.6986* C 6 s( 32.45%)p 2.08( 67.48%)d 0.00( 0.07%) -0.0000 0.5696 0.0107 0.0002 0.0006 0.0546 0.0015 -0.0039 0.0019 -0.8195 -0.0101 0.0104 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0020 0.0007 -0.0000 0.0000 0.0000 0.0000 -0.0165 -0.0100 -0.0182 0.0019 267. (0.47233) BD*( 2) C 5 - C 6 ( 48.74%) 0.6981* C 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 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 -0.9996 -0.0145 -0.0153 -0.0072 0.0000 -0.0000 0.0020 -0.0013 -0.0181 -0.0016 -0.0000 0.0000 -0.0000 -0.0000 ( 51.26%) -0.7160* C 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -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 -0.9996 -0.0130 -0.0169 -0.0077 -0.0000 0.0000 0.0036 -0.0035 0.0174 0.0015 -0.0000 0.0000 0.0000 -0.0000 268. (0.03202) BD*( 1) C 5 - N 9 ( 57.45%) 0.7579* C 5 s( 28.76%)p 2.47( 71.15%)d 0.00( 0.09%) -0.0001 0.5360 -0.0146 0.0036 0.0008 -0.7721 0.0155 0.0080 0.0055 -0.3355 0.0495 -0.0026 0.0008 0.0001 -0.0000 -0.0000 0.0000 0.0002 0.0138 -0.0000 -0.0000 -0.0000 -0.0000 0.0107 0.0123 -0.0216 -0.0008 ( 42.55%) -0.6523* N 9 s( 33.69%)p 1.96( 65.94%)d 0.01( 0.38%) -0.0000 0.5803 -0.0045 -0.0093 -0.0003 0.7882 -0.0128 -0.0133 -0.0028 0.1922 0.0295 -0.0025 -0.0008 -0.0003 0.0000 0.0000 0.0000 0.0444 0.0028 -0.0000 -0.0000 -0.0000 -0.0000 0.0211 0.0049 -0.0361 0.0017 269. (0.03683) BD*( 1) C 6 - N 7 ( 61.01%) 0.7811* C 6 s( 26.98%)p 2.70( 72.93%)d 0.00( 0.09%) -0.0002 0.5191 -0.0182 0.0068 0.0013 -0.7951 0.0224 0.0078 0.0044 0.3080 -0.0398 -0.0005 0.0004 0.0000 0.0000 -0.0000 0.0000 -0.0046 -0.0110 -0.0000 0.0000 0.0000 -0.0000 0.0133 0.0148 -0.0183 -0.0042 ( 38.99%) -0.6244* N 7 s( 39.01%)p 1.56( 60.86%)d 0.00( 0.13%) -0.0000 0.6245 0.0046 -0.0038 0.0000 0.7757 -0.0060 -0.0131 -0.0001 -0.0765 -0.0274 0.0068 -0.0011 -0.0001 -0.0000 0.0000 -0.0000 -0.0144 0.0009 0.0000 -0.0000 0.0000 -0.0000 0.0227 0.0030 -0.0238 0.0034 270. (0.04631) BD*( 1) N 7 - N 8 ( 44.90%) 0.6701* N 7 s( 29.50%)p 2.38( 70.36%)d 0.00( 0.14%) 0.0001 -0.5426 0.0239 -0.0004 0.0000 0.5023 -0.0665 0.0066 -0.0001 0.6683 -0.0075 -0.0103 0.0006 -0.0002 0.0000 -0.0000 0.0000 -0.0162 -0.0074 0.0000 -0.0000 0.0000 -0.0000 0.0141 0.0012 0.0297 -0.0058 ( 55.10%) -0.7423* N 8 s( 22.58%)p 3.41( 76.94%)d 0.02( 0.48%) -0.0000 -0.4742 0.0310 -0.0037 0.0000 -0.4738 -0.0212 0.0091 0.0016 -0.7351 0.0629 0.0076 0.0020 0.0002 -0.0000 -0.0000 -0.0000 -0.0506 -0.0073 0.0000 -0.0000 0.0000 0.0000 -0.0046 0.0045 0.0464 -0.0041 271. (0.01842) BD*( 1) N 7 - H 10 ( 28.82%) 0.5369* N 7 s( 31.24%)p 2.20( 68.68%)d 0.00( 0.08%) 0.0002 -0.5588 -0.0114 -0.0050 0.0000 0.3773 -0.0033 -0.0009 -0.0017 -0.7378 -0.0054 0.0033 0.0028 -0.0008 -0.0000 -0.0000 0.0000 0.0181 0.0030 0.0000 -0.0000 -0.0000 0.0000 0.0149 0.0016 0.0160 -0.0019 ( 71.18%) -0.8437* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0038 -0.0008 -0.0108 0.0194 0.0000 272. (0.00837) BD*( 1) N 8 - N 9 ( 49.35%) 0.7025* N 8 s( 31.50%)p 2.16( 68.01%)d 0.02( 0.50%) -0.0001 -0.5602 0.0344 0.0037 0.0002 -0.4800 -0.0191 0.0109 0.0005 0.6670 -0.0650 -0.0049 0.0002 0.0002 0.0000 -0.0000 0.0000 0.0479 0.0077 0.0000 -0.0000 -0.0000 -0.0000 -0.0117 0.0030 0.0492 -0.0060 ( 50.65%) -0.7117* N 9 s( 28.08%)p 2.54( 71.46%)d 0.02( 0.45%) -0.0000 -0.5282 0.0419 -0.0051 0.0003 0.5436 -0.0826 0.0017 -0.0007 -0.6420 0.0126 0.0066 -0.0007 -0.0001 0.0000 -0.0000 0.0000 0.0277 0.0127 0.0000 -0.0000 0.0000 -0.0000 0.0361 0.0022 0.0480 -0.0024 273. (0.40219) BD*( 2) N 8 - N 9 ( 50.94%) 0.7137* N 8 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) -0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9980 0.0027 0.0074 0.0006 -0.0000 -0.0000 0.0617 -0.0020 -0.0129 -0.0060 0.0000 -0.0000 -0.0000 0.0000 ( 49.06%) -0.7005* N 9 s( 0.00%)p 1.00( 99.54%)d 0.00( 0.46%) -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0003 0.0000 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 0.9976 -0.0040 0.0105 -0.0011 0.0000 -0.0000 0.0068 -0.0057 0.0676 0.0007 -0.0000 -0.0000 -0.0000 0.0000 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 90.0 328.6 -- -- -- 90.0 150.2 1.6 2. BD ( 2) C 1 - C 2 90.0 328.6 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - C 6 90.0 212.3 90.0 210.2 2.1 90.0 36.7 4.4 4. BD ( 1) C 1 - H 14 90.0 90.0 90.0 91.1 1.0 -- -- -- 5. BD ( 1) C 2 - C 3 90.0 270.6 90.0 268.9 1.7 90.0 92.1 1.5 7. BD ( 1) C 3 - C 4 90.0 212.0 90.0 210.7 1.3 -- -- -- 8. BD ( 2) C 3 - C 4 90.0 212.0 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - C 5 90.0 149.4 90.0 150.4 1.1 90.0 326.2 3.1 12. BD ( 1) C 5 - C 6 90.0 90.1 90.0 88.0 2.1 90.0 273.8 3.7 13. BD ( 2) C 5 - C 6 90.0 90.1 180.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 5 - N 9 90.0 198.7 90.0 201.2 2.5 90.0 16.0 2.6 15. BD ( 1) C 6 - N 7 90.0 166.9 90.0 160.6 6.4 90.0 352.6 5.7 16. BD ( 1) N 7 - N 8 90.0 236.2 -- -- -- 90.0 53.8 2.3 18. BD ( 1) N 8 - N 9 90.0 307.3 90.0 309.2 1.9 -- -- -- 19. BD ( 2) N 8 - N 9 90.0 307.3 0.0 0.0 90.0 0.0 0.0 90.0 29. LP ( 1) N 7 -- -- 180.0 0.0 -- -- -- -- 30. LP ( 1) N 8 -- -- 90.0 176.5 -- -- -- -- 31. LP ( 1) N 9 -- -- 90.0 249.9 -- -- -- -- 256. BD*( 2) C 1 - C 2 90.0 328.6 0.0 0.0 90.0 0.0 0.0 90.0 262. BD*( 2) C 3 - C 4 90.0 212.0 0.0 0.0 90.0 0.0 0.0 90.0 267. BD*( 2) C 5 - C 6 90.0 90.1 180.0 0.0 90.0 0.0 0.0 90.0 273. BD*( 2) N 8 - N 9 90.0 307.3 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 76. RY*( 1) C 3 1.33 1.99 0.046 1. BD ( 1) C 1 - C 2 / 77. RY*( 2) C 3 1.28 2.02 0.046 1. BD ( 1) C 1 - C 2 /142. RY*( 1) C 6 2.32 2.22 0.064 1. BD ( 1) C 1 - C 2 /257. BD*( 1) C 1 - C 6 3.21 1.26 0.057 1. BD ( 1) C 1 - C 2 /258. BD*( 1) C 1 - H 14 1.34 1.13 0.035 1. BD ( 1) C 1 - C 2 /259. BD*( 1) C 2 - C 3 2.46 1.25 0.050 1. BD ( 1) C 1 - C 2 /260. BD*( 1) C 2 - H 13 0.92 1.14 0.029 1. BD ( 1) C 1 - C 2 /263. BD*( 1) C 3 - H 12 1.93 1.15 0.042 1. BD ( 1) C 1 - C 2 /269. BD*( 1) C 6 - N 7 6.60 1.16 0.078 2. BD ( 2) C 1 - C 2 / 78. RY*( 3) C 3 1.53 0.82 0.034 2. BD ( 2) C 1 - C 2 /148. RY*( 7) C 6 0.64 2.33 0.037 2. BD ( 2) C 1 - C 2 /262. BD*( 2) C 3 - C 4 16.25 0.30 0.062 2. BD ( 2) C 1 - C 2 /267. BD*( 2) C 5 - C 6 19.78 0.28 0.070 3. BD ( 1) C 1 - C 6 / 54. RY*( 1) C 2 1.61 1.98 0.051 3. BD ( 1) C 1 - C 6 / 55. RY*( 2) C 2 1.25 1.98 0.045 3. BD ( 1) C 1 - C 6 /120. RY*( 1) C 5 0.74 1.97 0.034 3. BD ( 1) C 1 - C 6 /122. RY*( 3) C 5 0.60 2.33 0.034 3. BD ( 1) C 1 - C 6 /164. RY*( 1) N 7 0.78 2.07 0.036 3. BD ( 1) C 1 - C 6 /166. RY*( 3) N 7 0.84 1.98 0.037 3. BD ( 1) C 1 - C 6 /255. BD*( 1) C 1 - C 2 2.65 1.30 0.052 3. BD ( 1) C 1 - C 6 /258. BD*( 1) C 1 - H 14 0.97 1.13 0.030 3. BD ( 1) C 1 - C 6 /260. BD*( 1) C 2 - H 13 2.40 1.15 0.047 3. BD ( 1) C 1 - C 6 /266. BD*( 1) C 5 - C 6 4.87 1.26 0.070 3. BD ( 1) C 1 - C 6 /268. BD*( 1) C 5 - N 9 1.15 1.18 0.033 3. BD ( 1) C 1 - C 6 /269. BD*( 1) C 6 - N 7 2.99 1.17 0.053 3. BD ( 1) C 1 - C 6 /270. BD*( 1) N 7 - N 8 1.34 1.07 0.034 4. BD ( 1) C 1 - H 14 / 54. RY*( 1) C 2 1.39 1.79 0.045 4. BD ( 1) C 1 - H 14 / 57. RY*( 4) C 2 0.53 2.02 0.029 4. BD ( 1) C 1 - H 14 /143. RY*( 2) C 6 1.62 2.12 0.053 4. BD ( 1) C 1 - H 14 /255. BD*( 1) C 1 - C 2 1.10 1.11 0.031 4. BD ( 1) C 1 - H 14 /257. BD*( 1) C 1 - C 6 0.56 1.08 0.022 4. BD ( 1) C 1 - H 14 /259. BD*( 1) C 2 - C 3 3.82 1.08 0.057 4. BD ( 1) C 1 - H 14 /266. BD*( 1) C 5 - C 6 3.63 1.07 0.056 5. BD ( 1) C 2 - C 3 / 32. RY*( 1) C 1 1.01 2.11 0.041 5. BD ( 1) C 2 - C 3 / 33. RY*( 2) C 1 1.62 1.98 0.051 5. BD ( 1) C 2 - C 3 / 98. RY*( 1) C 4 0.84 2.07 0.037 5. BD ( 1) C 2 - C 3 / 99. RY*( 2) C 4 2.08 1.75 0.054 5. BD ( 1) C 2 - C 3 /255. BD*( 1) C 1 - C 2 2.59 1.27 0.051 5. BD ( 1) C 2 - C 3 /258. BD*( 1) C 1 - H 14 2.65 1.11 0.048 5. BD ( 1) C 2 - C 3 /260. BD*( 1) C 2 - H 13 0.82 1.12 0.027 5. BD ( 1) C 2 - C 3 /261. BD*( 1) C 3 - C 4 2.62 1.28 0.052 5. BD ( 1) C 2 - C 3 /263. BD*( 1) C 3 - H 12 0.83 1.13 0.027 5. BD ( 1) C 2 - C 3 /265. BD*( 1) C 4 - H 11 2.63 1.12 0.049 6. BD ( 1) C 2 - H 13 / 32. RY*( 1) C 1 1.69 1.94 0.051 6. BD ( 1) C 2 - H 13 / 76. RY*( 1) C 3 1.44 1.80 0.046 6. BD ( 1) C 2 - H 13 /250. RY*( 1) H 14 0.60 1.66 0.028 6. BD ( 1) C 2 - H 13 /255. BD*( 1) C 1 - C 2 0.58 1.10 0.023 6. BD ( 1) C 2 - H 13 /257. BD*( 1) C 1 - C 6 3.83 1.06 0.057 6. BD ( 1) C 2 - H 13 /261. BD*( 1) C 3 - C 4 3.80 1.11 0.058 6. BD ( 1) C 2 - H 13 /263. BD*( 1) C 3 - H 12 0.51 0.96 0.020 7. BD ( 1) C 3 - C 4 / 54. RY*( 1) C 2 1.24 1.97 0.044 7. BD ( 1) C 3 - C 4 / 55. RY*( 2) C 2 1.32 1.97 0.046 7. BD ( 1) C 3 - C 4 /121. RY*( 2) C 5 2.46 2.15 0.065 7. BD ( 1) C 3 - C 4 /259. BD*( 1) C 2 - C 3 2.51 1.25 0.050 7. BD ( 1) C 3 - C 4 /260. BD*( 1) C 2 - H 13 2.01 1.14 0.043 7. BD ( 1) C 3 - C 4 /263. BD*( 1) C 3 - H 12 1.01 1.14 0.030 7. BD ( 1) C 3 - C 4 /264. BD*( 1) C 4 - C 5 2.87 1.26 0.054 7. BD ( 1) C 3 - C 4 /265. BD*( 1) C 4 - H 11 1.24 1.14 0.034 7. BD ( 1) C 3 - C 4 /268. BD*( 1) C 5 - N 9 5.45 1.17 0.072 8. BD ( 2) C 3 - C 4 / 56. RY*( 3) C 2 1.55 0.79 0.034 8. BD ( 2) C 3 - C 4 /256. BD*( 2) C 1 - C 2 20.17 0.28 0.068 8. BD ( 2) C 3 - C 4 /267. BD*( 2) C 5 - C 6 17.47 0.28 0.065 9. BD ( 1) C 3 - H 12 / 54. RY*( 1) C 2 1.40 1.77 0.045 9. BD ( 1) C 3 - H 12 / 98. RY*( 1) C 4 1.73 1.90 0.051 9. BD ( 1) C 3 - H 12 /235. RY*( 1) H 11 0.58 1.74 0.029 9. BD ( 1) C 3 - H 12 /255. BD*( 1) C 1 - C 2 3.91 1.09 0.058 9. BD ( 1) C 3 - H 12 /261. BD*( 1) C 3 - C 4 0.68 1.10 0.024 9. BD ( 1) C 3 - H 12 /264. BD*( 1) C 4 - C 5 3.65 1.07 0.056 10. BD ( 1) C 4 - C 5 / 76. RY*( 1) C 3 1.39 1.98 0.047 10. BD ( 1) C 4 - C 5 / 77. RY*( 2) C 3 1.31 2.01 0.046 10. BD ( 1) C 4 - C 5 /143. RY*( 2) C 6 1.25 2.29 0.048 10. BD ( 1) C 4 - C 5 /208. RY*( 1) N 9 0.64 1.62 0.029 10. BD ( 1) C 4 - C 5 /261. BD*( 1) C 3 - C 4 2.63 1.29 0.052 10. BD ( 1) C 4 - C 5 /263. BD*( 1) C 3 - H 12 2.54 1.14 0.048 10. BD ( 1) C 4 - C 5 /265. BD*( 1) C 4 - H 11 0.95 1.14 0.029 10. BD ( 1) C 4 - C 5 /266. BD*( 1) C 5 - C 6 3.67 1.24 0.061 10. BD ( 1) C 4 - C 5 /268. BD*( 1) C 5 - N 9 2.75 1.17 0.051 10. BD ( 1) C 4 - C 5 /269. BD*( 1) C 6 - N 7 1.10 1.15 0.032 10. BD ( 1) C 4 - C 5 /272. BD*( 1) N 8 - N 9 1.09 1.20 0.032 11. BD ( 1) C 4 - H 11 / 76. RY*( 1) C 3 1.44 1.80 0.046 11. BD ( 1) C 4 - H 11 /120. RY*( 1) C 5 0.72 1.78 0.032 11. BD ( 1) C 4 - H 11 /122. RY*( 3) C 5 0.87 2.13 0.039 11. BD ( 1) C 4 - H 11 /259. BD*( 1) C 2 - C 3 3.97 1.06 0.058 11. BD ( 1) C 4 - H 11 /261. BD*( 1) C 3 - C 4 0.93 1.11 0.029 11. BD ( 1) C 4 - H 11 /263. BD*( 1) C 3 - H 12 0.51 0.96 0.020 11. BD ( 1) C 4 - H 11 /264. BD*( 1) C 4 - C 5 0.63 1.08 0.023 11. BD ( 1) C 4 - H 11 /266. BD*( 1) C 5 - C 6 3.96 1.06 0.058 12. BD ( 1) C 5 - C 6 / 32. RY*( 1) C 1 1.19 2.10 0.045 12. BD ( 1) C 5 - C 6 / 33. RY*( 2) C 1 1.28 1.97 0.045 12. BD ( 1) C 5 - C 6 / 42. RY*( 11) C 1 0.53 2.22 0.031 12. BD ( 1) C 5 - C 6 / 98. RY*( 1) C 4 1.38 2.07 0.048 12. BD ( 1) C 5 - C 6 / 99. RY*( 2) C 4 0.80 1.75 0.034 12. BD ( 1) C 5 - C 6 /167. RY*( 4) N 7 0.93 2.52 0.044 12. BD ( 1) C 5 - C 6 /208. RY*( 1) N 9 0.64 1.60 0.029 12. BD ( 1) C 5 - C 6 /210. RY*( 3) N 9 0.88 2.29 0.041 12. BD ( 1) C 5 - C 6 /257. BD*( 1) C 1 - C 6 4.53 1.23 0.067 12. BD ( 1) C 5 - C 6 /258. BD*( 1) C 1 - H 14 2.52 1.10 0.047 12. BD ( 1) C 5 - C 6 /264. BD*( 1) C 4 - C 5 3.70 1.24 0.061 12. BD ( 1) C 5 - C 6 /265. BD*( 1) C 4 - H 11 2.29 1.12 0.045 12. BD ( 1) C 5 - C 6 /268. BD*( 1) C 5 - N 9 0.55 1.15 0.022 12. BD ( 1) C 5 - C 6 /269. BD*( 1) C 6 - N 7 1.00 1.13 0.030 12. BD ( 1) C 5 - C 6 /270. BD*( 1) N 7 - N 8 0.58 1.03 0.022 12. BD ( 1) C 5 - C 6 /271. BD*( 1) N 7 - H 10 5.61 1.06 0.069 13. BD ( 2) C 5 - C 6 / 35. RY*( 4) C 1 0.79 0.74 0.024 13. BD ( 2) C 5 - C 6 /101. RY*( 4) C 4 1.19 0.71 0.029 13. BD ( 2) C 5 - C 6 /165. RY*( 2) N 7 1.67 0.83 0.037 13. BD ( 2) C 5 - C 6 /256. BD*( 2) C 1 - C 2 16.28 0.28 0.063 13. BD ( 2) C 5 - C 6 /262. BD*( 2) C 3 - C 4 17.71 0.29 0.067 13. BD ( 2) C 5 - C 6 /273. BD*( 2) N 8 - N 9 26.98 0.22 0.069 14. BD ( 1) C 5 - N 9 / 98. RY*( 1) C 4 0.60 2.17 0.032 14. BD ( 1) C 5 - N 9 /143. RY*( 2) C 6 0.63 2.38 0.035 14. BD ( 1) C 5 - N 9 /187. RY*( 2) N 8 2.25 1.66 0.055 14. BD ( 1) C 5 - N 9 /257. BD*( 1) C 1 - C 6 3.04 1.33 0.057 14. BD ( 1) C 5 - N 9 /261. BD*( 1) C 3 - C 4 0.88 1.38 0.031 14. BD ( 1) C 5 - N 9 /264. BD*( 1) C 4 - C 5 2.58 1.35 0.053 14. BD ( 1) C 5 - N 9 /266. BD*( 1) C 5 - C 6 1.20 1.33 0.036 14. BD ( 1) C 5 - N 9 /269. BD*( 1) C 6 - N 7 0.88 1.24 0.030 14. BD ( 1) C 5 - N 9 /270. BD*( 1) N 7 - N 8 0.69 1.14 0.025 15. BD ( 1) C 6 - N 7 /120. RY*( 1) C 5 0.63 2.10 0.033 15. BD ( 1) C 6 - N 7 /186. RY*( 1) N 8 1.08 1.78 0.039 15. BD ( 1) C 6 - N 7 /189. RY*( 4) N 8 0.60 2.20 0.032 15. BD ( 1) C 6 - N 7 /255. BD*( 1) C 1 - C 2 0.69 1.43 0.028 15. BD ( 1) C 6 - N 7 /257. BD*( 1) C 1 - C 6 2.50 1.39 0.053 15. BD ( 1) C 6 - N 7 /264. BD*( 1) C 4 - C 5 3.16 1.40 0.060 15. BD ( 1) C 6 - N 7 /266. BD*( 1) C 5 - C 6 1.30 1.39 0.038 15. BD ( 1) C 6 - N 7 /268. BD*( 1) C 5 - N 9 0.59 1.31 0.025 15. BD ( 1) C 6 - N 7 /271. BD*( 1) N 7 - H 10 0.75 1.23 0.027 16. BD ( 1) N 7 - N 8 /142. RY*( 1) C 6 1.95 2.37 0.061 16. BD ( 1) N 7 - N 8 /209. RY*( 2) N 9 1.46 1.66 0.044 16. BD ( 1) N 7 - N 8 /210. RY*( 3) N 9 0.52 2.47 0.032 16. BD ( 1) N 7 - N 8 /257. BD*( 1) C 1 - C 6 4.00 1.40 0.067 16. BD ( 1) N 7 - N 8 /264. BD*( 1) C 4 - C 5 0.63 1.41 0.027 16. BD ( 1) N 7 - N 8 /269. BD*( 1) C 6 - N 7 0.97 1.31 0.032 17. BD ( 1) N 7 - H 10 /142. RY*( 1) C 6 0.91 2.23 0.040 17. BD ( 1) N 7 - H 10 /143. RY*( 2) C 6 0.52 2.30 0.031 17. BD ( 1) N 7 - H 10 /266. BD*( 1) C 5 - C 6 1.29 1.26 0.036 17. BD ( 1) N 7 - H 10 /272. BD*( 1) N 8 - N 9 2.10 1.22 0.045 18. BD ( 1) N 8 - N 9 /120. RY*( 1) C 5 0.67 2.18 0.034 18. BD ( 1) N 8 - N 9 /121. RY*( 2) C 5 3.16 2.36 0.077 18. BD ( 1) N 8 - N 9 /164. RY*( 1) N 7 0.51 2.27 0.030 18. BD ( 1) N 8 - N 9 /166. RY*( 3) N 7 1.10 2.18 0.044 18. BD ( 1) N 8 - N 9 /264. BD*( 1) C 4 - C 5 4.03 1.48 0.069 18. BD ( 1) N 8 - N 9 /271. BD*( 1) N 7 - H 10 1.95 1.30 0.045 19. BD ( 2) N 8 - N 9 /165. RY*( 2) N 7 1.00 0.93 0.028 19. BD ( 2) N 8 - N 9 /168. RY*( 5) N 7 0.52 2.13 0.030 19. BD ( 2) N 8 - N 9 /267. BD*( 2) C 5 - C 6 13.96 0.37 0.071 19. BD ( 2) N 8 - N 9 /273. BD*( 2) N 8 - N 9 0.61 0.32 0.013 20. CR ( 1) C 1 / 55. RY*( 2) C 2 1.68 11.31 0.123 20. CR ( 1) C 1 /142. RY*( 1) C 6 0.64 11.55 0.077 20. CR ( 1) C 1 /143. RY*( 2) C 6 1.08 11.63 0.100 20. CR ( 1) C 1 /259. BD*( 1) C 2 - C 3 0.78 10.59 0.082 20. CR ( 1) C 1 /266. BD*( 1) C 5 - C 6 0.69 10.58 0.077 20. CR ( 1) C 1 /269. BD*( 1) C 6 - N 7 1.41 10.49 0.109 21. CR ( 1) C 2 / 33. RY*( 2) C 1 1.16 11.33 0.102 21. CR ( 1) C 2 / 77. RY*( 2) C 3 1.40 11.35 0.113 21. CR ( 1) C 2 /257. BD*( 1) C 1 - C 6 0.65 10.59 0.075 21. CR ( 1) C 2 /261. BD*( 1) C 3 - C 4 0.71 10.63 0.078 22. CR ( 1) C 3 / 55. RY*( 2) C 2 1.37 11.30 0.111 22. CR ( 1) C 3 / 99. RY*( 2) C 4 1.17 11.10 0.102 22. CR ( 1) C 3 /255. BD*( 1) C 1 - C 2 0.74 10.61 0.079 22. CR ( 1) C 3 /264. BD*( 1) C 4 - C 5 0.63 10.59 0.073 23. CR ( 1) C 4 / 77. RY*( 2) C 3 1.55 11.34 0.118 23. CR ( 1) C 4 /120. RY*( 1) C 5 0.69 11.29 0.079 23. CR ( 1) C 4 /122. RY*( 3) C 5 0.85 11.65 0.089 23. CR ( 1) C 4 /259. BD*( 1) C 2 - C 3 0.78 10.58 0.081 23. CR ( 1) C 4 /266. BD*( 1) C 5 - C 6 0.71 10.58 0.078 23. CR ( 1) C 4 /268. BD*( 1) C 5 - N 9 1.21 10.50 0.102 24. CR ( 1) C 5 / 99. RY*( 2) C 4 1.37 11.12 0.110 24. CR ( 1) C 5 /142. RY*( 1) C 6 1.78 11.57 0.128 24. CR ( 1) C 5 /257. BD*( 1) C 1 - C 6 1.02 10.60 0.093 24. CR ( 1) C 5 /261. BD*( 1) C 3 - C 4 0.52 10.65 0.067 24. CR ( 1) C 5 /266. BD*( 1) C 5 - C 6 0.72 10.60 0.079 25. CR ( 1) C 6 / 33. RY*( 2) C 1 1.35 11.37 0.111 25. CR ( 1) C 6 /121. RY*( 2) C 5 2.29 11.52 0.145 25. CR ( 1) C 6 /264. BD*( 1) C 4 - C 5 0.86 10.63 0.086 25. CR ( 1) C 6 /266. BD*( 1) C 5 - C 6 1.04 10.62 0.095 25. CR ( 1) C 6 /271. BD*( 1) N 7 - H 10 0.72 10.46 0.078 26. CR ( 1) N 7 /143. RY*( 2) C 6 1.93 15.82 0.156 26. CR ( 1) N 7 /187. RY*( 2) N 8 1.20 15.11 0.120 26. CR ( 1) N 7 /257. BD*( 1) C 1 - C 6 1.02 14.78 0.110 27. CR ( 1) N 8 /164. RY*( 1) N 7 0.51 15.57 0.080 27. CR ( 1) N 8 /208. RY*( 1) N 9 0.98 15.14 0.109 27. CR ( 1) N 8 /209. RY*( 2) N 9 0.64 15.02 0.088 27. CR ( 1) N 8 /268. BD*( 1) C 5 - N 9 0.83 14.69 0.099 27. CR ( 1) N 8 /269. BD*( 1) C 6 - N 7 0.74 14.67 0.094 28. CR ( 1) N 9 /120. RY*( 1) C 5 2.09 15.41 0.161 28. CR ( 1) N 9 /186. RY*( 1) N 8 1.09 15.09 0.115 28. CR ( 1) N 9 /264. BD*( 1) C 4 - C 5 0.91 14.72 0.104 29. LP ( 1) N 7 /145. RY*( 4) C 6 1.56 2.64 0.064 29. LP ( 1) N 7 /165. RY*( 2) N 7 0.62 0.86 0.023 29. LP ( 1) N 7 /188. RY*( 3) N 8 1.03 0.98 0.032 29. LP ( 1) N 7 /190. RY*( 5) N 8 0.90 2.47 0.047 29. LP ( 1) N 7 /230. RY*( 1) H 10 1.00 2.22 0.047 29. LP ( 1) N 7 /267. BD*( 2) C 5 - C 6 36.65 0.30 0.095 29. LP ( 1) N 7 /273. BD*( 2) N 8 - N 9 43.73 0.25 0.093 30. LP ( 1) N 8 /164. RY*( 1) N 7 1.48 1.79 0.047 30. LP ( 1) N 8 /208. RY*( 1) N 9 2.87 1.37 0.056 30. LP ( 1) N 8 /268. BD*( 1) C 5 - N 9 6.60 0.91 0.069 30. LP ( 1) N 8 /269. BD*( 1) C 6 - N 7 6.74 0.89 0.069 30. LP ( 1) N 8 /271. BD*( 1) N 7 - H 10 0.94 0.82 0.025 31. LP ( 1) N 9 /120. RY*( 1) C 5 3.47 1.65 0.069 31. LP ( 1) N 9 /186. RY*( 1) N 8 2.48 1.32 0.052 31. LP ( 1) N 9 /266. BD*( 1) C 5 - C 6 5.58 0.93 0.065 31. LP ( 1) N 9 /270. BD*( 1) N 7 - N 8 9.98 0.74 0.077 256. BD*( 2) C 1 - C 2 / 35. RY*( 4) C 1 2.49 0.46 0.079 256. BD*( 2) C 1 - C 2 / 56. RY*( 3) C 2 1.16 0.51 0.057 262. BD*( 2) C 3 - C 4 / 78. RY*( 3) C 3 1.01 0.52 0.056 262. BD*( 2) C 3 - C 4 /101. RY*( 4) C 4 2.21 0.42 0.074 262. BD*( 2) C 3 - C 4 /117. RY*( 20) C 4 0.56 0.48 0.040 267. BD*( 2) C 5 - C 6 /101. RY*( 4) C 4 0.61 0.43 0.030 267. BD*( 2) C 5 - C 6 /126. RY*( 7) C 5 0.94 1.65 0.072 267. BD*( 2) C 5 - C 6 /149. RY*( 8) C 6 1.92 0.81 0.072 267. BD*( 2) C 5 - C 6 /165. RY*( 2) N 7 0.80 0.56 0.039 267. BD*( 2) C 5 - C 6 /262. BD*( 2) C 3 - C 4 210.55 0.01 0.081 273. BD*( 2) N 8 - N 9 /188. RY*( 3) N 8 1.94 0.74 0.075 273. BD*( 2) N 8 - N 9 /211. RY*( 4) N 9 2.39 0.77 0.085 273. BD*( 2) N 8 - N 9 /267. BD*( 2) C 5 - C 6 41.56 0.06 0.065 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H5N3) 1. BD ( 1) C 1 - C 2 1.97594 -0.72124 269(v),257(g),259(g),142(v) 263(v),258(g),76(v),77(v) 260(g) 2. BD ( 2) C 1 - C 2 1.74188 -0.27379 267(v),262(v),78(v),148(v) 3. BD ( 1) C 1 - C 6 1.97418 -0.72790 266(g),269(g),255(g),260(v) 54(v),270(v),55(v),268(v) 258(g),166(v),164(v),120(v) 122(v) 4. BD ( 1) C 1 - H 14 1.97960 -0.54336 259(v),266(v),143(v),54(v) 255(g),257(g),57(v) 5. BD ( 1) C 2 - C 3 1.97894 -0.70084 258(v),265(v),261(g),255(g) 99(v),33(v),32(v),98(v) 263(g),260(g) 6. BD ( 1) C 2 - H 13 1.97849 -0.52880 257(v),261(v),32(v),76(v) 250(r),255(g),263(v) 7. BD ( 1) C 3 - C 4 1.97739 -0.71707 268(v),264(g),259(g),121(v) 260(v),55(v),54(v),265(g) 263(g) 8. BD ( 2) C 3 - C 4 1.72827 -0.26746 256(v),267(v),56(v) 9. BD ( 1) C 3 - H 12 1.97895 -0.52492 255(v),264(v),98(v),54(v) 261(g),235(r) 10. BD ( 1) C 4 - C 5 1.97616 -0.71334 266(g),268(g),261(g),263(v) 76(v),77(v),143(v),269(v) 272(v),265(g),208(v) 11. BD ( 1) C 4 - H 11 1.97813 -0.53012 266(v),259(v),76(v),261(g) 122(v),120(v),264(g),263(v) 12. BD ( 1) C 5 - C 6 1.96167 -0.69292 271(v),257(g),264(g),258(v) 265(v),98(v),33(v),32(v) 269(g),167(v),210(v),99(v) 208(v),270(v),268(g),42(v) 13. BD ( 2) C 5 - C 6 1.58248 -0.27022 273(v),262(v),256(v),165(v) 101(v),35(v) 14. BD ( 1) C 5 - N 9 1.98434 -0.79981 257(v),264(g),187(v),266(g) 269(v),261(v),270(v),143(v) 98(v) 15. BD ( 1) C 6 - N 7 1.98836 -0.85849 264(v),257(g),266(g),186(v) 271(g),255(v),120(v),268(v) 189(v) 16. BD ( 1) N 7 - N 8 1.99058 -0.86914 257(v),142(v),209(v),269(g) 264(r),210(v) 17. BD ( 1) N 7 - H 10 1.98962 -0.72570 272(v),266(v),142(v),143(v) 18. BD ( 1) N 8 - N 9 1.98667 -0.93041 264(v),121(v),271(v),166(v) 120(v),164(v) 19. BD ( 2) N 8 - N 9 1.90628 -0.36314 267(v),165(v),273(g),168(v) 20. CR ( 1) C 1 1.99906 -10.05284 55(v),269(v),143(v),259(v) 266(v),142(v) 21. CR ( 1) C 2 1.99919 -10.05062 77(v),33(v),261(v),257(v) 22. CR ( 1) C 3 1.99918 -10.04438 55(v),99(v),255(v),264(v) 23. CR ( 1) C 4 1.99905 -10.04454 77(v),268(v),122(v),259(v) 266(v),120(v) 24. CR ( 1) C 5 1.99892 -10.06916 142(v),99(v),257(v),266(g) 261(v) 25. CR ( 1) C 6 1.99894 -10.08860 121(v),33(v),266(g),264(v) 271(v) 26. CR ( 1) N 7 1.99930 -14.24070 143(v),187(v),257(v) 27. CR ( 1) N 8 1.99961 -14.23036 208(v),268(v),269(v),209(v) 164(v) 28. CR ( 1) N 9 1.99945 -14.16968 120(v),186(v),264(v) 29. LP ( 1) N 7 1.58323 -0.29346 273(v),267(v),145(v),188(v) 230(v),190(v),165(g) 30. LP ( 1) N 8 1.95548 -0.45601 269(v),268(v),208(v),164(v) 271(v) 31. LP ( 1) N 9 1.92981 -0.40173 270(v),266(v),120(v),186(v) 32. RY*( 1) C 1 0.00519 1.41071 33. RY*( 2) C 1 0.00211 1.27764 34. RY*( 3) C 1 0.00097 1.85150 35. RY*( 4) C 1 0.00079 0.47373 36. RY*( 5) C 1 0.00040 2.43956 37. RY*( 6) C 1 0.00037 1.19421 38. RY*( 7) C 1 0.00023 2.67585 39. RY*( 8) C 1 0.00011 1.78608 40. RY*( 9) C 1 0.00010 1.59437 41. RY*( 10) C 1 0.00008 1.13060 42. RY*( 11) C 1 0.00005 1.52977 43. RY*( 12) C 1 0.00003 3.44989 44. RY*( 13) C 1 0.00002 2.69643 45. RY*( 14) C 1 0.00001 3.41365 46. RY*( 15) C 1 0.00002 1.84969 47. RY*( 16) C 1 0.00002 1.89628 48. RY*( 17) C 1 0.00000 19.79729 49. RY*( 18) C 1 0.00000 3.20428 50. RY*( 19) C 1 0.00000 0.46047 51. RY*( 20) C 1 0.00001 1.73118 52. RY*( 21) C 1 0.00000 2.80230 53. RY*( 22) C 1 0.00000 3.46973 54. RY*( 1) C 2 0.00624 1.24906 55. RY*( 2) C 2 0.00225 1.25243 56. RY*( 3) C 2 0.00088 0.52740 57. RY*( 4) C 2 0.00068 1.47595 58. RY*( 5) C 2 0.00061 1.93401 59. RY*( 6) C 2 0.00042 2.79100 60. RY*( 7) C 2 0.00022 2.12907 61. RY*( 8) C 2 0.00012 1.48937 62. RY*( 9) C 2 0.00006 2.90733 63. RY*( 10) C 2 0.00006 1.23631 64. RY*( 11) C 2 0.00003 2.70768 65. RY*( 12) C 2 0.00004 2.04001 66. RY*( 13) C 2 0.00001 3.64997 67. RY*( 14) C 2 0.00000 2.85291 68. RY*( 15) C 2 0.00001 2.57023 69. RY*( 16) C 2 0.00000 0.37092 70. RY*( 17) C 2 0.00001 2.90649 71. RY*( 18) C 2 0.00000 2.02428 72. RY*( 19) C 2 0.00000 2.78162 73. RY*( 20) C 2 0.00000 17.11076 74. RY*( 21) C 2 0.00000 2.53590 75. RY*( 22) C 2 0.00000 3.46390 76. RY*( 1) C 3 0.00624 1.27099 77. RY*( 2) C 3 0.00225 1.29774 78. RY*( 3) C 3 0.00098 0.54464 79. RY*( 4) C 3 0.00072 1.39347 80. RY*( 5) C 3 0.00059 1.94162 81. RY*( 6) C 3 0.00034 2.81421 82. RY*( 7) C 3 0.00026 1.81231 83. RY*( 8) C 3 0.00012 1.38054 84. RY*( 9) C 3 0.00006 3.00941 85. RY*( 10) C 3 0.00005 2.94982 86. RY*( 11) C 3 0.00004 2.23299 87. RY*( 12) C 3 0.00001 3.10122 88. RY*( 13) C 3 0.00000 2.78314 89. RY*( 14) C 3 0.00000 3.03129 90. RY*( 15) C 3 0.00001 2.00076 91. RY*( 16) C 3 0.00001 2.76534 92. RY*( 17) C 3 0.00000 1.02415 93. RY*( 18) C 3 0.00001 2.46761 94. RY*( 19) C 3 0.00000 18.19800 95. RY*( 20) C 3 0.00001 2.27587 96. RY*( 21) C 3 0.00000 0.36779 97. RY*( 22) C 3 0.00000 3.42045 98. RY*( 1) C 4 0.00586 1.37241 99. RY*( 2) C 4 0.00265 1.05378 100. RY*( 3) C 4 0.00087 2.01083 101. RY*( 4) C 4 0.00071 0.44230 102. RY*( 5) C 4 0.00048 1.11046 103. RY*( 6) C 4 0.00043 2.54391 104. RY*( 7) C 4 0.00023 1.97401 105. RY*( 8) C 4 0.00016 2.45070 106. RY*( 9) C 4 0.00011 2.53587 107. RY*( 10) C 4 0.00010 1.00423 108. RY*( 11) C 4 0.00006 2.02370 109. RY*( 12) C 4 0.00004 3.46542 110. RY*( 13) C 4 0.00003 1.23088 111. RY*( 14) C 4 0.00001 1.80588 112. RY*( 15) C 4 0.00001 2.98148 113. RY*( 16) C 4 0.00001 2.20101 114. RY*( 17) C 4 0.00000 19.16583 115. RY*( 18) C 4 0.00000 3.30220 116. RY*( 19) C 4 0.00000 2.80582 117. RY*( 20) C 4 0.00000 0.49951 118. RY*( 21) C 4 0.00001 2.88487 119. RY*( 22) C 4 0.00000 3.56105 120. RY*( 1) C 5 0.00830 1.24498 121. RY*( 2) C 5 0.00542 1.43132 122. RY*( 3) C 5 0.00240 1.60202 123. RY*( 4) C 5 0.00107 1.67464 124. RY*( 5) C 5 0.00098 1.51658 125. RY*( 6) C 5 0.00064 2.40491 126. RY*( 7) C 5 0.00045 1.66137 127. RY*( 8) C 5 0.00032 2.01616 128. RY*( 9) C 5 0.00022 2.40576 129. RY*( 10) C 5 0.00015 0.89992 130. RY*( 11) C 5 0.00011 2.29924 131. RY*( 12) C 5 0.00010 2.83576 132. RY*( 13) C 5 0.00007 3.76814 133. RY*( 14) C 5 0.00005 2.98439 134. RY*( 15) C 5 0.00003 1.64135 135. RY*( 16) C 5 0.00002 3.82398 136. RY*( 17) C 5 0.00003 4.37997 137. RY*( 18) C 5 0.00000 1.50541 138. RY*( 19) C 5 0.00000 2.81674 139. RY*( 20) C 5 0.00000 16.58553 140. RY*( 21) C 5 0.00000 0.53870 141. RY*( 22) C 5 0.00000 3.31991 142. RY*( 1) C 6 0.00489 1.50091 143. RY*( 2) C 6 0.00354 1.57869 144. RY*( 3) C 6 0.00158 1.28883 145. RY*( 4) C 6 0.00098 2.34599 146. RY*( 5) C 6 0.00080 2.34238 147. RY*( 6) C 6 0.00066 2.29098 148. RY*( 7) C 6 0.00057 2.05528 149. RY*( 8) C 6 0.00047 0.81886 150. RY*( 9) C 6 0.00035 1.29583 151. RY*( 10) C 6 0.00017 2.37528 152. RY*( 11) C 6 0.00017 2.12059 153. RY*( 12) C 6 0.00014 2.31481 154. RY*( 13) C 6 0.00009 1.81810 155. RY*( 14) C 6 0.00005 3.09108 156. RY*( 15) C 6 0.00006 6.51529 157. RY*( 16) C 6 0.00003 2.36534 158. RY*( 17) C 6 0.00001 2.61792 159. RY*( 18) C 6 0.00000 2.12976 160. RY*( 19) C 6 0.00000 2.78510 161. RY*( 20) C 6 0.00000 0.49363 162. RY*( 21) C 6 0.00001 15.61912 163. RY*( 22) C 6 0.00000 3.41049 164. RY*( 1) N 7 0.00412 1.33858 165. RY*( 2) N 7 0.00252 0.56474 166. RY*( 3) N 7 0.00168 1.25047 167. RY*( 4) N 7 0.00099 1.82910 168. RY*( 5) N 7 0.00094 1.76537 169. RY*( 6) N 7 0.00053 1.12650 170. RY*( 7) N 7 0.00028 1.96320 171. RY*( 8) N 7 0.00018 1.69453 172. RY*( 9) N 7 0.00009 1.53142 173. RY*( 10) N 7 0.00006 2.17379 174. RY*( 11) N 7 0.00004 3.68947 175. RY*( 12) N 7 0.00004 1.47013 176. RY*( 13) N 7 0.00000 2.32368 177. RY*( 14) N 7 0.00001 4.39956 178. RY*( 15) N 7 0.00000 4.24666 179. RY*( 16) N 7 0.00000 4.47918 180. RY*( 17) N 7 0.00000 34.68649 181. RY*( 18) N 7 0.00000 4.44236 182. RY*( 19) N 7 0.00000 0.58497 183. RY*( 20) N 7 0.00000 3.74240 184. RY*( 21) N 7 0.00000 3.80698 185. RY*( 22) N 7 0.00000 4.83181 186. RY*( 1) N 8 0.00542 0.91716 187. RY*( 2) N 8 0.00238 0.86466 188. RY*( 3) N 8 0.00145 0.68840 189. RY*( 4) N 8 0.00117 1.34157 190. RY*( 5) N 8 0.00110 2.17777 191. RY*( 6) N 8 0.00050 1.71506 192. RY*( 7) N 8 0.00018 1.64519 193. RY*( 8) N 8 0.00006 1.40944 194. RY*( 9) N 8 0.00003 2.37778 195. RY*( 10) N 8 0.00002 0.79531 196. RY*( 11) N 8 0.00000 0.52509 197. RY*( 12) N 8 0.00000 3.76667 198. RY*( 13) N 8 0.00000 4.02642 199. RY*( 14) N 8 0.00000 4.09541 200. RY*( 15) N 8 0.00000 1.30390 201. RY*( 16) N 8 0.00000 4.76606 202. RY*( 17) N 8 0.00000 4.36171 203. RY*( 18) N 8 0.00000 4.02504 204. RY*( 19) N 8 0.00000 34.80565 205. RY*( 20) N 8 0.00000 4.30098 206. RY*( 21) N 8 0.00001 1.59740 207. RY*( 22) N 8 0.00000 4.87639 208. RY*( 1) N 9 0.00551 0.91060 209. RY*( 2) N 9 0.00194 0.79306 210. RY*( 3) N 9 0.00123 1.59929 211. RY*( 4) N 9 0.00078 0.72031 212. RY*( 5) N 9 0.00057 2.20652 213. RY*( 6) N 9 0.00023 2.11843 214. RY*( 7) N 9 0.00017 1.61212 215. RY*( 8) N 9 0.00008 1.70810 216. RY*( 9) N 9 0.00009 2.03823 217. RY*( 10) N 9 0.00004 2.01024 218. RY*( 11) N 9 0.00004 2.92524 219. RY*( 12) N 9 0.00002 3.30695 220. RY*( 13) N 9 0.00002 1.80319 221. RY*( 14) N 9 0.00000 4.34139 222. RY*( 15) N 9 0.00000 34.93933 223. RY*( 16) N 9 0.00000 3.86412 224. RY*( 17) N 9 0.00000 0.62381 225. RY*( 18) N 9 0.00000 4.63167 226. RY*( 19) N 9 0.00000 3.85047 227. RY*( 20) N 9 0.00000 3.86367 228. RY*( 21) N 9 0.00000 3.72231 229. RY*( 22) N 9 0.00000 4.81156 230. RY*( 1) H 10 0.00069 1.92910 231. RY*( 2) H 10 0.00060 1.24907 232. RY*( 3) H 10 0.00038 2.11286 233. RY*( 4) H 10 0.00011 2.50636 234. RY*( 5) H 10 0.00002 2.74431 235. RY*( 1) H 11 0.00105 1.21811 236. RY*( 2) H 11 0.00020 1.95896 237. RY*( 3) H 11 0.00018 2.02838 238. RY*( 4) H 11 0.00004 2.63489 239. RY*( 5) H 11 0.00004 2.60394 240. RY*( 1) H 12 0.00050 1.15900 241. RY*( 2) H 12 0.00021 1.90607 242. RY*( 3) H 12 0.00016 2.14002 243. RY*( 4) H 12 0.00005 2.55702 244. RY*( 5) H 12 0.00003 2.63283 245. RY*( 1) H 13 0.00047 1.16319 246. RY*( 2) H 13 0.00020 1.89900 247. RY*( 3) H 13 0.00016 2.14166 248. RY*( 4) H 13 0.00005 2.55793 249. RY*( 5) H 13 0.00003 2.62607 250. RY*( 1) H 14 0.00078 1.13102 251. RY*( 2) H 14 0.00024 1.95097 252. RY*( 3) H 14 0.00017 2.02288 253. RY*( 4) H 14 0.00004 2.66683 254. RY*( 5) H 14 0.00004 2.58506 255. BD*( 1) C 1 - C 2 0.01373 0.56715 256. BD*( 2) C 1 - C 2 0.29405 0.01402 267(v),262(v),35(g),56(g) 257. BD*( 1) C 1 - C 6 0.02141 0.53508 258. BD*( 1) C 1 - H 14 0.01475 0.40664 259. BD*( 1) C 2 - C 3 0.01583 0.53264 260. BD*( 1) C 2 - H 13 0.01262 0.42340 261. BD*( 1) C 3 - C 4 0.01295 0.57629 262. BD*( 2) C 3 - C 4 0.27094 0.02221 256(v),267(v),101(g),78(g) 117(g) 263. BD*( 1) C 3 - H 12 0.01304 0.42687 264. BD*( 1) C 4 - C 5 0.02129 0.54565 265. BD*( 1) C 4 - H 11 0.01397 0.42245 266. BD*( 1) C 5 - C 6 0.03825 0.53142 267. BD*( 2) C 5 - C 6 0.47233 0.00780 256(v),262(v),273(v),149(g) 126(g),165(v),101(v) 268. BD*( 1) C 5 - N 9 0.03202 0.45469 269. BD*( 1) C 6 - N 7 0.03683 0.43734 270. BD*( 1) N 7 - N 8 0.04631 0.33938 271. BD*( 1) N 7 - H 10 0.01842 0.36844 272. BD*( 1) N 8 - N 9 0.00837 0.48985 273. BD*( 2) N 8 - N 9 0.40219 -0.04754 267(v),211(g),188(g) ------------------------------- Total Lewis 60.11911 ( 96.9663%) Valence non-Lewis 1.75928 ( 2.8376%) Rydberg non-Lewis 0.12160 ( 0.1961%) ------------------------------- Total unit 1 62.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\SP\RB3LYP\6-311+G(2d,p)\C6H5N3\KDEGLOPPER\04-Nov- 2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C6H5N3 b enzotriazole\\0,1\C\C,1,1.382374218\C,2,1.412436897,1,122.0007174\C,3, 1.380721602,2,121.4301243,1,0.00100549,0\C,4,1.399415598,3,117.3200364 ,2,-0.00382737,0\C,1,1.398294244,2,116.3189235,3,0.00861915,0\N,6,1.36 2505336,1,134.6513877,2,179.9797973,0\N,7,1.361514749,6,110.7636745,1, -179.980366,0\N,5,1.379659982,4,130.6957409,3,-179.9665993,0\H,7,1.007 161074,6,130.1853476,1,-0.03796774,0\H,4,1.082364479,3,121.9927009,2,1 79.9671819,0\H,3,1.082885959,2,118.8639143,1,-179.999009,0\H,2,1.08328 9987,1,119.1194919,6,-179.9912722,0\H,1,1.082637399,2,121.4332116,3,-1 79.9712188,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-395.981822\RMSD=5 .872e-09\Dipole=-1.6066431,0.0001446,0.1466584\Quadrupole=-2.4486233,- 2.6860688,5.134692,0.0023697,5.4593989,0.0022762\PG=C01 [X(C6H5N3)]\\@ The archive entry for this job was punched. A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 6 minutes 2.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 23.5 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Nov 4 13:59:37 2025.