Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146429/Gau-2718185.inp" -scrdir="/scratch/webmo-1704971/146429/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2718186. 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 3-Aug-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------ C6H5O2N nitrobenzene C2v ------------------------ 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 H 6 B6 1 A5 2 D4 0 N 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 O 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.39257 B2 1.39257 B3 1.38847 B4 1.38884 B5 1.38847 B6 1.08044 B7 1.47497 B8 1.22535 B9 1.22535 B10 1.08044 B11 1.08276 B12 1.08329 B13 1.08276 A1 120.29006 A2 120.18018 A3 118.5956 A4 120.18018 A5 121.80353 A6 118.92081 A7 117.69867 A8 117.69867 A9 119.60087 A10 119.62847 A11 119.85497 A12 120.19135 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. 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 1.392566 3 6 0 1.202457 0.000000 2.094945 4 6 0 2.410566 0.000000 1.410602 5 6 0 2.387923 0.000000 0.021945 6 6 0 1.200262 0.000000 -0.698014 7 1 0 1.230870 0.000000 -1.778019 8 7 0 3.667147 0.000000 -0.712304 9 8 0 3.621042 0.000000 -1.936790 10 8 0 4.701216 0.000000 -0.054889 11 1 0 3.358570 0.000000 1.928903 12 1 0 1.200592 0.000000 3.177700 13 1 0 -0.939523 0.000000 1.931833 14 1 0 -0.935881 0.000000 -0.544507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392566 0.000000 3 C 2.415512 1.392566 0.000000 4 C 2.792960 2.410633 1.388471 0.000000 5 C 2.388024 2.753321 2.388024 1.388841 0.000000 6 C 1.388471 2.410633 2.792960 2.431274 1.388841 7 H 2.162497 3.401124 3.873068 3.399850 2.139776 8 N 3.735685 4.228291 3.735685 2.466926 1.474970 9 O 4.106471 4.919000 4.701537 3.559535 2.314569 10 O 4.701537 4.919000 4.106471 2.719328 2.314569 11 H 3.873068 3.401124 2.162497 1.080439 2.139776 12 H 3.396940 2.151308 1.082756 2.141652 3.371727 13 H 2.148181 1.083288 2.148181 3.390395 3.836609 14 H 1.082756 2.151308 3.396940 3.875714 3.371727 6 7 8 9 10 6 C 0.000000 7 H 1.080439 0.000000 8 N 2.466926 2.659172 0.000000 9 O 2.719328 2.395440 1.225354 0.000000 10 O 3.559535 3.874594 1.225354 2.169868 0.000000 11 H 3.399850 4.274152 2.659172 3.874594 2.395440 12 H 3.875714 4.955811 4.606086 5.658321 4.764872 13 H 3.390395 4.298094 5.311579 5.980385 5.980385 14 H 2.141652 2.493264 4.606086 4.764872 5.658321 11 12 13 14 11 H 0.000000 12 H 2.493264 0.000000 13 H 4.298094 2.476343 0.000000 14 H 4.955811 4.291776 2.476343 0.000000 Stoichiometry C6H5NO2 Framework group C2V[C2(HCCN),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.207756 -1.817651 2 6 0 0.000000 -0.000000 -2.510879 3 6 0 0.000000 1.207756 -1.817651 4 6 0 -0.000000 1.215637 -0.429202 5 6 0 -0.000000 0.000000 0.242442 6 6 0 -0.000000 -1.215637 -0.429202 7 1 0 0.000000 -2.137076 0.134977 8 7 0 -0.000000 0.000000 1.717412 9 8 0 -0.000000 -1.084934 2.286983 10 8 0 0.000000 1.084934 2.286983 11 1 0 0.000000 2.137076 0.134977 12 1 0 0.000000 2.145888 -2.358271 13 1 0 0.000000 -0.000000 -3.594167 14 1 0 -0.000000 -2.145888 -2.358271 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9914058 1.2877795 0.9736447 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 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 **** 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 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+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 122 symmetry adapted cartesian basis functions of A1 symmetry. There are 32 symmetry adapted cartesian basis functions of A2 symmetry. There are 45 symmetry adapted cartesian basis functions of B1 symmetry. There are 92 symmetry adapted cartesian basis functions of B2 symmetry. There are 110 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 45 symmetry adapted basis functions of B1 symmetry. There are 86 symmetry adapted basis functions of B2 symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.8769792948 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 2.46D-06 NBF= 110 32 45 86 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 110 32 45 86 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (B1) (A2) (A2) (A1) (B1) (B2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (A1) (B2) (B2) (A2) (B2) (B1) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (A2) (B2) (B1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. 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) = -436.887260670 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.16631 -19.16628 -14.56092 -10.24795 -10.21141 Alpha occ. eigenvalues -- -10.21139 -10.21011 -10.20725 -10.20719 -1.24186 Alpha occ. eigenvalues -- -1.06863 -0.90505 -0.82029 -0.78662 -0.71511 Alpha occ. eigenvalues -- -0.64548 -0.61095 -0.57738 -0.54715 -0.52866 Alpha occ. eigenvalues -- -0.52362 -0.48687 -0.47788 -0.46066 -0.40551 Alpha occ. eigenvalues -- -0.40203 -0.38379 -0.32759 -0.32454 -0.30767 Alpha occ. eigenvalues -- -0.29593 -0.29125 Alpha virt. eigenvalues -- -0.10589 -0.04528 -0.01881 -0.00805 0.01382 Alpha virt. eigenvalues -- 0.01946 0.03519 0.04461 0.04718 0.05643 Alpha virt. eigenvalues -- 0.07754 0.08087 0.08190 0.09788 0.11220 Alpha virt. eigenvalues -- 0.11500 0.12511 0.12995 0.13108 0.13573 Alpha virt. eigenvalues -- 0.13932 0.14016 0.17117 0.17243 0.17900 Alpha virt. eigenvalues -- 0.18368 0.18655 0.18849 0.19325 0.19334 Alpha virt. eigenvalues -- 0.19511 0.20503 0.21142 0.21423 0.24504 Alpha virt. eigenvalues -- 0.24894 0.25320 0.25529 0.26159 0.26635 Alpha virt. eigenvalues -- 0.28677 0.29640 0.30076 0.30219 0.30926 Alpha virt. eigenvalues -- 0.32170 0.34884 0.38051 0.39250 0.40377 Alpha virt. eigenvalues -- 0.42726 0.43160 0.46304 0.47466 0.47652 Alpha virt. eigenvalues -- 0.48585 0.50196 0.50381 0.50963 0.52455 Alpha virt. eigenvalues -- 0.53174 0.55795 0.56718 0.58037 0.59871 Alpha virt. eigenvalues -- 0.60307 0.60338 0.61122 0.62859 0.63081 Alpha virt. eigenvalues -- 0.65281 0.68006 0.68019 0.69641 0.73335 Alpha virt. eigenvalues -- 0.73379 0.75305 0.76486 0.77994 0.78564 Alpha virt. eigenvalues -- 0.78945 0.80448 0.80635 0.80911 0.81908 Alpha virt. eigenvalues -- 0.82149 0.84072 0.86595 0.90460 0.96476 Alpha virt. eigenvalues -- 0.98361 1.01355 1.02644 1.04217 1.06354 Alpha virt. eigenvalues -- 1.06611 1.11807 1.11989 1.12147 1.14309 Alpha virt. eigenvalues -- 1.14792 1.16439 1.20066 1.20230 1.21184 Alpha virt. eigenvalues -- 1.22596 1.23297 1.27136 1.27480 1.29109 Alpha virt. eigenvalues -- 1.29608 1.32432 1.32677 1.33115 1.33570 Alpha virt. eigenvalues -- 1.45896 1.47104 1.49580 1.50514 1.51187 Alpha virt. eigenvalues -- 1.53482 1.53516 1.59188 1.60073 1.63951 Alpha virt. eigenvalues -- 1.64114 1.68015 1.69686 1.70506 1.72193 Alpha virt. eigenvalues -- 1.75560 1.76669 1.83377 1.86128 1.88375 Alpha virt. eigenvalues -- 1.89692 1.97074 2.02625 2.06833 2.08479 Alpha virt. eigenvalues -- 2.19681 2.22130 2.26276 2.31982 2.32305 Alpha virt. eigenvalues -- 2.38704 2.52501 2.57314 2.58354 2.59654 Alpha virt. eigenvalues -- 2.62056 2.64673 2.67837 2.70007 2.73839 Alpha virt. eigenvalues -- 2.74167 2.75832 2.80667 2.81008 2.81051 Alpha virt. eigenvalues -- 2.81769 2.83051 2.85359 2.96443 3.03411 Alpha virt. eigenvalues -- 3.06696 3.07826 3.09798 3.10194 3.15322 Alpha virt. eigenvalues -- 3.19359 3.25413 3.25950 3.26220 3.26523 Alpha virt. eigenvalues -- 3.28460 3.32281 3.36710 3.39859 3.41465 Alpha virt. eigenvalues -- 3.43040 3.47586 3.50224 3.54187 3.55515 Alpha virt. eigenvalues -- 3.55688 3.56504 3.57481 3.61366 3.61978 Alpha virt. eigenvalues -- 3.71500 3.72836 3.73327 3.78473 3.79439 Alpha virt. eigenvalues -- 3.80245 3.86716 3.87418 3.89746 3.91982 Alpha virt. eigenvalues -- 3.93329 4.01742 4.04675 4.28121 4.41402 Alpha virt. eigenvalues -- 4.51663 4.57348 4.63282 4.77782 4.80068 Alpha virt. eigenvalues -- 4.80983 4.82521 5.00419 5.01837 5.03524 Alpha virt. eigenvalues -- 5.05010 5.09876 5.27293 5.47728 5.50922 Alpha virt. eigenvalues -- 5.98850 6.33071 6.71779 6.73609 6.80738 Alpha virt. eigenvalues -- 6.83228 6.91759 6.95425 7.04099 7.16584 Alpha virt. eigenvalues -- 7.25491 7.28554 23.60568 23.97580 23.97690 Alpha virt. eigenvalues -- 24.04717 24.11121 24.11505 35.55164 49.94002 Alpha virt. eigenvalues -- 50.05226 Molecular Orbital Coefficients: 1 2 3 4 5 (B2)--O (A1)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -19.16631 -19.16628 -14.56092 -10.24795 -10.21141 1 1 C 1S -0.00000 -0.00000 -0.00000 -0.00008 -0.02985 2 2S 0.00002 0.00001 0.00003 0.00003 -0.02447 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.00004 0.00001 0.00009 0.00010 0.00007 5 2PZ 0.00006 0.00002 0.00008 0.00021 -0.00043 6 3S -0.00020 -0.00007 0.00001 -0.00119 -0.00321 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00027 -0.00005 -0.00052 -0.00087 -0.00070 9 3PZ -0.00046 -0.00006 -0.00033 -0.00175 0.00082 10 4S 0.00008 0.00448 -0.00483 0.00092 -0.00534 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00041 0.00141 0.00038 -0.00010 -0.00465 13 4PZ 0.00089 0.00137 -0.00218 -0.00270 0.00179 14 5S 0.00166 0.00266 0.00277 -0.00414 0.02037 15 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 5PY 0.00449 0.00446 -0.00103 -0.00473 0.00930 17 5PZ -0.00369 -0.00287 0.00215 0.00332 -0.00890 18 6D 0 -0.00000 -0.00003 -0.00003 -0.00018 0.00001 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 -0.00000 0.00001 -0.00002 0.00004 0.00012 21 6D+2 -0.00001 0.00000 0.00001 0.00009 0.00008 22 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 23 7D 0 -0.00023 0.00014 -0.00002 -0.00046 0.00266 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00047 -0.00049 -0.00088 -0.00197 0.00055 26 7D+2 -0.00002 -0.00002 -0.00001 -0.00149 0.00105 27 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 28 2 C 1S 0.00000 -0.00000 -0.00000 -0.00024 0.00000 29 2S 0.00000 0.00001 0.00002 -0.00004 0.00000 30 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 2PY 0.00001 0.00000 0.00000 0.00000 0.00029 32 2PZ 0.00000 0.00001 -0.00001 0.00013 0.00000 33 3S 0.00000 -0.00005 -0.00027 -0.00166 0.00000 34 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PY -0.00014 0.00000 0.00000 0.00000 -0.00189 36 3PZ 0.00000 -0.00009 0.00004 -0.00120 0.00000 37 4S 0.00000 -0.00350 -0.00161 -0.00617 0.00000 38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 4PY -0.00082 0.00000 0.00000 0.00000 -0.00513 40 4PZ 0.00000 -0.00195 0.00015 -0.00049 0.00000 41 5S 0.00000 -0.01794 0.00371 0.02512 0.00000 42 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 5PY 0.00462 0.00000 0.00000 0.00000 0.01564 44 5PZ 0.00000 -0.00175 -0.00012 0.00349 0.00000 45 6D 0 0.00000 0.00001 0.00003 0.00004 0.00000 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00001 0.00000 0.00000 0.00000 -0.00001 48 6D+2 0.00000 0.00000 0.00000 0.00005 0.00000 49 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 7D 0 0.00000 0.00027 0.00016 0.00046 0.00000 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00025 0.00000 0.00000 0.00000 -0.00308 53 7D+2 0.00000 0.00025 0.00020 0.00077 0.00000 54 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 55 3 C 1S 0.00000 -0.00000 -0.00000 -0.00008 0.02985 56 2S -0.00002 0.00001 0.00003 0.00003 0.02447 57 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PY -0.00004 -0.00001 -0.00009 -0.00010 0.00007 59 2PZ -0.00006 0.00002 0.00008 0.00021 0.00043 60 3S 0.00020 -0.00007 0.00001 -0.00119 0.00321 61 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PY 0.00027 0.00005 0.00052 0.00087 -0.00070 63 3PZ 0.00046 -0.00006 -0.00033 -0.00175 -0.00082 64 4S -0.00008 0.00448 -0.00483 0.00092 0.00534 65 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PY -0.00041 -0.00141 -0.00038 0.00010 -0.00465 67 4PZ -0.00089 0.00137 -0.00218 -0.00270 -0.00179 68 5S -0.00166 0.00266 0.00277 -0.00414 -0.02037 69 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 70 5PY 0.00449 -0.00446 0.00103 0.00473 0.00930 71 5PZ 0.00369 -0.00287 0.00215 0.00332 0.00890 72 6D 0 0.00000 -0.00003 -0.00003 -0.00018 -0.00001 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 -0.00000 -0.00001 0.00002 -0.00004 0.00012 75 6D+2 0.00001 0.00000 0.00001 0.00009 -0.00008 76 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 77 7D 0 0.00023 0.00014 -0.00002 -0.00046 -0.00266 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00047 0.00049 0.00088 0.00197 0.00055 80 7D+2 0.00002 -0.00002 -0.00001 -0.00149 -0.00105 81 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 82 4 C 1S 0.00001 -0.00001 -0.00001 0.00447 0.39690 83 2S -0.00007 0.00006 0.00008 0.00376 0.32644 84 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 85 2PY 0.00004 -0.00006 -0.00001 -0.00061 0.00017 86 2PZ 0.00002 0.00011 0.00013 0.00047 0.00008 87 3S 0.00112 -0.00048 -0.00118 0.00045 0.01799 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY -0.00074 0.00061 0.00053 0.00232 -0.00294 90 3PZ 0.00012 -0.00068 -0.00083 -0.00188 -0.00020 91 4S -0.00732 -0.00480 0.00752 0.00211 -0.01485 92 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 4PY 0.00168 0.00149 -0.00436 -0.00080 0.00436 94 4PZ -0.00376 0.00141 -0.00639 -0.00457 -0.00241 95 5S 0.07623 -0.01223 0.00626 -0.01613 0.06074 96 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 97 5PY -0.01490 0.00593 -0.00371 -0.00019 -0.01691 98 5PZ 0.01601 -0.00755 0.00105 0.00464 0.01380 99 6D 0 -0.00002 0.00002 -0.00000 0.00004 0.00044 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 -0.00008 0.00005 -0.00002 0.00007 -0.00021 102 6D+2 -0.00003 0.00002 0.00008 0.00011 -0.00079 103 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 104 7D 0 -0.00098 -0.00052 -0.00094 0.00101 -0.00306 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 0.00078 0.00084 0.00219 0.00524 0.00066 107 7D+2 -0.00030 -0.00014 -0.00112 0.00116 -0.00055 108 7D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 5 C 1S 0.00000 -0.00002 0.00002 0.56287 0.00000 110 2S 0.00000 0.00010 -0.00009 0.46306 0.00000 111 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 2PY -0.00006 0.00000 0.00000 0.00000 0.00108 113 2PZ 0.00000 0.00019 0.00024 0.00107 0.00000 114 3S 0.00000 -0.00086 0.00063 0.02341 0.00000 115 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 116 3PY 0.00034 0.00000 0.00000 0.00000 -0.00383 117 3PZ 0.00000 -0.00133 -0.00000 -0.00225 0.00000 118 4S 0.00000 0.00594 0.00593 -0.01049 0.00000 119 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 4PY 0.01089 0.00000 0.00000 0.00000 0.01050 121 4PZ 0.00000 -0.00230 0.01674 0.00273 0.00000 122 5S 0.00000 0.04758 -0.01882 0.00819 0.00000 123 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 124 5PY -0.06229 0.00000 0.00000 0.00000 -0.04218 125 5PZ 0.00000 0.00678 0.00749 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4PY 0.00000 0.00000 0.00000 0.00000 0.00000 267 4PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 268 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 269 2S 0.00000 0.00001 0.00000 0.00000 0.00000 270 3S 0.00001 0.00007 0.00000 0.00000 0.00000 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 256 257 258 259 260 256 12 H 1S 0.08324 257 2S 0.08669 0.18147 258 3S 0.01311 0.04184 0.02223 259 4PX 0.00000 0.00000 0.00000 0.00049 260 4PY 0.00000 0.00000 0.00000 0.00000 0.00149 261 4PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 262 13 H 1S -0.00000 -0.00003 -0.00026 -0.00000 -0.00000 263 2S -0.00003 -0.00061 -0.00128 -0.00000 -0.00003 264 3S -0.00026 -0.00125 -0.00139 -0.00000 -0.00007 265 4PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 266 4PY -0.00000 -0.00001 -0.00006 -0.00000 0.00000 267 4PZ -0.00000 -0.00002 -0.00003 -0.00000 -0.00000 268 14 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 269 2S -0.00000 -0.00000 -0.00005 0.00000 0.00000 270 3S -0.00000 -0.00005 -0.00027 0.00000 0.00000 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 261 262 263 264 265 261 4PZ 0.00061 262 13 H 1S 0.00000 0.08326 263 2S 0.00000 0.08661 0.18105 264 3S -0.00002 0.01323 0.04221 0.02258 265 4PX 0.00000 0.00000 0.00000 0.00000 0.00046 266 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 267 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 268 14 H 1S 0.00000 -0.00000 -0.00003 -0.00026 -0.00000 269 2S 0.00000 -0.00003 -0.00061 -0.00125 -0.00000 270 3S 0.00000 -0.00026 -0.00128 -0.00139 0.00000 271 4PX -0.00000 0.00000 0.00000 0.00000 0.00000 272 4PY -0.00000 -0.00000 -0.00003 -0.00007 0.00000 273 4PZ -0.00000 0.00000 0.00000 -0.00002 0.00000 266 267 268 269 270 266 4PY 0.00019 267 4PZ 0.00000 0.00191 268 14 H 1S -0.00000 -0.00000 0.08324 269 2S -0.00001 -0.00002 0.08669 0.18147 270 3S -0.00006 -0.00003 0.01311 0.04184 0.02223 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 0.00049 272 4PY 0.00000 0.00149 273 4PZ 0.00000 0.00000 0.00061 Gross orbital populations: 1 1 1 C 1S 1.10326 2 2S 0.88521 3 2PX 0.17145 4 2PY 0.24018 5 2PZ 0.24179 6 3S 0.77933 7 3PX 0.42123 8 3PY 0.51871 9 3PZ 0.52518 10 4S 0.36504 11 4PX 0.34138 12 4PY 0.19203 13 4PZ 0.16400 14 5S 0.04381 15 5PX 0.01700 16 5PY 0.01259 17 5PZ 0.04452 18 6D 0 0.00492 19 6D+1 0.00150 20 6D-1 0.00546 21 6D+2 0.00246 22 6D-2 0.00098 23 7D 0 0.01408 24 7D+1 0.01894 25 7D-1 0.02168 26 7D+2 0.00574 27 7D-2 0.01009 28 2 C 1S 1.10329 29 2S 0.88520 30 2PX 0.16560 31 2PY 0.24566 32 2PZ 0.23910 33 3S 0.78310 34 3PX 0.40848 35 3PY 0.53493 36 3PZ 0.51494 37 4S 0.37855 38 4PX 0.33111 39 4PY 0.15492 40 4PZ 0.21790 41 5S -0.00144 42 5PX 0.02265 43 5PY -0.00785 44 5PZ 0.01560 45 6D 0 0.00410 46 6D+1 0.00073 47 6D-1 0.00563 48 6D+2 0.00303 49 6D-2 0.00186 50 7D 0 0.01720 51 7D+1 0.00506 52 7D-1 0.01290 53 7D+2 0.01069 54 7D-2 0.02555 55 3 C 1S 1.10326 56 2S 0.88521 57 2PX 0.17145 58 2PY 0.24018 59 2PZ 0.24179 60 3S 0.77933 61 3PX 0.42123 62 3PY 0.51871 63 3PZ 0.52518 64 4S 0.36504 65 4PX 0.34138 66 4PY 0.19203 67 4PZ 0.16400 68 5S 0.04381 69 5PX 0.01700 70 5PY 0.01259 71 5PZ 0.04452 72 6D 0 0.00492 73 6D+1 0.00150 74 6D-1 0.00546 75 6D+2 0.00246 76 6D-2 0.00098 77 7D 0 0.01408 78 7D+1 0.01894 79 7D-1 0.02168 80 7D+2 0.00574 81 7D-2 0.01009 82 4 C 1S 1.10328 83 2S 0.88501 84 2PX 0.16737 85 2PY 0.24098 86 2PZ 0.24603 87 3S 0.78260 88 3PX 0.41097 89 3PY 0.52075 90 3PZ 0.53443 91 4S 0.39371 92 4PX 0.32699 93 4PY 0.23155 94 4PZ 0.16355 95 5S 0.10243 96 5PX 0.01954 97 5PY -0.05714 98 5PZ 0.18421 99 6D 0 0.00439 100 6D+1 0.00163 101 6D-1 0.00564 102 6D+2 0.00234 103 6D-2 0.00114 104 7D 0 0.01336 105 7D+1 0.02194 106 7D-1 0.02618 107 7D+2 0.00596 108 7D-2 0.01220 109 5 C 1S 1.10333 110 2S 0.88500 111 2PX 0.19538 112 2PY 0.25843 113 2PZ 0.19059 114 3S 0.78391 115 3PX 0.47694 116 3PY 0.55948 117 3PZ 0.45067 118 4S 0.30574 119 4PX 0.32328 120 4PY 0.17815 121 4PZ -0.02335 122 5S -0.13257 123 5PX 0.00694 124 5PY -0.52083 125 5PZ -0.05689 126 6D 0 0.00664 127 6D+1 0.00125 128 6D-1 0.00590 129 6D+2 0.00322 130 6D-2 0.00211 131 7D 0 0.05585 132 7D+1 0.01903 133 7D-1 0.01936 134 7D+2 0.01229 135 7D-2 0.03193 136 6 C 1S 1.10328 137 2S 0.88501 138 2PX 0.16737 139 2PY 0.24098 140 2PZ 0.24603 141 3S 0.78260 142 3PX 0.41097 143 3PY 0.52075 144 3PZ 0.53443 145 4S 0.39371 146 4PX 0.32699 147 4PY 0.23155 148 4PZ 0.16355 149 5S 0.10243 150 5PX 0.01954 151 5PY -0.05714 152 5PZ 0.18421 153 6D 0 0.00439 154 6D+1 0.00163 155 6D-1 0.00564 156 6D+2 0.00234 157 6D-2 0.00114 158 7D 0 0.01336 159 7D+1 0.02194 160 7D-1 0.02618 161 7D+2 0.00596 162 7D-2 0.01220 163 7 H 1S 0.27714 164 2S 0.50250 165 3S 0.05191 166 4PX 0.00567 167 4PY 0.01411 168 4PZ 0.00863 169 8 N 1S 1.09498 170 2S 0.89589 171 2PX 0.23272 172 2PY 0.25647 173 2PZ 0.26719 174 3S 0.91027 175 3PX 0.53483 176 3PY 0.56644 177 3PZ 0.60617 178 4S 0.39406 179 4PX 0.34045 180 4PY -0.03637 181 4PZ 0.17088 182 5S 0.18688 183 5PX 0.01548 184 5PY 0.22210 185 5PZ 0.05367 186 6D 0 0.00547 187 6D+1 0.00116 188 6D-1 0.00794 189 6D+2 0.00489 190 6D-2 0.00468 191 7D 0 0.08315 192 7D+1 0.02057 193 7D-1 0.07983 194 7D+2 0.03751 195 7D-2 0.06707 196 9 O 1S 1.08404 197 2S 0.90885 198 2PX 0.29621 199 2PY 0.28744 200 2PZ 0.37224 201 3S 1.02980 202 3PX 0.61485 203 3PY 0.61130 204 3PZ 0.74759 205 4S 0.95537 206 4PX 0.47744 207 4PY 0.34871 208 4PZ 0.53773 209 5S -0.20665 210 5PX 0.02010 211 5PY -0.00096 212 5PZ 0.03684 213 6D 0 0.00040 214 6D+1 0.00018 215 6D-1 0.00144 216 6D+2 0.00122 217 6D-2 0.00060 218 7D 0 0.00496 219 7D+1 0.00354 220 7D-1 0.00991 221 7D+2 0.00752 222 7D-2 0.01055 223 10 O 1S 1.08404 224 2S 0.90885 225 2PX 0.29621 226 2PY 0.28744 227 2PZ 0.37224 228 3S 1.02980 229 3PX 0.61485 230 3PY 0.61130 231 3PZ 0.74759 232 4S 0.95537 233 4PX 0.47744 234 4PY 0.34871 235 4PZ 0.53773 236 5S -0.20665 237 5PX 0.02010 238 5PY -0.00096 239 5PZ 0.03684 240 6D 0 0.00040 241 6D+1 0.00018 242 6D-1 0.00144 243 6D+2 0.00122 244 6D-2 0.00060 245 7D 0 0.00496 246 7D+1 0.00354 247 7D-1 0.00991 248 7D+2 0.00752 249 7D-2 0.01055 250 11 H 1S 0.27714 251 2S 0.50250 252 3S 0.05191 253 4PX 0.00567 254 4PY 0.01411 255 4PZ 0.00863 256 12 H 1S 0.28017 257 2S 0.52217 258 3S 0.07188 259 4PX 0.00615 260 4PY 0.01453 261 4PZ 0.00700 262 13 H 1S 0.28031 263 2S 0.52153 264 3S 0.07263 265 4PX 0.00586 266 4PY 0.00343 267 4PZ 0.01818 268 14 H 1S 0.28017 269 2S 0.52217 270 3S 0.07188 271 4PX 0.00615 272 4PY 0.01453 273 4PZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.152959 0.461218 0.185936 -0.911715 -0.694430 0.522474 2 C 0.461218 5.390672 0.461218 0.025362 -0.637304 0.025362 3 C 0.185936 0.461218 6.152959 0.522474 -0.694430 -0.911715 4 C -0.911715 0.025362 0.522474 7.990518 -0.044639 -1.877680 5 C -0.694430 -0.637304 -0.694430 -0.044639 8.133715 -0.044639 6 C 0.522474 0.025362 -0.911715 -1.877680 -0.044639 7.990518 7 H -0.070019 0.023800 -0.004920 0.006592 -0.075950 0.474934 8 N -0.040457 0.037425 -0.040457 0.034761 -0.017795 0.034761 9 O 0.141698 -0.001850 0.011182 0.004487 -0.381666 0.178558 10 O 0.011182 -0.001850 0.141698 0.178558 -0.381666 0.004487 11 H -0.004920 0.023800 -0.070019 0.474934 -0.075950 0.006592 12 H 0.024511 -0.080239 0.438642 -0.069647 0.031264 -0.004552 13 H -0.064501 0.431119 -0.064501 0.021598 -0.005988 0.021598 14 H 0.438642 -0.080239 0.024511 -0.004552 0.031264 -0.069647 7 8 9 10 11 12 1 C -0.070019 -0.040457 0.141698 0.011182 -0.004920 0.024511 2 C 0.023800 0.037425 -0.001850 -0.001850 0.023800 -0.080239 3 C -0.004920 -0.040457 0.011182 0.141698 -0.070019 0.438642 4 C 0.006592 0.034761 0.004487 0.178558 0.474934 -0.069647 5 C -0.075950 -0.017795 -0.381666 -0.381666 -0.075950 0.031264 6 C 0.474934 0.034761 0.178558 0.004487 0.006592 -0.004552 7 H 0.516970 -0.009610 0.003430 0.000235 -0.000278 0.000083 8 N -0.009610 6.168807 0.433506 0.433506 -0.009610 -0.000443 9 O 0.003430 0.433506 7.827176 -0.055714 0.000235 0.000041 10 O 0.000235 0.433506 -0.055714 7.827176 0.003430 0.000139 11 H -0.000278 -0.009610 0.000235 0.003430 0.516970 -0.004998 12 H 0.000083 -0.000443 0.000041 0.000139 -0.004998 0.572823 13 H -0.000313 0.000417 -0.000007 -0.000007 -0.000313 -0.005354 14 H -0.004998 -0.000443 0.000139 0.000041 0.000083 -0.000370 13 14 1 C -0.064501 0.438642 2 C 0.431119 -0.080239 3 C -0.064501 0.024511 4 C 0.021598 -0.004552 5 C -0.005988 0.031264 6 C 0.021598 -0.069647 7 H -0.000313 -0.004998 8 N 0.000417 -0.000443 9 O -0.000007 0.000139 10 O -0.000007 0.000041 11 H -0.000313 0.000083 12 H -0.005354 -0.000370 13 H 0.573550 -0.005354 14 H -0.005354 0.572823 Mulliken charges: 1 1 C -0.152578 2 C -0.078496 3 C -0.152578 4 C -0.351052 5 C 0.858214 6 C -0.351052 7 H 0.140043 8 N -0.024367 9 O -0.161215 10 O -0.161215 11 H 0.140043 12 H 0.098098 13 H 0.098056 14 H 0.098098 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054480 2 C 0.019560 3 C -0.054480 4 C -0.211008 5 C 0.858214 6 C -0.211008 8 N -0.024367 9 O -0.161215 10 O -0.161215 Electronic spatial extent (au): = 1119.7054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -4.8075 Tot= 4.8075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.2637 YY= -47.9990 ZZ= -55.7529 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9252 YY= 4.3396 ZZ= -3.4144 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -30.9010 XYY= -0.0000 XXY= 0.0000 XXZ= 12.8885 XZZ= -0.0000 YZZ= 0.0000 YYZ= -7.4776 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -57.0357 YYYY= -351.9402 ZZZZ= -1015.8222 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -79.5091 XXZZ= -184.9135 YYZZ= -233.2898 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 4.128769792948D+02 E-N=-1.846118199162D+03 KE= 4.352558251783D+02 Symmetry A1 KE= 2.669079577796D+02 Symmetry A2 KE= 7.160526232706D+00 Symmetry B1 KE= 8.108426581347D+00 Symmetry B2 KE= 1.530789145847D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2)--O -19.166309 29.126265 2 (A1)--O -19.166283 29.129006 3 (A1)--O -14.560923 22.056994 4 (A1)--O -10.247951 15.953014 5 (B2)--O -10.211409 15.950311 6 (A1)--O -10.211388 15.951845 7 (A1)--O -10.210112 15.952000 8 (B2)--O -10.207252 15.952608 9 (A1)--O -10.207187 15.954105 10 (A1)--O -1.241862 2.566708 11 (B2)--O -1.068630 2.870479 12 (A1)--O -0.905047 1.571136 13 (A1)--O -0.820291 1.807872 14 (B2)--O -0.786624 1.636950 15 (A1)--O -0.715111 1.983213 16 (B2)--O -0.645482 1.526866 17 (A1)--O -0.610949 1.899444 18 (A1)--O -0.577375 1.915635 19 (B1)--O -0.547149 1.774108 20 (B2)--O -0.528660 2.442449 21 (A1)--O -0.523621 1.509167 22 (B2)--O -0.486873 1.710976 23 (A1)--O -0.477875 1.325221 24 (B2)--O -0.460662 1.242583 25 (B1)--O -0.405512 1.026262 26 (A1)--O -0.402030 1.483561 27 (B2)--O -0.383790 1.441420 28 (A2)--O -0.327592 2.413412 29 (A1)--O -0.324538 2.395059 30 (B2)--O -0.307670 2.638549 31 (B1)--O -0.295934 1.253844 32 (A2)--O -0.291254 1.166851 33 (B1)--V -0.105890 2.179903 34 (A2)--V -0.045284 1.291321 35 (B1)--V -0.018807 1.772873 36 (A1)--V -0.008053 0.338845 37 (B2)--V 0.013825 0.275363 38 (A1)--V 0.019458 0.299814 39 (A1)--V 0.035188 0.327354 40 (B2)--V 0.044611 0.303631 41 (B1)--V 0.047176 0.256636 42 (A1)--V 0.056431 0.458759 43 (A2)--V 0.077539 0.271507 44 (A1)--V 0.080874 0.360518 45 (B1)--V 0.081902 0.365672 46 (B2)--V 0.097882 0.312720 47 (B1)--V 0.112201 1.228094 48 (A1)--V 0.115003 0.832768 49 (B2)--V 0.125113 0.335014 50 (B1)--V 0.129947 0.427022 51 (A2)--V 0.131082 0.412275 52 (A1)--V 0.135732 1.212205 53 (A1)--V 0.139317 0.386439 54 (B2)--V 0.140161 0.390106 55 (A1)--V 0.171173 1.076381 56 (B2)--V 0.172434 0.712315 57 (B1)--V 0.179002 0.717904 58 (A1)--V 0.183683 0.492206 59 (B2)--V 0.186547 0.367900 60 (B1)--V 0.188489 0.608733 61 (B2)--V 0.193253 0.785305 62 (A1)--V 0.193342 0.587985 63 (A1)--V 0.195107 0.955977 64 (A1)--V 0.205026 1.192899 65 (B2)--V 0.211418 0.741706 66 (A1)--V 0.214234 0.794120 67 (A1)--V 0.245039 0.820752 68 (A2)--V 0.248937 0.567061 69 (B2)--V 0.253204 0.697698 70 (B2)--V 0.255288 0.385889 71 (A1)--V 0.261589 0.850694 72 (A1)--V 0.266351 0.970579 73 (B2)--V 0.286770 2.019163 74 (B2)--V 0.296397 1.278029 75 (B1)--V 0.300764 0.625478 76 (A1)--V 0.302188 1.908488 77 (A1)--V 0.309260 1.297228 78 (B2)--V 0.321697 0.785134 79 (A1)--V 0.348838 1.468466 80 (B2)--V 0.380510 1.542827 81 (A1)--V 0.392499 1.474103 82 (B2)--V 0.403773 1.387827 83 (A1)--V 0.427262 1.308241 84 (A1)--V 0.431603 1.360141 85 (B1)--V 0.463035 0.983545 86 (B2)--V 0.474661 1.657895 87 (A1)--V 0.476520 1.842893 88 (B2)--V 0.485850 1.390271 89 (A1)--V 0.501965 1.500766 90 (B1)--V 0.503806 1.415827 91 (A2)--V 0.509632 1.245529 92 (B1)--V 0.524547 1.283242 93 (B2)--V 0.531735 1.354768 94 (A1)--V 0.557945 1.610993 95 (B2)--V 0.567185 2.148936 96 (A2)--V 0.580371 1.495300 97 (B1)--V 0.598710 1.533182 98 (A1)--V 0.603074 1.851371 99 (B2)--V 0.603378 1.615353 100 (A2)--V 0.611220 1.258879 101 (B2)--V 0.628589 1.767167 102 (A1)--V 0.630813 1.601607 103 (B1)--V 0.652815 1.596195 104 (B2)--V 0.680063 1.909870 105 (A1)--V 0.680189 2.217273 106 (A1)--V 0.696415 1.617242 107 (A2)--V 0.733351 1.408216 108 (B1)--V 0.733790 1.535415 109 (B2)--V 0.753051 2.304542 110 (A1)--V 0.764858 2.199538 111 (B2)--V 0.779940 2.113576 112 (A1)--V 0.785643 1.663711 113 (A2)--V 0.789452 1.566247 114 (B2)--V 0.804477 1.482145 115 (A1)--V 0.806354 1.829066 116 (B1)--V 0.809111 1.818771 117 (A1)--V 0.819076 2.125955 118 (A1)--V 0.821485 1.657353 119 (B1)--V 0.840725 1.768366 120 (B2)--V 0.865953 1.718095 121 (A1)--V 0.904596 2.034796 122 (A1)--V 0.964757 1.893455 123 (B2)--V 0.983608 1.892454 124 (A2)--V 1.013548 2.111353 125 (A1)--V 1.026440 2.127316 126 (B2)--V 1.042171 1.715219 127 (B1)--V 1.063538 1.770568 128 (A2)--V 1.066109 2.286218 129 (A2)--V 1.118067 1.792470 130 (B1)--V 1.119887 2.422079 131 (A1)--V 1.121474 2.141286 132 (B2)--V 1.143094 2.069907 133 (A1)--V 1.147919 2.389219 134 (B2)--V 1.164387 2.125783 135 (B1)--V 1.200657 1.867222 136 (A1)--V 1.202302 2.418958 137 (B2)--V 1.211837 2.408092 138 (A1)--V 1.225958 2.244089 139 (B1)--V 1.232970 1.989647 140 (A1)--V 1.271357 2.589690 141 (A2)--V 1.274799 2.185097 142 (A1)--V 1.291090 2.586478 143 (B2)--V 1.296082 2.204023 144 (B1)--V 1.324319 2.079241 145 (B2)--V 1.326773 2.723515 146 (B2)--V 1.331152 2.682510 147 (A1)--V 1.335701 2.275149 148 (A1)--V 1.458956 2.451514 149 (B2)--V 1.471040 2.752792 150 (A1)--V 1.495804 3.075431 151 (B2)--V 1.505141 2.582984 152 (A2)--V 1.511871 2.395634 153 (A1)--V 1.534820 2.469115 154 (B2)--V 1.535158 2.870950 155 (A2)--V 1.591882 2.171943 156 (B1)--V 1.600734 2.435750 157 (A1)--V 1.639513 3.613814 158 (B2)--V 1.641136 2.793082 159 (A1)--V 1.680148 3.088423 160 (B1)--V 1.696860 2.653905 161 (A1)--V 1.705061 3.214959 162 (B2)--V 1.721933 3.261172 163 (A2)--V 1.755603 2.614790 164 (B2)--V 1.766688 3.970852 165 (A1)--V 1.833767 3.847766 166 (A1)--V 1.861278 2.866025 167 (B2)--V 1.883745 3.155792 168 (B1)--V 1.896923 2.720802 169 (A2)--V 1.970743 2.673978 170 (A1)--V 2.026254 3.653738 171 (B1)--V 2.068329 3.074656 172 (B2)--V 2.084785 3.082534 173 (B1)--V 2.196809 3.058422 174 (A1)--V 2.221298 4.264535 175 (A2)--V 2.262759 3.258686 176 (B2)--V 2.319817 4.488588 177 (A1)--V 2.323045 3.722033 178 (B2)--V 2.387043 3.926745 179 (A1)--V 2.525013 4.360716 180 (A1)--V 2.573145 3.975908 181 (B2)--V 2.583538 4.211068 182 (B1)--V 2.596540 6.258324 183 (A1)--V 2.620556 3.899812 184 (B2)--V 2.646728 3.608171 185 (A1)--V 2.678366 4.230206 186 (B2)--V 2.700067 4.299095 187 (A1)--V 2.738393 4.123911 188 (B2)--V 2.741671 4.295844 189 (A1)--V 2.758316 4.354029 190 (B1)--V 2.806668 6.246103 191 (B1)--V 2.810076 6.308131 192 (A2)--V 2.810505 6.271363 193 (B2)--V 2.817694 4.323946 194 (A1)--V 2.830507 4.684374 195 (A2)--V 2.853590 6.229027 196 (B2)--V 2.964427 5.423934 197 (A2)--V 3.034111 4.675089 198 (B2)--V 3.066963 5.596997 199 (B1)--V 3.078259 6.017034 200 (A1)--V 3.097979 5.015634 201 (B1)--V 3.101936 5.266839 202 (A1)--V 3.153220 5.340471 203 (B2)--V 3.193594 5.272936 204 (A1)--V 3.254127 5.219896 205 (B1)--V 3.259502 4.932848 206 (A2)--V 3.262196 4.925296 207 (A2)--V 3.265228 4.917491 208 (A1)--V 3.284598 5.531593 209 (B2)--V 3.322810 5.739781 210 (B1)--V 3.367095 5.085163 211 (B2)--V 3.398589 6.812789 212 (A1)--V 3.414648 6.054495 213 (A1)--V 3.430396 6.073126 214 (A1)--V 3.475859 6.528550 215 (B2)--V 3.502242 5.540319 216 (A2)--V 3.541869 5.313153 217 (B1)--V 3.555151 5.307063 218 (B2)--V 3.556879 6.658806 219 (B1)--V 3.565041 5.475361 220 (A2)--V 3.574813 5.367579 221 (A1)--V 3.613659 6.736672 222 (B1)--V 3.619782 5.627161 223 (B2)--V 3.715000 6.243636 224 (A2)--V 3.728361 5.543296 225 (A1)--V 3.733271 6.250280 226 (B1)--V 3.784731 8.490591 227 (B2)--V 3.794391 6.121708 228 (A1)--V 3.802449 6.065203 229 (A1)--V 3.867162 6.288468 230 (B2)--V 3.874180 6.288338 231 (A1)--V 3.897464 6.452780 232 (B2)--V 3.919821 6.207968 233 (A1)--V 3.933292 5.963573 234 (B2)--V 4.017425 6.002007 235 (A1)--V 4.046753 5.961447 236 (A1)--V 4.281205 7.312270 237 (B2)--V 4.414023 9.746384 238 (B2)--V 4.516634 7.241341 239 (A1)--V 4.573484 7.231333 240 (A1)--V 4.632819 8.266861 241 (A1)--V 4.777824 7.746940 242 (B2)--V 4.800681 7.684908 243 (A2)--V 4.809826 7.635764 244 (B1)--V 4.825206 7.526951 245 (A2)--V 5.004193 11.536282 246 (B1)--V 5.018373 11.677101 247 (B2)--V 5.035239 10.460042 248 (A1)--V 5.050104 9.067411 249 (A1)--V 5.098762 9.590591 250 (B2)--V 5.272933 8.370581 251 (A1)--V 5.477275 9.904984 252 (B2)--V 5.509219 9.585125 253 (A1)--V 5.988499 12.159455 254 (B2)--V 6.330708 12.154205 255 (A2)--V 6.717786 10.160854 256 (B1)--V 6.736091 10.172348 257 (A1)--V 6.807379 10.238853 258 (B2)--V 6.832281 10.329529 259 (A2)--V 6.917592 10.368425 260 (B1)--V 6.954248 10.406072 261 (B2)--V 7.040986 10.503866 262 (A1)--V 7.165838 10.584473 263 (A1)--V 7.254908 10.760757 264 (B2)--V 7.285540 10.888666 265 (A1)--V 23.605681 60.263788 266 (A1)--V 23.975799 60.358670 267 (B2)--V 23.976902 60.356563 268 (A1)--V 24.047170 60.424370 269 (B2)--V 24.111211 60.465173 270 (A1)--V 24.115049 60.397768 271 (A1)--V 35.551638 89.029678 272 (A1)--V 49.940016 123.697178 273 (B2)--V 50.052256 123.664569 Total kinetic energy from orbitals= 4.352558251783D+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: C6H5O2N nitrobenzene C2v Storage needed: 224799 in NPA, 299158 in NBO ( 104856508 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) 1.99916 -10.06108 2 C 1 S Val( 2S) 0.95222 -0.19720 3 C 1 S Ryd( 3S) 0.00114 1.33169 4 C 1 S Ryd( 4S) 0.00009 1.95395 5 C 1 S Ryd( 5S) 0.00001 20.21593 6 C 1 px Val( 2p) 0.99220 -0.13894 7 C 1 px Ryd( 4p) 0.00095 0.49289 8 C 1 px Ryd( 3p) 0.00030 0.30346 9 C 1 px Ryd( 5p) 0.00003 2.72355 10 C 1 py Val( 2p) 1.14983 -0.08561 11 C 1 py Ryd( 4p) 0.00607 1.01014 12 C 1 py Ryd( 3p) 0.00029 0.35380 13 C 1 py Ryd( 5p) 0.00009 3.43342 14 C 1 pz Val( 2p) 1.08330 -0.07961 15 C 1 pz Ryd( 4p) 0.00493 0.89439 16 C 1 pz Ryd( 3p) 0.00040 0.46241 17 C 1 pz Ryd( 5p) 0.00017 3.39725 18 C 1 dxy Ryd( 3d) 0.00032 1.31685 19 C 1 dxy Ryd( 4d) 0.00006 2.96086 20 C 1 dxz Ryd( 3d) 0.00026 1.37963 21 C 1 dxz Ryd( 4d) 0.00011 3.01609 22 C 1 dyz Ryd( 3d) 0.00077 2.11670 23 C 1 dyz Ryd( 4d) 0.00073 3.55909 24 C 1 dx2y2 Ryd( 3d) 0.00116 1.70897 25 C 1 dx2y2 Ryd( 4d) 0.00022 3.31798 26 C 1 dz2 Ryd( 3d) 0.00099 2.16946 27 C 1 dz2 Ryd( 4d) 0.00037 3.48597 28 C 2 S Cor( 1S) 1.99915 -10.06339 29 C 2 S Val( 2S) 0.95616 -0.20056 30 C 2 S Ryd( 3S) 0.00134 0.89906 31 C 2 S Ryd( 4S) 0.00008 2.37490 32 C 2 S Ryd( 5S) 0.00001 20.34809 33 C 2 px Val( 2p) 0.95869 -0.13842 34 C 2 px Ryd( 4p) 0.00082 0.49177 35 C 2 px Ryd( 3p) 0.00025 0.31335 36 C 2 px Ryd( 5p) 0.00002 2.70089 37 C 2 py Val( 2p) 1.06104 -0.07862 38 C 2 py Ryd( 4p) 0.00444 0.76513 39 C 2 py Ryd( 3p) 0.00043 0.49208 40 C 2 py Ryd( 5p) 0.00019 3.42049 41 C 2 pz Val( 2p) 1.17454 -0.08546 42 C 2 pz Ryd( 4p) 0.00700 1.03592 43 C 2 pz Ryd( 3p) 0.00023 0.41475 44 C 2 pz Ryd( 5p) 0.00005 3.45156 45 C 2 dxy Ryd( 3d) 0.00018 1.43239 46 C 2 dxy Ryd( 4d) 0.00014 3.00176 47 C 2 dxz Ryd( 3d) 0.00038 1.31960 48 C 2 dxz Ryd( 4d) 0.00003 2.89877 49 C 2 dyz Ryd( 3d) 0.00081 2.01156 50 C 2 dyz Ryd( 4d) 0.00042 3.46636 51 C 2 dx2y2 Ryd( 3d) 0.00139 2.11454 52 C 2 dx2y2 Ryd( 4d) 0.00019 3.32564 53 C 2 dz2 Ryd( 3d) 0.00082 1.81278 54 C 2 dz2 Ryd( 4d) 0.00072 3.43517 55 C 3 S Cor( 1S) 1.99916 -10.06108 56 C 3 S Val( 2S) 0.95222 -0.19720 57 C 3 S Ryd( 3S) 0.00114 1.33169 58 C 3 S Ryd( 4S) 0.00009 1.95395 59 C 3 S Ryd( 5S) 0.00001 20.21593 60 C 3 px Val( 2p) 0.99220 -0.13894 61 C 3 px Ryd( 4p) 0.00095 0.49289 62 C 3 px Ryd( 3p) 0.00030 0.30346 63 C 3 px Ryd( 5p) 0.00003 2.72355 64 C 3 py Val( 2p) 1.14983 -0.08561 65 C 3 py Ryd( 4p) 0.00607 1.01014 66 C 3 py Ryd( 3p) 0.00029 0.35380 67 C 3 py Ryd( 5p) 0.00009 3.43342 68 C 3 pz Val( 2p) 1.08330 -0.07961 69 C 3 pz Ryd( 4p) 0.00493 0.89439 70 C 3 pz Ryd( 3p) 0.00040 0.46241 71 C 3 pz Ryd( 5p) 0.00017 3.39725 72 C 3 dxy Ryd( 3d) 0.00032 1.31685 73 C 3 dxy Ryd( 4d) 0.00006 2.96086 74 C 3 dxz Ryd( 3d) 0.00026 1.37963 75 C 3 dxz Ryd( 4d) 0.00011 3.01609 76 C 3 dyz Ryd( 3d) 0.00077 2.11670 77 C 3 dyz Ryd( 4d) 0.00073 3.55909 78 C 3 dx2y2 Ryd( 3d) 0.00116 1.70897 79 C 3 dx2y2 Ryd( 4d) 0.00022 3.31798 80 C 3 dz2 Ryd( 3d) 0.00099 2.16946 81 C 3 dz2 Ryd( 4d) 0.00037 3.48597 82 C 4 S Cor( 1S) 1.99903 -10.06152 83 C 4 S Val( 2S) 0.95165 -0.19664 84 C 4 S Ryd( 3S) 0.00155 0.97648 85 C 4 S Ryd( 4S) 0.00010 1.41649 86 C 4 S Ryd( 5S) 0.00001 21.28114 87 C 4 px Val( 2p) 0.95057 -0.13880 88 C 4 px Ryd( 4p) 0.00134 0.49560 89 C 4 px Ryd( 3p) 0.00040 0.30993 90 C 4 px Ryd( 5p) 0.00002 2.76065 91 C 4 py Val( 2p) 1.15436 -0.09266 92 C 4 py Ryd( 4p) 0.00599 0.97068 93 C 4 py Ryd( 3p) 0.00035 0.43706 94 C 4 py Ryd( 5p) 0.00012 3.44257 95 C 4 pz Val( 2p) 1.10474 -0.08687 96 C 4 pz Ryd( 4p) 0.00546 1.05806 97 C 4 pz Ryd( 3p) 0.00047 0.51841 98 C 4 pz Ryd( 5p) 0.00017 3.40448 99 C 4 dxy Ryd( 3d) 0.00045 1.23589 100 C 4 dxy Ryd( 4d) 0.00006 3.08656 101 C 4 dxz Ryd( 3d) 0.00031 1.27017 102 C 4 dxz Ryd( 4d) 0.00015 3.10687 103 C 4 dyz Ryd( 3d) 0.00090 2.04031 104 C 4 dyz Ryd( 4d) 0.00076 3.66315 105 C 4 dx2y2 Ryd( 3d) 0.00152 1.70528 106 C 4 dx2y2 Ryd( 4d) 0.00017 3.44361 107 C 4 dz2 Ryd( 3d) 0.00095 2.12474 108 C 4 dz2 Ryd( 4d) 0.00031 3.55453 109 C 5 S Cor( 1S) 1.99876 -10.11175 110 C 5 S Val( 2S) 0.87748 -0.18858 111 C 5 S Ryd( 3S) 0.00063 1.05024 112 C 5 S Ryd( 4S) 0.00021 1.89559 113 C 5 S Ryd( 5S) 0.00001 20.16976 114 C 5 px Val( 2p) 1.07214 -0.15849 115 C 5 px Ryd( 4p) 0.00059 0.56424 116 C 5 px Ryd( 3p) 0.00038 0.38378 117 C 5 px Ryd( 5p) 0.00005 2.64376 118 C 5 py Val( 2p) 1.11287 -0.10689 119 C 5 py Ryd( 4p) 0.00727 1.36859 120 C 5 py Ryd( 3p) 0.00049 0.40555 121 C 5 py Ryd( 5p) 0.00015 3.28508 122 C 5 pz Val( 2p) 0.84663 -0.08840 123 C 5 pz Ryd( 4p) 0.00662 0.88191 124 C 5 pz Ryd( 3p) 0.00014 0.57909 125 C 5 pz Ryd( 5p) 0.00011 3.37295 126 C 5 dxy Ryd( 3d) 0.00037 1.30042 127 C 5 dxy Ryd( 4d) 0.00023 3.17015 128 C 5 dxz Ryd( 3d) 0.00040 1.29666 129 C 5 dxz Ryd( 4d) 0.00009 3.15208 130 C 5 dyz Ryd( 3d) 0.00062 2.23720 131 C 5 dyz Ryd( 4d) 0.00055 3.83712 132 C 5 dx2y2 Ryd( 3d) 0.00136 2.03595 133 C 5 dx2y2 Ryd( 4d) 0.00031 3.32561 134 C 5 dz2 Ryd( 3d) 0.00106 1.73474 135 C 5 dz2 Ryd( 4d) 0.00068 3.69774 136 C 6 S Cor( 1S) 1.99903 -10.06152 137 C 6 S Val( 2S) 0.95165 -0.19664 138 C 6 S Ryd( 3S) 0.00155 0.97648 139 C 6 S Ryd( 4S) 0.00010 1.41648 140 C 6 S Ryd( 5S) 0.00001 21.28114 141 C 6 px Val( 2p) 0.95057 -0.13880 142 C 6 px Ryd( 4p) 0.00134 0.49560 143 C 6 px Ryd( 3p) 0.00040 0.30993 144 C 6 px Ryd( 5p) 0.00002 2.76065 145 C 6 py Val( 2p) 1.15436 -0.09266 146 C 6 py Ryd( 4p) 0.00599 0.97068 147 C 6 py Ryd( 3p) 0.00035 0.43706 148 C 6 py Ryd( 5p) 0.00012 3.44257 149 C 6 pz Val( 2p) 1.10474 -0.08687 150 C 6 pz Ryd( 4p) 0.00546 1.05806 151 C 6 pz Ryd( 3p) 0.00047 0.51841 152 C 6 pz Ryd( 5p) 0.00017 3.40448 153 C 6 dxy Ryd( 3d) 0.00045 1.23589 154 C 6 dxy Ryd( 4d) 0.00006 3.08656 155 C 6 dxz Ryd( 3d) 0.00031 1.27017 156 C 6 dxz Ryd( 4d) 0.00015 3.10687 157 C 6 dyz Ryd( 3d) 0.00090 2.04031 158 C 6 dyz Ryd( 4d) 0.00076 3.66315 159 C 6 dx2y2 Ryd( 3d) 0.00152 1.70528 160 C 6 dx2y2 Ryd( 4d) 0.00017 3.44361 161 C 6 dz2 Ryd( 3d) 0.00095 2.12474 162 C 6 dz2 Ryd( 4d) 0.00031 3.55453 163 H 7 S Val( 1S) 0.75473 0.03879 164 H 7 S Ryd( 2S) 0.00097 1.22530 165 H 7 S Ryd( 3S) 0.00016 1.71569 166 H 7 px Ryd( 2p) 0.00017 1.93766 167 H 7 py Ryd( 2p) 0.00028 2.80066 168 H 7 pz Ryd( 2p) 0.00018 2.70394 169 N 8 S Cor( 1S) 1.99944 -14.41437 170 N 8 S Val( 2S) 1.09184 -0.53682 171 N 8 S Ryd( 4S) 0.00444 1.25782 172 N 8 S Ryd( 3S) 0.00047 0.91643 173 N 8 S Ryd( 5S) 0.00001 35.27851 174 N 8 px Val( 2p) 1.15729 -0.32864 175 N 8 px Ryd( 4p) 0.00153 0.66559 176 N 8 px Ryd( 3p) 0.00033 0.54959 177 N 8 px Ryd( 5p) 0.00004 3.64415 178 N 8 py Val( 2p) 1.00073 -0.27713 179 N 8 py Ryd( 4p) 0.01812 1.12866 180 N 8 py Ryd( 3p) 0.00022 0.59486 181 N 8 py Ryd( 5p) 0.00004 4.50945 182 N 8 pz Val( 2p) 1.20212 -0.31178 183 N 8 pz Ryd( 4p) 0.01066 0.94728 184 N 8 pz Ryd( 3p) 0.00120 0.63954 185 N 8 pz Ryd( 5p) 0.00005 4.30691 186 N 8 dxy Ryd( 3d) 0.00464 1.87116 187 N 8 dxy Ryd( 4d) 0.00001 4.43366 188 N 8 dxz Ryd( 3d) 0.00104 1.74694 189 N 8 dxz Ryd( 4d) 0.00001 4.44606 190 N 8 dyz Ryd( 3d) 0.00386 2.49747 191 N 8 dyz Ryd( 4d) 0.00022 5.06928 192 N 8 dx2y2 Ryd( 3d) 0.00274 2.24796 193 N 8 dx2y2 Ryd( 4d) 0.00012 4.73232 194 N 8 dz2 Ryd( 3d) 0.00273 2.15171 195 N 8 dz2 Ryd( 4d) 0.00008 4.83661 196 O 9 S Cor( 1S) 1.99979 -18.95304 197 O 9 S Val( 2S) 1.74830 -0.91262 198 O 9 S Ryd( 3S) 0.00148 1.41443 199 O 9 S Ryd( 4S) 0.00016 1.96840 200 O 9 S Ryd( 5S) 0.00000 49.36954 201 O 9 px Val( 2p) 1.44631 -0.29162 202 O 9 px Ryd( 3p) 0.00155 0.56553 203 O 9 px Ryd( 4p) 0.00020 0.83951 204 O 9 px Ryd( 5p) 0.00000 4.93910 205 O 9 py Val( 2p) 1.40339 -0.27919 206 O 9 py Ryd( 3p) 0.00227 0.67838 207 O 9 py Ryd( 4p) 0.00016 0.97957 208 O 9 py Ryd( 5p) 0.00007 5.34231 209 O 9 pz Val( 2p) 1.76483 -0.29800 210 O 9 pz Ryd( 3p) 0.00238 0.73994 211 O 9 pz Ryd( 4p) 0.00016 0.90734 212 O 9 pz Ryd( 5p) 0.00002 5.18858 213 O 9 dxy Ryd( 3d) 0.00275 1.81516 214 O 9 dxy Ryd( 4d) 0.00002 6.82580 215 O 9 dxz Ryd( 3d) 0.00130 1.64558 216 O 9 dxz Ryd( 4d) 0.00002 6.69068 217 O 9 dyz Ryd( 3d) 0.00360 2.08576 218 O 9 dyz Ryd( 4d) 0.00002 7.00391 219 O 9 dx2y2 Ryd( 3d) 0.00296 1.99151 220 O 9 dx2y2 Ryd( 4d) 0.00003 6.91985 221 O 9 dz2 Ryd( 3d) 0.00242 1.85052 222 O 9 dz2 Ryd( 4d) 0.00003 6.86855 223 O 10 S Cor( 1S) 1.99979 -18.95304 224 O 10 S Val( 2S) 1.74830 -0.91262 225 O 10 S Ryd( 3S) 0.00148 1.41443 226 O 10 S Ryd( 4S) 0.00016 1.96840 227 O 10 S Ryd( 5S) 0.00000 49.36954 228 O 10 px Val( 2p) 1.44631 -0.29162 229 O 10 px Ryd( 3p) 0.00155 0.56553 230 O 10 px Ryd( 4p) 0.00020 0.83951 231 O 10 px Ryd( 5p) 0.00000 4.93910 232 O 10 py Val( 2p) 1.40339 -0.27919 233 O 10 py Ryd( 3p) 0.00227 0.67838 234 O 10 py Ryd( 4p) 0.00016 0.97957 235 O 10 py Ryd( 5p) 0.00007 5.34231 236 O 10 pz Val( 2p) 1.76483 -0.29800 237 O 10 pz Ryd( 3p) 0.00238 0.73994 238 O 10 pz Ryd( 4p) 0.00016 0.90734 239 O 10 pz Ryd( 5p) 0.00002 5.18858 240 O 10 dxy Ryd( 3d) 0.00275 1.81516 241 O 10 dxy Ryd( 4d) 0.00002 6.82580 242 O 10 dxz Ryd( 3d) 0.00130 1.64558 243 O 10 dxz Ryd( 4d) 0.00002 6.69068 244 O 10 dyz Ryd( 3d) 0.00360 2.08576 245 O 10 dyz Ryd( 4d) 0.00002 7.00391 246 O 10 dx2y2 Ryd( 3d) 0.00296 1.99151 247 O 10 dx2y2 Ryd( 4d) 0.00003 6.91985 248 O 10 dz2 Ryd( 3d) 0.00242 1.85052 249 O 10 dz2 Ryd( 4d) 0.00003 6.86855 250 H 11 S Val( 1S) 0.75473 0.03879 251 H 11 S Ryd( 2S) 0.00097 1.22530 252 H 11 S Ryd( 3S) 0.00016 1.71569 253 H 11 px Ryd( 2p) 0.00017 1.93766 254 H 11 py Ryd( 2p) 0.00028 2.80066 255 H 11 pz Ryd( 2p) 0.00018 2.70394 256 H 12 S Val( 1S) 0.78401 0.02597 257 H 12 S Ryd( 2S) 0.00043 1.01404 258 H 12 S Ryd( 3S) 0.00015 2.01410 259 H 12 px Ryd( 2p) 0.00020 1.89291 260 H 12 py Ryd( 2p) 0.00031 2.78356 261 H 12 pz Ryd( 2p) 0.00013 2.62969 262 H 13 S Val( 1S) 0.78686 0.02401 263 H 13 S Ryd( 2S) 0.00044 1.00957 264 H 13 S Ryd( 3S) 0.00015 1.98591 265 H 13 px Ryd( 2p) 0.00020 1.89100 266 H 13 py Ryd( 2p) 0.00005 2.52807 267 H 13 pz Ryd( 2p) 0.00041 2.86911 268 H 14 S Val( 1S) 0.78401 0.02597 269 H 14 S Ryd( 2S) 0.00043 1.01404 270 H 14 S Ryd( 3S) 0.00015 2.01410 271 H 14 px Ryd( 2p) 0.00020 1.89291 272 H 14 py Ryd( 2p) 0.00031 2.78356 273 H 14 pz Ryd( 2p) 0.00013 2.62969 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom N 8 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.19619 1.99916 4.17756 0.01947 6.19619 C 2 -0.16952 1.99915 4.15043 0.01994 6.16952 C 3 -0.19619 1.99916 4.17756 0.01947 6.19619 C 4 -0.18193 1.99903 4.16133 0.02157 6.18193 C 5 0.06980 1.99876 3.90913 0.02232 5.93020 C 6 -0.18193 1.99903 4.16133 0.02157 6.18193 H 7 0.24350 0.00000 0.75473 0.00177 0.75650 N 8 0.49600 1.99944 4.45198 0.05257 6.50400 O 9 -0.38423 1.99979 6.36283 0.02161 8.38423 O 10 -0.38423 1.99979 6.36283 0.02161 8.38423 H 11 0.24350 0.00000 0.75473 0.00177 0.75650 H 12 0.21476 0.00000 0.78401 0.00122 0.78524 H 13 0.21189 0.00000 0.78686 0.00125 0.78811 H 14 0.21476 0.00000 0.78401 0.00122 0.78524 ======================================================================= * Total * -0.00000 17.99332 45.77932 0.22737 64.00000 Natural Population -------------------------------------------------------- Core 17.99332 ( 99.9629% of 18) Valence 45.77932 ( 99.5203% of 46) Natural Minimal Basis 63.77263 ( 99.6447% of 64) Natural Rydberg Basis 0.22737 ( 0.3553% of 64) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 2 [core]2S( 0.96)2p( 3.19)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.21)4p( 0.01) C 5 [core]2S( 0.88)2p( 3.03)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.21)4p( 0.01) H 7 1S( 0.75) N 8 [core]2S( 1.09)2p( 3.36)3d( 0.02)4p( 0.03) O 9 [core]2S( 1.75)2p( 4.61)3p( 0.01)3d( 0.01) O 10 [core]2S( 1.75)2p( 4.61)3p( 0.01)3d( 0.01) H 11 1S( 0.75) H 12 1S( 0.78) 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 59.98075 4.01925 9 15 0 8 4 5 0.50 2(2) 1.90 59.98075 4.01925 9 15 0 8 4 5 0.50 3(1) 1.80 59.98075 4.01925 9 15 0 8 4 5 0.50 4(2) 1.80 59.98075 4.01925 9 15 0 8 4 5 0.50 5(1) 1.70 59.98075 4.01925 9 15 0 8 4 5 0.50 6(2) 1.70 59.98075 4.01925 9 15 0 8 4 5 0.50 7(1) 1.60 61.84992 2.15008 9 18 0 5 1 5 0.50 8(2) 1.60 61.84992 2.15008 9 18 0 5 1 5 0.50 9(1) 1.50 61.84992 2.15008 9 18 0 5 1 5 0.50 10(2) 1.50 61.84992 2.15008 9 18 0 5 1 5 0.50 11(1) 1.60 61.84992 2.15008 9 18 0 5 1 5 0.50 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 17.99333 ( 99.963% of 18) Valence Lewis 43.85659 ( 95.340% of 46) ================== ============================ Total Lewis 61.84992 ( 96.641% of 64) ----------------------------------------------------- Valence non-Lewis 2.00752 ( 3.137% of 64) Rydberg non-Lewis 0.14255 ( 0.223% of 64) ================== ============================ Total non-Lewis 2.15008 ( 3.359% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97980) BD ( 1) C 1 - C 2 ( 50.06%) 0.7076* C 1 s( 35.76%)p 1.79( 64.13%)d 0.00( 0.11%) 0.0000 0.5978 -0.0138 -0.0002 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.6803 0.0037 -0.0124 0.0004 -0.4201 0.0442 0.0020 0.0013 -0.0000 -0.0000 -0.0000 0.0000 -0.0118 -0.0099 -0.0292 0.0013 0.0005 -0.0051 ( 49.94%) 0.7067* C 2 s( 35.68%)p 1.80( 64.21%)d 0.00( 0.11%) 0.0000 0.5972 -0.0122 -0.0006 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.7059 0.0363 0.0081 0.0008 0.3764 0.0261 -0.0096 0.0014 0.0000 0.0000 -0.0000 -0.0000 -0.0173 -0.0085 -0.0248 0.0005 0.0088 -0.0078 2. (1.63603) BD ( 2) C 1 - C 2 ( 51.27%) 0.7160* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9996 0.0154 0.0146 0.0025 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0168 0.0052 0.0045 -0.0022 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 ( 48.73%) 0.6981* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9996 0.0163 0.0151 0.0031 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0059 -0.0051 0.0173 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 3. (1.97521) BD ( 1) C 1 - C 6 ( 49.47%) 0.7033* C 1 s( 35.41%)p 1.82( 64.48%)d 0.00( 0.11%) 0.0001 0.5950 -0.0098 -0.0004 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0280 0.0405 -0.0050 0.0018 0.8012 -0.0176 -0.0123 0.0012 -0.0000 -0.0000 -0.0000 0.0000 0.0055 -0.0020 -0.0138 0.0088 0.0279 0.0079 ( 50.53%) 0.7109* C 6 s( 36.15%)p 1.76( 63.75%)d 0.00( 0.11%) -0.0001 0.6010 -0.0172 0.0022 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0412 -0.0060 0.0007 -0.7968 0.0141 0.0109 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0081 0.0015 -0.0142 0.0076 0.0260 0.0091 4. (1.97909) BD ( 1) C 1 - H 14 ( 60.79%) 0.7797* C 1 s( 28.71%)p 2.48( 71.25%)d 0.00( 0.04%) 0.0004 -0.5355 -0.0195 -0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.7306 0.0143 0.0018 -0.0015 0.4224 0.0073 0.0018 -0.0009 0.0000 0.0000 0.0000 -0.0000 -0.0147 -0.0086 0.0102 0.0061 0.0029 0.0029 ( 39.21%) 0.6262* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 0.0000 -0.0177 -0.0099 5. (1.97980) BD ( 1) C 2 - C 3 ( 49.94%) 0.7067* C 2 s( 35.68%)p 1.80( 64.21%)d 0.00( 0.11%) 0.0000 0.5972 -0.0122 -0.0006 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.7059 -0.0363 -0.0081 -0.0008 0.3764 0.0261 -0.0096 0.0014 0.0000 0.0000 -0.0000 -0.0000 0.0173 0.0085 -0.0248 0.0005 0.0088 -0.0078 ( 50.06%) 0.7076* C 3 s( 35.76%)p 1.79( 64.13%)d 0.00( 0.11%) 0.0000 0.5978 -0.0138 -0.0002 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.6803 -0.0037 0.0124 -0.0004 -0.4201 0.0442 0.0020 0.0013 0.0000 0.0000 0.0000 0.0000 0.0118 0.0099 -0.0292 0.0013 0.0005 -0.0051 6. (1.97954) BD ( 1) C 2 - H 13 ( 60.65%) 0.7788* C 2 s( 28.52%)p 2.50( 71.43%)d 0.00( 0.05%) 0.0004 -0.5337 -0.0200 -0.0010 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8450 0.0172 0.0031 -0.0014 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0018 -0.0016 -0.0180 -0.0111 ( 39.35%) 0.6273* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 -0.0009 0.0000 -0.0000 -0.0207 7. (1.97521) BD ( 1) C 3 - C 4 ( 49.47%) 0.7033* C 3 s( 35.41%)p 1.82( 64.48%)d 0.00( 0.11%) 0.0001 0.5950 -0.0098 -0.0004 0.0006 0.0000 0.0000 0.0000 0.0000 0.0280 -0.0405 0.0050 -0.0018 0.8012 -0.0176 -0.0123 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0055 0.0020 -0.0138 0.0088 0.0279 0.0079 ( 50.53%) 0.7109* C 4 s( 36.15%)p 1.76( 63.75%)d 0.00( 0.11%) -0.0001 0.6010 -0.0172 0.0022 0.0002 0.0000 0.0000 0.0000 0.0000 0.0228 -0.0412 0.0060 -0.0007 -0.7968 0.0141 0.0109 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0081 -0.0015 -0.0142 0.0076 0.0260 0.0091 8. (1.64574) BD ( 2) C 3 - C 4 ( 51.55%) 0.7180* 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 0.9995 0.0175 0.0164 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0116 -0.0007 0.0135 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 48.45%) 0.6961* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0135 0.0167 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0153 0.0005 -0.0120 -0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.97909) BD ( 1) C 3 - H 12 ( 60.79%) 0.7797* C 3 s( 28.71%)p 2.48( 71.25%)d 0.00( 0.04%) -0.0004 0.5355 0.0195 0.0003 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7306 0.0143 0.0018 -0.0015 -0.4224 -0.0073 -0.0018 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0086 -0.0102 -0.0061 -0.0029 -0.0029 ( 39.21%) 0.6262* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 0.0000 -0.0177 0.0099 10. (1.97498) BD ( 1) C 4 - C 5 ( 48.91%) 0.6994* C 4 s( 34.31%)p 1.91( 65.54%)d 0.00( 0.15%) 0.0001 0.5857 -0.0104 -0.0030 0.0006 0.0000 0.0000 0.0000 0.0000 -0.6898 -0.0054 0.0113 -0.0028 0.4225 -0.0295 -0.0037 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.0100 -0.0329 0.0006 0.0035 -0.0067 ( 51.09%) 0.7147* C 5 s( 38.15%)p 1.62( 61.78%)d 0.00( 0.07%) -0.0001 0.6176 -0.0008 -0.0034 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7068 -0.0143 -0.0076 -0.0010 -0.3429 -0.0196 0.0047 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.0100 -0.0226 -0.0005 0.0010 -0.0079 11. (1.97525) BD ( 1) C 4 - H 11 ( 62.21%) 0.7887* C 4 s( 29.40%)p 2.40( 70.56%)d 0.00( 0.04%) -0.0003 0.5418 0.0219 0.0008 -0.0007 0.0000 0.0000 0.0000 0.0000 0.7222 0.0085 0.0037 -0.0023 0.4288 0.0074 -0.0017 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0113 0.0106 -0.0119 -0.0046 0.0015 -0.0026 ( 37.79%) 0.6148* H 11 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 0.0008 0.0000 -0.0168 -0.0134 12. (1.97498) BD ( 1) C 5 - C 6 ( 51.09%) 0.7147* C 5 s( 38.15%)p 1.62( 61.78%)d 0.00( 0.07%) -0.0001 0.6176 -0.0008 -0.0034 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.7068 0.0143 0.0076 0.0010 -0.3429 -0.0196 0.0047 0.0001 0.0000 0.0000 0.0000 0.0000 0.0081 0.0100 -0.0226 -0.0005 0.0010 -0.0079 ( 48.91%) 0.6994* C 6 s( 34.31%)p 1.91( 65.54%)d 0.00( 0.15%) 0.0001 0.5857 -0.0104 -0.0030 0.0006 0.0000 0.0000 0.0000 0.0000 0.6898 0.0054 -0.0113 0.0028 0.4225 -0.0295 -0.0037 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0148 0.0100 -0.0329 0.0006 0.0035 -0.0067 13. (1.64605) BD ( 2) C 5 - C 6 ( 54.77%) 0.7401* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0072 0.0107 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0064 -0.0055 -0.0047 -0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 45.23%) 0.6725* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0068 0.0145 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0221 0.0050 -0.0015 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.98801) BD ( 1) C 5 - N 8 ( 36.91%) 0.6076* C 5 s( 23.57%)p 3.24( 76.33%)d 0.00( 0.11%) -0.0002 0.4853 -0.0058 0.0100 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8736 0.0007 -0.0000 -0.0049 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0029 0.0014 0.0290 0.0144 ( 63.09%) 0.7943* N 8 s( 35.99%)p 1.78( 63.95%)d 0.00( 0.06%) 0.0001 0.5986 0.0399 0.0009 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.7990 -0.0267 -0.0185 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0092 -0.0012 0.0225 0.0019 15. (1.97525) BD ( 1) C 6 - H 7 ( 62.21%) 0.7887* C 6 s( 29.40%)p 2.40( 70.56%)d 0.00( 0.04%) 0.0003 -0.5418 -0.0219 -0.0008 0.0007 0.0000 0.0000 0.0000 0.0000 0.7222 0.0085 0.0037 -0.0023 -0.4288 -0.0074 0.0017 0.0039 0.0000 0.0000 0.0000 0.0000 0.0113 0.0106 0.0119 0.0046 -0.0015 0.0026 ( 37.79%) 0.6148* H 7 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 -0.0008 0.0000 -0.0168 0.0134 16. (1.99573) BD ( 1) N 8 - O 9 ( 48.98%) 0.6999* N 8 s( 31.92%)p 2.13( 67.99%)d 0.00( 0.09%) 0.0001 0.5644 -0.0256 -0.0013 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.7058 0.0363 -0.0057 0.0023 0.4226 -0.0429 -0.0023 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0228 -0.0063 -0.0176 -0.0057 -0.0050 -0.0017 ( 51.02%) 0.7143* O 9 s( 24.90%)p 3.00( 74.67%)d 0.02( 0.42%) 0.0000 0.4986 -0.0217 0.0042 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7662 -0.0338 -0.0084 0.0009 -0.3980 0.0094 0.0060 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0470 -0.0029 -0.0428 -0.0033 -0.0120 -0.0011 17. (1.99573) BD ( 1) N 8 - O 10 ( 48.98%) 0.6999* N 8 s( 31.92%)p 2.13( 67.99%)d 0.00( 0.09%) 0.0001 0.5644 -0.0256 -0.0013 -0.0007 0.0000 0.0000 0.0000 0.0000 0.7058 -0.0363 0.0057 -0.0023 0.4226 -0.0429 -0.0023 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0228 0.0063 -0.0176 -0.0057 -0.0050 -0.0017 ( 51.02%) 0.7143* O 10 s( 24.90%)p 3.00( 74.67%)d 0.02( 0.42%) 0.0000 0.4986 -0.0217 0.0042 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7662 0.0338 0.0084 -0.0009 -0.3980 0.0094 0.0060 0.0002 0.0000 0.0000 0.0000 0.0000 0.0470 0.0029 -0.0428 -0.0033 -0.0120 -0.0011 18. (1.98651) BD ( 2) N 8 - O 10 ( 39.26%) 0.6266* N 8 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0341 -0.0171 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0424 -0.0009 0.0161 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 60.74%) 0.7793* O 10 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0080 0.0121 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0455 -0.0014 -0.0292 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99916) CR ( 1) C 1 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 -0.0003 -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 20. (1.99915) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0004 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99916) CR ( 1) C 3 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 0.0003 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 22. (1.99903) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 23. (1.99876) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 24. (1.99903) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -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 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 25. (1.99944) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99979) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 27. (1.99979) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 28. (1.98151) LP ( 1) O 9 s( 74.97%)p 0.33( 25.00%)d 0.00( 0.03%) -0.0003 0.8658 0.0075 -0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 -0.4232 0.0061 0.0018 -0.0012 0.2662 -0.0012 0.0012 0.0006 0.0000 0.0000 0.0000 0.0000 0.0133 0.0001 0.0118 0.0009 -0.0003 0.0002 29. (1.90058) LP ( 2) O 9 s( 0.13%)p99.99( 99.68%)d 1.43( 0.19%) -0.0001 0.0357 -0.0081 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.4785 -0.0100 0.0020 0.0020 -0.8761 -0.0102 0.0014 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0196 0.0003 0.0200 -0.0020 0.0335 -0.0019 30. (1.45042) LP ( 3) O 9 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0063 0.0095 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0431 -0.0004 -0.0290 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.98151) LP ( 1) O 10 s( 74.97%)p 0.33( 25.00%)d 0.00( 0.03%) -0.0003 0.8658 0.0075 -0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.4232 -0.0061 -0.0018 0.0012 0.2662 -0.0012 0.0012 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0133 -0.0001 0.0118 0.0009 -0.0003 0.0002 32. (1.90058) LP ( 2) O 10 s( 0.13%)p99.99( 99.68%)d 1.43( 0.19%) -0.0001 0.0357 -0.0081 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.4785 0.0100 -0.0020 -0.0020 -0.8761 -0.0102 0.0014 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.0196 -0.0003 0.0200 -0.0020 0.0335 -0.0019 33. (0.00627) RY*( 1) C 1 s( 0.42%)p99.99( 88.15%)d26.95( 11.43%) 0.0000 -0.0209 0.0597 0.0122 0.0095 -0.0000 -0.0000 -0.0000 -0.0000 -0.0266 0.8067 -0.0564 0.0224 -0.0161 0.4735 -0.0334 0.0272 -0.0000 -0.0000 -0.0000 0.0000 0.1038 -0.2627 0.0219 0.0576 -0.0872 0.1521 34. (0.00213) RY*( 2) C 1 s( 0.39%)p99.99( 99.34%)d 0.69( 0.27%) 0.0000 0.0012 0.0538 0.0199 0.0251 -0.0000 -0.0000 -0.0000 -0.0000 0.0241 0.4888 -0.0522 -0.1103 -0.0408 -0.8284 0.0959 0.2046 -0.0000 -0.0000 -0.0000 0.0000 -0.0396 0.0281 -0.0075 0.0024 -0.0107 0.0127 35. (0.00081) RY*( 3) C 1 s( 0.00%)p 1.00( 76.82%)d 0.30( 23.18%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0086 0.8422 0.2057 0.1288 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.4400 0.0811 -0.0876 0.1547 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 36. (0.00069) RY*( 4) C 1 s( 18.18%)p 2.11( 38.42%)d 2.39( 43.40%) 0.0000 0.0022 0.4206 -0.0670 0.0200 -0.0000 -0.0000 -0.0000 -0.0000 0.0075 0.0334 0.3247 -0.1747 -0.0006 0.0727 -0.4655 0.1583 -0.0000 -0.0000 -0.0000 0.0000 -0.3787 0.4020 -0.0508 0.1690 -0.0825 0.3017 37. (0.00057) RY*( 5) C 1 s( 34.65%)p 0.55( 19.18%)d 1.33( 46.17%) -0.0000 0.0088 0.5870 -0.0403 -0.0150 0.0000 -0.0000 -0.0000 -0.0000 0.0072 0.0873 -0.1130 -0.0745 0.0085 0.0968 0.3357 -0.2090 -0.0000 -0.0000 -0.0000 0.0000 -0.2905 0.0858 0.3095 -0.2961 0.2631 -0.3423 38. (0.00033) RY*( 6) C 1 s( 0.00%)p 1.00( 1.64%)d60.00( 98.36%) 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0045 -0.1147 0.0562 0.0080 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.2329 -0.3719 0.7395 0.4943 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 39. (0.00017) RY*( 7) C 1 s( 41.03%)p 0.46( 18.98%)d 0.97( 40.00%) 0.0000 -0.0072 0.5196 0.3701 -0.0571 -0.0000 -0.0000 -0.0000 -0.0000 0.0147 -0.1877 -0.1614 -0.2879 0.0036 -0.0953 -0.1469 -0.1212 -0.0000 -0.0000 -0.0000 0.0000 0.3550 -0.4033 -0.2406 0.1786 0.0898 0.1159 40. (0.00012) RY*( 8) C 1 s( 43.43%)p 0.05( 1.98%)d 1.26( 54.59%) 0.0000 -0.0122 -0.2891 0.5920 0.0048 -0.0000 -0.0000 -0.0000 -0.0000 -0.0256 0.0431 -0.1187 -0.0103 -0.0090 0.0448 -0.0237 -0.0217 -0.0000 -0.0000 -0.0000 0.0000 -0.6198 -0.1282 -0.1730 0.0373 0.3339 0.0503 41. (0.00009) RY*( 9) C 1 s( 13.28%)p 0.94( 12.53%)d 5.59( 74.19%) 42. (0.00007) RY*(10) C 1 s( 0.00%)p 1.00( 25.67%)d 2.90( 74.33%) 43. (0.00005) RY*(11) C 1 s( 3.25%)p17.18( 55.80%)d12.61( 40.95%) 44. (0.00003) RY*(12) C 1 s( 16.36%)p 4.76( 77.81%)d 0.36( 5.84%) 45. (0.00001) RY*(13) C 1 s( 13.80%)p 5.84( 80.61%)d 0.41( 5.59%) 46. (0.00000) RY*(14) C 1 s( 0.00%)p 1.00( 2.58%)d37.81( 97.42%) 47. (0.00000) RY*(15) C 1 s( 85.81%)p 0.12( 10.38%)d 0.04( 3.81%) 48. (0.00001) RY*(16) C 1 s( 0.72%)p42.22( 30.27%)d96.26( 69.01%) 49. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 93.74%)d 0.07( 6.26%) 50. (0.00001) RY*(18) C 1 s( 26.54%)p 0.47( 12.36%)d 2.30( 61.09%) 51. (0.00001) RY*(19) C 1 s( 1.15%)p32.07( 36.98%)d53.66( 61.87%) 52. (0.00000) RY*(20) C 1 s( 1.12%)p15.52( 17.36%)d72.89( 81.52%) 53. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 89.53%)d 0.12( 10.47%) 54. (0.00000) RY*(22) C 1 s( 0.00%)p 1.00( 10.06%)d 8.94( 89.94%) 55. (0.00636) RY*( 1) C 2 s( 1.26%)p72.00( 90.81%)d 6.28( 7.93%) 0.0000 -0.0205 0.1058 -0.0290 0.0127 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0322 0.9489 -0.0739 0.0359 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0652 -0.1565 0.0147 -0.2243 56. (0.00222) RY*( 2) C 2 s( 0.00%)p 1.00( 99.11%)d 0.01( 0.89%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0476 0.9628 -0.0440 -0.2449 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0725 -0.0602 0.0000 -0.0000 0.0000 -0.0000 57. (0.00102) RY*( 3) C 2 s( 43.44%)p 0.04( 1.93%)d 1.26( 54.63%) -0.0000 0.0065 0.6568 -0.0413 0.0355 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0106 0.0772 0.0794 -0.0834 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.2724 0.1438 -0.5495 0.3866 58. (0.00070) RY*( 4) C 2 s( 0.00%)p 1.00( 47.22%)d 1.12( 52.78%) -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0010 -0.0894 0.6498 -0.2047 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.3718 -0.6242 -0.0000 0.0000 -0.0000 0.0000 59. (0.00067) RY*( 5) C 2 s( 0.00%)p 1.00( 73.65%)d 0.36( 26.35%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0081 0.8333 0.1630 0.1243 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0660 0.0572 -0.4720 0.1817 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 60. (0.00037) RY*( 6) C 2 s( 0.00%)p 1.00( 0.57%)d99.99( 99.43%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0085 -0.0730 -0.0142 -0.0109 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.7531 0.6521 0.0415 -0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 61. (0.00016) RY*( 7) C 2 s( 47.85%)p 0.40( 19.21%)d 0.69( 32.93%) -0.0000 -0.0105 0.3997 0.5639 -0.0278 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0045 -0.1577 -0.2961 -0.2821 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.2607 -0.1686 0.1822 -0.4469 62. (0.00012) RY*( 8) C 2 s( 42.51%)p 0.11( 4.74%)d 1.24( 52.75%) -0.0000 0.0173 0.5323 -0.3528 -0.1304 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0336 -0.1295 -0.0351 -0.1682 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6477 -0.1075 0.3105 0.0033 63. (0.00004) RY*( 9) C 2 s( 0.00%)p 1.00( 54.25%)d 0.84( 45.75%) 64. (0.00003) RY*(10) C 2 s( 15.00%)p 1.72( 25.84%)d 3.94( 59.16%) 65. (0.00002) RY*(11) C 2 s( 0.00%)p 1.00( 53.17%)d 0.88( 46.83%) 66. (0.00002) RY*(12) C 2 s( 16.81%)p 3.01( 50.57%)d 1.94( 32.62%) 67. (0.00000) RY*(13) C 2 s( 0.00%)p 1.00( 99.32%)d 0.01( 0.68%) 68. (0.00001) RY*(14) C 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00000) RY*(15) C 2 s( 0.00%)p 1.00( 24.32%)d 3.11( 75.68%) 70. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 2.56%)d38.12( 97.44%) 71. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 72. (0.00001) RY*(18) C 2 s( 0.00%)p 1.00( 46.33%)d 1.16( 53.67%) 73. (0.00000) RY*(19) C 2 s( 92.84%)p 0.01( 1.19%)d 0.06( 5.97%) 74. (0.00000) RY*(20) C 2 s( 6.17%)p 0.14( 0.85%)d15.06( 92.98%) 75. (0.00000) RY*(21) C 2 s( 9.31%)p 5.70( 53.04%)d 4.05( 37.65%) 76. (0.00000) RY*(22) C 2 s( 24.92%)p 2.08( 51.88%)d 0.93( 23.20%) 77. (0.00627) RY*( 1) C 3 s( 0.42%)p99.99( 88.15%)d26.95( 11.43%) 0.0000 -0.0209 0.0597 0.0122 0.0095 -0.0000 -0.0000 -0.0000 -0.0000 0.0266 -0.8067 0.0564 -0.0224 -0.0161 0.4735 -0.0334 0.0272 -0.0000 -0.0000 -0.0000 -0.0000 -0.1038 0.2627 0.0219 0.0576 -0.0872 0.1521 78. (0.00213) RY*( 2) C 3 s( 0.39%)p99.99( 99.34%)d 0.69( 0.27%) 0.0000 0.0012 0.0538 0.0199 0.0251 -0.0000 -0.0000 -0.0000 -0.0000 -0.0241 -0.4888 0.0522 0.1103 -0.0408 -0.8284 0.0959 0.2046 -0.0000 -0.0000 -0.0000 -0.0000 0.0396 -0.0281 -0.0075 0.0024 -0.0107 0.0127 79. (0.00078) RY*( 3) C 3 s( 0.00%)p 1.00( 77.95%)d 0.28( 22.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0122 0.8508 0.1977 0.1282 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4118 -0.1199 -0.1636 0.0992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 80. (0.00069) RY*( 4) C 3 s( 18.18%)p 2.11( 38.42%)d 2.39( 43.40%) -0.0000 0.0022 0.4206 -0.0670 0.0200 -0.0000 -0.0000 -0.0000 -0.0000 -0.0075 -0.0334 -0.3247 0.1747 -0.0006 0.0727 -0.4655 0.1583 -0.0000 -0.0000 -0.0000 -0.0000 0.3787 -0.4020 -0.0508 0.1690 -0.0825 0.3017 81. (0.00057) RY*( 5) C 3 s( 34.65%)p 0.55( 19.18%)d 1.33( 46.17%) -0.0000 0.0088 0.5870 -0.0403 -0.0150 0.0000 0.0000 0.0000 0.0000 -0.0072 -0.0873 0.1130 0.0745 0.0085 0.0968 0.3357 -0.2090 0.0000 0.0000 0.0000 0.0000 0.2905 -0.0858 0.3095 -0.2961 0.2631 -0.3423 82. (0.00034) RY*( 6) C 3 s( 0.00%)p 1.00( 0.72%)d99.99( 99.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 -0.0249 0.0776 0.0215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2785 0.3613 0.7256 0.5081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. (0.00017) RY*( 7) C 3 s( 41.03%)p 0.46( 18.98%)d 0.97( 40.00%) -0.0000 -0.0072 0.5196 0.3701 -0.0571 -0.0000 -0.0000 -0.0000 -0.0000 -0.0147 0.1877 0.1614 0.2879 0.0036 -0.0953 -0.1469 -0.1212 -0.0000 -0.0000 -0.0000 -0.0000 -0.3550 0.4033 -0.2406 0.1786 0.0898 0.1159 84. (0.00012) RY*( 8) C 3 s( 43.43%)p 0.05( 1.98%)d 1.26( 54.59%) 0.0000 -0.0122 -0.2891 0.5920 0.0048 0.0000 0.0000 0.0000 0.0000 0.0256 -0.0431 0.1187 0.0103 -0.0090 0.0448 -0.0237 -0.0217 0.0000 0.0000 0.0000 0.0000 0.6198 0.1282 -0.1730 0.0373 0.3339 0.0503 85. (0.00009) RY*( 9) C 3 s( 13.28%)p 0.94( 12.53%)d 5.59( 74.19%) 86. (0.00007) RY*(10) C 3 s( 0.00%)p 1.00( 25.46%)d 2.93( 74.54%) 87. (0.00005) RY*(11) C 3 s( 3.25%)p17.18( 55.80%)d12.61( 40.95%) 88. (0.00003) RY*(12) C 3 s( 16.36%)p 4.76( 77.81%)d 0.36( 5.84%) 89. (0.00001) RY*(13) C 3 s( 13.80%)p 5.84( 80.61%)d 0.41( 5.59%) 90. (0.00000) RY*(14) C 3 s( 0.00%)p 1.00( 3.20%)d30.25( 96.80%) 91. (0.00000) RY*(15) C 3 s( 85.81%)p 0.12( 10.39%)d 0.04( 3.81%) 92. (0.00001) RY*(16) C 3 s( 0.72%)p42.23( 30.27%)d96.30( 69.02%) 93. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 93.96%)d 0.06( 6.04%) 94. (0.00001) RY*(18) C 3 s( 26.54%)p 0.47( 12.37%)d 2.30( 61.09%) 95. (0.00001) RY*(19) C 3 s( 1.15%)p32.09( 36.98%)d53.69( 61.87%) 96. (0.00000) RY*(20) C 3 s( 1.12%)p15.52( 17.36%)d72.91( 81.52%) 97. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 88.45%)d 0.13( 11.55%) 98. (0.00000) RY*(22) C 3 s( 0.00%)p 1.00( 10.30%)d 8.71( 89.70%) 99. (0.00673) RY*( 1) C 4 s( 1.00%)p89.92( 90.34%)d 8.62( 8.66%) 0.0000 -0.0193 0.0959 -0.0062 0.0209 -0.0000 -0.0000 -0.0000 -0.0000 0.0235 -0.6782 0.0434 -0.0242 0.0084 -0.6634 0.0042 0.0114 -0.0000 -0.0000 -0.0000 -0.0000 0.0938 -0.2301 -0.0370 0.0635 -0.0968 0.1002 100. (0.00321) RY*( 2) C 4 s( 0.27%)p99.99( 96.71%)d11.07( 3.02%) -0.0000 -0.0103 -0.0266 0.0435 0.0046 -0.0000 -0.0000 -0.0000 -0.0000 -0.0122 -0.6483 0.1698 -0.0051 0.0377 0.7124 -0.0485 -0.0807 -0.0000 -0.0000 -0.0000 -0.0000 0.0385 -0.1205 0.1048 -0.0453 -0.0129 0.0317 101. (0.00148) RY*( 3) C 4 s( 0.00%)p 1.00( 85.26%)d 0.17( 14.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.8780 0.2803 0.0558 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2287 -0.0252 0.2546 -0.1721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 102. (0.00088) RY*( 4) C 4 s( 47.48%)p 0.09( 4.34%)d 1.01( 48.18%) -0.0000 0.0047 0.6881 -0.0198 0.0292 0.0000 0.0000 0.0000 0.0000 -0.0108 -0.1361 -0.0662 0.1003 -0.0090 -0.0028 0.0797 0.0623 0.0000 0.0000 0.0000 0.0000 -0.5691 0.3303 0.1374 -0.0787 0.1530 -0.0194 103. (0.00054) RY*( 5) C 4 s( 2.37%)p25.41( 60.17%)d15.82( 37.46%) -0.0000 -0.0017 0.1525 0.0174 -0.0105 -0.0000 -0.0000 -0.0000 -0.0000 0.0034 0.0728 0.2595 -0.1320 -0.0116 -0.0500 -0.6355 0.3243 -0.0000 -0.0000 -0.0000 -0.0000 0.0389 -0.2903 0.0796 -0.1849 0.3374 -0.3667 104. (0.00041) RY*( 6) C 4 s( 0.00%)p 1.00( 1.23%)d80.56( 98.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 -0.0261 -0.0354 0.1013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3449 -0.3071 0.7244 0.4997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 105. (0.00032) RY*( 7) C 4 s( 9.62%)p 6.38( 61.38%)d 3.01( 29.00%) 0.0000 -0.0008 -0.2030 0.2328 0.0287 0.0000 0.0000 0.0000 0.0000 0.0026 -0.0186 0.1257 -0.4028 0.0196 -0.0470 0.5378 0.3788 0.0000 0.0000 0.0000 0.0000 -0.0372 -0.0324 0.3390 -0.0745 0.4030 0.0685 106. (0.00018) RY*( 8) C 4 s( 37.01%)p 0.69( 25.38%)d 1.02( 37.61%) -0.0000 0.0023 0.5520 0.2483 -0.0614 0.0000 0.0000 0.0000 0.0000 -0.0166 0.2039 0.2763 -0.0221 -0.0129 0.1306 0.1943 0.2832 0.0000 0.0000 0.0000 0.0000 0.3208 -0.2613 -0.1967 0.1267 -0.3111 0.2311 107. (0.00015) RY*( 9) C 4 s( 2.91%)p 2.75( 8.00%)d30.63( 89.09%) -0.0000 0.0366 0.1477 -0.0461 0.0617 0.0000 0.0000 0.0000 0.0000 -0.0229 0.0622 -0.2480 0.0391 -0.0050 -0.0405 -0.0966 -0.0404 0.0000 0.0000 0.0000 0.0000 0.3522 0.0348 0.7534 -0.3234 -0.2939 0.0834 108. (0.00009) RY*(10) C 4 s( 39.40%)p 1.18( 46.39%)d 0.36( 14.22%) 109. (0.00008) RY*(11) C 4 s( 0.00%)p 1.00( 4.24%)d22.59( 95.76%) 110. (0.00007) RY*(12) C 4 s( 18.92%)p 2.07( 39.15%)d 2.22( 41.93%) 111. (0.00004) RY*(13) C 4 s( 0.00%)p 1.00( 90.52%)d 0.10( 9.48%) 112. (0.00003) RY*(14) C 4 s( 13.95%)p 1.50( 20.98%)d 4.67( 65.07%) 113. (0.00000) RY*(15) C 4 s( 0.00%)p 1.00( 95.38%)d 0.05( 4.62%) 114. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 14.16%)d 6.06( 85.84%) 115. (0.00000) RY*(17) C 4 s( 80.36%)p 0.06( 4.52%)d 0.19( 15.12%) 116. (0.00001) RY*(18) C 4 s( 16.34%)p 1.10( 17.90%)d 4.03( 65.76%) 117. (0.00001) RY*(19) C 4 s( 17.14%)p 2.55( 43.69%)d 2.29( 39.17%) 118. (0.00000) RY*(20) C 4 s( 0.34%)p12.36( 4.25%)d99.99( 95.40%) 119. (0.00001) RY*(21) C 4 s( 13.03%)p 5.91( 76.94%)d 0.77( 10.03%) 120. (0.00000) RY*(22) C 4 s( 0.00%)p 1.00( 9.25%)d 9.81( 90.75%) 121. (0.00711) RY*( 1) C 5 s( 0.00%)p 1.00( 99.03%)d 0.01( 0.97%) -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0190 0.9926 0.0046 -0.0681 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0291 -0.0942 0.0000 -0.0000 -0.0000 -0.0000 122. (0.00682) RY*( 2) C 5 s( 0.80%)p99.99( 89.70%)d11.83( 9.50%) -0.0000 -0.0172 0.0823 0.0306 -0.0047 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0146 -0.9456 0.0078 -0.0511 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1719 -0.2010 -0.0665 -0.1436 123. (0.00079) RY*( 3) C 5 s( 73.55%)p 0.07( 5.26%)d 0.29( 21.19%) 0.0000 0.0110 0.8543 -0.0742 0.0073 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0131 0.1655 -0.0773 0.1382 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0625 -0.0718 -0.1563 -0.4224 124. (0.00075) RY*( 4) C 5 s( 0.00%)p 1.00( 39.77%)d 1.51( 60.23%) -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 0.0498 0.5716 -0.2616 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5070 0.5876 -0.0000 0.0000 -0.0000 0.0000 125. (0.00065) RY*( 5) C 5 s( 0.00%)p 1.00( 78.65%)d 0.27( 21.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0033 0.7332 -0.4987 0.0158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0303 -0.0222 -0.3352 -0.3157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 126. (0.00063) RY*( 6) C 5 s( 5.67%)p 1.05( 5.95%)d15.58( 88.37%) 0.0000 0.0106 0.1727 0.1635 -0.0077 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0079 -0.0569 -0.2310 0.0537 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.1022 0.0628 -0.7157 0.5976 127. (0.00060) RY*( 7) C 5 s( 0.00%)p 1.00( 26.94%)d 2.71( 73.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.4410 0.2471 0.1178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4915 0.3535 0.5994 -0.0688 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 128. (0.00054) RY*( 8) C 5 s( 0.00%)p 1.00( 14.35%)d 5.97( 85.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0096 -0.3012 -0.2116 -0.0889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6519 0.4550 -0.4723 0.0374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 129. (0.00043) RY*( 9) C 5 s( 0.00%)p 1.00( 34.86%)d 1.87( 65.14%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0174 -0.0086 0.5869 0.0613 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7944 0.1423 0.0000 -0.0000 0.0000 -0.0000 130. (0.00016) RY*(10) C 5 s( 2.40%)p 8.98( 21.56%)d31.65( 76.04%) -0.0000 -0.0280 0.0472 0.1336 -0.0564 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0145 -0.2138 -0.1116 0.3965 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.8049 0.2641 0.1838 -0.0950 131. (0.00015) RY*(11) C 5 s( 45.16%)p 0.30( 13.58%)d 0.91( 41.26%) 0.0000 0.0042 0.2187 0.6353 -0.0129 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0271 0.0072 0.0625 0.3621 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.3337 -0.0365 0.4332 0.3350 132. (0.00010) RY*(12) C 5 s( 25.45%)p 1.48( 37.64%)d 1.45( 36.91%) 133. (0.00011) RY*(13) C 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0009 -0.0032 -0.0025 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5766 0.8170 -0.0054 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 134. (0.00007) RY*(14) C 5 s( 27.56%)p 1.81( 49.94%)d 0.82( 22.50%) 135. (0.00007) RY*(15) C 5 s( 0.00%)p 1.00( 94.36%)d 0.06( 5.64%) 136. (0.00002) RY*(16) C 5 s( 0.00%)p 1.00( 32.02%)d 2.12( 67.98%) 137. (0.00000) RY*(17) C 5 s( 15.09%)p 3.18( 47.96%)d 2.45( 36.95%) 138. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 98.75%)d 0.01( 1.25%) 139. (0.00001) RY*(19) C 5 s( 98.65%)p 0.00( 0.38%)d 0.01( 0.97%) 140. (0.00001) RY*(20) C 5 s( 5.80%)p 4.84( 28.10%)d11.39( 66.09%) 141. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 70.82%)d 0.41( 29.18%) 142. (0.00000) RY*(22) C 5 s( 0.00%)p 1.00( 10.50%)d 8.52( 89.50%) 143. (0.00673) RY*( 1) C 6 s( 1.00%)p89.92( 90.34%)d 8.62( 8.66%) 0.0000 -0.0193 0.0959 -0.0062 0.0209 -0.0000 -0.0000 -0.0000 -0.0000 -0.0235 0.6782 -0.0434 0.0242 0.0084 -0.6634 0.0042 0.0114 -0.0000 -0.0000 -0.0000 -0.0000 -0.0938 0.2301 -0.0370 0.0635 -0.0968 0.1002 144. (0.00321) RY*( 2) C 6 s( 0.27%)p99.99( 96.71%)d11.07( 3.02%) -0.0000 -0.0103 -0.0266 0.0435 0.0046 0.0000 0.0000 0.0000 0.0000 0.0122 0.6483 -0.1698 0.0051 0.0377 0.7124 -0.0485 -0.0807 0.0000 0.0000 0.0000 0.0000 -0.0385 0.1205 0.1048 -0.0453 -0.0129 0.0317 145. (0.00155) RY*( 3) C 6 s( 0.00%)p 1.00( 85.30%)d 0.17( 14.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.8794 0.2779 0.0503 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2517 0.0024 0.2032 -0.2057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 146. (0.00088) RY*( 4) C 6 s( 47.48%)p 0.09( 4.34%)d 1.01( 48.18%) -0.0000 0.0047 0.6881 -0.0198 0.0292 0.0000 0.0000 0.0000 0.0000 0.0108 0.1361 0.0662 -0.1003 -0.0090 -0.0028 0.0797 0.0623 0.0000 0.0000 0.0000 0.0000 0.5691 -0.3303 0.1374 -0.0787 0.1530 -0.0194 147. (0.00054) RY*( 5) C 6 s( 2.37%)p25.41( 60.17%)d15.82( 37.46%) -0.0000 -0.0017 0.1525 0.0174 -0.0105 -0.0000 -0.0000 -0.0000 -0.0000 -0.0034 -0.0728 -0.2595 0.1320 -0.0116 -0.0500 -0.6355 0.3243 -0.0000 -0.0000 -0.0000 -0.0000 -0.0389 0.2903 0.0796 -0.1849 0.3374 -0.3667 148. (0.00042) RY*( 6) C 6 s( 0.00%)p 1.00( 1.04%)d95.58( 98.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0095 0.0277 0.0118 0.0967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3416 0.3078 0.7421 0.4769 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 149. (0.00032) RY*( 7) C 6 s( 9.62%)p 6.38( 61.38%)d 3.01( 29.00%) 0.0000 -0.0008 -0.2030 0.2328 0.0287 0.0000 0.0000 0.0000 0.0000 -0.0026 0.0186 -0.1257 0.4028 0.0196 -0.0470 0.5378 0.3788 0.0000 0.0000 0.0000 0.0000 0.0372 0.0324 0.3390 -0.0745 0.4030 0.0685 150. (0.00018) RY*( 8) C 6 s( 37.01%)p 0.69( 25.38%)d 1.02( 37.61%) -0.0000 0.0023 0.5520 0.2483 -0.0614 -0.0000 -0.0000 -0.0000 -0.0000 0.0166 -0.2039 -0.2763 0.0221 -0.0129 0.1306 0.1943 0.2832 -0.0000 -0.0000 -0.0000 -0.0000 -0.3208 0.2613 -0.1967 0.1267 -0.3111 0.2311 151. (0.00015) RY*( 9) C 6 s( 2.91%)p 2.75( 8.00%)d30.63( 89.09%) -0.0000 0.0366 0.1477 -0.0461 0.0617 0.0000 0.0000 0.0000 0.0000 0.0229 -0.0622 0.2480 -0.0391 -0.0050 -0.0405 -0.0966 -0.0404 0.0000 0.0000 0.0000 0.0000 -0.3522 -0.0348 0.7534 -0.3234 -0.2939 0.0834 152. (0.00009) RY*(10) C 6 s( 39.40%)p 1.18( 46.39%)d 0.36( 14.22%) 153. (0.00008) RY*(11) C 6 s( 0.00%)p 1.00( 4.04%)d23.77( 95.96%) 154. (0.00007) RY*(12) C 6 s( 18.92%)p 2.07( 39.15%)d 2.22( 41.93%) 155. (0.00004) RY*(13) C 6 s( 0.00%)p 1.00( 90.89%)d 0.10( 9.11%) 156. (0.00003) RY*(14) C 6 s( 13.95%)p 1.50( 20.98%)d 4.67( 65.07%) 157. (0.00000) RY*(15) C 6 s( 0.00%)p 1.00( 97.68%)d 0.02( 2.32%) 158. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 14.47%)d 5.91( 85.53%) 159. (0.00000) RY*(17) C 6 s( 80.36%)p 0.06( 4.52%)d 0.19( 15.12%) 160. (0.00001) RY*(18) C 6 s( 16.34%)p 1.10( 17.90%)d 4.03( 65.76%) 161. (0.00001) RY*(19) C 6 s( 17.14%)p 2.55( 43.69%)d 2.29( 39.17%) 162. (0.00000) RY*(20) C 6 s( 0.34%)p12.36( 4.25%)d99.99( 95.40%) 163. (0.00001) RY*(21) C 6 s( 13.03%)p 5.91( 76.94%)d 0.77( 10.03%) 164. (0.00000) RY*(22) C 6 s( 0.00%)p 1.00( 6.64%)d14.05( 93.36%) 165. (0.00098) RY*( 1) H 7 s( 99.39%)p 0.01( 0.61%) -0.0026 0.9969 -0.0006 0.0000 0.0152 -0.0767 166. (0.00018) RY*( 2) H 7 s( 87.94%)p 0.14( 12.06%) 0.0058 0.0103 0.9377 0.0000 -0.3423 0.0588 167. (0.00017) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 168. (0.00004) RY*( 4) H 7 s( 11.81%)p 7.47( 88.19%) 169. (0.00004) RY*( 5) H 7 s( 0.91%)p99.99( 99.09%) 170. (0.01696) RY*( 1) N 8 s( 0.00%)p 1.00( 98.27%)d 0.02( 1.73%) 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0545 0.9882 0.0551 -0.0121 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1315 0.0028 0.0000 -0.0000 -0.0000 0.0000 171. (0.00957) RY*( 2) N 8 s( 6.82%)p 8.94( 60.96%)d 4.72( 32.22%) -0.0000 0.0478 0.1572 0.2028 -0.0078 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0408 0.7411 -0.2380 -0.0458 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.3895 -0.0331 0.4058 0.0682 172. (0.00674) RY*( 3) N 8 s( 0.00%)p 1.00( 0.28%)d99.99( 99.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0442 0.0284 -0.0033 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9972 -0.0241 0.0460 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 173. (0.00353) RY*( 4) N 8 s( 21.02%)p 1.62( 34.15%)d 2.13( 44.83%) -0.0000 0.0357 0.4458 -0.0947 -0.0345 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0072 0.5198 0.2661 -0.0192 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.5119 0.0367 -0.4299 -0.0124 174. (0.00317) RY*( 5) N 8 s( 0.00%)p 1.00( 2.62%)d37.13( 97.38%) -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0256 0.1272 0.0967 -0.0055 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9847 -0.0639 -0.0000 0.0000 -0.0000 -0.0000 175. (0.00135) RY*( 6) N 8 s( 0.00%)p 1.00( 32.14%)d 2.11( 67.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0315 0.5511 -0.0718 0.1077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0559 0.0020 0.8210 -0.0368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 176. (0.00051) RY*( 7) N 8 s( 16.74%)p 0.73( 12.18%)d 4.25( 71.08%) 0.0000 -0.0237 0.3325 -0.2260 -0.0725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0218 -0.1566 -0.3015 0.0770 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.4914 0.1590 0.6247 -0.2316 177. (0.00016) RY*( 8) N 8 s( 63.26%)p 0.26( 16.53%)d 0.32( 20.21%) -0.0000 -0.0133 0.7765 0.1651 0.0474 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0420 -0.3387 -0.0941 0.1999 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.3693 -0.1935 -0.1681 -0.0079 178. (0.00015) RY*( 9) N 8 s( 0.00%)p 1.00( 18.32%)d 4.46( 81.68%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0102 0.2935 0.3111 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0326 0.9032 -0.0000 0.0000 0.0000 -0.0000 179. (0.00009) RY*(10) N 8 s( 0.00%)p 1.00( 83.47%)d 0.20( 16.53%) 180. (0.00003) RY*(11) N 8 s( 0.00%)p 1.00( 68.35%)d 0.46( 31.65%) 181. (0.00004) RY*(12) N 8 s( 32.67%)p 1.25( 40.76%)d 0.81( 26.57%) 182. (0.00002) RY*(13) N 8 s( 31.09%)p 1.30( 40.53%)d 0.91( 28.38%) 183. (0.00002) RY*(14) N 8 s( 17.92%)p 3.28( 58.76%)d 1.30( 23.31%) 184. (0.00000) RY*(15) N 8 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 185. (0.00000) RY*(16) N 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 186. (0.00000) RY*(17) N 8 s( 98.10%)p 0.00( 0.15%)d 0.02( 1.76%) 187. (0.00000) RY*(18) N 8 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 188. (0.00000) RY*(19) N 8 s( 0.00%)p 1.00( 97.43%)d 0.03( 2.57%) 189. (0.00000) RY*(20) N 8 s( 0.92%)p 9.49( 8.76%)d97.83( 90.31%) 190. (0.00001) RY*(21) N 8 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 191. (0.00000) RY*(22) N 8 s( 11.64%)p 2.33( 27.17%)d 5.26( 61.19%) 192. (0.00324) RY*( 1) O 9 s( 13.30%)p 6.33( 84.16%)d 0.19( 2.54%) -0.0000 0.0035 0.3644 0.0142 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0049 0.4301 -0.0584 -0.0751 -0.0161 0.8035 -0.0097 0.0390 0.0000 0.0000 0.0000 0.0000 -0.0494 -0.0534 -0.0381 0.0495 0.1148 0.0554 193. (0.00162) RY*( 2) O 9 s( 0.00%)p 1.00( 95.44%)d 0.05( 4.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.9622 -0.1660 0.0321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1613 -0.1161 0.0031 0.0782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 194. (0.00068) RY*( 3) O 9 s( 35.35%)p 1.30( 45.86%)d 0.53( 18.79%) -0.0000 -0.0079 0.4794 0.3516 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.5651 0.0675 -0.1711 -0.0093 0.1086 0.2934 0.0840 0.0000 0.0000 0.0000 0.0000 0.2098 -0.0472 -0.2323 -0.0385 -0.2927 0.0228 195. (0.00021) RY*( 4) O 9 s( 58.17%)p 0.42( 24.33%)d 0.30( 17.50%) -0.0000 0.0036 0.5609 -0.5165 -0.0179 0.0000 0.0000 0.0000 0.0000 0.0049 0.1959 -0.0643 -0.1507 -0.0190 -0.3523 -0.1977 0.1203 0.0000 0.0000 0.0000 0.0000 -0.1289 0.0078 -0.0483 0.0778 -0.3541 0.1567 196. (0.00015) RY*( 5) O 9 s( 3.71%)p13.01( 48.22%)d12.97( 48.07%) 0.0000 0.0159 0.1908 0.0056 0.0194 0.0000 0.0000 0.0000 0.0000 0.0497 0.4098 0.0639 0.0254 -0.0305 -0.2705 0.4806 -0.0450 0.0000 0.0000 0.0000 0.0000 0.6241 -0.0810 0.2036 -0.0516 0.1952 -0.0496 197. (0.00010) RY*( 6) O 9 s( 0.00%)p 1.00( 2.71%)d35.85( 97.29%) 198. (0.00011) RY*( 7) O 9 s( 5.16%)p13.43( 69.25%)d 4.96( 25.59%) -0.0000 0.0040 0.0313 0.2244 -0.0148 0.0000 0.0000 0.0000 0.0000 0.0025 0.0286 -0.6561 -0.1244 -0.0135 -0.0971 -0.4771 -0.0925 0.0000 0.0000 0.0000 0.0000 0.4088 0.0192 -0.2490 0.0879 0.1172 -0.0702 199. (0.00005) RY*( 8) O 9 s( 16.05%)p 2.01( 32.18%)d 3.23( 51.77%) 200. (0.00002) RY*( 9) O 9 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) 201. (0.00001) RY*(10) O 9 s( 16.39%)p 4.73( 77.59%)d 0.37( 6.02%) 202. (0.00001) RY*(11) O 9 s( 8.57%)p 9.67( 82.86%)d 1.00( 8.58%) 203. (0.00001) RY*(12) O 9 s( 5.19%)p 3.12( 16.21%)d15.15( 78.60%) 204. (0.00000) RY*(13) O 9 s( 0.00%)p 1.00( 2.96%)d32.75( 97.04%) 205. (0.00000) RY*(14) O 9 s( 0.00%)p 1.00( 3.73%)d25.81( 96.27%) 206. (0.00000) RY*(15) O 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 207. (0.00000) RY*(16) O 9 s( 0.00%)p 1.00( 1.26%)d78.09( 98.74%) 208. (0.00000) RY*(17) O 9 s( 99.83%)p 0.00( 0.15%)d 0.00( 0.02%) 209. (0.00000) RY*(18) O 9 s( 1.06%)p 1.87( 1.97%)d91.77( 96.97%) 210. (0.00000) RY*(19) O 9 s( 2.92%)p31.89( 93.11%)d 1.36( 3.97%) 211. (0.00000) RY*(20) O 9 s( 0.39%)p 3.64( 1.43%)d99.99( 98.18%) 212. (0.00001) RY*(21) O 9 s( 29.37%)p 0.73( 21.59%)d 1.67( 49.04%) 213. (0.00000) RY*(22) O 9 s( 4.54%)p 0.39( 1.75%)d20.64( 93.71%) 214. (0.00324) RY*( 1) O 10 s( 13.30%)p 6.33( 84.16%)d 0.19( 2.54%) 0.0000 0.0035 0.3644 0.0142 -0.0026 0.0000 0.0000 0.0000 0.0000 -0.0049 -0.4301 0.0584 0.0751 -0.0161 0.8035 -0.0097 0.0390 0.0000 0.0000 0.0000 0.0000 0.0494 0.0534 -0.0381 0.0495 0.1148 0.0554 215. (0.00194) RY*( 2) O 10 s( 0.00%)p 1.00( 95.46%)d 0.05( 4.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0174 0.9618 -0.1680 0.0320 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1603 0.1165 0.0042 0.0781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 216. (0.00068) RY*( 3) O 10 s( 35.35%)p 1.30( 45.86%)d 0.53( 18.79%) 0.0000 -0.0079 0.4794 0.3516 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0207 0.5651 -0.0675 0.1711 -0.0093 0.1086 0.2934 0.0840 0.0000 0.0000 0.0000 0.0000 -0.2098 0.0472 -0.2323 -0.0385 -0.2927 0.0228 217. (0.00021) RY*( 4) O 10 s( 58.17%)p 0.42( 24.33%)d 0.30( 17.50%) 0.0000 0.0036 0.5609 -0.5165 -0.0179 -0.0000 -0.0000 -0.0000 -0.0000 -0.0049 -0.1959 0.0643 0.1507 -0.0190 -0.3523 -0.1977 0.1203 -0.0000 -0.0000 -0.0000 -0.0000 0.1289 -0.0078 -0.0483 0.0778 -0.3541 0.1567 218. (0.00015) RY*( 5) O 10 s( 3.71%)p13.01( 48.22%)d12.97( 48.07%) -0.0000 0.0159 0.1908 0.0056 0.0194 -0.0000 -0.0000 -0.0000 -0.0000 -0.0497 -0.4098 -0.0639 -0.0254 -0.0305 -0.2705 0.4806 -0.0450 -0.0000 -0.0000 -0.0000 -0.0000 -0.6241 0.0810 0.2036 -0.0516 0.1952 -0.0496 219. (0.00010) RY*( 6) O 10 s( 0.00%)p 1.00( 2.71%)d35.92( 97.29%) 220. (0.00011) RY*( 7) O 10 s( 5.16%)p13.43( 69.25%)d 4.96( 25.59%) 0.0000 0.0040 0.0313 0.2244 -0.0148 -0.0000 -0.0000 -0.0000 -0.0000 -0.0025 -0.0286 0.6561 0.1244 -0.0135 -0.0971 -0.4771 -0.0925 -0.0000 -0.0000 -0.0000 -0.0000 -0.4088 -0.0192 -0.2490 0.0879 0.1172 -0.0702 221. (0.00005) RY*( 8) O 10 s( 16.05%)p 2.01( 32.18%)d 3.23( 51.77%) 222. (0.00002) RY*( 9) O 10 s( 0.00%)p 1.00( 94.20%)d 0.06( 5.80%) 223. (0.00001) RY*(10) O 10 s( 13.06%)p 6.01( 78.51%)d 0.64( 8.42%) 224. (0.00001) RY*(11) O 10 s( 7.11%)p11.34( 80.68%)d 1.72( 12.21%) 225. (0.00000) RY*(12) O 10 s( 2.80%)p34.44( 96.44%)d 0.27( 0.76%) 226. (0.00001) RY*(13) O 10 s( 10.42%)p 1.57( 16.35%)d 7.03( 73.23%) 227. (0.00000) RY*(14) O 10 s( 0.00%)p 1.00( 3.87%)d24.85( 96.13%) 228. (0.00000) RY*(15) O 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 229. (0.00000) RY*(16) O 10 s( 0.00%)p 1.00( 1.24%)d79.59( 98.76%) 230. (0.00000) RY*(17) O 10 s( 99.82%)p 0.00( 0.16%)d 0.00( 0.02%) 231. (0.00000) RY*(18) O 10 s( 1.65%)p 1.50( 2.47%)d58.19( 95.88%) 232. (0.00000) RY*(19) O 10 s( 0.00%)p 1.00( 2.85%)d34.11( 97.15%) 233. (0.00000) RY*(20) O 10 s( 0.53%)p 2.49( 1.32%)d99.99( 98.15%) 234. (0.00001) RY*(21) O 10 s( 28.89%)p 0.67( 19.23%)d 1.80( 51.87%) 235. (0.00000) RY*(22) O 10 s( 3.96%)p 0.38( 1.49%)d23.88( 94.55%) 236. (0.00098) RY*( 1) H 11 s( 99.39%)p 0.01( 0.61%) -0.0026 0.9969 -0.0006 0.0000 -0.0152 -0.0767 237. (0.00018) RY*( 2) H 11 s( 87.94%)p 0.14( 12.06%) 0.0058 0.0103 0.9377 0.0000 0.3423 0.0588 238. (0.00017) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 239. (0.00004) RY*( 4) H 11 s( 11.81%)p 7.47( 88.19%) 240. (0.00004) RY*( 5) H 11 s( 0.91%)p99.99( 99.09%) 241. (0.00044) RY*( 1) H 12 s( 97.54%)p 0.03( 2.46%) 0.0035 0.9875 0.0153 0.0000 0.1320 -0.0848 242. (0.00020) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 243. (0.00016) RY*( 3) H 12 s( 94.54%)p 0.06( 5.46%) 0.0038 -0.0519 0.9709 0.0000 0.2122 -0.0980 244. (0.00004) RY*( 4) H 12 s( 6.39%)p14.66( 93.61%) 245. (0.00004) RY*( 5) H 12 s( 1.58%)p62.27( 98.42%) 246. (0.00045) RY*( 1) H 13 s( 97.27%)p 0.03( 2.73%) 0.0037 0.9861 0.0164 0.0000 0.0000 -0.1652 247. (0.00020) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 248. (0.00016) RY*( 3) H 13 s( 93.34%)p 0.07( 6.66%) 0.0044 -0.0593 0.9643 0.0000 -0.0000 -0.2580 249. (0.00005) RY*( 4) H 13 s( 0.00%)p 1.00(100.00%) 250. (0.00004) RY*( 5) H 13 s( 9.43%)p 9.61( 90.57%) 251. (0.00044) RY*( 1) H 14 s( 97.54%)p 0.03( 2.46%) 0.0035 0.9875 0.0153 0.0000 -0.1320 -0.0848 252. (0.00020) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 253. (0.00016) RY*( 3) H 14 s( 94.54%)p 0.06( 5.46%) 0.0038 -0.0519 0.9709 0.0000 -0.2122 -0.0980 254. (0.00004) RY*( 4) H 14 s( 6.39%)p14.66( 93.61%) 255. (0.00004) RY*( 5) H 14 s( 1.58%)p62.27( 98.42%) 256. (0.01605) BD*( 1) C 1 - C 2 ( 49.94%) 0.7067* C 1 s( 35.76%)p 1.79( 64.13%)d 0.00( 0.11%) -0.0000 -0.5978 0.0138 0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 -0.6803 -0.0037 0.0124 -0.0004 0.4201 -0.0442 -0.0020 -0.0013 0.0000 0.0000 0.0000 -0.0000 0.0118 0.0099 0.0292 -0.0013 -0.0005 0.0051 ( 50.06%) -0.7076* C 2 s( 35.68%)p 1.80( 64.21%)d 0.00( 0.11%) -0.0000 -0.5972 0.0122 0.0006 -0.0003 0.0000 0.0000 0.0000 0.0000 0.7059 -0.0363 -0.0081 -0.0008 -0.3764 -0.0261 0.0096 -0.0014 -0.0000 -0.0000 0.0000 0.0000 0.0173 0.0085 0.0248 -0.0005 -0.0088 0.0078 257. (0.31647) BD*( 2) C 1 - C 2 ( 48.73%) 0.6981* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.9996 -0.0154 -0.0146 -0.0025 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0168 -0.0052 -0.0045 0.0022 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 ( 51.27%) -0.7160* C 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.9996 -0.0163 -0.0151 -0.0031 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0059 0.0051 -0.0173 -0.0026 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 258. (0.01557) BD*( 1) C 1 - C 6 ( 50.53%) 0.7109* C 1 s( 35.41%)p 1.82( 64.48%)d 0.00( 0.11%) 0.0001 0.5950 -0.0098 -0.0004 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0280 0.0405 -0.0050 0.0018 0.8012 -0.0176 -0.0123 0.0012 -0.0000 -0.0000 -0.0000 0.0000 0.0055 -0.0020 -0.0138 0.0088 0.0279 0.0079 ( 49.47%) -0.7033* C 6 s( 36.15%)p 1.76( 63.75%)d 0.00( 0.11%) -0.0001 0.6010 -0.0172 0.0022 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0228 0.0412 -0.0060 0.0007 -0.7968 0.0141 0.0109 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0081 0.0015 -0.0142 0.0076 0.0260 0.0091 259. (0.01375) BD*( 1) C 1 - H 14 ( 39.21%) 0.6262* C 1 s( 28.71%)p 2.48( 71.25%)d 0.00( 0.04%) -0.0004 0.5355 0.0195 0.0003 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.7306 -0.0143 -0.0018 0.0015 -0.4224 -0.0073 -0.0018 0.0009 -0.0000 -0.0000 -0.0000 0.0000 0.0147 0.0086 -0.0102 -0.0061 -0.0029 -0.0029 ( 60.79%) -0.7797* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0010 -0.0000 0.0177 0.0099 260. (0.01605) BD*( 1) C 2 - C 3 ( 50.06%) 0.7076* C 2 s( 35.68%)p 1.80( 64.21%)d 0.00( 0.11%) 0.0000 0.5972 -0.0122 -0.0006 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.7059 -0.0363 -0.0081 -0.0008 0.3764 0.0261 -0.0096 0.0014 0.0000 0.0000 -0.0000 -0.0000 0.0173 0.0085 -0.0248 0.0005 0.0088 -0.0078 ( 49.94%) -0.7067* C 3 s( 35.76%)p 1.79( 64.13%)d 0.00( 0.11%) 0.0000 0.5978 -0.0138 -0.0002 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.6803 -0.0037 0.0124 -0.0004 -0.4201 0.0442 0.0020 0.0013 0.0000 0.0000 0.0000 0.0000 0.0118 0.0099 -0.0292 0.0013 0.0005 -0.0051 261. (0.01350) BD*( 1) C 2 - H 13 ( 39.35%) 0.6273* C 2 s( 28.52%)p 2.50( 71.43%)d 0.00( 0.05%) -0.0004 0.5337 0.0200 0.0010 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.8450 -0.0172 -0.0031 0.0014 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0018 0.0016 0.0180 0.0111 ( 60.65%) -0.7788* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0009 -0.0000 0.0000 0.0207 262. (0.01557) BD*( 1) C 3 - C 4 ( 50.53%) 0.7109* C 3 s( 35.41%)p 1.82( 64.48%)d 0.00( 0.11%) 0.0001 0.5950 -0.0098 -0.0004 0.0006 0.0000 0.0000 0.0000 0.0000 0.0280 -0.0405 0.0050 -0.0018 0.8012 -0.0176 -0.0123 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0055 0.0020 -0.0138 0.0088 0.0279 0.0079 ( 49.47%) -0.7033* C 4 s( 36.15%)p 1.76( 63.75%)d 0.00( 0.11%) -0.0001 0.6010 -0.0172 0.0022 0.0002 0.0000 0.0000 0.0000 0.0000 0.0228 -0.0412 0.0060 -0.0007 -0.7968 0.0141 0.0109 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0081 -0.0015 -0.0142 0.0076 0.0260 0.0091 263. (0.29862) BD*( 2) C 3 - C 4 ( 48.45%) 0.6961* 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 -0.9995 -0.0175 -0.0164 -0.0030 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0116 0.0007 -0.0135 -0.0054 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 51.55%) -0.7180* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0135 -0.0167 -0.0026 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0153 -0.0005 0.0120 0.0080 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 264. (0.01375) BD*( 1) C 3 - H 12 ( 39.21%) 0.6262* C 3 s( 28.71%)p 2.48( 71.25%)d 0.00( 0.04%) 0.0004 -0.5355 -0.0195 -0.0003 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.7306 -0.0143 -0.0018 0.0015 0.4224 0.0073 0.0018 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0147 0.0086 0.0102 0.0061 0.0029 0.0029 ( 60.79%) -0.7797* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0010 -0.0000 0.0177 -0.0099 265. (0.02262) BD*( 1) C 4 - C 5 ( 51.09%) 0.7147* C 4 s( 34.31%)p 1.91( 65.54%)d 0.00( 0.15%) 0.0001 0.5857 -0.0104 -0.0030 0.0006 0.0000 0.0000 0.0000 0.0000 -0.6898 -0.0054 0.0113 -0.0028 0.4225 -0.0295 -0.0037 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.0100 -0.0329 0.0006 0.0035 -0.0067 ( 48.91%) -0.6994* C 5 s( 38.15%)p 1.62( 61.78%)d 0.00( 0.07%) -0.0001 0.6176 -0.0008 -0.0034 -0.0004 0.0000 0.0000 0.0000 0.0000 0.7068 -0.0143 -0.0076 -0.0010 -0.3429 -0.0196 0.0047 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0081 -0.0100 -0.0226 -0.0005 0.0010 -0.0079 266. (0.01379) BD*( 1) C 4 - H 11 ( 37.79%) 0.6148* C 4 s( 29.40%)p 2.40( 70.56%)d 0.00( 0.04%) 0.0003 -0.5418 -0.0219 -0.0008 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.7222 -0.0085 -0.0037 0.0023 -0.4288 -0.0074 0.0017 0.0039 -0.0000 -0.0000 -0.0000 -0.0000 -0.0113 -0.0106 0.0119 0.0046 -0.0015 0.0026 ( 62.21%) -0.7887* H 11 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0013 -0.0008 -0.0000 0.0168 0.0134 267. (0.02262) BD*( 1) C 5 - C 6 ( 48.91%) 0.6994* C 5 s( 38.15%)p 1.62( 61.78%)d 0.00( 0.07%) 0.0001 -0.6176 0.0008 0.0034 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.7068 -0.0143 -0.0076 -0.0010 0.3429 0.0196 -0.0047 -0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0081 -0.0100 0.0226 0.0005 -0.0010 0.0079 ( 51.09%) -0.7147* C 6 s( 34.31%)p 1.91( 65.54%)d 0.00( 0.15%) -0.0001 -0.5857 0.0104 0.0030 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.6898 -0.0054 0.0113 -0.0028 -0.4225 0.0295 0.0037 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0148 -0.0100 0.0329 -0.0006 -0.0035 0.0067 268. (0.37753) BD*( 2) C 5 - C 6 ( 45.23%) 0.6725* C 5 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 -0.0072 -0.0107 -0.0057 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0064 0.0055 0.0047 0.0042 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 ( 54.77%) -0.7401* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0068 -0.0145 -0.0038 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0221 -0.0050 0.0015 -0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 269. (0.10504) BD*( 1) C 5 - N 8 ( 63.09%) 0.7943* C 5 s( 23.57%)p 3.24( 76.33%)d 0.00( 0.11%) -0.0002 0.4853 -0.0058 0.0100 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8736 0.0007 -0.0000 -0.0049 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0029 0.0014 0.0290 0.0144 ( 36.91%) -0.6076* N 8 s( 35.99%)p 1.78( 63.95%)d 0.00( 0.06%) 0.0001 0.5986 0.0399 0.0009 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.7990 -0.0267 -0.0185 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0092 -0.0012 0.0225 0.0019 270. (0.01379) BD*( 1) C 6 - H 7 ( 37.79%) 0.6148* C 6 s( 29.40%)p 2.40( 70.56%)d 0.00( 0.04%) -0.0003 0.5418 0.0219 0.0008 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.7222 -0.0085 -0.0037 0.0023 0.4288 0.0074 -0.0017 -0.0039 -0.0000 -0.0000 -0.0000 -0.0000 -0.0113 -0.0106 -0.0119 -0.0046 0.0015 -0.0026 ( 62.21%) -0.7887* H 7 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0013 0.0008 -0.0000 0.0168 -0.0134 271. (0.05622) BD*( 1) N 8 - O 9 ( 51.02%) 0.7143* N 8 s( 31.92%)p 2.13( 67.99%)d 0.00( 0.09%) 0.0001 0.5644 -0.0256 -0.0013 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.7058 0.0363 -0.0057 0.0023 0.4226 -0.0429 -0.0023 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0228 -0.0063 -0.0176 -0.0057 -0.0050 -0.0017 ( 48.98%) -0.6999* O 9 s( 24.90%)p 3.00( 74.67%)d 0.02( 0.42%) 0.0000 0.4986 -0.0217 0.0042 -0.0002 0.0000 0.0000 0.0000 0.0000 0.7662 -0.0338 -0.0084 0.0009 -0.3980 0.0094 0.0060 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0470 -0.0029 -0.0428 -0.0033 -0.0120 -0.0011 272. (0.05622) BD*( 1) N 8 - O 10 ( 51.02%) 0.7143* N 8 s( 31.92%)p 2.13( 67.99%)d 0.00( 0.09%) 0.0001 0.5644 -0.0256 -0.0013 -0.0007 0.0000 0.0000 0.0000 0.0000 0.7058 -0.0363 0.0057 -0.0023 0.4226 -0.0429 -0.0023 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0228 0.0063 -0.0176 -0.0057 -0.0050 -0.0017 ( 48.98%) -0.6999* O 10 s( 24.90%)p 3.00( 74.67%)d 0.02( 0.42%) 0.0000 0.4986 -0.0217 0.0042 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.7662 0.0338 0.0084 -0.0009 -0.3980 0.0094 0.0060 0.0002 0.0000 0.0000 0.0000 0.0000 0.0470 0.0029 -0.0428 -0.0033 -0.0120 -0.0011 273. (0.62035) BD*( 2) N 8 - O 10 ( 60.74%) 0.7793* N 8 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0341 -0.0171 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0424 -0.0009 0.0161 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ( 39.26%) -0.6266* O 10 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0080 0.0121 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0455 -0.0014 -0.0292 0.0003 0.0000 0.0000 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 ======================================================================================== 2. BD ( 2) C 1 - C 2 119.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 3. BD ( 1) C 1 - C 6 0.3 270.0 0.7 90.0 1.0 -- -- -- 7. BD ( 1) C 3 - C 4 0.3 90.0 0.7 270.0 1.0 -- -- -- 8. BD ( 2) C 3 - C 4 0.3 90.0 90.0 0.0 90.0 90.0 0.0 90.0 10. BD ( 1) C 4 - C 5 61.1 270.0 -- -- -- 117.6 90.0 1.3 11. BD ( 1) C 4 - H 11 58.5 90.0 59.5 90.0 1.0 -- -- -- 12. BD ( 1) C 5 - C 6 118.9 270.0 117.6 270.0 1.3 -- -- -- 13. BD ( 2) C 5 - C 6 118.9 270.0 90.0 0.0 90.0 90.0 0.0 90.0 15. BD ( 1) C 6 - H 7 58.5 270.0 59.5 270.0 1.0 -- -- -- 16. BD ( 1) N 8 - O 9 62.3 270.0 60.8 270.0 1.5 -- -- -- 17. BD ( 1) N 8 - O 10 62.3 90.0 60.8 90.0 1.5 -- -- -- 18. BD ( 2) N 8 - O 10 62.3 90.0 90.0 0.0 90.0 90.0 0.0 90.0 29. LP ( 2) O 9 -- -- 151.3 270.0 -- -- -- -- 30. LP ( 3) O 9 -- -- 90.0 0.0 -- -- -- -- 32. LP ( 2) O 10 -- -- 151.3 90.0 -- -- -- -- 257. BD*( 2) C 1 - C 2 119.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 263. BD*( 2) C 3 - C 4 0.3 90.0 90.0 0.0 90.0 90.0 0.0 90.0 268. BD*( 2) C 5 - C 6 118.9 270.0 90.0 0.0 90.0 90.0 0.0 90.0 273. BD*( 2) N 8 - O 10 62.3 90.0 90.0 0.0 90.0 90.0 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 / 77. RY*( 1) C 3 1.35 1.99 0.046 1. BD ( 1) C 1 - C 2 / 78. RY*( 2) C 3 1.36 2.04 0.047 1. BD ( 1) C 1 - C 2 /143. RY*( 1) C 6 0.82 1.97 0.036 1. BD ( 1) C 1 - C 2 /144. RY*( 2) C 6 2.04 1.74 0.053 1. BD ( 1) C 1 - C 2 /258. BD*( 1) C 1 - C 6 2.64 1.27 0.052 1. BD ( 1) C 1 - C 2 /259. BD*( 1) C 1 - H 14 0.99 1.14 0.030 1. BD ( 1) C 1 - C 2 /260. BD*( 1) C 2 - C 3 2.58 1.27 0.051 1. BD ( 1) C 1 - C 2 /261. BD*( 1) C 2 - H 13 0.91 1.14 0.029 1. BD ( 1) C 1 - C 2 /264. BD*( 1) C 3 - H 12 2.43 1.14 0.047 1. BD ( 1) C 1 - C 2 /270. BD*( 1) C 6 - H 7 2.53 1.14 0.048 2. BD ( 2) C 1 - C 2 / 79. RY*( 3) C 3 1.36 0.71 0.031 2. BD ( 2) C 1 - C 2 /145. RY*( 3) C 6 0.74 0.73 0.023 2. BD ( 2) C 1 - C 2 /263. BD*( 2) C 3 - C 4 18.48 0.28 0.066 2. BD ( 2) C 1 - C 2 /268. BD*( 2) C 5 - C 6 23.45 0.27 0.072 3. BD ( 1) C 1 - C 6 / 55. RY*( 1) C 2 1.29 1.95 0.045 3. BD ( 1) C 1 - C 6 / 56. RY*( 2) C 2 1.25 2.05 0.045 3. BD ( 1) C 1 - C 6 /121. RY*( 1) C 5 1.43 2.20 0.050 3. BD ( 1) C 1 - C 6 /122. RY*( 2) C 5 1.26 1.75 0.042 3. BD ( 1) C 1 - C 6 /256. BD*( 1) C 1 - C 2 2.65 1.27 0.052 3. BD ( 1) C 1 - C 6 /259. BD*( 1) C 1 - H 14 0.90 1.14 0.029 3. BD ( 1) C 1 - C 6 /261. BD*( 1) C 2 - H 13 2.33 1.14 0.046 3. BD ( 1) C 1 - C 6 /267. BD*( 1) C 5 - C 6 3.08 1.27 0.056 3. BD ( 1) C 1 - C 6 /269. BD*( 1) C 5 - N 8 4.43 0.99 0.060 3. BD ( 1) C 1 - C 6 /270. BD*( 1) C 6 - H 7 1.24 1.15 0.034 4. BD ( 1) C 1 - H 14 / 55. RY*( 1) C 2 1.41 1.77 0.045 4. BD ( 1) C 1 - H 14 /143. RY*( 1) C 6 1.63 1.79 0.048 4. BD ( 1) C 1 - H 14 /256. BD*( 1) C 1 - C 2 0.61 1.08 0.023 4. BD ( 1) C 1 - H 14 /258. BD*( 1) C 1 - C 6 0.62 1.09 0.023 4. BD ( 1) C 1 - H 14 /260. BD*( 1) C 2 - C 3 3.76 1.08 0.057 4. BD ( 1) C 1 - H 14 /261. BD*( 1) C 2 - H 13 0.50 0.95 0.020 4. BD ( 1) C 1 - H 14 /267. BD*( 1) C 5 - C 6 3.69 1.08 0.056 5. BD ( 1) C 2 - C 3 / 33. RY*( 1) C 1 1.35 1.99 0.046 5. BD ( 1) C 2 - C 3 / 34. RY*( 2) C 1 1.36 2.04 0.047 5. BD ( 1) C 2 - C 3 / 99. RY*( 1) C 4 0.82 1.97 0.036 5. BD ( 1) C 2 - C 3 /100. RY*( 2) C 4 2.04 1.74 0.053 5. BD ( 1) C 2 - C 3 /256. BD*( 1) C 1 - C 2 2.58 1.27 0.051 5. BD ( 1) C 2 - C 3 /259. BD*( 1) C 1 - H 14 2.43 1.14 0.047 5. BD ( 1) C 2 - C 3 /261. BD*( 1) C 2 - H 13 0.91 1.14 0.029 5. BD ( 1) C 2 - C 3 /262. BD*( 1) C 3 - C 4 2.64 1.27 0.052 5. BD ( 1) C 2 - C 3 /264. BD*( 1) C 3 - H 12 0.99 1.14 0.030 5. BD ( 1) C 2 - C 3 /266. BD*( 1) C 4 - H 11 2.53 1.14 0.048 6. BD ( 1) C 2 - H 13 / 33. RY*( 1) C 1 1.48 1.80 0.046 6. BD ( 1) C 2 - H 13 / 77. RY*( 1) C 3 1.48 1.80 0.046 6. BD ( 1) C 2 - H 13 /256. BD*( 1) C 1 - C 2 0.55 1.09 0.022 6. BD ( 1) C 2 - H 13 /258. BD*( 1) C 1 - C 6 3.80 1.09 0.058 6. BD ( 1) C 2 - H 13 /259. BD*( 1) C 1 - H 14 0.51 0.95 0.020 6. BD ( 1) C 2 - H 13 /260. BD*( 1) C 2 - C 3 0.55 1.09 0.022 6. BD ( 1) C 2 - H 13 /262. BD*( 1) C 3 - C 4 3.80 1.09 0.058 6. BD ( 1) C 2 - H 13 /264. BD*( 1) C 3 - H 12 0.51 0.95 0.020 7. BD ( 1) C 3 - C 4 / 55. RY*( 1) C 2 1.29 1.95 0.045 7. BD ( 1) C 3 - C 4 / 56. RY*( 2) C 2 1.25 2.05 0.045 7. BD ( 1) C 3 - C 4 /121. RY*( 1) C 5 1.43 2.20 0.050 7. BD ( 1) C 3 - C 4 /122. RY*( 2) C 5 1.26 1.75 0.042 7. BD ( 1) C 3 - C 4 /260. BD*( 1) C 2 - C 3 2.65 1.27 0.052 7. BD ( 1) C 3 - C 4 /261. BD*( 1) C 2 - H 13 2.33 1.14 0.046 7. BD ( 1) C 3 - C 4 /264. BD*( 1) C 3 - H 12 0.90 1.14 0.029 7. BD ( 1) C 3 - C 4 /265. BD*( 1) C 4 - C 5 3.08 1.27 0.056 7. BD ( 1) C 3 - C 4 /266. BD*( 1) C 4 - H 11 1.24 1.15 0.034 7. BD ( 1) C 3 - C 4 /269. BD*( 1) C 5 - N 8 4.43 0.99 0.060 8. BD ( 2) C 3 - C 4 / 59. RY*( 5) C 2 0.94 0.75 0.026 8. BD ( 2) C 3 - C 4 /128. RY*( 8) C 5 0.70 2.17 0.038 8. BD ( 2) C 3 - C 4 /257. BD*( 2) C 1 - C 2 21.36 0.28 0.070 8. BD ( 2) C 3 - C 4 /268. BD*( 2) C 5 - C 6 20.37 0.28 0.067 9. BD ( 1) C 3 - H 12 / 55. RY*( 1) C 2 1.41 1.77 0.045 9. BD ( 1) C 3 - H 12 / 99. RY*( 1) C 4 1.63 1.79 0.048 9. BD ( 1) C 3 - H 12 /256. BD*( 1) C 1 - C 2 3.76 1.08 0.057 9. BD ( 1) C 3 - H 12 /260. BD*( 1) C 2 - C 3 0.61 1.08 0.023 9. BD ( 1) C 3 - H 12 /261. BD*( 1) C 2 - H 13 0.50 0.95 0.020 9. BD ( 1) C 3 - H 12 /262. BD*( 1) C 3 - C 4 0.62 1.09 0.023 9. BD ( 1) C 3 - H 12 /265. BD*( 1) C 4 - C 5 3.69 1.08 0.056 10. BD ( 1) C 4 - C 5 / 77. RY*( 1) C 3 1.46 2.00 0.048 10. BD ( 1) C 4 - C 5 / 78. RY*( 2) C 3 1.33 2.05 0.047 10. BD ( 1) C 4 - C 5 /143. RY*( 1) C 6 1.19 1.99 0.044 10. BD ( 1) C 4 - C 5 /170. RY*( 1) N 8 1.30 1.87 0.044 10. BD ( 1) C 4 - C 5 /262. BD*( 1) C 3 - C 4 2.64 1.29 0.052 10. BD ( 1) C 4 - C 5 /264. BD*( 1) C 3 - H 12 2.32 1.15 0.046 10. BD ( 1) C 4 - C 5 /266. BD*( 1) C 4 - H 11 1.23 1.16 0.034 10. BD ( 1) C 4 - C 5 /267. BD*( 1) C 5 - C 6 4.83 1.28 0.070 10. BD ( 1) C 4 - C 5 /270. BD*( 1) C 6 - H 7 2.01 1.16 0.043 10. BD ( 1) C 4 - C 5 /271. BD*( 1) N 8 - O 9 2.29 1.15 0.046 11. BD ( 1) C 4 - H 11 / 77. RY*( 1) C 3 1.21 1.80 0.042 11. BD ( 1) C 4 - H 11 /122. RY*( 2) C 5 1.56 1.56 0.044 11. BD ( 1) C 4 - H 11 /124. RY*( 4) C 5 0.63 3.08 0.039 11. BD ( 1) C 4 - H 11 /260. BD*( 1) C 2 - C 3 3.61 1.09 0.056 11. BD ( 1) C 4 - H 11 /262. BD*( 1) C 3 - C 4 0.89 1.09 0.028 11. BD ( 1) C 4 - H 11 /264. BD*( 1) C 3 - H 12 0.54 0.95 0.020 11. BD ( 1) C 4 - H 11 /265. BD*( 1) C 4 - C 5 0.73 1.08 0.025 11. BD ( 1) C 4 - H 11 /267. BD*( 1) C 5 - C 6 4.41 1.08 0.062 11. BD ( 1) C 4 - H 11 /269. BD*( 1) C 5 - N 8 1.18 0.80 0.028 12. BD ( 1) C 5 - C 6 / 33. RY*( 1) C 1 1.46 2.00 0.048 12. BD ( 1) C 5 - C 6 / 34. RY*( 2) C 1 1.33 2.05 0.047 12. BD ( 1) C 5 - C 6 / 99. RY*( 1) C 4 1.19 1.99 0.044 12. BD ( 1) C 5 - C 6 /170. RY*( 1) N 8 1.30 1.87 0.044 12. BD ( 1) C 5 - C 6 /258. BD*( 1) C 1 - C 6 2.64 1.29 0.052 12. BD ( 1) C 5 - C 6 /259. BD*( 1) C 1 - H 14 2.32 1.15 0.046 12. BD ( 1) C 5 - C 6 /265. BD*( 1) C 4 - C 5 4.83 1.28 0.070 12. BD ( 1) C 5 - C 6 /266. BD*( 1) C 4 - H 11 2.01 1.16 0.043 12. BD ( 1) C 5 - C 6 /270. BD*( 1) C 6 - H 7 1.23 1.16 0.034 12. BD ( 1) C 5 - C 6 /272. BD*( 1) N 8 - O 10 2.29 1.15 0.046 13. BD ( 2) C 5 - C 6 / 35. RY*( 3) C 1 0.64 0.77 0.022 13. BD ( 2) C 5 - C 6 /101. RY*( 3) C 4 1.35 0.71 0.030 13. BD ( 2) C 5 - C 6 /175. RY*( 6) N 8 0.75 1.57 0.034 13. BD ( 2) C 5 - C 6 /257. BD*( 2) C 1 - C 2 17.17 0.29 0.064 13. BD ( 2) C 5 - C 6 /263. BD*( 2) C 3 - C 4 20.84 0.29 0.071 13. BD ( 2) C 5 - C 6 /273. BD*( 2) N 8 - O 10 28.93 0.14 0.061 14. BD ( 1) C 5 - N 8 / 99. RY*( 1) C 4 0.96 2.06 0.040 14. BD ( 1) C 5 - N 8 /143. RY*( 1) C 6 0.96 2.06 0.040 14. BD ( 1) C 5 - N 8 /192. RY*( 1) O 9 1.56 1.65 0.045 14. BD ( 1) C 5 - N 8 /214. RY*( 1) O 10 1.56 1.65 0.045 14. BD ( 1) C 5 - N 8 /258. BD*( 1) C 1 - C 6 1.47 1.37 0.040 14. BD ( 1) C 5 - N 8 /262. BD*( 1) C 3 - C 4 1.47 1.37 0.040 14. BD ( 1) C 5 - N 8 /265. BD*( 1) C 4 - C 5 0.58 1.35 0.025 14. BD ( 1) C 5 - N 8 /267. BD*( 1) C 5 - C 6 0.58 1.35 0.025 15. BD ( 1) C 6 - H 7 / 33. RY*( 1) C 1 1.21 1.80 0.042 15. BD ( 1) C 6 - H 7 /122. RY*( 2) C 5 1.56 1.56 0.044 15. BD ( 1) C 6 - H 7 /124. RY*( 4) C 5 0.63 3.08 0.039 15. BD ( 1) C 6 - H 7 /256. BD*( 1) C 1 - C 2 3.61 1.09 0.056 15. BD ( 1) C 6 - H 7 /258. BD*( 1) C 1 - C 6 0.89 1.09 0.028 15. BD ( 1) C 6 - H 7 /259. BD*( 1) C 1 - H 14 0.54 0.95 0.020 15. BD ( 1) C 6 - H 7 /265. BD*( 1) C 4 - C 5 4.41 1.08 0.062 15. BD ( 1) C 6 - H 7 /267. BD*( 1) C 5 - C 6 0.73 1.08 0.025 15. BD ( 1) C 6 - H 7 /269. BD*( 1) C 5 - N 8 1.18 0.80 0.028 16. BD ( 1) N 8 - O 9 /121. RY*( 1) C 5 1.72 2.57 0.059 16. BD ( 1) N 8 - O 9 /170. RY*( 1) N 8 0.86 2.23 0.039 16. BD ( 1) N 8 - O 9 /265. BD*( 1) C 4 - C 5 0.64 1.64 0.029 16. BD ( 1) N 8 - O 9 /269. BD*( 1) C 5 - N 8 0.73 1.36 0.029 17. BD ( 1) N 8 - O 10 /121. RY*( 1) C 5 1.72 2.57 0.059 17. BD ( 1) N 8 - O 10 /170. RY*( 1) N 8 0.86 2.23 0.039 17. BD ( 1) N 8 - O 10 /267. BD*( 1) C 5 - C 6 0.64 1.64 0.029 17. BD ( 1) N 8 - O 10 /269. BD*( 1) C 5 - N 8 0.73 1.36 0.029 18. BD ( 2) N 8 - O 10 / 30. LP ( 3) O 9 12.27 0.17 0.078 18. BD ( 2) N 8 - O 10 /125. RY*( 5) C 5 0.57 1.52 0.026 18. BD ( 2) N 8 - O 10 /193. RY*( 2) O 9 1.24 1.31 0.036 18. BD ( 2) N 8 - O 10 /268. BD*( 2) C 5 - C 6 4.06 0.46 0.043 18. BD ( 2) N 8 - O 10 /273. BD*( 2) N 8 - O 10 7.49 0.32 0.052 19. CR ( 1) C 1 / 56. RY*( 2) C 2 1.48 11.38 0.116 19. CR ( 1) C 1 /143. RY*( 1) C 6 0.55 11.30 0.070 19. CR ( 1) C 1 /144. RY*( 2) C 6 1.23 11.07 0.104 19. CR ( 1) C 1 /260. BD*( 1) C 2 - C 3 0.70 10.60 0.077 19. CR ( 1) C 1 /267. BD*( 1) C 5 - C 6 0.70 10.60 0.077 20. CR ( 1) C 2 / 34. RY*( 2) C 1 1.56 11.37 0.119 20. CR ( 1) C 2 / 78. RY*( 2) C 3 1.56 11.37 0.119 20. CR ( 1) C 2 /258. BD*( 1) C 1 - C 6 0.69 10.61 0.077 20. CR ( 1) C 2 /262. BD*( 1) C 3 - C 4 0.69 10.61 0.077 21. CR ( 1) C 3 / 56. RY*( 2) C 2 1.48 11.38 0.116 21. CR ( 1) C 3 / 99. RY*( 1) C 4 0.55 11.30 0.070 21. CR ( 1) C 3 /100. RY*( 2) C 4 1.23 11.07 0.104 21. CR ( 1) C 3 /256. BD*( 1) C 1 - C 2 0.70 10.60 0.077 21. CR ( 1) C 3 /265. BD*( 1) C 4 - C 5 0.70 10.60 0.077 22. CR ( 1) C 4 / 78. RY*( 2) C 3 1.47 11.37 0.115 22. CR ( 1) C 4 /121. RY*( 1) C 5 1.95 11.53 0.134 22. CR ( 1) C 4 /260. BD*( 1) C 2 - C 3 0.72 10.60 0.079 22. CR ( 1) C 4 /267. BD*( 1) C 5 - C 6 1.02 10.60 0.093 22. CR ( 1) C 4 /269. BD*( 1) C 5 - N 8 0.57 10.32 0.070 23. CR ( 1) C 5 /100. RY*( 2) C 4 1.50 11.12 0.115 23. CR ( 1) C 5 /144. RY*( 2) C 6 1.50 11.12 0.115 23. CR ( 1) C 5 /171. RY*( 2) N 8 0.68 11.36 0.079 23. CR ( 1) C 5 /258. BD*( 1) C 1 - C 6 0.57 10.66 0.070 23. CR ( 1) C 5 /262. BD*( 1) C 3 - C 4 0.57 10.66 0.070 23. CR ( 1) C 5 /265. BD*( 1) C 4 - C 5 0.72 10.65 0.079 23. CR ( 1) C 5 /267. BD*( 1) C 5 - C 6 0.72 10.65 0.079 23. CR ( 1) C 5 /269. BD*( 1) C 5 - N 8 1.02 10.37 0.094 24. CR ( 1) C 6 / 34. RY*( 2) C 1 1.47 11.37 0.115 24. CR ( 1) C 6 /121. RY*( 1) C 5 1.95 11.53 0.134 24. CR ( 1) C 6 /256. BD*( 1) C 1 - C 2 0.72 10.60 0.079 24. CR ( 1) C 6 /265. BD*( 1) C 4 - C 5 1.02 10.60 0.093 24. CR ( 1) C 6 /269. BD*( 1) C 5 - N 8 0.57 10.32 0.070 25. CR ( 1) N 8 /122. RY*( 2) C 5 1.28 15.43 0.125 26. CR ( 1) O 9 /170. RY*( 1) N 8 2.82 20.08 0.213 26. CR ( 1) O 9 /171. RY*( 2) N 8 0.73 20.20 0.108 26. CR ( 1) O 9 /173. RY*( 4) N 8 0.52 20.74 0.092 26. CR ( 1) O 9 /269. BD*( 1) C 5 - N 8 0.96 19.21 0.125 26. CR ( 1) O 9 /272. BD*( 1) N 8 - O 10 0.74 19.36 0.108 27. CR ( 1) O 10 /170. RY*( 1) N 8 2.82 20.08 0.213 27. CR ( 1) O 10 /171. RY*( 2) N 8 0.73 20.20 0.108 27. CR ( 1) O 10 /173. RY*( 4) N 8 0.52 20.74 0.092 27. CR ( 1) O 10 /269. BD*( 1) C 5 - N 8 0.96 19.21 0.125 27. CR ( 1) O 10 /271. BD*( 1) N 8 - O 9 0.74 19.36 0.108 28. LP ( 1) O 9 /170. RY*( 1) N 8 6.35 1.95 0.099 28. LP ( 1) O 9 /171. RY*( 2) N 8 0.78 2.06 0.036 28. LP ( 1) O 9 /173. RY*( 4) N 8 1.69 2.60 0.059 28. LP ( 1) O 9 /174. RY*( 5) N 8 0.71 3.21 0.043 28. LP ( 1) O 9 /269. BD*( 1) C 5 - N 8 4.25 1.07 0.062 28. LP ( 1) O 9 /272. BD*( 1) N 8 - O 10 2.32 1.22 0.048 29. LP ( 2) O 9 /170. RY*( 1) N 8 0.68 1.44 0.029 29. LP ( 2) O 9 /171. RY*( 2) N 8 1.74 1.55 0.047 29. LP ( 2) O 9 /173. RY*( 4) N 8 0.80 2.09 0.037 29. LP ( 2) O 9 /174. RY*( 5) N 8 0.51 2.70 0.034 29. LP ( 2) O 9 /258. BD*( 1) C 1 - C 6 0.53 0.85 0.019 29. LP ( 2) O 9 /265. BD*( 1) C 4 - C 5 0.69 0.84 0.022 29. LP ( 2) O 9 /269. BD*( 1) C 5 - N 8 12.39 0.56 0.075 29. LP ( 2) O 9 /272. BD*( 1) N 8 - O 10 20.80 0.72 0.110 30. LP ( 3) O 9 /172. RY*( 3) N 8 2.58 2.11 0.077 30. LP ( 3) O 9 /180. RY*( 11) N 8 0.69 1.26 0.031 30. LP ( 3) O 9 /193. RY*( 2) O 9 0.76 1.13 0.031 30. LP ( 3) O 9 /273. BD*( 2) N 8 - O 10 168.11 0.14 0.140 31. LP ( 1) O 10 /170. RY*( 1) N 8 6.35 1.95 0.099 31. LP ( 1) O 10 /171. RY*( 2) N 8 0.78 2.06 0.036 31. LP ( 1) O 10 /173. RY*( 4) N 8 1.69 2.60 0.059 31. LP ( 1) O 10 /174. RY*( 5) N 8 0.71 3.21 0.043 31. LP ( 1) O 10 /269. BD*( 1) C 5 - N 8 4.25 1.07 0.062 31. LP ( 1) O 10 /271. BD*( 1) N 8 - O 9 2.32 1.22 0.048 32. LP ( 2) O 10 /170. RY*( 1) N 8 0.68 1.44 0.029 32. LP ( 2) O 10 /171. RY*( 2) N 8 1.74 1.55 0.047 32. LP ( 2) O 10 /173. RY*( 4) N 8 0.80 2.09 0.037 32. LP ( 2) O 10 /174. RY*( 5) N 8 0.51 2.70 0.034 32. LP ( 2) O 10 /262. BD*( 1) C 3 - C 4 0.53 0.85 0.019 32. LP ( 2) O 10 /267. BD*( 1) C 5 - C 6 0.69 0.84 0.022 32. LP ( 2) O 10 /269. BD*( 1) C 5 - N 8 12.39 0.56 0.075 32. LP ( 2) O 10 /271. BD*( 1) N 8 - O 9 20.80 0.72 0.110 257. BD*( 2) C 1 - C 2 / 35. RY*( 3) C 1 2.36 0.48 0.075 257. BD*( 2) C 1 - C 2 / 59. RY*( 5) C 2 2.30 0.47 0.073 257. BD*( 2) C 1 - C 2 / 67. RY*( 13) C 2 0.57 0.36 0.032 263. BD*( 2) C 3 - C 4 / 79. RY*( 3) C 3 1.80 0.43 0.064 263. BD*( 2) C 3 - C 4 /101. RY*( 3) C 4 1.73 0.41 0.061 263. BD*( 2) C 3 - C 4 /111. RY*( 13) C 4 0.52 0.83 0.048 268. BD*( 2) C 5 - C 6 /127. RY*( 7) C 5 0.85 1.44 0.072 268. BD*( 2) C 5 - C 6 /145. RY*( 3) C 6 2.77 0.46 0.073 268. BD*( 2) C 5 - C 6 /155. RY*( 13) C 6 0.69 0.84 0.049 269. BD*( 1) C 5 - N 8 /123. RY*( 3) C 5 0.83 1.30 0.127 269. BD*( 1) C 5 - N 8 /177. RY*( 8) N 8 1.21 1.36 0.158 269. BD*( 1) C 5 - N 8 /258. BD*( 1) C 1 - C 6 1.17 0.29 0.067 269. BD*( 1) C 5 - N 8 /262. BD*( 1) C 3 - C 4 1.17 0.29 0.067 269. BD*( 1) C 5 - N 8 /266. BD*( 1) C 4 - H 11 1.60 0.16 0.058 269. BD*( 1) C 5 - N 8 /270. BD*( 1) C 6 - H 7 1.60 0.16 0.058 273. BD*( 2) N 8 - O 10 /172. RY*( 3) N 8 2.58 1.97 0.114 273. BD*( 2) N 8 - O 10 /180. RY*( 11) N 8 0.93 1.12 0.052 273. BD*( 2) N 8 - O 10 /193. RY*( 2) O 9 1.21 0.99 0.055 273. BD*( 2) N 8 - O 10 /215. RY*( 2) O 10 2.68 0.99 0.083 273. BD*( 2) N 8 - O 10 /232. RY*( 19) O 10 0.61 2.02 0.056 273. BD*( 2) N 8 - O 10 /268. BD*( 2) C 5 - C 6 14.67 0.15 0.059 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C6H5NO2) 1. BD ( 1) C 1 - C 2 1.97980 -0.72862 258(g),260(g),270(v),264(v) 144(v),78(v),77(v),259(g) 261(g),143(v) 2. BD ( 2) C 1 - C 2 1.63603 -0.27980 268(v),263(v),79(v),145(v) 3. BD ( 1) C 1 - C 6 1.97521 -0.73051 269(v),267(g),256(g),261(v) 121(v),55(v),122(v),56(v) 270(g),259(g) 4. BD ( 1) C 1 - H 14 1.97909 -0.54292 260(v),267(v),143(v),55(v) 258(g),256(g) 5. BD ( 1) C 2 - C 3 1.97980 -0.72862 262(g),256(g),266(v),259(v) 100(v),34(v),33(v),264(g) 261(g),99(v) 6. BD ( 1) C 2 - H 13 1.97954 -0.54447 258(v),262(v),33(v),77(v) 256(g),260(g),259(v),264(v) 7. BD ( 1) C 3 - C 4 1.97521 -0.73051 269(v),265(g),260(g),261(v) 121(v),55(v),122(v),56(v) 266(g),264(g) 8. BD ( 2) C 3 - C 4 1.64574 -0.28102 257(v),268(v),59(v),128(v) 9. BD ( 1) C 3 - H 12 1.97909 -0.54292 256(v),265(v),99(v),55(v) 262(g),260(g) 10. BD ( 1) C 4 - C 5 1.97498 -0.74252 267(g),262(g),264(v),271(v) 270(v),77(v),78(v),170(v) 266(g),143(v) 11. BD ( 1) C 4 - H 11 1.97525 -0.54421 267(v),260(v),122(v),269(v) 77(v),262(g),265(g),124(v) 264(v) 12. BD ( 1) C 5 - C 6 1.97498 -0.74252 265(g),258(g),259(v),272(v) 266(v),33(v),34(v),170(v) 270(g),99(v) 13. BD ( 2) C 5 - C 6 1.64605 -0.29190 273(v),263(v),257(v),30(r) 101(v),175(v),35(v) 14. BD ( 1) C 5 - N 8 1.98801 -0.81941 192(v),214(v),258(v),262(v) 99(v),143(v),265(g),267(g) 15. BD ( 1) C 6 - H 7 1.97525 -0.54421 265(v),256(v),122(v),269(v) 33(v),258(g),267(g),124(v) 259(v) 16. BD ( 1) N 8 - O 9 1.99573 -1.10252 121(v),170(g),269(g),265(v) 17. BD ( 1) N 8 - O 10 1.99573 -1.10252 121(v),170(g),269(g),267(v) 18. BD ( 2) N 8 - O 10 1.98651 -0.46677 30(v),273(g),268(v),193(v) 125(v) 19. CR ( 1) C 1 1.99916 -10.06130 56(v),144(v),267(v),260(v) 143(v) 20. CR ( 1) C 2 1.99915 -10.06365 34(v),78(v),258(v),262(v) 21. CR ( 1) C 3 1.99916 -10.06130 56(v),100(v),265(v),256(v) 99(v) 22. CR ( 1) C 4 1.99903 -10.06181 121(v),78(v),267(v),260(v) 269(v) 23. CR ( 1) C 5 1.99876 -10.11200 100(v),144(v),269(g),265(g) 267(g),171(v),258(v),262(v) 24. CR ( 1) C 6 1.99903 -10.06181 121(v),34(v),265(v),256(v) 269(v) 25. CR ( 1) N 8 1.99944 -14.41411 122(v) 26. CR ( 1) O 9 1.99979 -18.95405 170(v),269(v),272(v),171(v) 173(v) 27. CR ( 1) O 10 1.99979 -18.95405 170(v),269(v),271(v),171(v) 173(v) 28. LP ( 1) O 9 1.98151 -0.81575 170(v),269(v),272(v),173(v) 171(v),174(v) 29. LP ( 2) O 9 1.90058 -0.30840 272(v),269(v),171(v),173(v) 265(r),170(v),258(r),174(v) 30. LP ( 3) O 9 1.45042 -0.29336 273(v),172(v),193(g),180(v) 31. LP ( 1) O 10 1.98151 -0.81575 170(v),269(v),271(v),173(v) 171(v),174(v) 32. LP ( 2) O 10 1.90058 -0.30840 271(v),269(v),171(v),173(v) 267(r),170(v),262(r),174(v) 33. RY*( 1) C 1 0.00627 1.26020 34. RY*( 2) C 1 0.00213 1.30750 35. RY*( 3) C 1 0.00081 0.48109 36. RY*( 4) C 1 0.00069 1.46177 37. RY*( 5) C 1 0.00057 2.01459 38. RY*( 6) C 1 0.00033 2.75537 39. RY*( 7) C 1 0.00017 2.45711 40. RY*( 8) C 1 0.00012 1.99661 41. RY*( 9) C 1 0.00009 1.93808 42. RY*( 10) C 1 0.00007 1.25172 43. RY*( 11) C 1 0.00005 2.67542 44. RY*( 12) C 1 0.00003 2.62098 45. RY*( 13) C 1 0.00001 2.86923 46. RY*( 14) C 1 0.00000 3.25767 47. RY*( 15) C 1 0.00000 17.66082 48. RY*( 16) C 1 0.00001 2.72973 49. RY*( 17) C 1 0.00000 2.72916 50. RY*( 18) C 1 0.00001 3.30080 51. RY*( 19) C 1 0.00001 1.96166 52. RY*( 20) C 1 0.00000 3.13829 53. RY*( 21) C 1 0.00000 0.48039 54. RY*( 22) C 1 0.00000 1.23845 55. RY*( 1) C 2 0.00636 1.22426 56. RY*( 2) C 2 0.00222 1.31704 57. RY*( 3) C 2 0.00102 1.58471 58. RY*( 4) C 2 0.00070 1.37299 59. RY*( 5) C 2 0.00067 0.46723 60. RY*( 6) C 2 0.00037 2.93618 61. RY*( 7) C 2 0.00016 2.71376 62. RY*( 8) C 2 0.00012 1.22972 63. RY*( 9) C 2 0.00004 3.12513 64. RY*( 10) C 2 0.00003 2.22554 65. RY*( 11) C 2 0.00002 1.87543 66. RY*( 12) C 2 0.00002 3.37445 67. RY*( 13) C 2 0.00000 0.36429 68. RY*( 14) C 2 0.00001 1.47872 69. RY*( 15) C 2 0.00000 1.17500 70. RY*( 16) C 2 0.00000 2.98883 71. RY*( 17) C 2 0.00000 2.74884 72. RY*( 18) C 2 0.00001 2.44926 73. RY*( 19) C 2 0.00000 19.13333 74. RY*( 20) C 2 0.00000 3.32180 75. RY*( 21) C 2 0.00000 1.55979 76. RY*( 22) C 2 0.00000 2.84297 77. RY*( 1) C 3 0.00627 1.26020 78. RY*( 2) C 3 0.00213 1.30750 79. RY*( 3) C 3 0.00078 0.43187 80. RY*( 4) C 3 0.00069 1.46177 81. RY*( 5) C 3 0.00057 2.01459 82. RY*( 6) C 3 0.00034 2.80467 83. RY*( 7) C 3 0.00017 2.45711 84. RY*( 8) C 3 0.00012 1.99661 85. RY*( 9) C 3 0.00009 1.93808 86. RY*( 10) C 3 0.00007 1.25210 87. RY*( 11) C 3 0.00005 2.67542 88. RY*( 12) C 3 0.00003 2.62098 89. RY*( 13) C 3 0.00001 2.86921 90. RY*( 14) C 3 0.00000 3.22948 91. RY*( 15) C 3 0.00000 17.66101 92. RY*( 16) C 3 0.00001 2.72980 93. RY*( 17) C 3 0.00000 2.72835 94. RY*( 18) C 3 0.00001 3.30052 95. RY*( 19) C 3 0.00001 1.96155 96. RY*( 20) C 3 0.00000 3.13843 97. RY*( 21) C 3 0.00000 0.53177 98. RY*( 22) C 3 0.00000 1.21579 99. RY*( 1) C 4 0.00673 1.24358 100. RY*( 2) C 4 0.00321 1.01088 101. RY*( 3) C 4 0.00148 0.41425 102. RY*( 4) C 4 0.00088 1.68741 103. RY*( 5) C 4 0.00054 1.70526 104. RY*( 6) C 4 0.00041 2.62642 105. RY*( 7) C 4 0.00032 2.27948 106. RY*( 8) C 4 0.00018 1.60381 107. RY*( 9) C 4 0.00015 1.86060 108. RY*( 10) C 4 0.00009 2.62885 109. RY*( 11) C 4 0.00008 1.16789 110. RY*( 12) C 4 0.00007 2.63525 111. RY*( 13) C 4 0.00004 0.83268 112. RY*( 14) C 4 0.00003 2.21529 113. RY*( 15) C 4 0.00000 2.68601 114. RY*( 16) C 4 0.00000 1.53518 115. RY*( 17) C 4 0.00000 17.39031 116. RY*( 18) C 4 0.00001 2.76953 117. RY*( 19) C 4 0.00001 4.40986 118. RY*( 20) C 4 0.00000 3.37523 119. RY*( 21) C 4 0.00001 3.20417 120. RY*( 22) C 4 0.00000 3.00343 121. RY*( 1) C 5 0.00711 1.46639 122. RY*( 2) C 5 0.00682 1.01954 123. RY*( 3) C 5 0.00079 1.55228 124. RY*( 4) C 5 0.00075 2.53739 125. RY*( 5) C 5 0.00065 1.05334 126. RY*( 6) C 5 0.00063 2.07255 127. RY*( 7) C 5 0.00060 1.43025 128. RY*( 8) C 5 0.00054 1.88948 129. RY*( 9) C 5 0.00043 1.61610 130. RY*( 10) C 5 0.00016 2.57595 131. RY*( 11) C 5 0.00015 2.31450 132. RY*( 12) C 5 0.00010 2.16410 133. RY*( 13) C 5 0.00011 1.95126 134. RY*( 14) C 5 0.00007 2.95690 135. RY*( 15) C 5 0.00007 2.86185 136. RY*( 16) C 5 0.00002 2.64397 137. RY*( 17) C 5 0.00000 2.73479 138. RY*( 18) C 5 0.00000 2.71047 139. RY*( 19) C 5 0.00001 18.55080 140. RY*( 20) C 5 0.00001 2.79094 141. RY*( 21) C 5 0.00000 0.73582 142. RY*( 22) C 5 0.00000 2.74066 143. RY*( 1) C 6 0.00673 1.24358 144. RY*( 2) C 6 0.00321 1.01088 145. RY*( 3) C 6 0.00155 0.45083 146. RY*( 4) C 6 0.00088 1.68741 147. RY*( 5) C 6 0.00054 1.70526 148. RY*( 6) C 6 0.00042 2.56760 149. RY*( 7) C 6 0.00032 2.27948 150. RY*( 8) C 6 0.00018 1.60381 151. RY*( 9) C 6 0.00015 1.86060 152. RY*( 10) C 6 0.00009 2.62884 153. RY*( 11) C 6 0.00008 1.18953 154. RY*( 12) C 6 0.00007 2.63525 155. RY*( 13) C 6 0.00004 0.83261 156. RY*( 14) C 6 0.00003 2.21529 157. RY*( 15) C 6 0.00000 2.67740 158. RY*( 16) C 6 0.00000 1.58376 159. RY*( 17) C 6 0.00000 17.39031 160. RY*( 18) C 6 0.00001 2.76953 161. RY*( 19) C 6 0.00001 4.40987 162. RY*( 20) C 6 0.00000 3.37523 163. RY*( 21) C 6 0.00001 3.20417 164. RY*( 22) C 6 0.00000 2.96346 165. RY*( 1) H 7 0.00098 1.26575 166. RY*( 2) H 7 0.00018 1.97922 167. RY*( 3) H 7 0.00017 1.93766 168. RY*( 4) H 7 0.00004 2.55930 169. RY*( 5) H 7 0.00004 2.63866 170. RY*( 1) N 8 0.01696 1.13061 171. RY*( 2) N 8 0.00957 1.24361 172. RY*( 3) N 8 0.00674 1.81661 173. RY*( 4) N 8 0.00353 1.78229 174. RY*( 5) N 8 0.00317 2.39215 175. RY*( 6) N 8 0.00135 1.27388 176. RY*( 7) N 8 0.00051 1.77215 177. RY*( 8) N 8 0.00016 1.61674 178. RY*( 9) N 8 0.00015 4.57382 179. RY*( 10) N 8 0.00009 1.81984 180. RY*( 11) N 8 0.00003 0.96729 181. RY*( 12) N 8 0.00004 1.98352 182. RY*( 13) N 8 0.00002 1.82982 183. RY*( 14) N 8 0.00002 3.73924 184. RY*( 15) N 8 0.00000 3.71493 185. RY*( 16) N 8 0.00000 4.51961 186. RY*( 17) N 8 0.00000 34.38592 187. RY*( 18) N 8 0.00000 0.57956 188. RY*( 19) N 8 0.00000 3.86920 189. RY*( 20) N 8 0.00000 4.67993 190. RY*( 21) N 8 0.00001 4.48265 191. RY*( 22) N 8 0.00000 4.28219 192. RY*( 1) O 9 0.00324 0.82650 193. RY*( 2) O 9 0.00162 0.84098 194. RY*( 3) O 9 0.00068 1.01908 195. RY*( 4) O 9 0.00021 2.02246 196. RY*( 5) O 9 0.00015 1.44909 197. RY*( 6) O 9 0.00010 1.54703 198. RY*( 7) O 9 0.00011 1.36000 199. RY*( 8) O 9 0.00005 2.87800 200. RY*( 9) O 9 0.00002 0.91300 201. RY*( 10) O 9 0.00001 4.83048 202. RY*( 11) O 9 0.00001 1.00579 203. RY*( 12) O 9 0.00001 1.93328 204. RY*( 13) O 9 0.00000 1.88220 205. RY*( 14) O 9 0.00000 6.57407 206. RY*( 15) O 9 0.00000 4.94875 207. RY*( 16) O 9 0.00000 6.61706 208. RY*( 17) O 9 0.00000 49.40014 209. RY*( 18) O 9 0.00000 6.69798 210. RY*( 19) O 9 0.00000 4.95155 211. RY*( 20) O 9 0.00000 6.80118 212. RY*( 21) O 9 0.00001 1.65500 213. RY*( 22) O 9 0.00000 6.46801 214. RY*( 1) O 10 0.00324 0.82650 215. RY*( 2) O 10 0.00194 0.84201 216. RY*( 3) O 10 0.00068 1.01908 217. RY*( 4) O 10 0.00021 2.02246 218. RY*( 5) O 10 0.00015 1.44909 219. RY*( 6) O 10 0.00010 1.54691 220. RY*( 7) O 10 0.00011 1.36000 221. RY*( 8) O 10 0.00005 2.87800 222. RY*( 9) O 10 0.00002 0.91095 223. RY*( 10) O 10 0.00001 4.96455 224. RY*( 11) O 10 0.00001 1.05393 225. RY*( 12) O 10 0.00000 5.12828 226. RY*( 13) O 10 0.00001 1.64318 227. RY*( 14) O 10 0.00000 6.58248 228. RY*( 15) O 10 0.00000 4.94890 229. RY*( 16) O 10 0.00000 6.62042 230. RY*( 17) O 10 0.00000 49.40648 231. RY*( 18) O 10 0.00000 6.58962 232. RY*( 19) O 10 0.00000 1.87026 233. RY*( 20) O 10 0.00000 6.81044 234. RY*( 21) O 10 0.00001 1.63327 235. RY*( 22) O 10 0.00000 6.51366 236. RY*( 1) H 11 0.00098 1.26575 237. RY*( 2) H 11 0.00018 1.97922 238. RY*( 3) H 11 0.00017 1.93766 239. RY*( 4) H 11 0.00004 2.55930 240. RY*( 5) H 11 0.00004 2.63866 241. RY*( 1) H 12 0.00044 1.14243 242. RY*( 2) H 12 0.00020 1.89291 243. RY*( 3) H 12 0.00016 2.13603 244. RY*( 4) H 12 0.00004 2.59188 245. RY*( 5) H 12 0.00004 2.56907 246. RY*( 1) H 13 0.00045 1.14823 247. RY*( 2) H 13 0.00020 1.89100 248. RY*( 3) H 13 0.00016 2.13823 249. RY*( 4) H 13 0.00005 2.52807 250. RY*( 5) H 13 0.00004 2.57613 251. RY*( 1) H 14 0.00044 1.14243 252. RY*( 2) H 14 0.00020 1.89291 253. RY*( 3) H 14 0.00016 2.13603 254. RY*( 4) H 14 0.00004 2.59188 255. RY*( 5) H 14 0.00004 2.56907 256. BD*( 1) C 1 - C 2 0.01605 0.54112 257. BD*( 2) C 1 - C 2 0.31647 0.00133 263(v),268(v),35(g),59(g) 67(g) 258. BD*( 1) C 1 - C 6 0.01557 0.54601 259. BD*( 1) C 1 - H 14 0.01375 0.41025 260. BD*( 1) C 2 - C 3 0.01605 0.54112 261. BD*( 1) C 2 - H 13 0.01350 0.41022 262. BD*( 1) C 3 - C 4 0.01557 0.54601 263. BD*( 2) C 3 - C 4 0.29862 0.00237 257(v),268(v),79(g),101(g) 111(g) 264. BD*( 1) C 3 - H 12 0.01375 0.41025 265. BD*( 1) C 4 - C 5 0.02262 0.53488 266. BD*( 1) C 4 - H 11 0.01379 0.41488 267. BD*( 1) C 5 - C 6 0.02262 0.53488 268. BD*( 2) C 5 - C 6 0.37753 -0.00509 257(v),263(v),273(v),145(g) 127(g),155(g) 269. BD*( 1) C 5 - N 8 0.10504 0.25615 266(v),270(v),177(g),258(v) 262(v),123(g) 270. BD*( 1) C 6 - H 7 0.01379 0.41488 271. BD*( 1) N 8 - O 9 0.05622 0.40684 272. BD*( 1) N 8 - O 10 0.05622 0.40684 273. BD*( 2) N 8 - O 10 0.62035 -0.15142 30(v),268(v),215(g),172(g) 193(v),180(g),232(g) ------------------------------- Total Lewis 61.84992 ( 96.6405%) Valence non-Lewis 2.00752 ( 3.1368%) Rydberg non-Lewis 0.14255 ( 0.2227%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C6H5N1O2\BESSELMAN\03-Aug -2024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Con nectivity\\C6H5O2N nitrobenzene C2v\\0,1\C\C,1,1.392565839\C,2,1.39256 5839,1,120.2900609\C,3,1.388471367,2,120.1801836,1,0.,0\C,4,1.38884087 6,3,118.5956008,2,0.,0\C,1,1.388471367,2,120.1801836,3,0.,0\H,6,1.0804 38696,1,121.8035312,2,180.,0\N,5,1.47497,6,118.9208149,1,180.,0\O,8,1. 225354197,5,117.6986717,6,0.,0\O,8,1.225354197,5,117.6986717,6,180.,0\ H,4,1.080438696,5,119.600868,6,180.,0\H,3,1.082756498,4,119.6284656,5, 180.,0\H,2,1.083288,1,119.8549695,6,180.,0\H,1,1.082756498,2,120.19135 08,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-436.8872607\RMSD= 1.627e-09\Dipole=-1.640394,0.,0.9415536\Quadrupole=-1.1099079,-0.68785 23,1.7977602,0.,2.4889298,0.\PG=C02V [C2(H1C1C1N1),SGV(C4H4O2)]\\@ The archive entry for this job was punched. A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 1 minutes 28.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 28.6 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 22:06:27 2024.