Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262245/Gau-228948.inp" -scrdir="/scratch/webmo-1704971/262245/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 228949. 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 23-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; --------------------------- C7H5O4N p-nitrobenzoic acid --------------------------- 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 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 O 8 B10 5 A9 6 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 4 A11 5 D10 0 N 2 B13 1 A12 6 D11 0 O 14 B14 2 A13 1 D12 0 O 14 B15 2 A14 1 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.3889 B2 1.3879 B3 1.38712 B4 1.39688 B5 1.3856 B6 1.08171 B7 1.49074 B8 1.35312 B9 0.96988 B10 1.20586 B11 1.08081 B12 1.08022 B13 1.47914 B14 1.22399 B15 1.22427 B16 1.08019 A1 122.30301 A2 118.67426 A3 120.07398 A4 118.56088 A5 120.81507 A6 117.85028 A7 112.99835 A8 106.67261 A9 124.49858 A10 119.89133 A11 121.63154 A12 118.87717 A13 117.55319 A14 117.55383 A15 119.73705 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 0. D9 180. D10 180. D11 180. D12 0. D13 180. D14 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 1.388904 3 6 0 1.173099 0.000000 2.130592 4 6 0 2.386033 0.000000 1.457622 5 6 0 2.411661 0.000000 0.060980 6 6 0 1.216985 0.000000 -0.662444 7 1 0 1.259532 0.000000 -1.743319 8 6 0 3.690102 0.000000 -0.705762 9 8 0 4.784125 0.000000 0.090509 10 1 0 5.555857 0.000000 -0.496944 11 8 0 3.764672 0.000000 -1.909312 12 1 0 3.313024 0.000000 2.013351 13 1 0 1.123931 0.000000 3.209692 14 7 0 -1.295219 0.000000 2.103230 15 8 0 -2.315065 0.000000 1.426425 16 8 0 -1.266945 0.000000 3.327176 17 1 0 -0.937938 0.000000 -0.535794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388904 0.000000 3 C 2.432197 1.387898 0.000000 4 C 2.796036 2.387022 1.387118 0.000000 5 C 2.412432 2.753087 2.411914 1.396878 0.000000 6 C 1.385599 2.385180 2.793381 2.421024 1.396636 7 H 2.150716 3.375979 3.874875 3.393380 2.140770 8 C 3.756987 4.243168 3.792124 2.526030 1.490739 9 O 4.784981 4.957184 4.147463 2.760407 2.372647 10 H 5.578037 5.867194 5.110041 3.723992 3.193313 11 O 4.221164 5.005096 4.799695 3.638254 2.390123 12 H 3.876817 3.371359 2.143134 1.080809 2.150398 13 H 3.400785 2.139741 1.080219 2.159317 3.401858 14 N 2.470055 1.479140 2.468470 3.737436 4.232227 15 O 2.719230 2.315369 3.558530 4.701201 4.919998 16 O 3.560232 2.315610 2.717651 4.103593 4.919368 17 H 1.080186 2.141072 3.400895 3.875886 3.402345 6 7 8 9 10 6 C 0.000000 7 H 1.081711 0.000000 8 C 2.473496 2.642762 0.000000 9 O 3.645740 3.973119 1.353120 0.000000 10 H 4.342027 4.473462 1.877405 0.969882 0.000000 11 O 2.836439 2.510634 1.205857 2.244675 2.281036 12 H 3.399009 4.281285 2.745135 2.421045 3.366286 13 H 3.873254 4.954866 4.681454 4.808983 5.777639 14 N 3.736325 4.617650 5.722225 6.403864 7.327902 15 O 4.103505 4.777553 6.372460 7.223791 8.102515 16 O 4.699679 5.665069 6.390376 6.862322 7.821414 17 H 2.158641 2.507387 4.631159 5.756236 6.493911 11 12 13 14 15 11 O 0.000000 12 H 3.948578 0.000000 13 H 5.760010 2.494666 0.000000 14 N 6.457786 4.609120 2.660178 0.000000 15 O 6.934720 5.658609 3.873852 1.223989 0.000000 16 O 7.262092 4.764688 2.393761 1.224272 2.170577 17 H 4.899091 4.956694 4.275508 2.663100 2.397245 16 17 16 O 0.000000 17 H 3.876955 0.000000 Stoichiometry C7H5NO4 Framework group CS[SG(C7H5NO4)] Deg. of freedom 31 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243623 -0.714667 0.000000 2 6 0 0.035773 -1.400343 0.000000 3 6 0 -1.188368 -0.746324 0.000000 4 6 0 -1.201928 0.640728 0.000000 5 6 0 0.000000 1.352512 0.000000 6 6 0 1.218910 0.670712 0.000000 7 1 0 2.137880 1.241320 0.000000 8 6 0 0.035649 2.842825 0.000000 9 8 0 -1.196921 3.401130 0.000000 10 1 0 -1.067037 4.362276 0.000000 11 8 0 1.045493 3.501845 0.000000 12 1 0 -2.142852 1.172526 0.000000 13 1 0 -2.102526 -1.321814 0.000000 14 7 0 0.053990 -2.879371 0.000000 15 8 0 1.146047 -3.432146 0.000000 16 8 0 -1.024364 -3.459022 0.000000 17 1 0 2.172615 -1.265826 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0055733 0.4730167 0.4086961 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 0.4563240000D+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 **** 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 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 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.6293480000D+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 **** 15 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 **** 16 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 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 277 symmetry adapted cartesian basis functions of A' symmetry. There are 101 symmetry adapted cartesian basis functions of A" symmetry. There are 253 symmetry adapted basis functions of A' symmetry. There are 101 symmetry adapted basis functions of A" symmetry. 354 basis functions, 544 primitive gaussians, 378 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 652.3202396581 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 354 RedAO= T EigKep= 1.31D-06 NBF= 253 101 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 253 101 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -625.525531265 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19916 -19.17623 -19.17613 -19.14102 -14.57070 Alpha occ. eigenvalues -- -10.33571 -10.26192 -10.23128 -10.22214 -10.22152 Alpha occ. eigenvalues -- -10.22114 -10.21891 -1.25211 -1.14030 -1.07925 Alpha occ. eigenvalues -- -1.05058 -0.91891 -0.84023 -0.79871 -0.74901 Alpha occ. eigenvalues -- -0.67193 -0.65622 -0.61473 -0.58687 -0.55701 Alpha occ. eigenvalues -- -0.55488 -0.53766 -0.51917 -0.49693 -0.48506 Alpha occ. eigenvalues -- -0.48468 -0.47126 -0.45471 -0.42219 -0.41380 Alpha occ. eigenvalues -- -0.39256 -0.35660 -0.33690 -0.33361 -0.31797 Alpha occ. eigenvalues -- -0.31376 -0.30820 -0.30197 Alpha virt. eigenvalues -- -0.12337 -0.06092 -0.05463 -0.01543 0.00296 Alpha virt. eigenvalues -- 0.01623 0.02215 0.02864 0.03708 0.03731 Alpha virt. eigenvalues -- 0.04867 0.06948 0.07348 0.07553 0.07589 Alpha virt. eigenvalues -- 0.07967 0.10859 0.11673 0.11832 0.12586 Alpha virt. eigenvalues -- 0.12756 0.12934 0.13526 0.13853 0.14365 Alpha virt. eigenvalues -- 0.14714 0.15710 0.16775 0.17618 0.17684 Alpha virt. eigenvalues -- 0.17832 0.18927 0.19550 0.20093 0.20196 Alpha virt. eigenvalues -- 0.20643 0.20929 0.21254 0.21810 0.22466 Alpha virt. eigenvalues -- 0.22736 0.23074 0.24311 0.24966 0.25321 Alpha virt. eigenvalues -- 0.26194 0.27583 0.27646 0.27703 0.28613 Alpha virt. eigenvalues -- 0.28817 0.29943 0.30497 0.30660 0.31012 Alpha virt. eigenvalues -- 0.32021 0.33119 0.35004 0.36376 0.36592 Alpha virt. eigenvalues -- 0.40086 0.40578 0.41262 0.43032 0.43338 Alpha virt. eigenvalues -- 0.44610 0.45483 0.45697 0.46590 0.49027 Alpha virt. eigenvalues -- 0.49754 0.49824 0.50277 0.52415 0.54011 Alpha virt. eigenvalues -- 0.54339 0.56421 0.56428 0.57149 0.58355 Alpha virt. eigenvalues -- 0.58903 0.59278 0.59780 0.61671 0.62093 Alpha virt. eigenvalues -- 0.62897 0.65453 0.65833 0.67072 0.67812 Alpha virt. eigenvalues -- 0.68370 0.70025 0.72053 0.72626 0.73212 Alpha virt. eigenvalues -- 0.75492 0.76454 0.78687 0.79485 0.79971 Alpha virt. eigenvalues -- 0.80068 0.81848 0.82932 0.83337 0.83817 Alpha virt. eigenvalues -- 0.87126 0.88991 0.89595 0.90099 0.95913 Alpha virt. eigenvalues -- 0.96444 0.98980 0.99961 1.00368 1.02062 Alpha virt. eigenvalues -- 1.02425 1.03516 1.05694 1.06464 1.08283 Alpha virt. eigenvalues -- 1.08772 1.10831 1.11872 1.12194 1.12969 Alpha virt. eigenvalues -- 1.14238 1.14351 1.15388 1.16904 1.18012 Alpha virt. eigenvalues -- 1.19642 1.20373 1.20981 1.23561 1.25442 Alpha virt. eigenvalues -- 1.25955 1.28330 1.28462 1.29712 1.29943 Alpha virt. eigenvalues -- 1.30206 1.33341 1.33514 1.34852 1.37329 Alpha virt. eigenvalues -- 1.45306 1.47539 1.49580 1.50262 1.50850 Alpha virt. eigenvalues -- 1.52279 1.53142 1.55638 1.56274 1.60148 Alpha virt. eigenvalues -- 1.62613 1.62630 1.63980 1.65621 1.70323 Alpha virt. eigenvalues -- 1.73211 1.74613 1.74948 1.75458 1.76453 Alpha virt. eigenvalues -- 1.79436 1.80947 1.81815 1.84028 1.86769 Alpha virt. eigenvalues -- 1.89155 1.90571 1.91881 1.94828 2.00453 Alpha virt. eigenvalues -- 2.02854 2.05681 2.06338 2.14298 2.18096 Alpha virt. eigenvalues -- 2.19327 2.26212 2.29119 2.30778 2.34609 Alpha virt. eigenvalues -- 2.41700 2.49534 2.52141 2.52439 2.57906 Alpha virt. eigenvalues -- 2.59403 2.60015 2.60594 2.66319 2.67159 Alpha virt. eigenvalues -- 2.70189 2.71567 2.73718 2.74944 2.77283 Alpha virt. eigenvalues -- 2.77719 2.79495 2.83574 2.84182 2.85950 Alpha virt. eigenvalues -- 2.89474 2.93710 3.01095 3.04552 3.05171 Alpha virt. eigenvalues -- 3.07730 3.08637 3.08996 3.11336 3.16109 Alpha virt. eigenvalues -- 3.18116 3.24487 3.26308 3.27365 3.28506 Alpha virt. eigenvalues -- 3.33601 3.34886 3.35312 3.40422 3.42078 Alpha virt. eigenvalues -- 3.43890 3.43938 3.45920 3.48848 3.52339 Alpha virt. eigenvalues -- 3.54136 3.56409 3.56511 3.57535 3.57728 Alpha virt. eigenvalues -- 3.58775 3.61583 3.61933 3.63970 3.74133 Alpha virt. eigenvalues -- 3.74212 3.75345 3.78070 3.82716 3.84683 Alpha virt. eigenvalues -- 3.85387 3.90881 3.91878 3.95680 3.98758 Alpha virt. eigenvalues -- 4.02228 4.06387 4.09971 4.11782 4.28702 Alpha virt. eigenvalues -- 4.41220 4.52031 4.60702 4.63090 4.78916 Alpha virt. eigenvalues -- 4.79896 4.79958 4.81403 4.93699 4.99803 Alpha virt. eigenvalues -- 5.01095 5.02786 5.02820 5.03951 5.10153 Alpha virt. eigenvalues -- 5.24034 5.28952 5.47020 5.50015 5.52164 Alpha virt. eigenvalues -- 5.83670 5.98184 6.11808 6.32859 6.70790 Alpha virt. eigenvalues -- 6.72518 6.72695 6.78399 6.80084 6.82451 Alpha virt. eigenvalues -- 6.86319 6.90853 6.93672 6.94533 6.99339 Alpha virt. eigenvalues -- 7.03114 7.05652 7.15288 7.16000 7.21638 Alpha virt. eigenvalues -- 7.25048 7.28218 7.29418 7.35869 23.66709 Alpha virt. eigenvalues -- 23.93572 24.02246 24.03230 24.12710 24.14223 Alpha virt. eigenvalues -- 24.16325 35.54726 49.91208 49.93386 50.02971 Alpha virt. eigenvalues -- 50.05514 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19916 -19.17623 -19.17613 -19.14102 -14.57070 1 1 C 1S -0.00000 -0.00002 0.00000 0.00000 -0.00001 2 2S 0.00001 0.00009 0.00000 -0.00002 0.00007 3 2PX 0.00001 -0.00007 -0.00002 0.00002 -0.00001 4 2PY -0.00003 -0.00007 -0.00010 0.00004 -0.00013 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00026 -0.00125 0.00042 0.00028 -0.00111 7 3PX -0.00006 0.00100 0.00003 -0.00017 0.00049 8 3PY 0.00020 0.00064 0.00042 -0.00035 0.00089 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00969 0.00509 -0.01044 -0.00412 0.00945 11 4PX -0.00313 -0.00146 0.00330 0.00282 -0.00490 12 4PY 0.00172 -0.00425 0.00137 0.00215 0.00680 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00434 -0.07542 0.06434 -0.03053 0.01767 15 5PX -0.00578 0.02022 -0.00847 0.00651 -0.00430 16 5PY -0.00919 0.02320 -0.00266 0.00473 0.00136 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00002 0.00003 -0.00000 -0.00001 0.00007 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00003 -0.00004 -0.00001 -0.00002 -0.00004 22 6D-2 -0.00001 -0.00010 0.00001 0.00002 0.00002 23 7D 0 -0.00024 -0.00021 0.00033 0.00014 -0.00054 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00037 -0.00056 0.00109 0.00046 0.00130 27 7D-2 0.00039 0.00023 -0.00119 -0.00060 -0.00200 28 2 C 1S -0.00000 -0.00001 -0.00002 -0.00000 0.00002 29 2S -0.00000 0.00006 0.00008 0.00000 -0.00010 30 2PX 0.00001 0.00006 -0.00004 -0.00002 0.00000 31 2PY 0.00001 -0.00011 -0.00015 0.00000 -0.00023 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00007 -0.00052 -0.00070 0.00001 0.00064 34 3PX -0.00013 -0.00036 0.00026 0.00025 -0.00000 35 3PY -0.00003 0.00078 0.00104 -0.00003 -0.00006 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.00182 0.00379 0.00494 -0.00223 0.00481 38 4PX -0.00414 -0.01082 0.00843 0.00757 0.00015 39 4PY -0.00248 0.00125 0.00199 -0.00131 -0.01767 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00830 0.02014 0.02642 0.00372 -0.04301 42 5PX -0.01551 0.05972 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0.00038 345 7D+1 0.00000 0.00000 0.00000 0.00000 0.00157 346 7D-1 0.00006 0.00000 0.00000 0.00000 0.00000 347 7D+2 0.00000 0.00020 -0.00000 0.00000 0.00000 348 7D-2 0.00000 -0.00000 0.00023 0.00000 0.00000 349 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 350 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 351 3S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 352 4PX 0.00000 0.00000 0.00000 0.00000 -0.00000 353 4PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 354 4PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 346 347 348 349 350 346 7D-1 0.00062 347 7D+2 0.00000 0.00128 348 7D-2 -0.00000 -0.00000 0.00114 349 17 H 1S 0.00000 0.00000 -0.00000 0.08227 350 2S -0.00000 0.00000 0.00000 0.08316 0.16922 351 3S 0.00000 -0.00000 -0.00000 0.00908 0.02776 352 4PX 0.00000 -0.00000 0.00000 0.00000 0.00000 353 4PY -0.00000 0.00000 -0.00000 0.00000 0.00000 354 4PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 351 352 353 354 351 3S 0.01464 352 4PX 0.00000 0.00143 353 4PY 0.00000 -0.00000 0.00077 354 4PZ 0.00000 0.00000 0.00000 0.00045 Gross orbital populations: 1 1 1 C 1S 1.10327 2 2S 0.88497 3 2PX 0.24136 4 2PY 0.24599 5 2PZ 0.16809 6 3S 0.78120 7 3PX 0.52102 8 3PY 0.53280 9 3PZ 0.41267 10 4S 0.39907 11 4PX 0.22740 12 4PY 0.15616 13 4PZ 0.32684 14 5S 0.01073 15 5PX -0.11173 16 5PY 0.24241 17 5PZ 0.00685 18 6D 0 0.00173 19 6D+1 0.00111 20 6D-1 0.00156 21 6D+2 0.00501 22 6D-2 0.00572 23 7D 0 0.00334 24 7D+1 0.01194 25 7D-1 0.02019 26 7D+2 0.01671 27 7D-2 0.02628 28 2 C 1S 1.10336 29 2S 0.88497 30 2PX 0.25964 31 2PY 0.19141 32 2PZ 0.19101 33 3S 0.78721 34 3PX 0.56121 35 3PY 0.45245 36 3PZ 0.46763 37 4S 0.30519 38 4PX 0.17628 39 4PY -0.01764 40 4PZ 0.31670 41 5S 0.09866 42 5PX -0.67588 43 5PY -0.01461 44 5PZ 0.02767 45 6D 0 0.00196 46 6D+1 0.00213 47 6D-1 0.00126 48 6D+2 0.00785 49 6D-2 0.00591 50 7D 0 0.00794 51 7D+1 0.03176 52 7D-1 0.01928 53 7D+2 0.05965 54 7D-2 0.01894 55 3 C 1S 1.10327 56 2S 0.88498 57 2PX 0.24141 58 2PY 0.24577 59 2PZ 0.16827 60 3S 0.78140 61 3PX 0.52103 62 3PY 0.53261 63 3PZ 0.41314 64 4S 0.39741 65 4PX 0.22657 66 4PY 0.15628 67 4PZ 0.32685 68 5S -0.00234 69 5PX -0.12034 70 5PY 0.24989 71 5PZ 0.00636 72 6D 0 0.00173 73 6D+1 0.00114 74 6D-1 0.00155 75 6D+2 0.00509 76 6D-2 0.00562 77 7D 0 0.00338 78 7D+1 0.01247 79 7D-1 0.02020 80 7D+2 0.01609 81 7D-2 0.02657 82 4 C 1S 1.10330 83 2S 0.88493 84 2PX 0.24156 85 2PY 0.24369 86 2PZ 0.16717 87 3S 0.78209 88 3PX 0.52249 89 3PY 0.53092 90 3PZ 0.41016 91 4S 0.39526 92 4PX 0.23635 93 4PY 0.14460 94 4PZ 0.33470 95 5S 0.13024 96 5PX 0.07697 97 5PY 0.16358 98 5PZ 0.03544 99 6D 0 0.00169 100 6D+1 0.00097 101 6D-1 0.00156 102 6D+2 0.00544 103 6D-2 0.00549 104 7D 0 0.00389 105 7D+1 0.01131 106 7D-1 0.02068 107 7D+2 0.01853 108 7D-2 0.02917 109 5 C 1S 1.10328 110 2S 0.88505 111 2PX 0.24810 112 2PY 0.22532 113 2PZ 0.17670 114 3S 0.77979 115 3PX 0.54472 116 3PY 0.52019 117 3PZ 0.44017 118 4S 0.31375 119 4PX 0.18969 120 4PY 0.14280 121 4PZ 0.30939 122 5S -0.42585 123 5PX 0.12638 124 5PY -0.20755 125 5PZ -0.04564 126 6D 0 0.00175 127 6D+1 0.00185 128 6D-1 0.00091 129 6D+2 0.00630 130 6D-2 0.00588 131 7D 0 0.00527 132 7D+1 0.02855 133 7D-1 0.01715 134 7D+2 0.04100 135 7D-2 0.00836 136 6 C 1S 1.10330 137 2S 0.88494 138 2PX 0.24223 139 2PY 0.24434 140 2PZ 0.16576 141 3S 0.78405 142 3PX 0.52513 143 3PY 0.53216 144 3PZ 0.40764 145 4S 0.39134 146 4PX 0.23789 147 4PY 0.13717 148 4PZ 0.32830 149 5S 0.25513 150 5PX 0.08449 151 5PY 0.16837 152 5PZ 0.03215 153 6D 0 0.00169 154 6D+1 0.00100 155 6D-1 0.00154 156 6D+2 0.00538 157 6D-2 0.00550 158 7D 0 0.00417 159 7D+1 0.01173 160 7D-1 0.01991 161 7D+2 0.01852 162 7D-2 0.02901 163 7 H 1S 0.27759 164 2S 0.50486 165 3S 0.05248 166 4PX 0.01425 167 4PY 0.00856 168 4PZ 0.00564 169 8 C 1S 1.10370 170 2S 0.88459 171 2PX 0.22463 172 2PY 0.23953 173 2PZ 0.15525 174 3S 0.78911 175 3PX 0.43559 176 3PY 0.51820 177 3PZ 0.37386 178 4S 0.11418 179 4PX -0.11775 180 4PY 0.04415 181 4PZ 0.22376 182 5S -0.01700 183 5PX -0.02067 184 5PY -0.01810 185 5PZ 0.04740 186 6D 0 0.00349 187 6D+1 0.00835 188 6D-1 0.00303 189 6D+2 0.01778 190 6D-2 0.01464 191 7D 0 0.00233 192 7D+1 0.05239 193 7D-1 0.03296 194 7D+2 0.11941 195 7D-2 0.07085 196 9 O 1S 1.08389 197 2S 0.90904 198 2PX 0.32382 199 2PY 0.29016 200 2PZ 0.36571 201 3S 1.00178 202 3PX 0.68696 203 3PY 0.62591 204 3PZ 0.74832 205 4S 0.84601 206 4PX 0.46867 207 4PY 0.39679 208 4PZ 0.61495 209 5S -0.01200 210 5PX 0.01619 211 5PY -0.00817 212 5PZ 0.03696 213 6D 0 0.00043 214 6D+1 0.00027 215 6D-1 0.00003 216 6D+2 0.00118 217 6D-2 0.00056 218 7D 0 0.00300 219 7D+1 0.00622 220 7D-1 0.00049 221 7D+2 0.01062 222 7D-2 0.00583 223 10 H 1S 0.26280 224 2S 0.33904 225 3S 0.02392 226 4PX 0.01144 227 4PY 0.03098 228 4PZ 0.01676 229 11 O 1S 1.08393 230 2S 0.90895 231 2PX 0.32958 232 2PY 0.35709 233 2PZ 0.28547 234 3S 1.01212 235 3PX 0.67977 236 3PY 0.72648 237 3PZ 0.60348 238 4S 0.92513 239 4PX 0.40975 240 4PY 0.51312 241 4PZ 0.49207 242 5S 0.07357 243 5PX 0.03085 244 5PY 0.01672 245 5PZ 0.01065 246 6D 0 0.00052 247 6D+1 0.00054 248 6D-1 0.00023 249 6D+2 0.00079 250 6D-2 0.00146 251 7D 0 0.00178 252 7D+1 0.00909 253 7D-1 0.00390 254 7D+2 0.00727 255 7D-2 0.00640 256 12 H 1S 0.27874 257 2S 0.50905 258 3S 0.05767 259 4PX 0.01487 260 4PY 0.00773 261 4PZ 0.00578 262 13 H 1S 0.27684 263 2S 0.50216 264 3S 0.04703 265 4PX 0.01405 266 4PY 0.00880 267 4PZ 0.00570 268 14 N 1S 1.09498 269 2S 0.89588 270 2PX 0.25695 271 2PY 0.26648 272 2PZ 0.23331 273 3S 0.90972 274 3PX 0.56671 275 3PY 0.60472 276 3PZ 0.53591 277 4S 0.39472 278 4PX -0.04127 279 4PY 0.17140 280 4PZ 0.34017 281 5S 0.21113 282 5PX 0.23128 283 5PY 0.07043 284 5PZ 0.01133 285 6D 0 0.00153 286 6D+1 0.00472 287 6D-1 0.00110 288 6D+2 0.00890 289 6D-2 0.00797 290 7D 0 0.00427 291 7D+1 0.06766 292 7D-1 0.01935 293 7D+2 0.11702 294 7D-2 0.08027 295 15 O 1S 1.08404 296 2S 0.90884 297 2PX 0.28598 298 2PY 0.37447 299 2PZ 0.29516 300 3S 1.03054 301 3PX 0.60875 302 3PY 0.75091 303 3PZ 0.61287 304 4S 0.95716 305 4PX 0.34620 306 4PY 0.54163 307 4PZ 0.47502 308 5S -0.21654 309 5PX -0.00957 310 5PY 0.03041 311 5PZ 0.01932 312 6D 0 0.00060 313 6D+1 0.00062 314 6D-1 0.00017 315 6D+2 0.00107 316 6D-2 0.00142 317 7D 0 0.00361 318 7D+1 0.01082 319 7D-1 0.00340 320 7D+2 0.00907 321 7D-2 0.00986 322 16 O 1S 1.08404 323 2S 0.90884 324 2PX 0.28886 325 2PY 0.37143 326 2PZ 0.29536 327 3S 1.03043 328 3PX 0.61335 329 3PY 0.74603 330 3PZ 0.61322 331 4S 0.95724 332 4PX 0.35356 333 4PY 0.53495 334 4PZ 0.47546 335 5S -0.21614 336 5PX -0.01037 337 5PY 0.03136 338 5PZ 0.01937 339 6D 0 0.00060 340 6D+1 0.00060 341 6D-1 0.00019 342 6D+2 0.00101 343 6D-2 0.00148 344 7D 0 0.00362 345 7D+1 0.01050 346 7D-1 0.00370 347 7D+2 0.00890 348 7D-2 0.01003 349 17 H 1S 0.27680 350 2S 0.50216 351 3S 0.04638 352 4PX 0.01448 353 4PY 0.00838 354 4PZ 0.00568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.806963 -0.419832 -1.634647 -2.308397 -0.031043 -0.981982 2 C -0.419832 11.205523 -0.229617 -0.956685 -1.904982 -0.760759 3 C -1.634647 -0.229617 12.186689 -3.402256 0.138288 -1.498901 4 C -2.308397 -0.956685 -3.402256 14.325250 -0.154465 -1.321715 5 C -0.031043 -1.904982 0.138288 -0.154465 8.078941 -0.040260 6 C -0.981982 -0.760759 -1.498901 -1.321715 -0.040260 10.738913 7 H -0.077409 0.034919 -0.008880 0.013474 -0.086339 0.467634 8 C 0.026625 -0.549808 -0.117417 -0.106627 -0.727039 0.059005 9 O -0.021610 0.019736 0.056926 -0.093938 0.240569 0.031556 10 H 0.007846 -0.004972 -0.010575 -0.022949 -0.081813 0.011419 11 O 0.105871 0.007104 0.039566 -0.001163 -0.045865 -0.101950 12 H 0.004702 0.032877 -0.042581 0.456840 -0.091912 -0.008311 13 H 0.003251 -0.094875 0.503381 -0.083790 0.030380 -0.007730 14 N -0.067639 0.081640 -0.104465 0.063011 -0.060641 0.051402 15 O 0.321335 -0.537332 0.001166 0.021115 0.068699 0.075554 16 O -0.009542 -0.549193 0.342785 0.077900 0.070265 0.019789 17 H 0.518222 -0.101784 0.006925 -0.003450 0.040512 -0.110822 7 8 9 10 11 12 1 C -0.077409 0.026625 -0.021610 0.007846 0.105871 0.004702 2 C 0.034919 -0.549808 0.019736 -0.004972 0.007104 0.032877 3 C -0.008880 -0.117417 0.056926 -0.010575 0.039566 -0.042581 4 C 0.013474 -0.106627 -0.093938 -0.022949 -0.001163 0.456840 5 C -0.086339 -0.727039 0.240569 -0.081813 -0.045865 -0.091912 6 C 0.467634 0.059005 0.031556 0.011419 -0.101950 -0.008311 7 H 0.518052 -0.000332 0.000522 -0.000068 0.006209 -0.000303 8 C -0.000332 6.315165 -0.012159 0.099190 0.310250 -0.011199 9 O 0.000522 -0.012159 8.043889 0.233511 -0.084755 0.009264 10 H -0.000068 0.099190 0.233511 0.435703 0.018277 -0.000638 11 O 0.006209 0.310250 -0.084755 0.018277 8.237136 0.000081 12 H -0.000303 -0.011199 0.009264 -0.000638 0.000081 0.529525 13 H 0.000073 0.003145 0.000047 -0.000003 -0.000002 -0.004312 14 N -0.000325 -0.002754 0.000002 0.000016 -0.000053 -0.000413 15 O 0.000136 0.007767 0.000018 0.000000 -0.000003 0.000020 16 O 0.000028 0.006926 -0.000013 -0.000000 0.000010 0.000132 17 H -0.004011 0.004898 0.000045 -0.000001 -0.000027 0.000064 13 14 15 16 17 1 C 0.003251 -0.067639 0.321335 -0.009542 0.518222 2 C -0.094875 0.081640 -0.537332 -0.549193 -0.101784 3 C 0.503381 -0.104465 0.001166 0.342785 0.006925 4 C -0.083790 0.063011 0.021115 0.077900 -0.003450 5 C 0.030380 -0.060641 0.068699 0.070265 0.040512 6 C -0.007730 0.051402 0.075554 0.019789 -0.110822 7 H 0.000073 -0.000325 0.000136 0.000028 -0.004011 8 C 0.003145 -0.002754 0.007767 0.006926 0.004898 9 O 0.000047 0.000002 0.000018 -0.000013 0.000045 10 H -0.000003 0.000016 0.000000 -0.000000 -0.000001 11 O -0.000002 -0.000053 -0.000003 0.000010 -0.000027 12 H -0.004312 -0.000413 0.000020 0.000132 0.000064 13 H 0.510041 -0.010133 0.000668 0.004671 -0.000234 14 N -0.010133 6.300940 0.413319 0.413010 -0.010297 15 O 0.000668 0.413319 7.811163 -0.052277 0.004493 16 O 0.004671 0.413010 -0.052277 7.812557 0.000587 17 H -0.000234 -0.010297 0.004493 0.000587 0.508759 Mulliken charges: 1 1 C -0.242711 2 C 0.728039 3 C -0.226386 4 C -0.502154 5 C 0.556704 6 C -0.622842 7 H 0.136621 8 C 0.694364 9 O -0.423612 10 H 0.315056 11 O -0.490685 12 H 0.126164 13 H 0.145421 14 N -0.066621 15 O -0.135840 16 O -0.137637 17 H 0.146120 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.096590 2 C 0.728039 3 C -0.080965 4 C -0.375990 5 C 0.556704 6 C -0.486221 8 C 0.694364 9 O -0.108557 11 O -0.490685 14 N -0.066621 15 O -0.135840 16 O -0.137637 Electronic spatial extent (au): = 2448.2367 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4325 Y= 3.3707 Z= 0.0000 Tot= 3.6625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0922 YY= -81.6458 ZZ= -68.0472 XY= -6.9637 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8362 YY= -9.7174 ZZ= 3.8813 XY= -6.9637 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4601 YYY= 102.1143 ZZZ= -0.0000 XYY= -36.5461 XXY= -0.6708 XXZ= -0.0000 XZZ= 0.0558 YZZ= -3.0070 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -453.5633 YYYY= -2511.5592 ZZZZ= -68.4055 XXXY= 18.3473 XXXZ= 0.0000 YYYX= -142.9912 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -537.8203 XXZZ= -98.3977 YYZZ= -406.0533 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 7.7374 N-N= 6.523202396581D+02 E-N=-2.769045336049D+03 KE= 6.233062841002D+02 Symmetry A' KE= 5.995874146969D+02 Symmetry A" KE= 2.371886940333D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.199161 29.127274 2 O -19.176233 29.127164 3 O -19.176131 29.127896 4 O -19.141017 29.126263 5 O -14.570699 22.056848 6 O -10.335714 15.957683 7 O -10.261922 15.953118 8 O -10.231282 15.951872 9 O -10.222140 15.949510 10 O -10.221517 15.950434 11 O -10.221137 15.953172 12 O -10.218907 15.952133 13 O -1.252110 2.568928 14 O -1.140302 2.532322 15 O -1.079253 2.871200 16 O -1.050577 2.874555 17 O -0.918910 1.572671 18 O -0.840235 1.806291 19 O -0.798715 1.644754 20 O -0.749015 1.935081 21 O -0.671928 1.955197 22 O -0.656222 1.734815 23 O -0.614732 1.800427 24 O -0.586874 1.971262 25 O -0.557008 1.775216 26 O -0.554884 1.937713 27 O -0.537660 2.399079 28 O -0.519170 2.340211 29 O -0.496930 1.683726 30 O -0.485061 1.642810 31 O -0.484676 1.604916 32 O -0.471256 1.272637 33 O -0.454705 1.980536 34 O -0.422188 2.039344 35 O -0.413803 1.156998 36 O -0.392560 1.491899 37 O -0.356599 2.336467 38 O -0.336902 2.414291 39 O -0.333612 2.400919 40 O -0.317972 2.610025 41 O -0.313763 2.493937 42 O -0.308196 1.375466 43 O -0.301970 1.196081 44 V -0.123370 2.069528 45 V -0.060924 2.134906 46 V -0.054630 1.319676 47 V -0.015430 0.499849 48 V 0.002961 0.419686 49 V 0.016229 0.289924 50 V 0.022146 1.773324 51 V 0.028640 0.359797 52 V 0.037078 0.374860 53 V 0.037308 0.424734 54 V 0.048673 0.339111 55 V 0.069480 0.409604 56 V 0.073478 0.435763 57 V 0.075527 0.284235 58 V 0.075885 0.322535 59 V 0.079667 0.450709 60 V 0.108586 0.632168 61 V 0.116733 1.102474 62 V 0.118324 0.550798 63 V 0.125860 0.555284 64 V 0.127563 0.735675 65 V 0.129336 0.465767 66 V 0.135264 0.717170 67 V 0.138528 0.845009 68 V 0.143651 0.556343 69 V 0.147139 0.772751 70 V 0.157104 0.836732 71 V 0.167745 1.366882 72 V 0.176180 0.440763 73 V 0.176836 0.833178 74 V 0.178320 0.750643 75 V 0.189271 0.587414 76 V 0.195497 0.829736 77 V 0.200930 0.503681 78 V 0.201960 0.959137 79 V 0.206426 1.081666 80 V 0.209295 0.862926 81 V 0.212538 0.575553 82 V 0.218098 0.869341 83 V 0.224659 0.872028 84 V 0.227360 0.702646 85 V 0.230742 1.294633 86 V 0.243107 0.685643 87 V 0.249664 1.334527 88 V 0.253214 0.936762 89 V 0.261935 0.623252 90 V 0.275825 1.254753 91 V 0.276457 0.648976 92 V 0.277027 1.548203 93 V 0.286129 0.851516 94 V 0.288172 1.051070 95 V 0.299435 1.665446 96 V 0.304971 1.062685 97 V 0.306597 0.632800 98 V 0.310122 1.187322 99 V 0.320212 0.815327 100 V 0.331188 1.296169 101 V 0.350036 1.449297 102 V 0.363764 1.772065 103 V 0.365924 1.253440 104 V 0.400860 1.668686 105 V 0.405777 0.919754 106 V 0.412619 1.371847 107 V 0.430322 1.171148 108 V 0.433376 1.625510 109 V 0.446100 1.358326 110 V 0.454834 1.989788 111 V 0.456975 1.091291 112 V 0.465898 1.566205 113 V 0.490274 1.771359 114 V 0.497539 1.401888 115 V 0.498243 1.242080 116 V 0.502769 1.343063 117 V 0.524148 1.472869 118 V 0.540106 1.263532 119 V 0.543389 1.415401 120 V 0.564210 2.063386 121 V 0.564280 1.454030 122 V 0.571494 1.649955 123 V 0.583552 1.299343 124 V 0.589035 1.817275 125 V 0.592777 1.811835 126 V 0.597795 1.432407 127 V 0.616707 1.629865 128 V 0.620926 1.498337 129 V 0.628967 1.886017 130 V 0.654528 1.903990 131 V 0.658329 1.568263 132 V 0.670719 2.241705 133 V 0.678123 2.163275 134 V 0.683697 1.684344 135 V 0.700252 1.478015 136 V 0.720529 1.411626 137 V 0.726258 1.750005 138 V 0.732120 1.451105 139 V 0.754924 2.303113 140 V 0.764536 2.047854 141 V 0.786868 2.107412 142 V 0.794845 1.954206 143 V 0.799706 1.965949 144 V 0.800679 1.802731 145 V 0.818476 1.455883 146 V 0.829323 2.062904 147 V 0.833365 1.838852 148 V 0.838167 1.847213 149 V 0.871265 1.668479 150 V 0.889909 1.721191 151 V 0.895949 2.021004 152 V 0.900993 2.000022 153 V 0.959129 1.667415 154 V 0.964439 1.617806 155 V 0.989800 2.011176 156 V 0.999614 1.900461 157 V 1.003682 2.180857 158 V 1.020620 2.070967 159 V 1.024250 2.445108 160 V 1.035155 2.022425 161 V 1.056937 2.099377 162 V 1.064644 2.387011 163 V 1.082826 2.148025 164 V 1.087720 2.080360 165 V 1.108307 2.071943 166 V 1.118724 2.404310 167 V 1.121937 2.078542 168 V 1.129691 2.455351 169 V 1.142382 2.198969 170 V 1.143512 1.954529 171 V 1.153882 2.414485 172 V 1.169042 2.366394 173 V 1.180124 2.290968 174 V 1.196419 1.910507 175 V 1.203729 2.328660 176 V 1.209812 2.288796 177 V 1.235606 2.043848 178 V 1.254424 2.352268 179 V 1.259545 2.339745 180 V 1.283296 2.732060 181 V 1.284619 2.158919 182 V 1.297122 2.637825 183 V 1.299431 2.172692 184 V 1.302061 2.405633 185 V 1.333407 2.596447 186 V 1.335137 2.766120 187 V 1.348520 2.200722 188 V 1.373293 2.491808 189 V 1.453059 2.885034 190 V 1.475391 2.859409 191 V 1.495802 2.762018 192 V 1.502616 2.395277 193 V 1.508499 3.030887 194 V 1.522789 3.118310 195 V 1.531419 3.262662 196 V 1.556383 2.480196 197 V 1.562740 3.073092 198 V 1.601481 2.252406 199 V 1.626125 2.641746 200 V 1.626301 3.224012 201 V 1.639802 3.518488 202 V 1.656205 3.151893 203 V 1.703235 3.030447 204 V 1.732112 2.984440 205 V 1.746134 4.056855 206 V 1.749483 2.618529 207 V 1.754582 3.168695 208 V 1.764533 3.304158 209 V 1.794365 2.692333 210 V 1.809472 3.184241 211 V 1.818155 3.683896 212 V 1.840279 3.821071 213 V 1.867687 3.030241 214 V 1.891546 3.138671 215 V 1.905705 2.864092 216 V 1.918810 3.188236 217 V 1.948275 2.788602 218 V 2.004528 2.978043 219 V 2.028539 3.658881 220 V 2.056813 3.016380 221 V 2.063381 3.587917 222 V 2.142980 3.141947 223 V 2.180964 3.389579 224 V 2.193267 3.124227 225 V 2.262121 3.264623 226 V 2.291190 4.041046 227 V 2.307784 3.977337 228 V 2.346088 4.528410 229 V 2.416995 4.025331 230 V 2.495345 3.893704 231 V 2.521411 3.914214 232 V 2.524385 4.371056 233 V 2.579063 4.034394 234 V 2.594030 4.159508 235 V 2.600146 6.254681 236 V 2.605939 3.859570 237 V 2.663192 4.297982 238 V 2.671589 4.419344 239 V 2.701885 4.397833 240 V 2.715666 4.383917 241 V 2.737180 6.136512 242 V 2.749441 4.381987 243 V 2.772825 4.278118 244 V 2.777190 4.295732 245 V 2.794948 6.262229 246 V 2.835744 4.326714 247 V 2.841817 6.202084 248 V 2.859497 6.226761 249 V 2.894739 6.310065 250 V 2.937100 5.047765 251 V 3.010946 5.635349 252 V 3.045520 5.337576 253 V 3.051707 4.794585 254 V 3.077298 6.362171 255 V 3.086370 5.370440 256 V 3.089961 4.927675 257 V 3.113359 5.302436 258 V 3.161086 5.791073 259 V 3.181163 5.818940 260 V 3.244871 4.963256 261 V 3.263077 4.966182 262 V 3.273652 5.388387 263 V 3.285062 5.044008 264 V 3.336013 5.094476 265 V 3.348864 5.108676 266 V 3.353123 5.707877 267 V 3.404220 6.226070 268 V 3.420779 6.433054 269 V 3.438901 5.196067 270 V 3.439384 6.026415 271 V 3.459199 6.137391 272 V 3.488484 6.354601 273 V 3.523395 6.162542 274 V 3.541365 5.324775 275 V 3.564094 5.380145 276 V 3.565107 6.210433 277 V 3.575351 6.750985 278 V 3.577276 5.472282 279 V 3.587748 5.382541 280 V 3.615833 6.099839 281 V 3.619328 6.299251 282 V 3.639696 5.738195 283 V 3.741327 6.340931 284 V 3.742121 5.562270 285 V 3.753454 6.241854 286 V 3.780697 8.393199 287 V 3.827161 6.250664 288 V 3.846829 6.449113 289 V 3.853868 6.237467 290 V 3.908812 6.412126 291 V 3.918783 6.387522 292 V 3.956803 6.425773 293 V 3.987580 6.363888 294 V 4.022277 6.252303 295 V 4.063871 6.030801 296 V 4.099707 6.318307 297 V 4.117823 6.569436 298 V 4.287015 7.436689 299 V 4.412199 9.764207 300 V 4.520312 7.248167 301 V 4.607018 7.510004 302 V 4.630904 8.598367 303 V 4.789156 7.712849 304 V 4.798963 7.971153 305 V 4.799584 7.643561 306 V 4.814031 7.527314 307 V 4.936988 11.767166 308 V 4.998027 11.541757 309 V 5.010948 11.675091 310 V 5.027862 11.799670 311 V 5.028204 10.445427 312 V 5.039514 9.188829 313 V 5.101533 9.541854 314 V 5.240340 11.257283 315 V 5.289523 9.013079 316 V 5.470200 10.055462 317 V 5.500153 10.207482 318 V 5.521643 11.245626 319 V 5.836704 12.161967 320 V 5.981843 12.165761 321 V 6.118082 12.257115 322 V 6.328589 12.145110 323 V 6.707899 10.160634 324 V 6.725176 10.182149 325 V 6.726947 10.174500 326 V 6.783993 10.255229 327 V 6.800835 10.240988 328 V 6.824506 10.330417 329 V 6.863188 10.320224 330 V 6.908530 10.368897 331 V 6.936720 10.391469 332 V 6.945333 10.406722 333 V 6.993391 10.511259 334 V 7.031140 10.505600 335 V 7.056525 10.488968 336 V 7.152884 10.629968 337 V 7.160004 10.588385 338 V 7.216382 10.690241 339 V 7.250480 10.763999 340 V 7.282181 10.875421 341 V 7.294177 10.849283 342 V 7.358692 10.814369 343 V 23.667094 60.285925 344 V 23.935715 60.343225 345 V 24.022456 60.385446 346 V 24.032302 60.402049 347 V 24.127100 60.477162 348 V 24.142226 60.462310 349 V 24.163254 60.505643 350 V 35.547256 89.030479 351 V 49.912078 123.699485 352 V 49.933862 123.696260 353 V 50.029712 123.670131 354 V 50.055136 123.663843 Total kinetic energy from orbitals= 6.233062841002D+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: C7H5O4N p-nitrobenzoic acid Storage needed: 377484 in NPA, 502642 in NBO (********** available) GSVD: LWork= 57612 too small for GESVD, short by 76158 words or 76158 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99903 -10.07150 2 C 1 S Val( 2S) 0.95104 -0.20604 3 C 1 S Ryd( 3S) 0.00149 1.15709 4 C 1 S Ryd( 4S) 0.00012 1.53099 5 C 1 S Ryd( 5S) 0.00001 20.79025 6 C 1 px Val( 2p) 1.15850 -0.10337 7 C 1 px Ryd( 4p) 0.00580 1.03424 8 C 1 px Ryd( 3p) 0.00034 0.42817 9 C 1 px Ryd( 5p) 0.00011 3.43452 10 C 1 py Val( 2p) 1.10212 -0.09607 11 C 1 py Ryd( 4p) 0.00538 1.08150 12 C 1 py Ryd( 3p) 0.00044 0.64602 13 C 1 py Ryd( 5p) 0.00018 3.41730 14 C 1 pz Val( 2p) 0.95341 -0.14894 15 C 1 pz Ryd( 4p) 0.00130 0.49199 16 C 1 pz Ryd( 3p) 0.00041 0.31355 17 C 1 pz Ryd( 5p) 0.00003 2.75384 18 C 1 dxy Ryd( 3d) 0.00087 2.08090 19 C 1 dxy Ryd( 4d) 0.00074 3.68435 20 C 1 dxz Ryd( 3d) 0.00049 1.20596 21 C 1 dxz Ryd( 4d) 0.00005 3.09787 22 C 1 dyz Ryd( 3d) 0.00033 1.24822 23 C 1 dyz Ryd( 4d) 0.00014 3.12471 24 C 1 dx2y2 Ryd( 3d) 0.00078 2.12080 25 C 1 dx2y2 Ryd( 4d) 0.00043 3.64586 26 C 1 dz2 Ryd( 3d) 0.00169 1.75301 27 C 1 dz2 Ryd( 4d) 0.00006 3.40207 28 C 2 S Cor( 1S) 1.99876 -10.12568 29 C 2 S Val( 2S) 0.88128 -0.20249 30 C 2 S Ryd( 3S) 0.00071 1.03527 31 C 2 S Ryd( 4S) 0.00021 1.48639 32 C 2 S Ryd( 5S) 0.00001 20.51459 33 C 2 px Val( 2p) 1.11003 -0.11508 34 C 2 px Ryd( 4p) 0.00741 1.37222 35 C 2 px Ryd( 3p) 0.00051 0.49190 36 C 2 px Ryd( 5p) 0.00014 3.24466 37 C 2 py Val( 2p) 0.84673 -0.10030 38 C 2 py Ryd( 4p) 0.00663 0.86045 39 C 2 py Ryd( 3p) 0.00010 0.72694 40 C 2 py Ryd( 5p) 0.00010 3.28371 41 C 2 pz Val( 2p) 1.04881 -0.16974 42 C 2 pz Ryd( 4p) 0.00049 0.55733 43 C 2 pz Ryd( 3p) 0.00035 0.45611 44 C 2 pz Ryd( 5p) 0.00005 2.57411 45 C 2 dxy Ryd( 3d) 0.00063 2.23232 46 C 2 dxy Ryd( 4d) 0.00055 3.82453 47 C 2 dxz Ryd( 3d) 0.00038 1.29938 48 C 2 dxz Ryd( 4d) 0.00022 3.15048 49 C 2 dyz Ryd( 3d) 0.00041 1.29433 50 C 2 dyz Ryd( 4d) 0.00008 3.12982 51 C 2 dx2y2 Ryd( 3d) 0.00124 2.00580 52 C 2 dx2y2 Ryd( 4d) 0.00079 3.62701 53 C 2 dz2 Ryd( 3d) 0.00116 1.80461 54 C 2 dz2 Ryd( 4d) 0.00019 3.36722 55 C 3 S Cor( 1S) 1.99903 -10.07210 56 C 3 S Val( 2S) 0.95077 -0.20686 57 C 3 S Ryd( 3S) 0.00154 1.17699 58 C 3 S Ryd( 4S) 0.00013 1.40504 59 C 3 S Ryd( 5S) 0.00001 20.88498 60 C 3 px Val( 2p) 1.15563 -0.10408 61 C 3 px Ryd( 4p) 0.00588 1.02272 62 C 3 px Ryd( 3p) 0.00032 0.44882 63 C 3 px Ryd( 5p) 0.00012 3.42518 64 C 3 py Val( 2p) 1.10453 -0.09683 65 C 3 py Ryd( 4p) 0.00543 1.09706 66 C 3 py Ryd( 3p) 0.00044 0.63016 67 C 3 py Ryd( 5p) 0.00017 3.40465 68 C 3 pz Val( 2p) 0.95418 -0.14968 69 C 3 pz Ryd( 4p) 0.00130 0.49123 70 C 3 pz Ryd( 3p) 0.00041 0.31370 71 C 3 pz Ryd( 5p) 0.00003 2.75174 72 C 3 dxy Ryd( 3d) 0.00087 2.05867 73 C 3 dxy Ryd( 4d) 0.00075 3.68771 74 C 3 dxz Ryd( 3d) 0.00048 1.20110 75 C 3 dxz Ryd( 4d) 0.00006 3.10536 76 C 3 dyz Ryd( 3d) 0.00032 1.23659 77 C 3 dyz Ryd( 4d) 0.00015 3.12815 78 C 3 dx2y2 Ryd( 3d) 0.00081 2.12861 79 C 3 dx2y2 Ryd( 4d) 0.00041 3.64693 80 C 3 dz2 Ryd( 3d) 0.00170 1.74744 81 C 3 dz2 Ryd( 4d) 0.00006 3.40645 82 C 4 S Cor( 1S) 1.99908 -10.07239 83 C 4 S Val( 2S) 0.94503 -0.20182 84 C 4 S Ryd( 4S) 0.00123 1.24027 85 C 4 S Ryd( 3S) 0.00012 1.09229 86 C 4 S Ryd( 5S) 0.00001 21.10018 87 C 4 px Val( 2p) 1.15368 -0.09528 88 C 4 px Ryd( 4p) 0.00595 1.01039 89 C 4 px Ryd( 3p) 0.00029 0.44071 90 C 4 px Ryd( 5p) 0.00009 3.45438 91 C 4 py Val( 2p) 1.08595 -0.09119 92 C 4 py Ryd( 4p) 0.00433 1.08575 93 C 4 py Ryd( 3p) 0.00055 0.68939 94 C 4 py Ryd( 5p) 0.00018 3.43955 95 C 4 pz Val( 2p) 0.95411 -0.14847 96 C 4 pz Ryd( 4p) 0.00090 0.50959 97 C 4 pz Ryd( 3p) 0.00042 0.29025 98 C 4 pz Ryd( 5p) 0.00003 2.76429 99 C 4 dxy Ryd( 3d) 0.00081 2.08482 100 C 4 dxy Ryd( 4d) 0.00073 3.68966 101 C 4 dxz Ryd( 3d) 0.00039 1.22014 102 C 4 dxz Ryd( 4d) 0.00007 3.07287 103 C 4 dyz Ryd( 3d) 0.00030 1.27043 104 C 4 dyz Ryd( 4d) 0.00013 3.10882 105 C 4 dx2y2 Ryd( 3d) 0.00068 2.12838 106 C 4 dx2y2 Ryd( 4d) 0.00048 3.66145 107 C 4 dz2 Ryd( 3d) 0.00151 1.73672 108 C 4 dz2 Ryd( 4d) 0.00008 3.37901 109 C 5 S Cor( 1S) 1.99889 -10.08705 110 C 5 S Val( 2S) 0.91367 -0.19291 111 C 5 S Ryd( 3S) 0.00107 1.10056 112 C 5 S Ryd( 4S) 0.00009 1.49734 113 C 5 S Ryd( 5S) 0.00001 21.11764 114 C 5 px Val( 2p) 1.10680 -0.10762 115 C 5 px Ryd( 4p) 0.00633 1.25887 116 C 5 px Ryd( 3p) 0.00042 0.86286 117 C 5 px Ryd( 5p) 0.00014 3.23287 118 C 5 py Val( 2p) 1.07374 -0.12029 119 C 5 py Ryd( 4p) 0.00692 1.22215 120 C 5 py Ryd( 3p) 0.00012 1.15258 121 C 5 py Ryd( 5p) 0.00012 3.16134 122 C 5 pz Val( 2p) 1.02190 -0.15367 123 C 5 pz Ryd( 3p) 0.00049 0.55656 124 C 5 pz Ryd( 4p) 0.00015 0.76153 125 C 5 pz Ryd( 5p) 0.00005 2.33826 126 C 5 dxy Ryd( 3d) 0.00076 1.88764 127 C 5 dxy Ryd( 4d) 0.00067 3.74129 128 C 5 dxz Ryd( 3d) 0.00040 1.10316 129 C 5 dxz Ryd( 4d) 0.00026 3.31324 130 C 5 dyz Ryd( 3d) 0.00022 1.03335 131 C 5 dyz Ryd( 4d) 0.00015 3.31354 132 C 5 dx2y2 Ryd( 3d) 0.00139 2.13932 133 C 5 dx2y2 Ryd( 4d) 0.00079 3.66929 134 C 5 dz2 Ryd( 3d) 0.00130 1.71862 135 C 5 dz2 Ryd( 4d) 0.00005 3.49575 136 C 6 S Cor( 1S) 1.99908 -10.06995 137 C 6 S Val( 2S) 0.94657 -0.19958 138 C 6 S Ryd( 3S) 0.00135 1.22890 139 C 6 S Ryd( 4S) 0.00011 1.56517 140 C 6 S Ryd( 5S) 0.00002 20.66774 141 C 6 px Val( 2p) 1.15138 -0.09375 142 C 6 px Ryd( 4p) 0.00596 0.99519 143 C 6 px Ryd( 3p) 0.00031 0.46132 144 C 6 px Ryd( 5p) 0.00008 3.44420 145 C 6 py Val( 2p) 1.08830 -0.08803 146 C 6 py Ryd( 4p) 0.00455 1.06753 147 C 6 py Ryd( 3p) 0.00038 0.70924 148 C 6 py Ryd( 5p) 0.00019 3.49144 149 C 6 pz Val( 2p) 0.94247 -0.14564 150 C 6 pz Ryd( 4p) 0.00079 0.49990 151 C 6 pz Ryd( 3p) 0.00042 0.29855 152 C 6 pz Ryd( 5p) 0.00002 2.76844 153 C 6 dxy Ryd( 3d) 0.00085 2.09833 154 C 6 dxy Ryd( 4d) 0.00074 3.71641 155 C 6 dxz Ryd( 3d) 0.00040 1.19417 156 C 6 dxz Ryd( 4d) 0.00007 3.10477 157 C 6 dyz Ryd( 3d) 0.00033 1.24137 158 C 6 dyz Ryd( 4d) 0.00014 3.13521 159 C 6 dx2y2 Ryd( 3d) 0.00087 2.08019 160 C 6 dx2y2 Ryd( 4d) 0.00051 3.66824 161 C 6 dz2 Ryd( 3d) 0.00146 1.72163 162 C 6 dz2 Ryd( 4d) 0.00005 3.40258 163 H 7 S Val( 1S) 0.75905 0.03496 164 H 7 S Ryd( 2S) 0.00067 1.24000 165 H 7 S Ryd( 3S) 0.00016 1.76356 166 H 7 px Ryd( 2p) 0.00031 2.81308 167 H 7 py Ryd( 2p) 0.00016 2.67966 168 H 7 pz Ryd( 2p) 0.00019 1.90780 169 C 8 S Cor( 1S) 1.99931 -10.21864 170 C 8 S Val( 2S) 0.76113 -0.16198 171 C 8 S Ryd( 4S) 0.00346 1.21138 172 C 8 S Ryd( 3S) 0.00020 0.94719 173 C 8 S Ryd( 5S) 0.00005 21.55835 174 C 8 px Val( 2p) 0.71632 -0.05308 175 C 8 px Ryd( 4p) 0.01669 1.23240 176 C 8 px Ryd( 3p) 0.00038 0.42579 177 C 8 px Ryd( 5p) 0.00024 2.73394 178 C 8 py Val( 2p) 0.91990 -0.08388 179 C 8 py Ryd( 4p) 0.00819 1.31481 180 C 8 py Ryd( 3p) 0.00066 0.48099 181 C 8 py Ryd( 5p) 0.00017 2.10221 182 C 8 pz Val( 2p) 0.76196 -0.15891 183 C 8 pz Ryd( 4p) 0.00084 0.77413 184 C 8 pz Ryd( 3p) 0.00057 0.32360 185 C 8 pz Ryd( 5p) 0.00015 2.37667 186 C 8 dxy Ryd( 4d) 0.00121 3.59956 187 C 8 dxy Ryd( 3d) 0.00010 3.47068 188 C 8 dxz Ryd( 4d) 0.00170 2.81700 189 C 8 dxz Ryd( 3d) 0.00004 2.47142 190 C 8 dyz Ryd( 4d) 0.00091 2.60432 191 C 8 dyz Ryd( 3d) 0.00013 2.35435 192 C 8 dx2y2 Ryd( 4d) 0.00211 3.42656 193 C 8 dx2y2 Ryd( 3d) 0.00011 3.22495 194 C 8 dz2 Ryd( 3d) 0.00036 2.84749 195 C 8 dz2 Ryd( 4d) 0.00028 2.91553 196 O 9 S Cor( 1S) 1.99975 -18.98696 197 O 9 S Val( 2S) 1.68287 -0.96990 198 O 9 S Ryd( 3S) 0.00049 1.47123 199 O 9 S Ryd( 4S) 0.00006 2.54209 200 O 9 S Ryd( 5S) 0.00000 49.01665 201 O 9 px Val( 2p) 1.65142 -0.37934 202 O 9 px Ryd( 3p) 0.00120 0.48177 203 O 9 px Ryd( 4p) 0.00025 1.28075 204 O 9 px Ryd( 5p) 0.00007 4.96707 205 O 9 py Val( 2p) 1.51623 -0.35296 206 O 9 py Ryd( 3p) 0.00192 0.82990 207 O 9 py Ryd( 4p) 0.00010 1.34632 208 O 9 py Ryd( 5p) 0.00004 5.22550 209 O 9 pz Val( 2p) 1.82246 -0.36606 210 O 9 pz Ryd( 3p) 0.00118 0.40673 211 O 9 pz Ryd( 4p) 0.00005 1.07270 212 O 9 pz Ryd( 5p) 0.00001 4.71980 213 O 9 dxy Ryd( 3d) 0.00454 1.77028 214 O 9 dxy Ryd( 4d) 0.00004 6.92097 215 O 9 dxz Ryd( 3d) 0.00391 1.50132 216 O 9 dxz Ryd( 4d) 0.00003 6.75597 217 O 9 dyz Ryd( 3d) 0.00042 1.37060 218 O 9 dyz Ryd( 4d) 0.00002 6.67738 219 O 9 dx2y2 Ryd( 3d) 0.00494 1.94904 220 O 9 dx2y2 Ryd( 4d) 0.00006 6.95547 221 O 9 dz2 Ryd( 3d) 0.00311 1.70163 222 O 9 dz2 Ryd( 4d) 0.00000 6.81888 223 H 10 S Val( 1S) 0.49991 0.06733 224 H 10 S Ryd( 2S) 0.00128 1.36347 225 H 10 S Ryd( 3S) 0.00044 1.46573 226 H 10 px Ryd( 2p) 0.00039 2.03208 227 H 10 py Ryd( 2p) 0.00027 2.88364 228 H 10 pz Ryd( 2p) 0.00060 1.86019 229 O 11 S Cor( 1S) 1.99974 -18.87073 230 O 11 S Val( 2S) 1.70189 -0.92259 231 O 11 S Ryd( 4S) 0.00144 1.51286 232 O 11 S Ryd( 3S) 0.00017 1.20405 233 O 11 S Ryd( 5S) 0.00000 49.52140 234 O 11 px Val( 2p) 1.65313 -0.31964 235 O 11 px Ryd( 3p) 0.00174 0.65852 236 O 11 px Ryd( 4p) 0.00011 1.12946 237 O 11 px Ryd( 5p) 0.00005 5.37649 238 O 11 py Val( 2p) 1.76121 -0.30551 239 O 11 py Ryd( 3p) 0.00224 0.81351 240 O 11 py Ryd( 4p) 0.00009 1.00569 241 O 11 py Ryd( 5p) 0.00003 5.22506 242 O 11 pz Val( 2p) 1.45056 -0.28111 243 O 11 pz Ryd( 3p) 0.00048 0.57699 244 O 11 pz Ryd( 4p) 0.00005 0.89271 245 O 11 pz Ryd( 5p) 0.00001 4.91158 246 O 11 dxy Ryd( 3d) 0.00623 1.98141 247 O 11 dxy Ryd( 4d) 0.00004 6.97061 248 O 11 dxz Ryd( 3d) 0.00420 1.55905 249 O 11 dxz Ryd( 4d) 0.00002 6.81552 250 O 11 dyz Ryd( 3d) 0.00204 1.49760 251 O 11 dyz Ryd( 4d) 0.00002 6.75597 252 O 11 dx2y2 Ryd( 3d) 0.00671 1.79051 253 O 11 dx2y2 Ryd( 4d) 0.00008 6.95836 254 O 11 dz2 Ryd( 3d) 0.00220 1.69936 255 O 11 dz2 Ryd( 4d) 0.00001 6.84457 256 H 12 S Val( 1S) 0.76453 0.02904 257 H 12 S Ryd( 2S) 0.00056 1.27945 258 H 12 S Ryd( 3S) 0.00017 1.73161 259 H 12 px Ryd( 2p) 0.00032 2.82572 260 H 12 py Ryd( 2p) 0.00014 2.66516 261 H 12 pz Ryd( 2p) 0.00020 1.90419 262 H 13 S Val( 1S) 0.75104 0.03032 263 H 13 S Ryd( 2S) 0.00096 1.24104 264 H 13 S Ryd( 3S) 0.00015 1.69363 265 H 13 px Ryd( 2p) 0.00028 2.79494 266 H 13 py Ryd( 2p) 0.00018 2.71030 267 H 13 pz Ryd( 2p) 0.00017 1.93016 268 N 14 S Cor( 1S) 1.99945 -14.42454 269 N 14 S Val( 2S) 1.09157 -0.54658 270 N 14 S Ryd( 4S) 0.00444 1.24612 271 N 14 S Ryd( 3S) 0.00047 0.92350 272 N 14 S Ryd( 5S) 0.00001 35.26529 273 N 14 px Val( 2p) 1.00147 -0.28657 274 N 14 px Ryd( 4p) 0.01823 1.13309 275 N 14 px Ryd( 3p) 0.00022 0.61414 276 N 14 px Ryd( 5p) 0.00005 4.49832 277 N 14 py Val( 2p) 1.20171 -0.32165 278 N 14 py Ryd( 4p) 0.01065 0.93802 279 N 14 py Ryd( 3p) 0.00123 0.62986 280 N 14 py Ryd( 5p) 0.00005 4.29089 281 N 14 pz Val( 2p) 1.15869 -0.33850 282 N 14 pz Ryd( 4p) 0.00155 0.65818 283 N 14 pz Ryd( 3p) 0.00033 0.55741 284 N 14 pz Ryd( 5p) 0.00004 3.63489 285 N 14 dxy Ryd( 3d) 0.00387 2.49133 286 N 14 dxy Ryd( 4d) 0.00022 5.05500 287 N 14 dxz Ryd( 3d) 0.00470 1.86693 288 N 14 dxz Ryd( 4d) 0.00001 4.42171 289 N 14 dyz Ryd( 3d) 0.00098 1.73802 290 N 14 dyz Ryd( 4d) 0.00001 4.43294 291 N 14 dx2y2 Ryd( 3d) 0.00460 2.40874 292 N 14 dx2y2 Ryd( 4d) 0.00007 4.93940 293 N 14 dz2 Ryd( 3d) 0.00085 1.99221 294 N 14 dz2 Ryd( 4d) 0.00012 4.61455 295 O 15 S Cor( 1S) 1.99979 -18.96239 296 O 15 S Val( 2S) 1.74800 -0.92186 297 O 15 S Ryd( 3S) 0.00137 1.41749 298 O 15 S Ryd( 4S) 0.00016 2.00294 299 O 15 S Ryd( 5S) 0.00000 49.33875 300 O 15 px Val( 2p) 1.39535 -0.28766 301 O 15 px Ryd( 3p) 0.00221 0.66783 302 O 15 px Ryd( 4p) 0.00016 0.98575 303 O 15 px Ryd( 5p) 0.00007 5.34598 304 O 15 py Val( 2p) 1.77144 -0.30743 305 O 15 py Ryd( 3p) 0.00241 0.73560 306 O 15 py Ryd( 4p) 0.00016 0.91271 307 O 15 py Ryd( 5p) 0.00001 5.18209 308 O 15 pz Val( 2p) 1.43964 -0.30042 309 O 15 pz Ryd( 3p) 0.00155 0.55968 310 O 15 pz Ryd( 4p) 0.00019 0.83437 311 O 15 pz Ryd( 5p) 0.00000 4.92982 312 O 15 dxy Ryd( 3d) 0.00363 2.07799 313 O 15 dxy Ryd( 4d) 0.00002 6.99644 314 O 15 dxz Ryd( 3d) 0.00282 1.81038 315 O 15 dxz Ryd( 4d) 0.00002 6.81889 316 O 15 dyz Ryd( 3d) 0.00127 1.63380 317 O 15 dyz Ryd( 4d) 0.00002 6.67793 318 O 15 dx2y2 Ryd( 3d) 0.00417 2.04002 319 O 15 dx2y2 Ryd( 4d) 0.00005 6.98686 320 O 15 dz2 Ryd( 3d) 0.00125 1.79119 321 O 15 dz2 Ryd( 4d) 0.00001 6.78412 322 O 16 S Cor( 1S) 1.99979 -18.96244 323 O 16 S Val( 2S) 1.74816 -0.92190 324 O 16 S Ryd( 3S) 0.00136 1.41885 325 O 16 S Ryd( 4S) 0.00016 2.00381 326 O 16 S Ryd( 5S) 0.00000 49.33827 327 O 16 px Val( 2p) 1.40777 -0.28836 328 O 16 px Ryd( 3p) 0.00226 0.67009 329 O 16 px Ryd( 4p) 0.00016 0.99181 330 O 16 px Ryd( 5p) 0.00007 5.34009 331 O 16 py Val( 2p) 1.75902 -0.30677 332 O 16 py Ryd( 3p) 0.00236 0.73477 333 O 16 py Ryd( 4p) 0.00016 0.90737 334 O 16 py Ryd( 5p) 0.00002 5.18692 335 O 16 pz Val( 2p) 1.44079 -0.30049 336 O 16 pz Ryd( 3p) 0.00155 0.55962 337 O 16 pz Ryd( 4p) 0.00020 0.83407 338 O 16 pz Ryd( 5p) 0.00000 4.92982 339 O 16 dxy Ryd( 3d) 0.00365 2.08186 340 O 16 dxy Ryd( 4d) 0.00002 6.99517 341 O 16 dxz Ryd( 3d) 0.00272 1.80448 342 O 16 dxz Ryd( 4d) 0.00002 6.81419 343 O 16 dyz Ryd( 3d) 0.00136 1.63952 344 O 16 dyz Ryd( 4d) 0.00002 6.68280 345 O 16 dx2y2 Ryd( 3d) 0.00415 2.03600 346 O 16 dx2y2 Ryd( 4d) 0.00005 6.98849 347 O 16 dz2 Ryd( 3d) 0.00125 1.79115 348 O 16 dz2 Ryd( 4d) 0.00001 6.78449 349 H 17 S Val( 1S) 0.75068 0.03166 350 H 17 S Ryd( 2S) 0.00096 1.24421 351 H 17 S Ryd( 3S) 0.00015 1.69113 352 H 17 px Ryd( 2p) 0.00029 2.80373 353 H 17 py Ryd( 2p) 0.00017 2.70200 354 H 17 pz Ryd( 2p) 0.00017 1.93154 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 8 Population inversion found on atom O 11 Population inversion found on atom N 14 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.18529 1.99903 4.16506 0.02120 6.18529 C 2 0.09202 1.99876 3.88685 0.02237 5.90798 C 3 -0.18551 1.99903 4.16510 0.02138 6.18551 C 4 -0.15714 1.99908 4.13876 0.01929 6.15714 C 5 -0.13688 1.99889 4.11611 0.02188 6.13688 C 6 -0.14739 1.99908 4.12871 0.01959 6.14739 H 7 0.23946 0.00000 0.75905 0.00149 0.76054 C 8 0.80283 1.99931 3.15932 0.03854 5.19717 O 9 -0.69517 1.99975 6.67298 0.02244 8.69517 H 10 0.49712 0.00000 0.49991 0.00298 0.50288 O 11 -0.59449 1.99974 6.56678 0.02796 8.59449 H 12 0.23408 0.00000 0.76453 0.00139 0.76592 H 13 0.24722 0.00000 0.75104 0.00174 0.75278 N 14 0.49442 1.99945 4.45344 0.05269 6.50558 O 15 -0.37580 1.99979 6.35443 0.02157 8.37580 O 16 -0.37706 1.99979 6.35573 0.02154 8.37706 H 17 0.24758 0.00000 0.75068 0.00174 0.75242 ======================================================================= * Total * 0.00000 23.99171 61.68848 0.31981 86.00000 Natural Population -------------------------------------------------------- Core 23.99171 ( 99.9655% of 24) Valence 61.68848 ( 99.4976% of 62) Natural Minimal Basis 85.68019 ( 99.6281% of 86) Natural Rydberg Basis 0.31981 ( 0.3719% of 86) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.21)4p( 0.01) C 2 [core]2S( 0.88)2p( 3.01)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.21)4p( 0.01) C 4 [core]2S( 0.95)2p( 3.19)4p( 0.01) C 5 [core]2S( 0.91)2p( 3.20)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.18)4p( 0.01) H 7 1S( 0.76) C 8 [core]2S( 0.76)2p( 2.40)4p( 0.03)4d( 0.01) O 9 [core]2S( 1.68)2p( 4.99)3d( 0.02) H 10 1S( 0.50) O 11 [core]2S( 1.70)2p( 4.86)3d( 0.02) H 12 1S( 0.76) H 13 1S( 0.75) N 14 [core]2S( 1.09)2p( 3.36)3d( 0.01)4p( 0.03) O 15 [core]2S( 1.75)2p( 4.61)3p( 0.01)3d( 0.01) O 16 [core]2S( 1.75)2p( 4.61)3p( 0.01)3d( 0.01) H 17 1S( 0.75) 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 80.78505 5.21495 12 21 0 10 11 7 0.50 2(2) 1.90 80.78409 5.21591 12 21 0 10 11 7 0.50 3(3) 1.90 80.78505 5.21495 12 21 0 10 11 7 0.50 4(1) 1.80 81.51425 4.48575 12 19 0 12 4 6 0.50 5(2) 1.80 81.51320 4.48680 12 19 0 12 4 6 0.50 6(3) 1.80 81.51425 4.48575 12 19 0 12 4 6 0.50 7(1) 1.70 81.51425 4.48575 12 19 0 12 4 6 0.50 8(2) 1.70 81.51320 4.48680 12 19 0 12 4 6 0.50 9(3) 1.70 81.51425 4.48575 12 19 0 12 4 6 0.50 10(1) 1.60 83.36346 2.63654 12 22 0 9 1 6 0.50 11(2) 1.60 83.36240 2.63760 12 22 0 9 1 6 0.50 12(3) 1.60 83.36346 2.63654 12 22 0 9 1 6 0.50 13(1) 1.50 81.95382 4.04618 12 21 0 10 2 8 1.01 14(2) 1.50 83.36346 2.63654 12 22 0 9 1 6 0.50 15(3) 1.50 83.36240 2.63760 12 22 0 9 1 6 0.50 16(4) 1.50 83.36346 2.63654 12 22 0 9 1 6 0.50 17(1) 1.60 83.36346 2.63654 12 22 0 9 1 6 0.50 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 23.99173 ( 99.966% of 24) Valence Lewis 59.37173 ( 95.761% of 62) ================== ============================ Total Lewis 83.36346 ( 96.934% of 86) ----------------------------------------------------- Valence non-Lewis 2.44189 ( 2.839% of 86) Rydberg non-Lewis 0.19466 ( 0.226% of 86) ================== ============================ Total non-Lewis 2.63654 ( 3.066% of 86) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97522) BD ( 1) C 1 - C 2 ( 48.95%) 0.6996* C 1 s( 34.28%)p 1.91( 65.58%)d 0.00( 0.14%) 0.0001 0.5853 -0.0126 -0.0028 -0.0002 -0.6849 -0.0060 0.0110 -0.0023 -0.4308 0.0298 0.0039 0.0009 0.0000 0.0000 0.0000 0.0000 0.0144 0.0104 0.0000 0.0000 0.0000 0.0000 0.0141 0.0048 -0.0296 0.0032 ( 51.05%) 0.7145* C 2 s( 38.17%)p 1.62( 61.76%)d 0.00( 0.07%) -0.0001 0.6178 -0.0009 -0.0035 -0.0003 0.7025 -0.0143 -0.0072 -0.0013 0.3512 0.0199 -0.0045 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 0.0101 0.0000 0.0000 0.0000 0.0000 0.0098 0.0070 -0.0201 0.0038 2. (1.63259) BD ( 2) C 1 - C 2 ( 46.24%) 0.6800* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0047 0.0140 0.0037 0.0000 0.0000 -0.0229 -0.0047 0.0025 -0.0015 0.0000 0.0000 0.0000 0.0000 ( 53.76%) 0.7332* C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0061 0.0106 0.0061 0.0000 0.0000 0.0066 0.0055 0.0064 0.0036 0.0000 0.0000 0.0000 0.0000 3. (1.97465) BD ( 1) C 1 - C 6 ( 50.38%) 0.7098* C 1 s( 36.05%)p 1.77( 63.85%)d 0.00( 0.11%) 0.0001 -0.6002 0.0154 -0.0021 -0.0004 -0.0118 0.0416 -0.0061 0.0008 -0.7977 0.0132 0.0111 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0090 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0152 0.0120 0.0250 -0.0014 ( 49.62%) 0.7044* C 6 s( 35.68%)p 1.80( 64.21%)d 0.00( 0.11%) -0.0001 -0.5972 0.0149 -0.0001 -0.0005 -0.0363 0.0424 -0.0043 0.0011 0.7992 -0.0119 -0.0111 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0061 0.0019 0.0000 0.0000 0.0000 0.0000 0.0165 0.0124 0.0244 -0.0012 4. (1.97517) BD ( 1) C 1 - H 17 ( 62.41%) 0.7900* C 1 s( 29.54%)p 2.38( 70.42%)d 0.00( 0.04%) -0.0003 0.5430 0.0221 0.0009 -0.0002 0.7270 0.0084 0.0038 -0.0025 -0.4189 -0.0072 0.0016 0.0037 0.0000 0.0000 0.0000 0.0000 -0.0108 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0039 0.0053 -0.0116 -0.0024 ( 37.59%) 0.6131* H 17 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0014 0.0008 -0.0171 0.0128 0.0000 5. (1.97524) BD ( 1) C 2 - C 3 ( 51.01%) 0.7142* C 2 s( 38.18%)p 1.62( 61.75%)d 0.00( 0.07%) -0.0001 0.6179 -0.0012 -0.0035 -0.0003 -0.7110 0.0138 0.0073 0.0012 0.3336 0.0200 -0.0044 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.0098 0.0000 0.0000 0.0000 0.0000 0.0101 0.0075 -0.0201 0.0037 ( 48.99%) 0.6999* C 3 s( 34.34%)p 1.91( 65.52%)d 0.00( 0.14%) 0.0001 0.5858 -0.0125 -0.0030 -0.0001 0.6956 0.0052 -0.0110 0.0025 -0.4126 0.0299 0.0035 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0137 -0.0101 0.0000 0.0000 0.0000 0.0000 0.0147 0.0055 -0.0296 0.0031 6. (1.98799) BD ( 1) C 2 - N 14 ( 36.98%) 0.6081* C 2 s( 23.51%)p 3.25( 76.39%)d 0.00( 0.10%) -0.0002 0.4847 -0.0059 0.0102 0.0007 0.0109 0.0000 -0.0000 -0.0000 -0.8739 -0.0016 -0.0005 0.0046 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0260 -0.0131 -0.0120 -0.0058 ( 63.02%) 0.7938* N 14 s( 35.68%)p 1.80( 64.26%)d 0.00( 0.06%) 0.0001 0.5960 0.0399 0.0011 0.0007 -0.0099 -0.0004 -0.0002 -0.0000 0.8009 0.0268 0.0185 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0243 -0.0009 -0.0038 -0.0016 7. (1.97449) BD ( 1) C 3 - C 4 ( 50.32%) 0.7094* C 3 s( 36.01%)p 1.77( 63.87%)d 0.00( 0.11%) -0.0001 0.5999 -0.0157 0.0019 0.0003 -0.0331 0.0422 -0.0057 0.0007 0.7972 -0.0118 -0.0109 0.0014 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0118 -0.0255 0.0016 ( 49.68%) 0.7048* C 4 s( 35.65%)p 1.80( 64.25%)d 0.00( 0.10%) 0.0001 0.5969 -0.0141 0.0007 0.0004 -0.0116 0.0418 -0.0044 0.0015 -0.8001 0.0142 0.0114 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0062 0.0011 0.0000 0.0000 0.0000 0.0000 -0.0154 -0.0123 -0.0247 0.0019 8. (1.62900) BD ( 2) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9995 0.0122 0.0169 0.0029 -0.0000 0.0000 0.0159 -0.0003 0.0124 0.0074 -0.0000 -0.0000 0.0000 -0.0000 ( 50.00%) 0.7071* 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 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0115 0.0193 0.0023 0.0000 -0.0000 0.0134 0.0004 -0.0134 -0.0067 0.0000 -0.0000 0.0000 -0.0000 9. (1.97508) BD ( 1) C 3 - H 13 ( 62.39%) 0.7899* C 3 s( 29.51%)p 2.39( 70.45%)d 0.00( 0.04%) 0.0003 -0.5427 -0.0222 -0.0012 0.0002 0.7161 0.0086 0.0039 -0.0023 0.4376 0.0072 -0.0017 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0107 0.0000 0.0000 0.0000 0.0000 -0.0036 -0.0046 0.0115 0.0025 ( 37.61%) 0.6133* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0014 -0.0009 -0.0167 -0.0134 0.0000 10. (1.97539) BD ( 1) C 4 - C 5 ( 48.84%) 0.6988* C 4 s( 35.17%)p 1.84( 64.72%)d 0.00( 0.11%) 0.0001 0.5930 -0.0111 -0.0019 -0.0000 0.6773 0.0068 -0.0115 0.0020 0.4330 -0.0268 -0.0069 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0106 0.0108 0.0000 0.0000 0.0000 0.0000 0.0122 0.0049 -0.0263 0.0026 ( 51.16%) 0.7153* C 5 s( 35.65%)p 1.80( 64.26%)d 0.00( 0.08%) -0.0000 0.5971 -0.0069 -0.0012 -0.0000 -0.7035 0.0177 0.0053 0.0016 -0.3835 -0.0139 0.0042 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0069 0.0133 0.0000 0.0000 0.0000 0.0000 0.0045 0.0072 -0.0231 -0.0009 11. (1.97778) BD ( 1) C 4 - H 12 ( 61.74%) 0.7857* C 4 s( 29.04%)p 2.44( 70.92%)d 0.00( 0.04%) 0.0003 -0.5385 -0.0199 -0.0010 0.0004 0.7344 0.0092 0.0027 -0.0017 -0.4119 -0.0056 0.0013 0.0036 0.0000 0.0000 0.0000 0.0000 0.0131 0.0089 0.0000 0.0000 0.0000 0.0000 -0.0056 -0.0059 0.0106 0.0029 ( 38.26%) 0.6186* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0008 -0.0178 0.0105 0.0000 12. (1.97341) BD ( 1) C 5 - C 6 ( 51.22%) 0.7157* C 5 s( 34.98%)p 1.86( 64.94%)d 0.00( 0.08%) -0.0001 0.5914 -0.0055 -0.0007 0.0002 0.7098 -0.0180 -0.0054 -0.0014 -0.3807 -0.0118 0.0045 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0067 -0.0130 0.0000 0.0000 0.0000 0.0000 0.0031 0.0081 -0.0234 -0.0008 ( 48.78%) 0.6984* C 6 s( 35.00%)p 1.85( 64.89%)d 0.00( 0.12%) 0.0001 0.5915 -0.0104 -0.0022 0.0001 -0.6921 -0.0062 0.0114 -0.0021 0.4111 -0.0262 -0.0059 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.0105 0.0000 0.0000 0.0000 0.0000 0.0137 0.0055 -0.0269 0.0023 13. (1.61379) BD ( 2) C 5 - C 6 ( 53.13%) 0.7289* 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0010 0.0113 0.0060 0.0000 0.0000 0.0045 0.0066 0.0001 -0.0080 0.0000 0.0000 0.0000 0.0000 ( 46.87%) 0.6846* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0037 0.0162 0.0019 0.0000 0.0000 -0.0193 -0.0060 -0.0047 0.0021 0.0000 0.0000 0.0000 0.0000 14. (1.97470) BD ( 1) C 5 - C 8 ( 51.76%) 0.7195* C 5 s( 29.25%)p 2.42( 70.68%)d 0.00( 0.07%) -0.0001 0.5408 0.0073 0.0021 -0.0001 0.0005 0.0012 -0.0008 -0.0006 0.8405 0.0181 -0.0019 -0.0028 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0198 -0.0127 -0.0124 -0.0034 ( 48.24%) 0.6945* C 8 s( 38.59%)p 1.59( 61.35%)d 0.00( 0.05%) 0.0002 0.6207 0.0248 0.0045 0.0016 -0.0021 -0.0007 -0.0010 0.0009 -0.7829 -0.0185 0.0161 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0024 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0190 0.0071 0.0009 0.0115 15. (1.97740) BD ( 1) C 6 - H 7 ( 62.03%) 0.7876* C 6 s( 29.18%)p 2.43( 70.77%)d 0.00( 0.05%) -0.0003 0.5399 0.0196 0.0016 -0.0006 0.7197 0.0100 0.0029 -0.0014 0.4355 0.0056 -0.0013 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0138 0.0092 0.0000 0.0000 0.0000 0.0000 0.0055 0.0050 -0.0105 -0.0029 ( 37.97%) 0.6162* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0012 0.0008 -0.0171 -0.0116 0.0000 16. (1.99517) BD ( 1) C 8 - O 9 ( 31.91%) 0.5649* C 8 s( 27.18%)p 2.68( 72.72%)d 0.00( 0.11%) -0.0001 0.5212 -0.0078 -0.0032 -0.0015 -0.7440 0.0269 0.0143 0.0100 0.4148 -0.0214 -0.0034 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0193 0.0070 0.0000 0.0000 0.0000 0.0000 0.0201 -0.0059 -0.0143 0.0031 ( 68.09%) 0.8252* O 9 s( 33.34%)p 1.99( 66.35%)d 0.01( 0.31%) 0.0000 0.5774 -0.0078 -0.0015 -0.0001 0.7374 -0.0107 -0.0080 -0.0021 -0.3457 0.0012 -0.0019 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0400 0.0023 -0.0311 -0.0008 17. (1.99528) BD ( 1) C 8 - O 11 ( 35.09%) 0.5924* C 8 s( 34.08%)p 1.93( 65.83%)d 0.00( 0.10%) 0.0000 0.5831 -0.0274 -0.0046 -0.0019 0.6651 -0.0397 -0.0077 -0.0024 0.4606 -0.0457 -0.0025 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0239 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0089 -0.0047 -0.0142 0.0040 ( 64.91%) 0.8057* O 11 s( 40.92%)p 1.43( 58.56%)d 0.01( 0.52%) 0.0000 0.6395 -0.0137 -0.0058 -0.0001 -0.6377 0.0173 0.0005 0.0016 -0.4226 0.0064 -0.0025 0.0013 0.0000 0.0000 0.0000 0.0000 0.0559 0.0043 0.0000 0.0000 0.0000 0.0000 0.0281 0.0014 -0.0354 -0.0023 18. (1.98225) BD ( 2) C 8 - O 11 ( 30.13%) 0.5489* C 8 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0300 0.0223 0.0151 0.0000 0.0000 0.0339 0.0025 0.0223 0.0039 0.0000 0.0000 0.0000 0.0000 ( 69.87%) 0.8359* O 11 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0088 0.0028 -0.0021 0.0000 0.0000 -0.0532 -0.0005 -0.0347 -0.0002 0.0000 0.0000 0.0000 0.0000 19. (1.98690) BD ( 1) O 9 - H 10 ( 75.19%) 0.8671* O 9 s( 21.56%)p 3.62( 78.10%)d 0.02( 0.34%) -0.0001 0.4643 0.0069 -0.0038 -0.0001 0.0519 0.0203 -0.0059 -0.0012 0.8818 -0.0156 0.0030 -0.0026 0.0000 0.0000 0.0000 0.0000 0.0375 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0318 -0.0046 -0.0308 0.0002 ( 24.81%) 0.4981* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0058 0.0000 -0.0096 -0.0183 0.0000 20. (1.99572) BD ( 1) N 14 - O 15 ( 49.00%) 0.7000* N 14 s( 32.07%)p 2.12( 67.84%)d 0.00( 0.09%) 0.0001 0.5657 -0.0255 -0.0014 -0.0007 0.7109 -0.0370 0.0058 -0.0023 -0.4121 0.0425 0.0026 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0223 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0138 0.0045 -0.0127 -0.0041 ( 51.00%) 0.7142* O 15 s( 24.92%)p 3.00( 74.66%)d 0.02( 0.42%) 0.0000 0.4987 -0.0212 0.0046 -0.0002 -0.7721 0.0337 0.0083 -0.0009 0.3862 -0.0088 -0.0058 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0461 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0332 0.0027 -0.0311 -0.0023 21. (1.98562) BD ( 2) N 14 - O 15 ( 39.58%) 0.6292* N 14 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0338 -0.0170 0.0052 0.0000 0.0000 0.0427 -0.0010 -0.0152 -0.0019 0.0000 0.0000 0.0000 0.0000 ( 60.42%) 0.7773* O 15 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0082 0.0121 -0.0014 0.0000 0.0000 -0.0462 -0.0014 0.0288 -0.0004 0.0000 0.0000 0.0000 0.0000 22. (1.99572) BD ( 1) N 14 - O 16 ( 49.00%) 0.7000* N 14 s( 32.07%)p 2.12( 67.84%)d 0.00( 0.09%) 0.0001 0.5657 -0.0254 -0.0013 -0.0007 -0.7005 0.0358 -0.0058 0.0023 -0.4295 0.0434 0.0025 0.0018 0.0000 0.0000 0.0000 0.0000 0.0230 0.0064 0.0000 0.0000 0.0000 0.0000 0.0127 0.0042 -0.0127 -0.0041 ( 51.00%) 0.7142* O 16 s( 24.90%)p 3.00( 74.68%)d 0.02( 0.42%) 0.0000 0.4985 -0.0212 0.0046 -0.0002 0.7624 -0.0335 -0.0082 0.0009 0.4052 -0.0096 -0.0060 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0477 0.0029 0.0000 0.0000 0.0000 0.0000 0.0309 0.0026 -0.0311 -0.0023 23. (1.99903) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 24. (1.99876) 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 -0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 25. (1.99903) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0003 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 26. (1.99909) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 27. (1.99889) CR ( 1) C 5 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 28. (1.99908) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 29. (1.99932) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 30. (1.99975) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 31. (1.99974) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 32. (1.99945) CR ( 1) N 14 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 33. (1.99979) CR ( 1) O 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 34. (1.99979) CR ( 1) O 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 35. (1.97842) LP ( 1) O 9 s( 45.02%)p 1.22( 54.85%)d 0.00( 0.13%) -0.0001 0.6709 0.0024 0.0030 0.0001 -0.6711 -0.0012 -0.0010 -0.0032 -0.3132 -0.0016 0.0020 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0250 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0236 0.0012 0.0116 0.0004 36. (1.82702) LP ( 2) O 9 s( 0.00%)p 1.00( 99.77%)d 0.00( 0.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9987 0.0150 0.0025 0.0006 0.0000 0.0000 0.0461 -0.0019 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.98006) LP ( 1) O 11 s( 59.04%)p 0.69( 40.86%)d 0.00( 0.10%) -0.0005 0.7683 0.0077 0.0033 0.0000 0.5262 -0.0061 -0.0008 0.0038 0.3629 0.0002 0.0025 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0241 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0113 0.0000 0.0166 0.0006 38. (1.85130) LP ( 2) O 11 s( 0.03%)p99.99( 99.64%)d11.91( 0.33%) 0.0001 -0.0092 0.0138 -0.0015 -0.0000 -0.5577 -0.0131 0.0021 0.0006 0.8277 0.0116 -0.0012 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0209 0.0004 0.0000 0.0000 0.0000 0.0000 0.0533 -0.0028 -0.0014 0.0003 39. (1.98134) LP ( 1) O 15 s( 74.98%)p 0.33( 24.99%)d 0.00( 0.03%) -0.0003 0.8659 0.0073 -0.0009 0.0001 0.4289 -0.0059 -0.0017 0.0011 -0.2567 0.0011 -0.0013 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0132 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0063 -0.0006 0.0104 0.0007 40. (1.89932) LP ( 2) O 15 s( 0.11%)p99.99( 99.69%)d 1.72( 0.19%) -0.0001 0.0327 -0.0075 -0.0003 0.0000 0.4635 0.0096 -0.0018 -0.0019 0.8842 0.0104 -0.0015 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0385 0.0026 0.0005 -0.0008 41. (1.98134) LP ( 1) O 16 s( 74.99%)p 0.33( 24.97%)d 0.00( 0.03%) -0.0003 0.8660 0.0073 -0.0009 0.0001 -0.4222 0.0059 0.0017 -0.0011 -0.2672 0.0013 -0.0012 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0135 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0056 -0.0006 0.0104 0.0007 42. (1.89945) LP ( 2) O 16 s( 0.11%)p99.99( 99.69%)d 1.70( 0.19%) -0.0001 0.0328 -0.0075 -0.0003 0.0000 -0.4852 -0.0098 0.0019 0.0019 0.8725 0.0101 -0.0014 0.0003 0.0000 0.0000 0.0000 0.0000 0.0191 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0395 0.0026 0.0004 -0.0008 43. (1.44493) LP ( 3) O 16 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0062 0.0094 -0.0009 0.0000 0.0000 0.0430 -0.0004 0.0298 -0.0015 0.0000 0.0000 0.0000 0.0000 44. (0.00650) RY*( 1) C 1 s( 0.34%)p99.99( 89.62%)d29.32( 10.04%) 0.0000 -0.0197 0.0527 0.0089 0.0134 0.0248 -0.6649 0.0325 -0.0136 -0.0086 0.6723 -0.0116 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.1088 0.2292 0.0000 0.0000 0.0000 0.0000 0.1304 -0.1343 0.0318 -0.0003 45. (0.00320) RY*( 2) C 1 s( 0.72%)p99.99( 95.44%)d 5.29( 3.83%) -0.0000 -0.0100 -0.0528 0.0656 0.0068 -0.0109 -0.6495 0.1727 -0.0077 -0.0378 -0.7021 0.0441 0.0790 -0.0000 -0.0000 -0.0000 -0.0000 -0.0582 0.1313 -0.0000 -0.0000 -0.0000 -0.0000 -0.0348 -0.0117 0.1124 -0.0613 46. (0.00154) RY*( 3) C 1 s( 0.00%)p 1.00( 86.18%)d 0.16( 13.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.8819 0.2856 0.0504 0.0000 0.0000 0.2591 0.0129 -0.1582 0.2142 0.0000 0.0000 0.0000 0.0000 47. (0.00082) RY*( 4) C 1 s( 48.20%)p 0.22( 10.44%)d 0.86( 41.37%) -0.0000 0.0032 0.6925 -0.0430 0.0229 -0.0135 -0.1848 -0.0764 0.1664 0.0048 -0.0058 -0.1885 0.0305 0.0000 0.0000 0.0000 0.0000 0.5190 -0.3509 0.0000 0.0000 0.0000 0.0000 -0.1329 -0.0045 0.0408 -0.0423 48. (0.00043) RY*( 5) C 1 s( 4.93%)p11.30( 55.73%)d 7.97( 39.33%) 0.0000 -0.0000 0.2145 0.0381 -0.0432 0.0028 0.0109 0.2671 -0.1264 0.0109 0.0759 0.5458 -0.4075 0.0000 0.0000 0.0000 0.0000 0.1080 0.2529 0.0000 0.0000 0.0000 0.0000 -0.3685 0.4243 -0.0413 -0.0137 49. (0.00039) RY*( 6) C 1 s( 0.00%)p 1.00( 0.55%)d99.99( 99.45%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 -0.0415 0.0160 -0.0590 0.0000 0.0000 0.2895 0.3009 0.8141 0.3967 0.0000 0.0000 0.0000 0.0000 50. (0.00032) RY*( 7) C 1 s( 14.28%)p 4.20( 59.96%)d 1.80( 25.76%) -0.0000 0.0042 -0.1184 0.3588 -0.0008 -0.0018 0.0317 0.1538 -0.3020 -0.0164 0.0537 -0.6078 -0.3332 -0.0000 -0.0000 -0.0000 -0.0000 0.0056 0.0394 -0.0000 -0.0000 -0.0000 -0.0000 -0.4317 -0.0928 0.1963 -0.1501 51. (0.00018) RY*( 8) C 1 s( 28.99%)p 0.84( 24.30%)d 1.61( 46.71%) 0.0000 -0.0066 0.5183 0.1224 -0.0791 -0.0121 0.1774 0.3058 -0.0220 0.0115 -0.1455 -0.1421 -0.2754 -0.0000 -0.0000 -0.0000 -0.0000 -0.2906 0.2595 -0.0000 -0.0000 -0.0000 -0.0000 0.4342 -0.2626 -0.2204 0.0958 52. (0.00016) RY*( 9) C 1 s( 7.09%)p 1.18( 8.35%)d11.93( 84.56%) -0.0000 0.0364 0.2598 0.0445 0.0086 -0.0241 0.1254 -0.1803 0.1393 0.0107 0.0154 0.1193 0.0271 0.0000 0.0000 0.0000 0.0000 -0.3771 0.0303 0.0000 0.0000 0.0000 0.0000 0.0639 0.0856 0.7721 -0.3081 53. (0.00010) RY*(10) C 1 s( 38.11%)p 0.81( 30.96%)d 0.81( 30.93%) 54. (0.00008) RY*(11) C 1 s( 0.00%)p 1.00( 6.36%)d14.73( 93.64%) 55. (0.00007) RY*(12) C 1 s( 4.79%)p11.14( 53.37%)d 8.74( 41.84%) 56. (0.00006) RY*(13) C 1 s( 0.00%)p 1.00( 84.16%)d 0.19( 15.84%) 57. (0.00003) RY*(14) C 1 s( 23.77%)p 1.18( 28.02%)d 2.03( 48.21%) 58. (0.00002) RY*(15) C 1 s( 0.00%)p 1.00( 23.97%)d 3.17( 76.03%) 59. (0.00001) RY*(16) C 1 s( 14.04%)p 1.48( 20.85%)d 4.64( 65.11%) 60. (0.00001) RY*(17) C 1 s( 10.03%)p 4.53( 45.41%)d 4.44( 44.57%) 61. (0.00000) RY*(18) C 1 s( 86.27%)p 0.03( 2.70%)d 0.13( 11.03%) 62. (0.00000) RY*(19) C 1 s( 0.00%)p 1.00( 92.09%)d 0.09( 7.91%) 63. (0.00001) RY*(20) C 1 s( 15.55%)p 4.80( 74.69%)d 0.63( 9.76%) 64. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 6.74%)d13.83( 93.26%) 65. (0.00000) RY*(22) C 1 s( 3.02%)p 0.11( 0.32%)d31.97( 96.65%) 66. (0.00726) RY*( 1) C 2 s( 0.00%)p 1.00( 99.15%)d 0.01( 0.85%) -0.0000 -0.0007 0.0039 -0.0003 0.0000 -0.0190 -0.9930 -0.0305 0.0597 -0.0008 0.0215 -0.0007 0.0027 -0.0000 -0.0000 -0.0000 -0.0000 0.0242 -0.0884 -0.0000 -0.0000 -0.0000 -0.0000 -0.0004 0.0094 0.0047 -0.0028 67. (0.00676) RY*( 2) C 2 s( 1.03%)p87.05( 90.09%)d 8.58( 8.88%) -0.0000 -0.0175 0.0973 0.0239 -0.0039 0.0007 0.0233 0.0003 -0.0026 -0.0161 0.9472 -0.0173 0.0504 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0090 0.0000 0.0000 0.0000 0.0000 -0.0152 0.2175 0.1742 -0.1040 68. (0.00086) RY*( 3) C 2 s( 75.90%)p 0.07( 4.98%)d 0.25( 19.12%) 0.0000 0.0125 0.8705 -0.0320 0.0051 -0.0002 0.0018 -0.0158 0.0068 -0.0158 -0.1392 0.1206 -0.1238 0.0000 0.0000 0.0000 0.0000 0.0031 0.0150 0.0000 0.0000 0.0000 0.0000 0.3543 0.1830 0.1653 0.0684 69. (0.00078) RY*( 4) C 2 s( 0.01%)p99.99( 40.31%)d99.99( 59.68%) 0.0000 0.0002 0.0105 -0.0001 -0.0007 0.0088 0.0335 0.5973 -0.2117 -0.0006 0.0049 0.0154 -0.0046 0.0000 0.0000 0.0000 0.0000 0.4964 -0.5912 0.0000 0.0000 0.0000 0.0000 0.0243 -0.0093 0.0047 -0.0070 70. (0.00069) RY*( 5) C 2 s( 3.36%)p 0.91( 3.06%)d27.87( 93.58%) -0.0000 0.0021 -0.1088 0.1471 0.0088 -0.0004 -0.0023 -0.0276 0.0129 -0.0055 0.1305 0.1105 0.0202 -0.0000 -0.0000 -0.0000 -0.0000 -0.0030 0.0073 -0.0000 -0.0000 -0.0000 -0.0000 0.6497 -0.6706 0.0891 -0.2367 71. (0.00066) RY*( 6) C 2 s( 0.00%)p 1.00( 76.35%)d 0.31( 23.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 0.6683 -0.5618 -0.0350 0.0000 0.0000 0.0525 0.0321 0.3798 0.2974 0.0000 0.0000 0.0000 0.0000 72. (0.00058) RY*( 7) C 2 s( 0.00%)p 1.00( 2.26%)d43.33( 97.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0086 -0.1463 0.0276 -0.0180 0.0000 0.0000 0.8041 0.5489 0.1678 -0.0369 0.0000 0.0000 0.0000 0.0000 73. (0.00046) RY*( 8) C 2 s( 0.00%)p 1.00( 30.83%)d 2.24( 69.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 -0.5220 -0.1472 -0.1188 0.0000 0.0000 -0.1934 -0.1022 0.7971 -0.0917 0.0000 0.0000 0.0000 0.0000 74. (0.00041) RY*( 9) C 2 s( 0.01%)p99.99( 33.86%)d99.99( 66.13%) -0.0000 -0.0000 -0.0017 0.0110 0.0011 -0.0171 0.0205 -0.5736 -0.0935 0.0003 -0.0011 -0.0073 0.0009 0.0000 0.0000 0.0000 0.0000 0.8027 0.1276 0.0000 0.0000 0.0000 0.0000 -0.0264 -0.0039 0.0001 -0.0026 75. (0.00016) RY*(10) C 2 s( 26.65%)p 1.17( 31.18%)d 1.58( 42.17%) -0.0000 -0.0209 0.0846 0.5039 -0.0710 0.0001 -0.0005 0.0021 0.0190 0.0004 0.1491 0.1724 -0.5094 -0.0000 -0.0000 -0.0000 -0.0000 -0.0014 -0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.0497 -0.0439 -0.6301 0.1422 76. (0.00013) RY*(11) C 2 s( 32.70%)p 0.20( 6.39%)d 1.86( 60.92%) 0.0000 0.0136 0.2791 0.4986 0.0170 -0.0002 -0.0019 0.0079 -0.0230 0.0294 -0.0684 -0.2399 -0.0133 0.0000 0.0000 0.0000 0.0000 -0.0230 -0.0150 0.0000 0.0000 0.0000 0.0000 -0.5245 -0.3537 0.3671 -0.2709 77. (0.00011) RY*(12) C 2 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.0176 0.0137 0.0046 0.0000 0.0000 -0.5593 0.8284 -0.0133 0.0130 0.0000 0.0000 0.0000 0.0000 78. (0.00009) RY*(13) C 2 s( 42.80%)p 0.12( 5.11%)d 1.22( 52.09%) 79. (0.00007) RY*(14) C 2 s( 0.11%)p99.99( 94.66%)d47.70( 5.23%) 80. (0.00005) RY*(15) C 2 s( 4.62%)p16.68( 77.03%)d 3.97( 18.36%) 81. (0.00002) RY*(16) C 2 s( 0.18%)p99.99( 31.68%)d99.99( 68.13%) 82. (0.00001) RY*(17) C 2 s( 6.52%)p11.61( 75.74%)d 2.72( 17.73%) 83. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 9.78%)d 9.23( 90.22%) 84. (0.00001) RY*(19) C 2 s( 97.47%)p 0.01( 1.38%)d 0.01( 1.16%) 85. (0.00000) RY*(20) C 2 s( 0.00%)p 1.00( 82.02%)d 0.22( 17.98%) 86. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 98.73%)d 0.01( 1.27%) 87. (0.00001) RY*(22) C 2 s( 8.77%)p 0.63( 5.50%)d 9.77( 85.73%) 88. (0.00658) RY*( 1) C 3 s( 0.41%)p99.99( 89.60%)d24.41( 9.99%) 0.0000 -0.0200 0.0584 0.0092 0.0139 -0.0241 0.6595 -0.0294 0.0124 -0.0101 0.6777 -0.0092 -0.0008 0.0000 0.0000 0.0000 0.0000 0.1173 -0.2337 0.0000 -0.0000 0.0000 0.0000 0.1263 -0.1211 0.0304 0.0005 89. (0.00324) RY*( 2) C 3 s( 0.92%)p99.99( 95.47%)d 3.94( 3.62%) -0.0000 -0.0096 -0.0619 0.0723 0.0047 0.0119 0.6582 -0.1670 0.0043 -0.0377 -0.6960 0.0450 0.0745 0.0000 0.0000 0.0000 0.0000 0.0582 -0.1268 0.0000 -0.0000 0.0000 0.0000 -0.0368 -0.0044 0.1084 -0.0598 90. (0.00146) RY*( 3) C 3 s( 0.00%)p 1.00( 85.83%)d 0.17( 14.17%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0104 0.8805 0.2832 0.0520 0.0000 -0.0000 -0.2299 0.0124 -0.2407 0.1754 0.0000 0.0000 -0.0000 0.0000 91. (0.00085) RY*( 4) C 3 s( 51.00%)p 0.18( 9.21%)d 0.78( 39.79%) -0.0000 0.0037 0.7116 -0.0558 0.0222 0.0137 0.1795 0.0570 -0.1577 0.0059 -0.0087 -0.1755 0.0253 0.0000 0.0000 0.0000 0.0000 -0.5196 0.3311 0.0000 -0.0000 0.0000 0.0000 -0.1182 -0.0032 0.0496 -0.0425 92. (0.00042) RY*( 5) C 3 s( 4.94%)p11.85( 58.59%)d 7.38( 36.46%) -0.0000 0.0008 0.2160 0.0197 -0.0488 -0.0026 -0.0207 -0.2547 0.1019 0.0126 0.0694 0.6078 -0.3686 0.0000 0.0000 0.0000 0.0000 -0.0857 -0.2386 0.0000 -0.0000 0.0000 0.0000 -0.3072 0.4527 -0.0314 -0.0104 93. (0.00037) RY*( 6) C 3 s( 0.00%)p 1.00( 1.27%)d78.03( 98.73%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0080 -0.0009 0.0725 -0.0856 0.0000 -0.0000 -0.3554 -0.3127 0.7334 0.4748 0.0000 0.0000 -0.0000 0.0000 94. (0.00033) RY*( 7) C 3 s( 10.74%)p 5.66( 60.82%)d 2.65( 28.44%) 0.0000 0.0040 -0.0954 0.3129 -0.0194 0.0016 -0.0262 -0.1661 0.3492 -0.0151 0.0613 -0.5686 -0.3616 0.0000 0.0000 0.0000 0.0000 -0.0344 -0.0727 0.0000 -0.0000 0.0000 0.0000 -0.4671 -0.0353 0.1920 -0.1472 95. (0.00018) RY*( 8) C 3 s( 33.01%)p 0.63( 20.81%)d 1.40( 46.19%) -0.0000 0.0002 0.5398 0.1797 -0.0800 0.0153 -0.2011 -0.2660 -0.0075 0.0142 -0.1445 -0.1304 -0.2418 0.0000 0.0000 0.0000 0.0000 0.3637 -0.2894 0.0000 -0.0000 0.0000 0.0000 0.4333 -0.2255 -0.0785 0.0321 96. (0.00016) RY*( 9) C 3 s( 4.01%)p 2.26( 9.06%)d21.66( 86.93%) 0.0000 0.0355 0.1766 -0.0829 0.0283 0.0235 -0.0837 0.2283 -0.1116 0.0073 0.0299 0.0939 0.0930 -0.0000 -0.0000 -0.0000 -0.0000 0.4007 0.0506 -0.0000 0.0000 -0.0000 -0.0000 -0.0706 0.1188 0.7763 -0.2905 97. (0.00010) RY*(10) C 3 s( 50.05%)p 0.37( 18.59%)d 0.63( 31.36%) 98. (0.00008) RY*(11) C 3 s( 0.00%)p 1.00( 52.99%)d 0.89( 47.01%) 99. (0.00008) RY*(12) C 3 s( 3.81%)p17.88( 68.07%)d 7.39( 28.12%) 100. (0.00007) RY*(13) C 3 s( 0.00%)p 1.00( 31.96%)d 2.13( 68.04%) 101. (0.00004) RY*(14) C 3 s( 16.93%)p 1.22( 20.64%)d 3.69( 62.43%) 102. (0.00002) RY*(15) C 3 s( 8.46%)p 1.98( 16.72%)d 8.85( 74.82%) 103. (0.00002) RY*(16) C 3 s( 21.76%)p 3.17( 68.92%)d 0.43( 9.32%) 104. (0.00001) RY*(17) C 3 s( 6.15%)p 8.47( 52.11%)d 6.78( 41.74%) 105. (0.00001) RY*(18) C 3 s( 0.00%)p 1.00( 28.00%)d 2.57( 72.00%) 106. (0.00000) RY*(19) C 3 s( 86.66%)p 0.13( 11.22%)d 0.02( 2.12%) 107. (0.00000) RY*(20) C 3 s( 0.00%)p 1.00( 2.51%)d38.89( 97.49%) 108. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 97.50%)d 0.03( 2.50%) 109. (0.00000) RY*(22) C 3 s( 1.30%)p 0.25( 0.33%)d75.59( 98.37%) 110. (0.00636) RY*( 1) C 4 s( 0.54%)p99.99( 89.95%)d17.59( 9.51%) 0.0000 -0.0205 0.0442 0.0532 0.0142 -0.0216 0.7640 -0.0553 0.0061 0.0149 -0.5582 0.0101 -0.0180 -0.0000 -0.0000 -0.0000 -0.0000 -0.0900 0.2341 -0.0000 -0.0000 0.0000 0.0000 0.0729 -0.1513 0.0587 -0.0225 111. (0.00238) RY*( 2) C 4 s( 0.15%)p99.99( 97.62%)d15.30( 2.24%) 0.0000 0.0091 0.0326 0.0102 -0.0145 -0.0110 -0.5382 0.1051 0.0322 -0.0332 -0.8056 0.0964 0.1218 0.0000 0.0000 0.0000 0.0000 0.0674 -0.1071 0.0000 0.0000 -0.0000 -0.0000 -0.0262 -0.0293 -0.0625 0.0298 112. (0.00092) RY*( 3) C 4 s( 0.00%)p 1.00( 84.03%)d 0.19( 15.97%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0094 0.8775 0.2400 0.1126 -0.0000 0.0000 -0.3351 0.0270 0.1596 -0.1457 -0.0000 0.0000 -0.0000 0.0000 113. (0.00078) RY*( 4) C 4 s( 33.25%)p 0.43( 14.35%)d 1.58( 52.40%) -0.0000 0.0010 0.5676 -0.0922 0.0424 0.0082 0.1843 0.1154 -0.1967 0.0009 0.0177 0.1864 -0.1496 -0.0000 0.0000 0.0000 0.0000 0.5787 -0.4235 -0.0000 -0.0000 0.0000 0.0000 -0.0580 -0.0650 -0.0443 0.0155 114. (0.00052) RY*( 5) C 4 s( 23.07%)p 2.61( 60.19%)d 0.73( 16.75%) -0.0000 0.0001 0.4750 -0.0622 -0.0340 0.0035 0.0032 -0.0118 0.0559 -0.0175 -0.0366 -0.7061 0.3136 0.0000 -0.0000 -0.0000 -0.0000 -0.0155 0.1612 -0.0000 -0.0000 0.0000 0.0000 -0.1506 0.3167 -0.1105 0.0777 115. (0.00038) RY*( 6) C 4 s( 6.60%)p 2.89( 19.08%)d11.26( 74.32%) 0.0000 0.0164 0.0179 0.2558 0.0010 0.0060 0.0385 -0.2193 0.0708 0.0056 -0.0177 0.2736 0.2469 -0.0000 -0.0000 -0.0000 -0.0000 0.1001 0.0097 -0.0000 -0.0000 0.0000 0.0000 -0.5009 0.3765 0.4937 -0.3111 116. (0.00038) RY*( 7) C 4 s( 0.00%)p 1.00( 0.74%)d99.99( 99.26%) -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0120 0.0025 -0.0617 0.0585 0.0000 -0.0000 0.1785 0.3683 0.7784 0.4682 0.0000 -0.0000 0.0000 -0.0000 117. (0.00018) RY*( 8) C 4 s( 23.61%)p 1.93( 45.61%)d 1.30( 30.77%) -0.0000 -0.0026 0.3120 0.3624 -0.0863 -0.0006 -0.2017 -0.5381 -0.3146 -0.0153 0.0498 0.1476 0.0498 -0.0000 -0.0000 -0.0000 -0.0000 0.0832 0.3802 -0.0000 -0.0000 0.0000 0.0000 0.3634 -0.1161 -0.0857 -0.0585 118. (0.00015) RY*( 9) C 4 s( 39.29%)p 0.47( 18.63%)d 1.07( 42.07%) -0.0000 0.0037 0.4989 -0.3792 0.0150 0.0251 -0.0487 0.0323 0.0362 0.0018 0.0664 0.3993 0.1307 0.0000 0.0000 0.0000 0.0000 -0.6327 0.0039 0.0000 0.0000 -0.0000 -0.0000 -0.0428 -0.0908 0.0900 0.0467 119. (0.00015) RY*(10) C 4 s( 0.00%)p 1.00( 28.89%)d 2.46( 71.11%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0101 0.4076 -0.2537 0.2414 -0.0000 0.0000 0.6299 -0.2556 -0.3019 0.3973 -0.0000 0.0000 -0.0000 0.0000 120. (0.00014) RY*(11) C 4 s( 2.20%)p10.58( 23.26%)d33.90( 74.54%) -0.0000 0.0307 0.1085 0.0763 0.0588 0.0122 -0.0924 0.3359 -0.1754 -0.0197 -0.0212 -0.2517 -0.1271 -0.0000 0.0000 0.0000 0.0000 -0.0882 -0.0650 0.0000 0.0000 -0.0000 -0.0000 0.4709 0.0117 0.6705 -0.2489 121. (0.00006) RY*(12) C 4 s( 2.28%)p27.15( 61.89%)d15.72( 35.83%) 122. (0.00004) RY*(13) C 4 s( 39.25%)p 0.60( 23.69%)d 0.94( 37.06%) 123. (0.00004) RY*(14) C 4 s( 0.00%)p 1.00( 20.22%)d 3.95( 79.78%) 124. (0.00001) RY*(15) C 4 s( 17.02%)p 4.76( 80.95%)d 0.12( 2.04%) 125. (0.00002) RY*(16) C 4 s( 3.34%)p 8.81( 29.46%)d20.10( 67.20%) 126. (0.00001) RY*(17) C 4 s( 10.42%)p 3.10( 32.33%)d 5.50( 57.25%) 127. (0.00002) RY*(18) C 4 s( 0.00%)p 1.00( 68.60%)d 0.46( 31.40%) 128. (0.00001) RY*(19) C 4 s( 97.05%)p 0.02( 1.90%)d 0.01( 1.06%) 129. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 92.35%)d 0.08( 7.65%) 130. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 5.21%)d18.21( 94.79%) 131. (0.00000) RY*(22) C 4 s( 2.07%)p 0.59( 1.21%)d46.65( 96.71%) 132. (0.00706) RY*( 1) C 5 s( 0.48%)p99.99( 94.63%)d10.19( 4.89%) 0.0000 -0.0034 0.0672 0.0066 0.0152 0.0110 0.3857 0.0214 -0.0094 0.0236 -0.8909 0.0454 -0.0231 -0.0000 -0.0000 -0.0000 -0.0000 0.0866 -0.0445 -0.0000 -0.0000 -0.0000 -0.0000 -0.0169 0.1823 0.0672 -0.0369 133. (0.00589) RY*( 2) C 5 s( 1.30%)p72.17( 93.99%)d 3.62( 4.71%) -0.0000 0.0001 0.1131 -0.0145 -0.0034 -0.0216 -0.8929 -0.0524 0.0475 0.0090 -0.3676 0.0234 -0.0371 -0.0000 -0.0000 -0.0000 -0.0000 -0.1241 0.1154 -0.0000 -0.0000 -0.0000 -0.0000 -0.0547 0.1042 0.0645 -0.0190 134. (0.00107) RY*( 3) C 5 s( 21.05%)p 0.24( 4.95%)d 3.51( 74.00%) -0.0000 -0.0025 0.4404 -0.1268 -0.0231 -0.0021 0.1157 -0.0451 -0.0629 -0.0163 0.1556 -0.0057 -0.0749 -0.0000 -0.0000 -0.0000 -0.0000 -0.2413 -0.0360 -0.0000 -0.0000 -0.0000 -0.0000 -0.7172 0.4022 0.0175 0.0633 135. (0.00088) RY*( 4) C 5 s( 60.74%)p 0.06( 3.86%)d 0.58( 35.40%) 0.0000 0.0135 0.7768 0.0592 0.0158 -0.0009 0.0756 -0.0683 -0.0764 -0.0051 0.0445 -0.1382 0.0361 0.0000 0.0000 0.0000 0.0000 -0.2141 0.0061 0.0000 0.0000 0.0000 0.0000 0.4905 -0.1331 0.2048 -0.0887 136. (0.00071) RY*( 5) C 5 s( 4.24%)p 6.95( 29.48%)d15.63( 66.28%) -0.0000 0.0012 0.2029 0.0341 0.0074 -0.0090 -0.1027 -0.4397 0.2904 -0.0032 0.0504 -0.0450 0.0441 0.0000 0.0000 0.0000 0.0000 0.6310 -0.5098 0.0000 0.0000 0.0000 0.0000 -0.0535 0.0419 -0.0043 -0.0102 137. (0.00064) RY*( 6) C 5 s( 0.00%)p 1.00( 69.10%)d 0.45( 30.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.8231 -0.0853 0.0788 0.0000 0.0000 -0.3632 -0.0916 0.3218 -0.2552 0.0000 0.0000 0.0000 0.0000 138. (0.00050) RY*( 7) C 5 s( 0.00%)p 1.00( 9.81%)d 9.19( 90.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.3063 -0.0153 0.0628 0.0000 0.0000 0.7503 0.5581 0.1547 -0.0604 0.0000 0.0000 0.0000 0.0000 139. (0.00040) RY*( 8) C 5 s( 7.43%)p 7.73( 57.41%)d 4.74( 35.17%) 0.0000 -0.0048 0.2576 -0.0863 -0.0208 0.0120 -0.0710 0.7005 0.0842 -0.0002 0.0282 -0.2487 0.0918 0.0000 0.0000 0.0000 0.0000 0.4960 0.2111 0.0000 0.0000 0.0000 0.0000 -0.0117 0.0998 -0.2174 0.0609 140. (0.00024) RY*( 9) C 5 s( 0.00%)p 1.00( 2.89%)d33.60( 97.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0027 0.0568 -0.1208 -0.1052 0.0000 0.0000 -0.3679 0.6123 -0.6170 -0.2831 0.0000 0.0000 0.0000 0.0000 141. (0.00016) RY*(10) C 5 s( 0.00%)p 1.00( 8.52%)d10.74( 91.48%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 -0.1785 0.2309 0.0058 0.0000 0.0000 -0.4066 0.5459 0.5351 0.4063 0.0000 0.0000 0.0000 0.0000 142. (0.00016) RY*(11) C 5 s( 14.83%)p 1.84( 27.26%)d 3.90( 57.90%) -0.0000 -0.0170 0.0024 0.3723 -0.0973 -0.0021 0.0015 -0.1655 -0.0305 0.0151 0.0231 0.0356 0.4922 0.0000 0.0000 0.0000 0.0000 -0.1305 0.0507 0.0000 0.0000 0.0000 0.0000 0.2037 0.4745 -0.5389 0.0486 143. (0.00010) RY*(12) C 5 s( 17.96%)p 0.82( 14.67%)d 3.75( 67.37%) 144. (0.00005) RY*(13) C 5 s( 10.94%)p 1.35( 14.72%)d 6.79( 74.33%) 145. (0.00005) RY*(14) C 5 s( 0.69%)p99.99( 89.66%)d13.95( 9.65%) 146. (0.00005) RY*(15) C 5 s( 49.82%)p 0.82( 40.70%)d 0.19( 9.48%) 147. (0.00002) RY*(16) C 5 s( 3.76%)p24.20( 90.90%)d 1.42( 5.34%) 148. (0.00003) RY*(17) C 5 s( 1.27%)p28.73( 36.43%)d49.14( 62.31%) 149. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 17.39%)d 4.75( 82.61%) 150. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 98.49%)d 0.02( 1.51%) 151. (0.00000) RY*(20) C 5 s( 97.10%)p 0.01( 0.73%)d 0.02( 2.16%) 152. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 93.82%)d 0.07( 6.18%) 153. (0.00000) RY*(22) C 5 s( 8.50%)p 0.08( 0.72%)d10.68( 90.78%) 154. (0.00661) RY*( 1) C 6 s( 0.68%)p99.99( 89.45%)d14.61( 9.87%) 0.0000 -0.0205 0.0698 0.0353 0.0145 0.0213 -0.7274 0.0402 -0.0050 0.0144 -0.6022 -0.0089 -0.0214 -0.0000 -0.0000 -0.0000 -0.0000 0.0884 -0.2357 -0.0000 -0.0000 -0.0000 -0.0000 0.1020 -0.1521 0.0415 -0.0102 155. (0.00248) RY*( 2) C 6 s( 0.35%)p99.99( 95.19%)d12.59( 4.45%) 0.0000 0.0084 0.0553 -0.0119 -0.0162 0.0111 0.5778 -0.1500 -0.0274 -0.0334 -0.7602 0.0818 0.0952 -0.0000 -0.0000 -0.0000 -0.0000 -0.1125 0.1162 -0.0000 -0.0000 -0.0000 -0.0000 0.0157 -0.0600 -0.1078 0.0540 156. (0.00099) RY*( 3) C 6 s( 0.00%)p 1.00( 77.96%)d 0.28( 22.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.8376 0.2650 0.0888 0.0000 0.0000 0.3900 0.0210 0.0817 -0.2473 0.0000 0.0000 0.0000 0.0000 157. (0.00088) RY*( 4) C 6 s( 43.82%)p 0.27( 11.68%)d 1.02( 44.50%) -0.0000 0.0027 0.6453 -0.1423 0.0394 -0.0096 -0.1507 -0.1281 0.1736 -0.0054 0.0900 0.0766 -0.1829 0.0000 0.0000 0.0000 0.0000 -0.5231 0.3522 0.0000 0.0000 0.0000 0.0000 0.1618 -0.1405 -0.0343 0.0172 158. (0.00047) RY*( 5) C 6 s( 18.32%)p 1.98( 36.20%)d 2.48( 45.48%) -0.0000 0.0060 0.4190 0.0708 -0.0506 -0.0041 -0.0338 0.1503 -0.0542 -0.0100 -0.0733 -0.3906 0.4210 -0.0000 -0.0000 -0.0000 -0.0000 -0.1060 -0.0969 -0.0000 -0.0000 -0.0000 -0.0000 -0.4465 0.4743 0.0844 -0.0523 159. (0.00037) RY*( 6) C 6 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0412 0.0452 0.0465 0.0000 0.0000 -0.0449 -0.4176 0.8248 0.3706 0.0000 0.0000 0.0000 0.0000 160. (0.00029) RY*( 7) C 6 s( 14.45%)p 1.40( 20.31%)d 4.51( 65.24%) -0.0000 0.0075 0.3793 -0.0246 0.0050 -0.0071 0.2479 0.0911 -0.0010 -0.0301 0.0703 -0.3560 0.0261 0.0000 0.0000 0.0000 0.0000 0.2980 -0.3647 0.0000 0.0000 0.0000 0.0000 0.6480 -0.0630 0.0782 -0.0257 161. (0.00017) RY*( 8) C 6 s( 13.30%)p 5.28( 70.17%)d 1.24( 16.53%) -0.0000 0.0045 0.3565 0.0757 0.0108 -0.0165 0.0789 0.2984 -0.0270 0.0053 0.0616 0.7259 0.2731 0.0000 0.0000 0.0000 0.0000 0.2679 -0.0923 0.0000 0.0000 0.0000 0.0000 -0.1143 -0.1635 0.1812 -0.1115 162. (0.00014) RY*( 9) C 6 s( 0.00%)p 1.00( 45.87%)d 1.18( 54.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0054 0.4834 -0.4128 0.2337 0.0000 0.0000 -0.4145 0.0798 -0.2444 0.5508 0.0000 0.0000 0.0000 0.0000 163. (0.00015) RY*(10) C 6 s( 16.45%)p 2.41( 39.57%)d 2.67( 43.98%) 0.0000 -0.0220 -0.0727 0.3887 -0.0874 0.0175 0.0591 0.5826 0.2229 -0.0005 0.0092 0.0067 -0.0518 -0.0000 -0.0000 -0.0000 -0.0000 -0.3433 -0.2210 -0.0000 -0.0000 -0.0000 -0.0000 0.0494 -0.0799 -0.5059 0.0911 164. (0.00013) RY*(11) C 6 s( 25.98%)p 0.11( 2.86%)d 2.74( 71.16%) 0.0000 0.0260 -0.1976 0.4675 0.0386 0.0039 0.0558 -0.0475 0.1412 -0.0075 -0.0330 0.0194 0.0422 0.0000 0.0000 0.0000 0.0000 -0.3896 -0.0600 0.0000 0.0000 0.0000 0.0000 0.1908 0.0468 0.6279 -0.3512 165. (0.00007) RY*(12) C 6 s( 8.30%)p 7.76( 64.46%)d 3.28( 27.24%) 166. (0.00005) RY*(13) C 6 s( 38.81%)p 0.98( 38.05%)d 0.60( 23.14%) 167. (0.00004) RY*(14) C 6 s( 0.00%)p 1.00( 29.34%)d 2.41( 70.66%) 168. (0.00002) RY*(15) C 6 s( 0.00%)p 1.00( 49.38%)d 1.02( 50.62%) 169. (0.00001) RY*(16) C 6 s( 2.69%)p13.38( 36.01%)d22.77( 61.30%) 170. (0.00002) RY*(17) C 6 s( 11.42%)p 3.85( 43.92%)d 3.91( 44.66%) 171. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 90.74%)d 0.10( 9.26%) 172. (0.00001) RY*(19) C 6 s( 82.40%)p 0.07( 5.69%)d 0.14( 11.91%) 173. (0.00000) RY*(20) C 6 s( 0.00%)p 1.00( 6.16%)d15.22( 93.84%) 174. (0.00001) RY*(21) C 6 s( 21.95%)p 2.08( 45.73%)d 1.47( 32.32%) 175. (0.00000) RY*(22) C 6 s( 1.21%)p 0.69( 0.84%)d80.74( 97.95%) 176. (0.00068) RY*( 1) H 7 s( 97.73%)p 0.02( 2.27%) -0.0022 0.9886 -0.0036 0.0383 -0.1457 0.0000 177. (0.00019) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 178. (0.00018) RY*( 3) H 7 s( 86.52%)p 0.16( 13.48%) 0.0068 0.0188 0.9299 0.3156 0.1877 0.0000 179. (0.00006) RY*( 4) H 7 s( 4.15%)p23.07( 95.85%) 180. (0.00003) RY*( 5) H 7 s( 11.64%)p 7.59( 88.36%) 181. (0.01796) RY*( 1) C 8 s( 4.42%)p21.60( 95.49%)d 0.02( 0.08%) -0.0000 0.0273 0.2077 -0.0149 -0.0107 0.0500 0.9093 -0.0472 -0.0218 0.0178 0.3487 -0.0262 0.0163 0.0000 0.0000 0.0000 0.0000 -0.0156 0.0049 0.0000 0.0000 0.0000 0.0000 0.0221 0.0039 -0.0076 -0.0045 182. (0.00639) RY*( 2) C 8 s( 6.01%)p11.90( 71.54%)d 3.74( 22.45%) -0.0000 0.0360 0.2108 0.1150 -0.0340 -0.0122 -0.3236 -0.0625 0.0120 0.0336 0.7623 0.1320 -0.0822 0.0000 0.0000 0.0000 0.0000 0.1813 -0.0238 0.0000 0.0000 0.0000 0.0000 -0.4127 0.0758 0.0881 0.0849 183. (0.00233) RY*( 3) C 8 s( 34.44%)p 0.64( 22.00%)d 1.27( 43.57%) -0.0000 0.0102 0.5648 -0.1572 -0.0235 0.0119 -0.2429 0.1024 -0.0057 -0.0033 0.2265 -0.3134 0.0282 0.0000 0.0000 0.0000 0.0000 -0.1522 0.0520 0.0000 0.0000 0.0000 0.0000 0.6296 -0.0428 -0.1050 -0.0217 184. (0.00216) RY*( 4) C 8 s( 0.00%)p 1.00( 5.05%)d18.79( 94.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0343 -0.0345 -0.1551 0.1553 0.0000 0.0000 0.9491 0.1364 0.1678 0.0444 0.0000 0.0000 0.0000 0.0000 185. (0.00104) RY*( 5) C 8 s( 0.00%)p 1.00( 16.63%)d 5.01( 83.37%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0263 0.3858 -0.0481 0.1202 0.0000 0.0000 -0.1698 -0.0479 0.8253 0.3485 0.0000 0.0000 0.0000 0.0000 186. (0.00081) RY*( 6) C 8 s( 3.66%)p 7.38( 27.03%)d18.93( 69.31%) 0.0000 -0.0119 0.1834 -0.0423 0.0321 -0.0281 0.0211 -0.3882 0.2346 -0.0023 -0.1809 -0.1660 0.0554 0.0000 0.0000 0.0000 0.0000 0.8242 -0.0701 0.0000 0.0000 0.0000 0.0000 0.0767 -0.0279 -0.0328 -0.0337 187. (0.00072) RY*( 7) C 8 s( 41.66%)p 0.97( 40.51%)d 0.43( 17.83%) 0.0000 -0.0174 0.6411 -0.0684 0.0244 0.0060 0.0206 -0.1062 0.1787 0.0324 -0.3890 0.3712 -0.2670 0.0000 0.0000 0.0000 0.0000 -0.1999 0.0370 0.0000 0.0000 0.0000 0.0000 -0.2459 -0.0096 0.1537 0.2296 188. (0.00025) RY*( 8) C 8 s( 13.76%)p 2.55( 35.10%)d 3.72( 51.14%) 0.0000 -0.0049 0.2918 -0.2098 -0.0918 -0.0021 -0.0204 0.2397 -0.2843 0.0085 -0.1151 0.1261 0.4278 -0.0000 -0.0000 -0.0000 -0.0000 0.0841 -0.0415 -0.0000 -0.0000 -0.0000 -0.0000 -0.3460 -0.0967 -0.3912 -0.4695 189. (0.00013) RY*( 9) C 8 s( 13.82%)p 4.12( 57.00%)d 2.11( 29.18%) 0.0000 -0.0022 0.1518 0.2081 0.2680 -0.0084 0.0380 0.4313 -0.5844 0.0093 -0.1307 -0.1324 -0.0785 0.0000 0.0000 0.0000 0.0000 0.2902 -0.2199 0.0000 0.0000 0.0000 0.0000 0.0021 0.0627 0.3052 0.2493 190. (0.00005) RY*(10) C 8 s( 40.93%)p 1.10( 45.13%)d 0.34( 13.95%) 191. (0.00004) RY*(11) C 8 s( 58.75%)p 0.14( 8.16%)d 0.56( 33.10%) 192. (0.00003) RY*(12) C 8 s( 0.00%)p 1.00( 82.86%)d 0.21( 17.14%) 193. (0.00000) RY*(13) C 8 s( 0.79%)p99.99( 91.33%)d 9.98( 7.88%) 194. (0.00001) RY*(14) C 8 s( 7.84%)p 1.31( 10.27%)d10.44( 81.89%) 195. (0.00001) RY*(15) C 8 s( 5.70%)p11.88( 67.73%)d 4.66( 26.57%) 196. (0.00000) RY*(16) C 8 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 197. (0.00000) RY*(17) C 8 s( 32.00%)p 0.18( 5.70%)d 1.95( 62.29%) 198. (0.00001) RY*(18) C 8 s( 34.05%)p 0.54( 18.34%)d 1.40( 47.61%) 199. (0.00000) RY*(19) C 8 s( 0.00%)p 1.00( 97.71%)d 0.02( 2.29%) 200. (0.00000) RY*(20) C 8 s( 2.32%)p 2.05( 4.77%)d39.99( 92.91%) 201. (0.00000) RY*(21) C 8 s( 0.00%)p 1.00( 1.19%)d82.99( 98.81%) 202. (0.00000) RY*(22) C 8 s( 0.00%)p 1.00( 96.64%)d 0.03( 3.36%) 203. (0.00186) RY*( 1) O 9 s( 7.46%)p11.81( 88.09%)d 0.60( 4.45%) -0.0000 0.0059 0.2731 -0.0011 -0.0018 0.0065 0.2092 0.0142 0.1035 -0.0055 0.8911 0.1523 -0.0948 0.0000 0.0000 0.0000 0.0000 0.1063 -0.1173 0.0000 0.0000 0.0000 0.0000 -0.1202 -0.0590 -0.0290 -0.0267 204. (0.00085) RY*( 2) O 9 s( 0.00%)p 1.00( 93.03%)d 0.07( 6.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0066 0.9466 -0.1708 0.0713 0.0000 0.0000 -0.1290 -0.1382 -0.1379 0.1223 0.0000 0.0000 0.0000 0.0000 205. (0.00082) RY*( 3) O 9 s( 12.63%)p 3.18( 40.11%)d 3.74( 47.26%) 0.0000 0.0157 0.3531 0.0373 0.0012 -0.0095 -0.5886 0.1897 0.1132 -0.0066 -0.0324 -0.0146 -0.0665 -0.0000 -0.0000 -0.0000 -0.0000 0.6003 -0.1107 -0.0000 -0.0000 -0.0000 -0.0000 0.2802 0.0555 0.1304 -0.0382 206. (0.00023) RY*( 4) O 9 s( 2.56%)p23.33( 59.69%)d14.75( 37.75%) -0.0000 0.0105 -0.1086 0.1166 0.0097 0.0205 0.6087 0.3051 0.0654 -0.0414 -0.2576 0.2213 -0.1078 0.0000 0.0000 0.0000 0.0000 0.5214 -0.0796 0.0000 0.0000 0.0000 0.0000 -0.1604 0.0178 0.2663 -0.0484 207. (0.00018) RY*( 5) O 9 s( 0.00%)p 1.00( 3.94%)d24.35( 96.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0262 0.1492 -0.1132 0.0608 0.0000 0.0000 0.2839 -0.1279 0.9149 -0.1632 0.0000 0.0000 0.0000 0.0000 208. (0.00011) RY*( 6) O 9 s( 32.95%)p 0.59( 19.45%)d 1.44( 47.59%) -0.0000 -0.0113 0.5699 -0.0674 0.0010 0.0261 0.0028 -0.2804 0.2083 -0.0355 -0.2582 -0.0546 -0.0300 -0.0000 -0.0000 -0.0000 -0.0000 0.0431 0.1266 -0.0000 -0.0000 -0.0000 -0.0000 -0.6431 0.1573 -0.1398 0.0140 209. (0.00006) RY*( 7) O 9 s( 12.54%)p 4.93( 61.85%)d 2.04( 25.62%) 210. (0.00002) RY*( 8) O 9 s( 0.00%)p 1.00( 82.95%)d 0.21( 17.05%) 211. (0.00003) RY*( 9) O 9 s( 31.38%)p 0.80( 25.19%)d 1.38( 43.43%) 212. (0.00001) RY*(10) O 9 s( 3.69%)p 4.48( 16.52%)d21.65( 79.79%) 213. (0.00000) RY*(11) O 9 s( 1.60%)p55.96( 89.35%)d 5.67( 9.05%) 214. (0.00000) RY*(12) O 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 215. (0.00000) RY*(13) O 9 s( 81.56%)p 0.09( 7.03%)d 0.14( 11.40%) 216. (0.00000) RY*(14) O 9 s( 0.49%)p 5.34( 2.59%)d99.99( 96.92%) 217. (0.00000) RY*(15) O 9 s( 0.00%)p 1.00( 14.63%)d 5.84( 85.37%) 218. (0.00000) RY*(16) O 9 s( 0.00%)p 1.00( 3.43%)d28.12( 96.57%) 219. (0.00001) RY*(17) O 9 s( 12.82%)p 5.98( 76.71%)d 0.82( 10.47%) 220. (0.00000) RY*(18) O 9 s( 0.00%)p 1.00( 2.28%)d42.95( 97.72%) 221. (0.00000) RY*(19) O 9 s( 0.06%)p99.99( 98.21%)d27.36( 1.72%) 222. (0.00000) RY*(20) O 9 s( 0.20%)p76.07( 15.28%)d99.99( 84.51%) 223. (0.00000) RY*(21) O 9 s( 99.78%)p 0.00( 0.13%)d 0.00( 0.09%) 224. (0.00000) RY*(22) O 9 s( 0.36%)p 1.32( 0.48%)d99.99( 99.16%) 225. (0.00141) RY*( 1) H 10 s( 90.25%)p 0.11( 9.75%) -0.0087 0.9499 0.0115 0.1689 -0.2626 0.0000 226. (0.00060) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 227. (0.00051) RY*( 3) H 10 s( 73.58%)p 0.36( 26.42%) 0.0057 -0.0984 0.8521 0.5138 0.0115 0.0000 228. (0.00026) RY*( 4) H 10 s( 29.31%)p 2.41( 70.69%) -0.0036 0.2138 0.4974 -0.7903 0.2870 -0.0000 229. (0.00002) RY*( 5) H 10 s( 6.90%)p13.50( 93.10%) 230. (0.00341) RY*( 1) O 11 s( 15.75%)p 5.13( 80.84%)d 0.22( 3.40%) -0.0000 0.0013 0.3831 -0.1040 0.0000 0.0068 -0.5051 0.0293 0.0149 -0.0294 0.7386 0.0760 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0555 0.0371 0.0000 0.0000 0.0000 0.0000 0.1118 -0.1307 0.0011 0.0030 231. (0.00054) RY*( 2) O 11 s( 0.00%)p 1.00( 88.40%)d 0.13( 11.60%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0028 0.9153 -0.2019 0.0746 0.0000 0.0000 -0.0681 0.1798 -0.2298 0.1618 0.0000 0.0000 0.0000 0.0000 232. (0.00033) RY*( 3) O 11 s( 54.71%)p 0.32( 17.32%)d 0.51( 27.97%) -0.0000 0.0081 0.7360 0.0726 -0.0001 -0.0109 0.3059 -0.0438 -0.0516 -0.0383 -0.2448 0.1016 -0.0565 0.0000 0.0000 0.0000 0.0000 -0.4624 0.0245 0.0000 0.0000 0.0000 0.0000 0.2470 0.0029 0.0639 -0.0120 233. (0.00022) RY*( 4) O 11 s( 0.00%)p 1.00( 9.00%)d10.11( 91.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 0.2239 0.1990 -0.0166 0.0000 0.0000 -0.4674 0.1136 0.7999 -0.1969 0.0000 0.0000 0.0000 0.0000 234. (0.00018) RY*( 5) O 11 s( 21.01%)p 1.07( 22.44%)d 2.69( 56.55%) 0.0000 0.0043 0.3615 0.2814 -0.0159 -0.0322 -0.0593 0.4463 -0.0398 0.0211 -0.0576 0.1003 0.0720 -0.0000 -0.0000 -0.0000 -0.0000 0.2079 -0.1749 -0.0000 -0.0000 -0.0000 -0.0000 -0.6760 0.1683 -0.0460 0.0648 235. (0.00016) RY*( 6) O 11 s( 20.44%)p 3.75( 76.62%)d 0.14( 2.94%) -0.0000 -0.0091 -0.1546 0.4245 -0.0151 0.0180 0.6347 0.0413 -0.0263 0.0133 0.5414 0.2572 -0.0329 0.0000 0.0000 0.0000 0.0000 0.0382 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0865 0.0267 -0.1391 0.0179 236. (0.00015) RY*( 7) O 11 s( 14.33%)p 3.07( 44.03%)d 2.90( 41.63%) 0.0000 0.0158 -0.2324 0.2978 0.0205 -0.0442 -0.2723 -0.4164 -0.2834 -0.0188 0.0074 0.2563 -0.2107 -0.0000 -0.0000 -0.0000 -0.0000 -0.5237 -0.0291 -0.0000 -0.0000 -0.0000 -0.0000 -0.3388 0.1385 0.0746 0.0408 237. (0.00008) RY*( 8) O 11 s( 8.73%)p 5.57( 48.61%)d 4.89( 42.67%) 238. (0.00004) RY*( 9) O 11 s( 4.75%)p11.74( 55.71%)d 8.33( 39.54%) 239. (0.00002) RY*(10) O 11 s( 0.00%)p 1.00( 89.36%)d 0.12( 10.64%) 240. (0.00000) RY*(11) O 11 s( 56.01%)p 0.57( 32.16%)d 0.21( 11.83%) 241. (0.00001) RY*(12) O 11 s( 1.19%)p46.60( 55.33%)d36.62( 43.48%) 242. (0.00000) RY*(13) O 11 s( 99.90%)p 0.00( 0.08%)d 0.00( 0.02%) 243. (0.00000) RY*(14) O 11 s( 0.61%)p 1.69( 1.03%)d99.99( 98.36%) 244. (0.00000) RY*(15) O 11 s( 0.00%)p 1.00( 3.49%)d27.64( 96.51%) 245. (0.00000) RY*(16) O 11 s( 0.00%)p 1.00( 6.76%)d13.79( 93.24%) 246. (0.00000) RY*(17) O 11 s( 0.06%)p99.99( 97.20%)d45.46( 2.74%) 247. (0.00000) RY*(18) O 11 s( 0.00%)p 1.00( 3.44%)d28.09( 96.56%) 248. (0.00000) RY*(19) O 11 s( 1.09%)p60.26( 65.57%)d30.63( 33.34%) 249. (0.00000) RY*(20) O 11 s( 1.32%)p 1.61( 2.12%)d73.01( 96.55%) 250. (0.00000) RY*(21) O 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 251. (0.00000) RY*(22) O 11 s( 0.10%)p18.17( 1.86%)d99.99( 98.04%) 252. (0.00057) RY*( 1) H 12 s( 98.93%)p 0.01( 1.07%) -0.0017 0.9946 -0.0056 -0.0092 -0.1031 0.0000 253. (0.00019) RY*( 2) H 12 s( 90.11%)p 0.11( 9.89%) 0.0057 0.0223 0.9490 -0.2536 0.1860 0.0000 254. (0.00020) RY*( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 255. (0.00006) RY*( 4) H 12 s( 1.73%)p56.77( 98.27%) 256. (0.00004) RY*( 5) H 12 s( 9.27%)p 9.78( 90.73%) 257. (0.00097) RY*( 1) H 13 s( 99.39%)p 0.01( 0.61%) -0.0026 0.9970 -0.0006 0.0133 0.0768 0.0000 258. (0.00017) RY*( 2) H 13 s( 87.56%)p 0.14( 12.44%) 0.0060 0.0113 0.9357 -0.3435 -0.0797 0.0000 259. (0.00017) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 260. (0.00004) RY*( 4) H 13 s( 1.17%)p84.78( 98.83%) 261. (0.00004) RY*( 5) H 13 s( 11.92%)p 7.39( 88.08%) 262. (0.01706) RY*( 1) N 14 s( 0.00%)p 1.00( 98.31%)d 0.02( 1.69%) -0.0000 -0.0001 0.0003 -0.0001 0.0000 -0.0546 -0.9882 -0.0558 0.0127 -0.0007 -0.0122 -0.0004 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.1301 0.0025 -0.0000 -0.0000 -0.0000 -0.0000 0.0029 -0.0000 0.0000 -0.0001 263. (0.00955) RY*( 2) N 14 s( 6.70%)p 9.07( 60.84%)d 4.84( 32.46%) -0.0000 0.0476 0.1515 0.2043 -0.0077 0.0005 0.0095 -0.0026 -0.0006 -0.0405 -0.7380 0.2448 0.0455 -0.0000 -0.0000 -0.0000 -0.0000 -0.0142 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.5511 -0.0425 0.1245 -0.0578 264. (0.00680) RY*( 3) N 14 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0441 0.0269 -0.0030 0.0052 0.0000 0.0000 0.9979 -0.0267 -0.0287 0.0019 0.0000 0.0000 0.0000 0.0000 265. (0.00353) RY*( 4) N 14 s( 21.57%)p 1.60( 34.46%)d 2.04( 43.98%) -0.0000 0.0359 0.4518 -0.0950 -0.0351 -0.0001 0.0071 0.0030 -0.0003 -0.0076 -0.5226 -0.2665 0.0201 0.0000 0.0000 0.0000 0.0000 0.0091 0.0004 0.0000 0.0000 0.0000 0.0000 0.6210 -0.0088 -0.2292 0.0379 266. (0.00319) RY*( 5) N 14 s( 0.00%)p 1.00( 2.44%)d39.98( 97.56%) 0.0000 0.0002 0.0037 0.0000 -0.0003 0.0253 -0.1263 -0.0882 0.0011 0.0002 -0.0049 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.9854 -0.0636 0.0000 0.0000 0.0000 0.0000 -0.0210 0.0019 -0.0020 0.0003 267. (0.00131) RY*( 6) N 14 s( 0.00%)p 1.00( 35.56%)d 1.81( 64.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0319 -0.5808 0.0727 -0.1093 0.0000 0.0000 0.0409 -0.0012 0.8007 -0.0396 0.0000 0.0000 0.0000 0.0000 268. (0.00048) RY*( 7) N 14 s( 17.59%)p 0.74( 12.94%)d 3.95( 69.46%) 0.0000 -0.0251 0.3500 -0.2182 -0.0720 0.0003 -0.0017 -0.0043 0.0003 -0.0229 0.1762 0.3025 -0.0794 -0.0000 -0.0000 -0.0000 -0.0000 -0.0083 0.0015 -0.0000 -0.0000 -0.0000 -0.0000 -0.2925 0.1249 -0.7283 0.2510 269. (0.00017) RY*( 8) N 14 s( 61.99%)p 0.25( 15.71%)d 0.36( 22.30%) -0.0000 -0.0125 0.7658 0.1742 0.0546 0.0009 -0.0034 -0.0118 -0.0180 -0.0414 0.3300 0.0967 -0.1915 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0328 0.0000 0.0000 0.0000 0.0000 -0.0326 0.1047 0.4267 -0.1669 270. (0.00015) RY*( 9) N 14 s( 0.08%)p99.99( 13.30%)d99.99( 86.62%) -0.0000 -0.0004 0.0274 0.0038 0.0025 -0.0102 -0.0017 0.1737 0.3202 -0.0016 0.0112 0.0069 -0.0036 -0.0000 -0.0000 -0.0000 -0.0000 -0.0448 -0.9291 -0.0000 -0.0000 -0.0000 -0.0000 0.0011 0.0271 0.0177 -0.0057 271. (0.00009) RY*(10) N 14 s( 0.01%)p 1.00( 90.50%)d 0.10( 9.49%) 272. (0.00003) RY*(11) N 14 s( 67.68%)p 0.28( 18.70%)d 0.20( 13.63%) 273. (0.00004) RY*(12) N 14 s( 6.24%)p11.39( 71.05%)d 3.64( 22.71%) 274. (0.00003) RY*(13) N 14 s( 0.00%)p 1.00( 64.37%)d 0.55( 35.63%) 275. (0.00001) RY*(14) N 14 s( 11.74%)p 6.65( 78.08%)d 0.87( 10.17%) 276. (0.00000) RY*(15) N 14 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 277. (0.00001) RY*(16) N 14 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 278. (0.00000) RY*(17) N 14 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 279. (0.00000) RY*(18) N 14 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 280. (0.00000) RY*(19) N 14 s( 98.21%)p 0.00( 0.16%)d 0.02( 1.62%) 281. (0.00001) RY*(20) N 14 s( 4.71%)p 1.33( 6.24%)d18.90( 89.05%) 282. (0.00000) RY*(21) N 14 s( 0.00%)p 1.00( 95.53%)d 0.05( 4.47%) 283. (0.00000) RY*(22) N 14 s( 3.66%)p 0.49( 1.80%)d25.85( 94.55%) 284. (0.00318) RY*( 1) O 15 s( 11.67%)p 7.34( 85.70%)d 0.23( 2.63%) -0.0000 0.0036 0.3412 0.0161 -0.0028 -0.0052 -0.4235 0.0560 0.0743 0.0154 -0.8169 0.0098 -0.0370 -0.0000 -0.0000 -0.0000 -0.0000 -0.0493 -0.0566 -0.0000 -0.0000 -0.0000 -0.0000 -0.0858 -0.0700 -0.0902 0.0154 285. (0.00193) RY*( 2) O 15 s( 0.00%)p 1.00( 95.46%)d 0.05( 4.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0174 0.9617 -0.1691 0.0303 0.0000 0.0000 0.1594 0.1180 0.0030 -0.0775 0.0000 0.0000 0.0000 0.0000 286. (0.00068) RY*( 3) O 15 s( 35.39%)p 1.30( 46.09%)d 0.52( 18.52%) -0.0000 -0.0078 0.4669 0.3687 -0.0015 0.0200 0.5663 -0.0699 0.1705 0.0097 -0.1225 -0.2912 -0.0770 0.0000 0.0000 0.0000 0.0000 0.2372 -0.0535 0.0000 0.0000 0.0000 0.0000 0.3476 0.0036 -0.0573 -0.0442 287. (0.00020) RY*( 4) O 15 s( 54.28%)p 0.50( 26.89%)d 0.35( 18.83%) -0.0000 0.0022 0.5671 -0.4699 -0.0199 0.0002 -0.1279 0.1444 0.1550 0.0167 0.3021 0.3259 -0.0994 -0.0000 -0.0000 -0.0000 -0.0000 -0.1299 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.3613 -0.1805 0.0914 0.0040 288. (0.00015) RY*( 5) O 15 s( 7.74%)p 6.67( 51.60%)d 5.25( 40.66%) 0.0000 0.0160 0.2698 -0.0635 0.0178 -0.0509 -0.4384 -0.0878 -0.0102 0.0309 0.3064 -0.4669 0.0229 -0.0000 -0.0000 -0.0000 -0.0000 0.5666 -0.0755 -0.0000 -0.0000 -0.0000 -0.0000 -0.2523 0.0474 0.1151 -0.0269 289. (0.00011) RY*( 6) O 15 s( 7.49%)p 8.45( 63.30%)d 3.90( 29.20%) -0.0000 0.0047 -0.0018 0.2735 -0.0091 -0.0073 -0.0115 0.6532 0.0951 0.0110 0.0752 0.4213 0.1176 0.0000 0.0000 0.0000 0.0000 0.4372 0.0167 0.0000 0.0000 0.0000 0.0000 -0.1062 0.0549 -0.2733 0.1079 290. (0.00009) RY*( 7) O 15 s( 0.00%)p 1.00( 3.13%)d30.93( 96.87%) 291. (0.00005) RY*( 8) O 15 s( 14.67%)p 2.32( 34.00%)d 3.50( 51.33%) 292. (0.00002) RY*( 9) O 15 s( 0.00%)p 1.00( 93.98%)d 0.06( 6.02%) 293. (0.00001) RY*(10) O 15 s( 13.90%)p 5.62( 78.10%)d 0.57( 7.99%) 294. (0.00001) RY*(11) O 15 s( 19.58%)p 0.39( 7.69%)d 3.72( 72.73%) 295. (0.00000) RY*(12) O 15 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 296. (0.00001) RY*(13) O 15 s( 7.27%)p10.67( 77.54%)d 2.09( 15.19%) 297. (0.00000) RY*(14) O 15 s( 4.39%)p 0.77( 3.38%)d20.99( 92.23%) 298. (0.00000) RY*(15) O 15 s( 0.00%)p 1.00( 2.92%)d33.25( 97.08%) 299. (0.00000) RY*(16) O 15 s( 0.00%)p 1.00( 3.70%)d26.01( 96.30%) 300. (0.00000) RY*(17) O 15 s( 1.62%)p60.15( 97.34%)d 0.64( 1.04%) 301. (0.00000) RY*(18) O 15 s( 0.00%)p 1.00( 1.15%)d85.93( 98.85%) 302. (0.00001) RY*(19) O 15 s( 19.25%)p 1.36( 26.13%)d 2.84( 54.62%) 303. (0.00000) RY*(20) O 15 s( 2.84%)p 0.68( 1.92%)d33.59( 95.25%) 304. (0.00000) RY*(21) O 15 s( 99.85%)p 0.00( 0.13%)d 0.00( 0.02%) 305. (0.00000) RY*(22) O 15 s( 0.04%)p20.97( 0.85%)d99.99( 99.11%) 306. (0.00318) RY*( 1) O 16 s( 11.69%)p 7.33( 85.68%)d 0.22( 2.63%) -0.0000 0.0036 0.3414 0.0165 -0.0028 0.0048 0.4430 -0.0564 -0.0732 0.0154 -0.8064 0.0085 -0.0386 -0.0000 -0.0000 -0.0000 -0.0000 0.0447 0.0533 -0.0000 -0.0000 -0.0000 -0.0000 -0.0879 -0.0727 -0.0905 0.0154 307. (0.00161) RY*( 2) O 16 s( 0.00%)p 1.00( 95.43%)d 0.05( 4.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0024 0.9619 -0.1675 0.0306 0.0000 0.0000 -0.1608 -0.1157 -0.0001 -0.0805 0.0000 0.0000 0.0000 0.0000 308. (0.00068) RY*( 3) O 16 s( 35.17%)p 1.31( 46.23%)d 0.53( 18.60%) -0.0000 -0.0078 0.4635 0.3699 -0.0015 -0.0203 -0.5642 0.0760 -0.1672 0.0091 -0.1379 -0.2901 -0.0808 0.0000 0.0000 0.0000 0.0000 -0.2210 0.0538 0.0000 0.0000 0.0000 0.0000 0.3593 0.0011 -0.0567 -0.0447 309. (0.00020) RY*( 4) O 16 s( 53.89%)p 0.51( 27.68%)d 0.34( 18.43%) -0.0000 0.0023 0.5689 -0.4635 -0.0200 -0.0002 0.1250 -0.1592 -0.1554 0.0173 0.3087 0.3245 -0.1037 -0.0000 -0.0000 -0.0000 -0.0000 0.1333 -0.0070 -0.0000 -0.0000 -0.0000 -0.0000 0.3558 -0.1795 0.0878 0.0051 310. (0.00015) RY*( 5) O 16 s( 7.50%)p 6.89( 51.71%)d 5.44( 40.79%) 0.0000 0.0160 0.2662 -0.0598 0.0180 0.0502 0.4287 0.1043 0.0117 0.0318 0.3140 -0.4687 0.0231 -0.0000 -0.0000 -0.0000 -0.0000 -0.5778 0.0783 -0.0000 -0.0000 -0.0000 -0.0000 -0.2280 0.0460 0.1145 -0.0271 311. (0.00011) RY*( 6) O 16 s( 7.77%)p 8.07( 62.69%)d 3.80( 29.54%) 0.0000 0.0047 -0.0148 0.2782 -0.0093 0.0072 0.0104 -0.6659 -0.0942 0.0113 0.0695 0.3958 0.1131 -0.0000 -0.0000 -0.0000 -0.0000 -0.4498 -0.0172 -0.0000 -0.0000 -0.0000 -0.0000 -0.0853 0.0560 -0.2672 0.1047 312. (0.00009) RY*( 7) O 16 s( 0.00%)p 1.00( 3.51%)d27.46( 96.49%) 313. (0.00005) RY*( 8) O 16 s( 14.82%)p 2.29( 33.91%)d 3.46( 51.27%) 314. (0.00002) RY*( 9) O 16 s( 0.00%)p 1.00( 93.65%)d 0.07( 6.35%) 315. (0.00001) RY*(10) O 16 s( 6.80%)p11.21( 76.21%)d 2.50( 16.99%) 316. (0.00001) RY*(11) O 16 s( 12.47%)p 6.31( 78.69%)d 0.71( 8.84%) 317. (0.00001) RY*(12) O 16 s( 23.84%)p 0.34( 8.00%)d 2.86( 68.16%) 318. (0.00000) RY*(13) O 16 s( 1.77%)p54.94( 97.22%)d 0.57( 1.01%) 319. (0.00000) RY*(14) O 16 s( 2.97%)p 1.05( 3.11%)d31.61( 93.92%) 320. (0.00000) RY*(15) O 16 s( 0.00%)p 1.00( 2.85%)d34.06( 97.15%) 321. (0.00000) RY*(16) O 16 s( 0.00%)p 1.00( 3.60%)d26.74( 96.40%) 322. (0.00000) RY*(17) O 16 s( 99.85%)p 0.00( 0.13%)d 0.00( 0.02%) 323. (0.00000) RY*(18) O 16 s( 0.00%)p 1.00( 1.26%)d78.46( 98.74%) 324. (0.00001) RY*(19) O 16 s( 17.89%)p 1.50( 26.77%)d 3.09( 55.34%) 325. (0.00000) RY*(20) O 16 s( 3.53%)p 0.48( 1.69%)d26.86( 94.78%) 326. (0.00000) RY*(21) O 16 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 327. (0.00000) RY*(22) O 16 s( 0.05%)p20.40( 0.93%)d99.99( 99.03%) 328. (0.00097) RY*( 1) H 17 s( 99.42%)p 0.01( 0.58%) -0.0026 0.9971 -0.0005 -0.0132 0.0747 0.0000 329. (0.00017) RY*( 2) H 17 s( 87.64%)p 0.14( 12.36%) 0.0060 0.0107 0.9361 0.3434 -0.0756 0.0000 330. (0.00017) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 331. (0.00004) RY*( 4) H 17 s( 1.08%)p91.80( 98.92%) 332. (0.00004) RY*( 5) H 17 s( 11.91%)p 7.40( 88.09%) 333. (0.02270) BD*( 1) C 1 - C 2 ( 51.05%) 0.7145* C 1 s( 34.28%)p 1.91( 65.58%)d 0.00( 0.14%) 0.0001 0.5853 -0.0126 -0.0028 -0.0002 -0.6849 -0.0060 0.0110 -0.0023 -0.4308 0.0298 0.0039 0.0009 0.0000 0.0000 0.0000 0.0000 0.0144 0.0104 0.0000 0.0000 0.0000 0.0000 0.0141 0.0048 -0.0296 0.0032 ( 48.95%) -0.6996* C 2 s( 38.17%)p 1.62( 61.76%)d 0.00( 0.07%) -0.0001 0.6178 -0.0009 -0.0035 -0.0003 0.7025 -0.0143 -0.0072 -0.0013 0.3512 0.0199 -0.0045 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 0.0101 0.0000 0.0000 0.0000 0.0000 0.0098 0.0070 -0.0201 0.0038 334. (0.37046) BD*( 2) C 1 - C 2 ( 53.76%) 0.7332* C 1 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0047 0.0140 0.0037 0.0000 0.0000 -0.0229 -0.0047 0.0025 -0.0015 0.0000 0.0000 0.0000 0.0000 ( 46.24%) -0.6800* C 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0061 0.0106 0.0061 0.0000 0.0000 0.0066 0.0055 0.0064 0.0036 0.0000 0.0000 0.0000 0.0000 335. (0.01423) BD*( 1) C 1 - C 6 ( 49.62%) 0.7044* C 1 s( 36.05%)p 1.77( 63.85%)d 0.00( 0.11%) -0.0001 0.6002 -0.0154 0.0021 0.0004 0.0118 -0.0416 0.0061 -0.0008 0.7977 -0.0132 -0.0111 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0090 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 -0.0152 -0.0120 -0.0250 0.0014 ( 50.38%) -0.7098* C 6 s( 35.68%)p 1.80( 64.21%)d 0.00( 0.11%) 0.0001 0.5972 -0.0149 0.0001 0.0005 0.0363 -0.0424 0.0043 -0.0011 -0.7992 0.0119 0.0111 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000 0.0061 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 -0.0165 -0.0124 -0.0244 0.0012 336. (0.01386) BD*( 1) C 1 - H 17 ( 37.59%) 0.6131* C 1 s( 29.54%)p 2.38( 70.42%)d 0.00( 0.04%) 0.0003 -0.5430 -0.0221 -0.0009 0.0002 -0.7270 -0.0084 -0.0038 0.0025 0.4189 0.0072 -0.0016 -0.0037 -0.0000 -0.0000 -0.0000 -0.0000 0.0108 0.0104 -0.0000 -0.0000 -0.0000 -0.0000 -0.0039 -0.0053 0.0116 0.0024 ( 62.41%) -0.7900* H 17 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0014 -0.0008 0.0171 -0.0128 -0.0000 337. (0.02257) BD*( 1) C 2 - C 3 ( 48.99%) 0.6999* C 2 s( 38.18%)p 1.62( 61.75%)d 0.00( 0.07%) 0.0001 -0.6179 0.0012 0.0035 0.0003 0.7110 -0.0138 -0.0073 -0.0012 -0.3336 -0.0200 0.0044 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0083 0.0098 -0.0000 -0.0000 -0.0000 -0.0000 -0.0101 -0.0075 0.0201 -0.0037 ( 51.01%) -0.7142* C 3 s( 34.34%)p 1.91( 65.52%)d 0.00( 0.14%) -0.0001 -0.5858 0.0125 0.0030 0.0001 -0.6956 -0.0052 0.0110 -0.0025 0.4126 -0.0299 -0.0035 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0137 0.0101 -0.0000 -0.0000 -0.0000 -0.0000 -0.0147 -0.0055 0.0296 -0.0031 338. (0.10751) BD*( 1) C 2 - N 14 ( 63.02%) 0.7938* C 2 s( 23.51%)p 3.25( 76.39%)d 0.00( 0.10%) -0.0002 0.4847 -0.0059 0.0102 0.0007 0.0109 0.0000 -0.0000 -0.0000 -0.8739 -0.0016 -0.0005 0.0046 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0260 -0.0131 -0.0120 -0.0058 ( 36.98%) -0.6081* N 14 s( 35.68%)p 1.80( 64.26%)d 0.00( 0.06%) 0.0001 0.5960 0.0399 0.0011 0.0007 -0.0099 -0.0004 -0.0002 -0.0000 0.8009 0.0268 0.0185 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0243 -0.0009 -0.0038 -0.0016 339. (0.01493) BD*( 1) C 3 - C 4 ( 49.68%) 0.7048* C 3 s( 36.01%)p 1.77( 63.87%)d 0.00( 0.11%) 0.0001 -0.5999 0.0157 -0.0019 -0.0003 0.0331 -0.0422 0.0057 -0.0007 -0.7972 0.0118 0.0109 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0084 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 0.0159 0.0118 0.0255 -0.0016 ( 50.32%) -0.7094* C 4 s( 35.65%)p 1.80( 64.25%)d 0.00( 0.10%) -0.0001 -0.5969 0.0141 -0.0007 -0.0004 0.0116 -0.0418 0.0044 -0.0015 0.8001 -0.0142 -0.0114 0.0016 -0.0000 -0.0000 -0.0000 -0.0000 0.0062 -0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.0154 0.0123 0.0247 -0.0019 340. (0.28075) BD*( 2) C 3 - C 4 ( 50.00%) 0.7071* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.9995 -0.0122 -0.0169 -0.0029 0.0000 -0.0000 -0.0159 0.0003 -0.0124 -0.0074 0.0000 0.0000 -0.0000 0.0000 ( 50.00%) -0.7071* 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 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0115 -0.0193 -0.0023 -0.0000 0.0000 -0.0134 -0.0004 0.0134 0.0067 -0.0000 0.0000 -0.0000 0.0000 341. (0.01379) BD*( 1) C 3 - H 13 ( 37.61%) 0.6133* C 3 s( 29.51%)p 2.39( 70.45%)d 0.00( 0.04%) -0.0003 0.5427 0.0222 0.0012 -0.0002 -0.7161 -0.0086 -0.0039 0.0023 -0.4376 -0.0072 0.0017 0.0038 -0.0000 -0.0000 -0.0000 -0.0000 0.0110 0.0107 -0.0000 -0.0000 -0.0000 -0.0000 0.0036 0.0046 -0.0115 -0.0025 ( 62.39%) -0.7899* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0014 0.0009 0.0167 0.0134 -0.0000 342. (0.02244) BD*( 1) C 4 - C 5 ( 51.16%) 0.7153* C 4 s( 35.17%)p 1.84( 64.72%)d 0.00( 0.11%) 0.0001 0.5930 -0.0111 -0.0019 -0.0000 0.6773 0.0068 -0.0115 0.0020 0.4330 -0.0268 -0.0069 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0106 0.0108 0.0000 0.0000 0.0000 0.0000 0.0122 0.0049 -0.0263 0.0026 ( 48.84%) -0.6988* C 5 s( 35.65%)p 1.80( 64.26%)d 0.00( 0.08%) -0.0000 0.5971 -0.0069 -0.0012 -0.0000 -0.7035 0.0177 0.0053 0.0016 -0.3835 -0.0139 0.0042 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0069 0.0133 0.0000 0.0000 0.0000 0.0000 0.0045 0.0072 -0.0231 -0.0009 343. (0.01313) BD*( 1) C 4 - H 12 ( 38.26%) 0.6186* C 4 s( 29.04%)p 2.44( 70.92%)d 0.00( 0.04%) -0.0003 0.5385 0.0199 0.0010 -0.0004 -0.7344 -0.0092 -0.0027 0.0017 0.4119 0.0056 -0.0013 -0.0036 -0.0000 -0.0000 -0.0000 -0.0000 -0.0131 -0.0089 -0.0000 -0.0000 -0.0000 -0.0000 0.0056 0.0059 -0.0106 -0.0029 ( 61.74%) -0.7857* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0008 0.0178 -0.0105 -0.0000 344. (0.02117) BD*( 1) C 5 - C 6 ( 48.78%) 0.6984* C 5 s( 34.98%)p 1.86( 64.94%)d 0.00( 0.08%) 0.0001 -0.5914 0.0055 0.0007 -0.0002 -0.7098 0.0180 0.0054 0.0014 0.3807 0.0118 -0.0045 0.0011 -0.0000 -0.0000 -0.0000 -0.0000 0.0067 0.0130 -0.0000 -0.0000 -0.0000 -0.0000 -0.0031 -0.0081 0.0234 0.0008 ( 51.22%) -0.7157* C 6 s( 35.00%)p 1.85( 64.89%)d 0.00( 0.12%) -0.0001 -0.5915 0.0104 0.0022 -0.0001 0.6921 0.0062 -0.0114 0.0021 -0.4111 0.0262 0.0059 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0101 0.0105 -0.0000 -0.0000 -0.0000 -0.0000 -0.0137 -0.0055 0.0269 -0.0023 345. (0.35138) BD*( 2) C 5 - C 6 ( 46.87%) 0.6846* 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 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9999 -0.0010 -0.0113 -0.0060 -0.0000 -0.0000 -0.0045 -0.0066 -0.0001 0.0080 -0.0000 -0.0000 -0.0000 -0.0000 ( 53.13%) -0.7289* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0037 -0.0162 -0.0019 -0.0000 -0.0000 0.0193 0.0060 0.0047 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000 346. (0.06826) BD*( 1) C 5 - C 8 ( 48.24%) 0.6945* C 5 s( 29.25%)p 2.42( 70.68%)d 0.00( 0.07%) 0.0001 -0.5408 -0.0073 -0.0021 0.0001 -0.0005 -0.0012 0.0008 0.0006 -0.8405 -0.0181 0.0019 0.0028 -0.0000 -0.0000 -0.0000 -0.0000 0.0011 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 0.0198 0.0127 0.0124 0.0034 ( 51.76%) -0.7195* C 8 s( 38.59%)p 1.59( 61.35%)d 0.00( 0.05%) -0.0002 -0.6207 -0.0248 -0.0045 -0.0016 0.0021 0.0007 0.0010 -0.0009 0.7829 0.0185 -0.0161 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0024 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0190 -0.0071 -0.0009 -0.0115 347. (0.01380) BD*( 1) C 6 - H 7 ( 37.97%) 0.6162* C 6 s( 29.18%)p 2.43( 70.77%)d 0.00( 0.05%) 0.0003 -0.5399 -0.0196 -0.0016 0.0006 -0.7197 -0.0100 -0.0029 0.0014 -0.4355 -0.0056 0.0013 0.0033 -0.0000 -0.0000 -0.0000 -0.0000 -0.0138 -0.0092 -0.0000 -0.0000 -0.0000 -0.0000 -0.0055 -0.0050 0.0105 0.0029 ( 62.03%) -0.7876* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0012 -0.0008 0.0171 0.0116 -0.0000 348. (0.09715) BD*( 1) C 8 - O 9 ( 68.09%) 0.8252* C 8 s( 27.18%)p 2.68( 72.72%)d 0.00( 0.11%) -0.0001 0.5212 -0.0078 -0.0032 -0.0015 -0.7440 0.0269 0.0143 0.0100 0.4148 -0.0214 -0.0034 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0193 0.0070 0.0000 0.0000 0.0000 0.0000 0.0201 -0.0059 -0.0143 0.0031 ( 31.91%) -0.5649* O 9 s( 33.34%)p 1.99( 66.35%)d 0.01( 0.31%) 0.0000 0.5774 -0.0078 -0.0015 -0.0001 0.7374 -0.0107 -0.0080 -0.0021 -0.3457 0.0012 -0.0019 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0226 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0400 0.0023 -0.0311 -0.0008 349. (0.01857) BD*( 1) C 8 - O 11 ( 64.91%) 0.8057* C 8 s( 34.08%)p 1.93( 65.83%)d 0.00( 0.10%) 0.0000 0.5831 -0.0274 -0.0046 -0.0019 0.6651 -0.0397 -0.0077 -0.0024 0.4606 -0.0457 -0.0025 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0239 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0089 -0.0047 -0.0142 0.0040 ( 35.09%) -0.5924* O 11 s( 40.92%)p 1.43( 58.56%)d 0.01( 0.52%) 0.0000 0.6395 -0.0137 -0.0058 -0.0001 -0.6377 0.0173 0.0005 0.0016 -0.4226 0.0064 -0.0025 0.0013 0.0000 0.0000 0.0000 0.0000 0.0559 0.0043 0.0000 0.0000 0.0000 0.0000 0.0281 0.0014 -0.0354 -0.0023 350. (0.23741) BD*( 2) C 8 - O 11 ( 69.87%) 0.8359* C 8 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 0.0300 0.0223 0.0151 0.0000 0.0000 0.0339 0.0025 0.0223 0.0039 0.0000 0.0000 0.0000 0.0000 ( 30.13%) -0.5489* O 11 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 -0.0088 0.0028 -0.0021 0.0000 0.0000 -0.0532 -0.0005 -0.0347 -0.0002 0.0000 0.0000 0.0000 0.0000 351. (0.00942) BD*( 1) O 9 - H 10 ( 24.81%) 0.4981* O 9 s( 21.56%)p 3.62( 78.10%)d 0.02( 0.34%) 0.0001 -0.4643 -0.0069 0.0038 0.0001 -0.0519 -0.0203 0.0059 0.0012 -0.8818 0.0156 -0.0030 0.0026 -0.0000 -0.0000 -0.0000 -0.0000 -0.0375 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0318 0.0046 0.0308 -0.0002 ( 75.19%) -0.8671* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0058 -0.0000 0.0096 0.0183 -0.0000 352. (0.05612) BD*( 1) N 14 - O 15 ( 51.00%) 0.7142* N 14 s( 32.07%)p 2.12( 67.84%)d 0.00( 0.09%) 0.0001 0.5657 -0.0255 -0.0014 -0.0007 0.7109 -0.0370 0.0058 -0.0023 -0.4121 0.0425 0.0026 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0223 -0.0062 0.0000 0.0000 0.0000 0.0000 0.0138 0.0045 -0.0127 -0.0041 ( 49.00%) -0.7000* O 15 s( 24.92%)p 3.00( 74.66%)d 0.02( 0.42%) 0.0000 0.4987 -0.0212 0.0046 -0.0002 -0.7721 0.0337 0.0083 -0.0009 0.3862 -0.0088 -0.0058 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0461 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0332 0.0027 -0.0311 -0.0023 353. (0.61600) BD*( 2) N 14 - O 15 ( 60.42%) 0.7773* N 14 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0338 -0.0170 0.0052 0.0000 0.0000 0.0427 -0.0010 -0.0152 -0.0019 0.0000 0.0000 0.0000 0.0000 ( 39.58%) -0.6292* O 15 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0082 0.0121 -0.0014 0.0000 0.0000 -0.0462 -0.0014 0.0288 -0.0004 0.0000 0.0000 0.0000 0.0000 354. (0.05625) BD*( 1) N 14 - O 16 ( 51.00%) 0.7142* N 14 s( 32.07%)p 2.12( 67.84%)d 0.00( 0.09%) 0.0001 0.5657 -0.0254 -0.0013 -0.0007 -0.7005 0.0358 -0.0058 0.0023 -0.4295 0.0434 0.0025 0.0018 0.0000 0.0000 0.0000 0.0000 0.0230 0.0064 0.0000 0.0000 0.0000 0.0000 0.0127 0.0042 -0.0127 -0.0041 ( 49.00%) -0.7000* O 16 s( 24.90%)p 3.00( 74.68%)d 0.02( 0.42%) 0.0000 0.4985 -0.0212 0.0046 -0.0002 0.7624 -0.0335 -0.0082 0.0009 0.4052 -0.0096 -0.0060 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0477 0.0029 0.0000 0.0000 0.0000 0.0000 0.0309 0.0026 -0.0311 -0.0023 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 90.0 209.6 -- -- -- 90.0 28.3 1.2 2. BD ( 2) C 1 - C 2 90.0 209.6 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) C 1 - C 6 90.0 91.0 -- -- -- 90.0 269.8 1.2 5. BD ( 1) C 2 - C 3 90.0 151.9 90.0 153.1 1.2 -- -- -- 7. BD ( 1) C 3 - C 4 90.0 90.6 -- -- -- 90.0 272.0 1.5 8. BD ( 2) C 3 - C 4 90.0 90.6 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 3 - H 13 90.0 212.2 90.0 211.2 1.0 -- -- -- 13. BD ( 2) C 5 - C 6 90.0 330.8 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 5 - C 8 90.0 88.6 90.0 90.0 1.3 90.0 269.8 1.2 15. BD ( 1) C 6 - H 7 90.0 31.8 90.0 30.8 1.0 -- -- -- 16. BD ( 1) C 8 - O 9 90.0 155.6 90.0 150.5 5.2 90.0 334.2 1.4 18. BD ( 2) C 8 - O 11 90.0 33.1 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 1) O 9 - H 10 90.0 82.3 90.0 85.7 3.4 -- -- -- 20. BD ( 1) N 14 - O 15 90.0 333.2 90.0 331.7 1.5 -- -- -- 21. BD ( 2) N 14 - O 15 90.0 333.2 0.0 0.0 90.0 0.0 0.0 90.0 22. BD ( 1) N 14 - O 16 90.0 208.3 90.0 209.7 1.5 -- -- -- 35. LP ( 1) O 9 -- -- 90.0 204.9 -- -- -- -- 36. LP ( 2) O 9 -- -- 0.0 0.0 -- -- -- -- 37. LP ( 1) O 11 -- -- 90.0 35.1 -- -- -- -- 38. LP ( 2) O 11 -- -- 90.0 124.1 -- -- -- -- 40. LP ( 2) O 15 -- -- 90.0 62.3 -- -- -- -- 42. LP ( 2) O 16 -- -- 90.0 119.1 -- -- -- -- 43. LP ( 3) O 16 -- -- 0.0 0.0 -- -- -- -- 334. BD*( 2) C 1 - C 2 90.0 209.6 0.0 0.0 90.0 0.0 0.0 90.0 340. BD*( 2) C 3 - C 4 90.0 90.6 0.0 0.0 90.0 0.0 0.0 90.0 345. BD*( 2) C 5 - C 6 90.0 330.8 0.0 0.0 90.0 0.0 0.0 90.0 350. BD*( 2) C 8 - O 11 90.0 33.1 0.0 0.0 90.0 0.0 0.0 90.0 353. BD*( 2) N 14 - O 15 90.0 333.2 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 88. RY*( 1) C 3 1.13 2.00 0.043 1. BD ( 1) C 1 - C 2 / 91. RY*( 4) C 3 0.56 2.58 0.034 1. BD ( 1) C 1 - C 2 /154. RY*( 1) C 6 1.09 2.06 0.043 1. BD ( 1) C 1 - C 2 /155. RY*( 2) C 6 1.96 1.80 0.053 1. BD ( 1) C 1 - C 2 /262. RY*( 1) N 14 1.35 1.89 0.045 1. BD ( 1) C 1 - C 2 /335. BD*( 1) C 1 - C 6 2.65 1.29 0.052 1. BD ( 1) C 1 - C 2 /336. BD*( 1) C 1 - H 17 1.26 1.16 0.034 1. BD ( 1) C 1 - C 2 /337. BD*( 1) C 2 - C 3 4.62 1.28 0.069 1. BD ( 1) C 1 - C 2 /341. BD*( 1) C 3 - H 13 2.01 1.16 0.043 1. BD ( 1) C 1 - C 2 /347. BD*( 1) C 6 - H 7 2.37 1.17 0.047 1. BD ( 1) C 1 - C 2 /354. BD*( 1) N 14 - O 16 2.25 1.15 0.046 2. BD ( 2) C 1 - C 2 / 90. RY*( 3) C 3 1.38 0.72 0.031 2. BD ( 2) C 1 - C 2 /267. RY*( 6) N 14 0.75 1.52 0.033 2. BD ( 2) C 1 - C 2 /340. BD*( 2) C 3 - C 4 19.34 0.30 0.069 2. BD ( 2) C 1 - C 2 /345. BD*( 2) C 5 - C 6 19.37 0.29 0.068 2. BD ( 2) C 1 - C 2 /353. BD*( 2) N 14 - O 15 24.00 0.14 0.056 3. BD ( 1) C 1 - C 6 / 66. RY*( 1) C 2 1.46 2.21 0.051 3. BD ( 1) C 1 - C 6 / 67. RY*( 2) C 2 1.08 1.73 0.039 3. BD ( 1) C 1 - C 6 /133. RY*( 2) C 5 1.85 2.03 0.055 3. BD ( 1) C 1 - C 6 /333. BD*( 1) C 1 - C 2 3.07 1.27 0.056 3. BD ( 1) C 1 - C 6 /336. BD*( 1) C 1 - H 17 1.25 1.15 0.034 3. BD ( 1) C 1 - C 6 /338. BD*( 1) C 2 - N 14 4.38 0.98 0.060 3. BD ( 1) C 1 - C 6 /344. BD*( 1) C 5 - C 6 2.97 1.27 0.055 3. BD ( 1) C 1 - C 6 /346. BD*( 1) C 5 - C 8 2.59 1.12 0.049 3. BD ( 1) C 1 - C 6 /347. BD*( 1) C 6 - H 7 1.03 1.15 0.031 4. BD ( 1) C 1 - H 17 / 67. RY*( 2) C 2 1.55 1.55 0.044 4. BD ( 1) C 1 - H 17 / 69. RY*( 4) C 2 0.61 3.03 0.039 4. BD ( 1) C 1 - H 17 /154. RY*( 1) C 6 1.23 1.86 0.043 4. BD ( 1) C 1 - H 17 /158. RY*( 5) C 6 0.56 3.25 0.038 4. BD ( 1) C 1 - H 17 /333. BD*( 1) C 1 - C 2 0.74 1.08 0.025 4. BD ( 1) C 1 - H 17 /335. BD*( 1) C 1 - C 6 0.95 1.09 0.029 4. BD ( 1) C 1 - H 17 /337. BD*( 1) C 2 - C 3 4.41 1.08 0.062 4. BD ( 1) C 1 - H 17 /338. BD*( 1) C 2 - N 14 1.16 0.79 0.028 4. BD ( 1) C 1 - H 17 /344. BD*( 1) C 5 - C 6 3.62 1.08 0.056 4. BD ( 1) C 1 - H 17 /347. BD*( 1) C 6 - H 7 0.50 0.96 0.020 5. BD ( 1) C 2 - C 3 / 44. RY*( 1) C 1 1.17 2.01 0.043 5. BD ( 1) C 2 - C 3 / 47. RY*( 4) C 1 0.57 2.61 0.035 5. BD ( 1) C 2 - C 3 /110. RY*( 1) C 4 1.13 2.04 0.043 5. BD ( 1) C 2 - C 3 /111. RY*( 2) C 4 1.86 1.90 0.053 5. BD ( 1) C 2 - C 3 /262. RY*( 1) N 14 1.35 1.89 0.045 5. BD ( 1) C 2 - C 3 /333. BD*( 1) C 1 - C 2 4.61 1.28 0.069 5. BD ( 1) C 2 - C 3 /336. BD*( 1) C 1 - H 17 2.00 1.16 0.043 5. BD ( 1) C 2 - C 3 /339. BD*( 1) C 3 - C 4 2.65 1.29 0.052 5. BD ( 1) C 2 - C 3 /341. BD*( 1) C 3 - H 13 1.28 1.16 0.034 5. BD ( 1) C 2 - C 3 /343. BD*( 1) C 4 - H 12 2.33 1.16 0.047 5. BD ( 1) C 2 - C 3 /352. BD*( 1) N 14 - O 15 2.25 1.16 0.046 6. BD ( 1) C 2 - N 14 / 44. RY*( 1) C 1 0.97 2.08 0.040 6. BD ( 1) C 2 - N 14 / 88. RY*( 1) C 3 0.99 2.08 0.040 6. BD ( 1) C 2 - N 14 /284. RY*( 1) O 15 1.53 1.65 0.045 6. BD ( 1) C 2 - N 14 /306. RY*( 1) O 16 1.53 1.64 0.045 6. BD ( 1) C 2 - N 14 /333. BD*( 1) C 1 - C 2 0.52 1.35 0.024 6. BD ( 1) C 2 - N 14 /335. BD*( 1) C 1 - C 6 1.46 1.37 0.040 6. BD ( 1) C 2 - N 14 /337. BD*( 1) C 2 - C 3 0.53 1.35 0.024 6. BD ( 1) C 2 - N 14 /339. BD*( 1) C 3 - C 4 1.49 1.36 0.040 7. BD ( 1) C 3 - C 4 / 66. RY*( 1) C 2 1.30 2.21 0.048 7. BD ( 1) C 3 - C 4 / 67. RY*( 2) C 2 1.27 1.73 0.042 7. BD ( 1) C 3 - C 4 /132. RY*( 1) C 5 1.97 2.05 0.057 7. BD ( 1) C 3 - C 4 /337. BD*( 1) C 2 - C 3 3.09 1.27 0.056 7. BD ( 1) C 3 - C 4 /338. BD*( 1) C 2 - N 14 4.37 0.98 0.060 7. BD ( 1) C 3 - C 4 /341. BD*( 1) C 3 - H 13 1.24 1.15 0.034 7. BD ( 1) C 3 - C 4 /342. BD*( 1) C 4 - C 5 3.03 1.27 0.055 7. BD ( 1) C 3 - C 4 /343. BD*( 1) C 4 - H 12 1.00 1.15 0.030 7. BD ( 1) C 3 - C 4 /346. BD*( 1) C 5 - C 8 3.09 1.12 0.053 8. BD ( 2) C 3 - C 4 / 73. RY*( 8) C 2 0.74 1.26 0.030 8. BD ( 2) C 3 - C 4 /138. RY*( 7) C 5 0.58 2.34 0.036 8. BD ( 2) C 3 - C 4 /334. BD*( 2) C 1 - C 2 21.99 0.28 0.070 8. BD ( 2) C 3 - C 4 /345. BD*( 2) C 5 - C 6 20.45 0.28 0.068 9. BD ( 1) C 3 - H 13 / 67. RY*( 2) C 2 1.47 1.55 0.043 9. BD ( 1) C 3 - H 13 / 69. RY*( 4) C 2 0.65 3.03 0.040 9. BD ( 1) C 3 - H 13 /110. RY*( 1) C 4 1.29 1.84 0.044 9. BD ( 1) C 3 - H 13 /114. RY*( 5) C 4 0.52 2.42 0.032 9. BD ( 1) C 3 - H 13 /333. BD*( 1) C 1 - C 2 4.42 1.08 0.062 9. BD ( 1) C 3 - H 13 /337. BD*( 1) C 2 - C 3 0.75 1.08 0.025 9. BD ( 1) C 3 - H 13 /338. BD*( 1) C 2 - N 14 1.17 0.79 0.028 9. BD ( 1) C 3 - H 13 /339. BD*( 1) C 3 - C 4 0.91 1.09 0.028 9. BD ( 1) C 3 - H 13 /342. BD*( 1) C 4 - C 5 3.67 1.08 0.056 9. BD ( 1) C 3 - H 13 /343. BD*( 1) C 4 - H 12 0.53 0.96 0.020 10. BD ( 1) C 4 - C 5 / 88. RY*( 1) C 3 0.87 1.99 0.037 10. BD ( 1) C 4 - C 5 / 89. RY*( 2) C 3 2.29 1.76 0.057 10. BD ( 1) C 4 - C 5 /154. RY*( 1) C 6 1.00 2.04 0.041 10. BD ( 1) C 4 - C 5 /157. RY*( 4) C 6 0.62 2.75 0.037 10. BD ( 1) C 4 - C 5 /181. RY*( 1) C 8 0.55 1.96 0.029 10. BD ( 1) C 4 - C 5 /339. BD*( 1) C 3 - C 4 2.61 1.28 0.052 10. BD ( 1) C 4 - C 5 /341. BD*( 1) C 3 - H 13 2.38 1.14 0.047 10. BD ( 1) C 4 - C 5 /343. BD*( 1) C 4 - H 12 1.14 1.15 0.032 10. BD ( 1) C 4 - C 5 /344. BD*( 1) C 5 - C 6 4.02 1.27 0.064 10. BD ( 1) C 4 - C 5 /346. BD*( 1) C 5 - C 8 1.26 1.12 0.034 10. BD ( 1) C 4 - C 5 /347. BD*( 1) C 6 - H 7 2.20 1.15 0.045 10. BD ( 1) C 4 - C 5 /349. BD*( 1) C 8 - O 11 1.71 1.33 0.043 11. BD ( 1) C 4 - H 12 / 88. RY*( 1) C 3 1.47 1.80 0.046 11. BD ( 1) C 4 - H 12 /132. RY*( 1) C 5 0.93 1.86 0.037 11. BD ( 1) C 4 - H 12 /133. RY*( 2) C 5 0.64 1.84 0.031 11. BD ( 1) C 4 - H 12 /136. RY*( 5) C 5 0.80 3.21 0.046 11. BD ( 1) C 4 - H 12 /337. BD*( 1) C 2 - C 3 3.66 1.08 0.056 11. BD ( 1) C 4 - H 12 /339. BD*( 1) C 3 - C 4 0.75 1.09 0.026 11. BD ( 1) C 4 - H 12 /342. BD*( 1) C 4 - C 5 0.74 1.08 0.025 11. BD ( 1) C 4 - H 12 /344. BD*( 1) C 5 - C 6 4.31 1.08 0.061 12. BD ( 1) C 5 - C 6 / 44. RY*( 1) C 1 0.80 1.99 0.036 12. BD ( 1) C 5 - C 6 / 45. RY*( 2) C 1 2.28 1.76 0.057 12. BD ( 1) C 5 - C 6 /110. RY*( 1) C 4 1.09 2.02 0.042 12. BD ( 1) C 5 - C 6 /111. RY*( 2) C 4 0.52 1.88 0.028 12. BD ( 1) C 5 - C 6 /113. RY*( 4) C 4 0.53 2.77 0.034 12. BD ( 1) C 5 - C 6 /181. RY*( 1) C 8 1.76 1.96 0.053 12. BD ( 1) C 5 - C 6 /335. BD*( 1) C 1 - C 6 2.55 1.28 0.051 12. BD ( 1) C 5 - C 6 /336. BD*( 1) C 1 - H 17 2.43 1.14 0.047 12. BD ( 1) C 5 - C 6 /342. BD*( 1) C 4 - C 5 4.02 1.26 0.064 12. BD ( 1) C 5 - C 6 /343. BD*( 1) C 4 - H 12 2.41 1.14 0.047 12. BD ( 1) C 5 - C 6 /346. BD*( 1) C 5 - C 8 1.37 1.12 0.035 12. BD ( 1) C 5 - C 6 /347. BD*( 1) C 6 - H 7 1.11 1.15 0.032 12. BD ( 1) C 5 - C 6 /348. BD*( 1) C 8 - O 9 1.76 1.04 0.039 13. BD ( 2) C 5 - C 6 / 46. RY*( 3) C 1 0.56 0.76 0.020 13. BD ( 2) C 5 - C 6 /112. RY*( 3) C 4 1.52 0.75 0.033 13. BD ( 2) C 5 - C 6 /185. RY*( 5) C 8 0.65 2.01 0.036 13. BD ( 2) C 5 - C 6 /334. BD*( 2) C 1 - C 2 21.28 0.27 0.069 13. BD ( 2) C 5 - C 6 /340. BD*( 2) C 3 - C 4 19.64 0.28 0.068 13. BD ( 2) C 5 - C 6 /350. BD*( 2) C 8 - O 11 19.64 0.26 0.067 14. BD ( 1) C 5 - C 8 /110. RY*( 1) C 4 1.50 1.99 0.049 14. BD ( 1) C 5 - C 8 /154. RY*( 1) C 6 1.60 2.00 0.051 14. BD ( 1) C 5 - C 8 /230. RY*( 1) O 11 1.24 1.79 0.042 14. BD ( 1) C 5 - C 8 /335. BD*( 1) C 1 - C 6 2.47 1.24 0.050 14. BD ( 1) C 5 - C 8 /339. BD*( 1) C 3 - C 4 2.07 1.24 0.045 14. BD ( 1) C 5 - C 8 /342. BD*( 1) C 4 - C 5 1.91 1.23 0.043 14. BD ( 1) C 5 - C 8 /344. BD*( 1) C 5 - C 6 1.43 1.23 0.037 14. BD ( 1) C 5 - C 8 /349. BD*( 1) C 8 - O 11 1.70 1.29 0.042 14. BD ( 1) C 5 - C 8 /351. BD*( 1) O 9 - H 10 1.88 1.06 0.040 15. BD ( 1) C 6 - H 7 / 44. RY*( 1) C 1 1.46 1.80 0.046 15. BD ( 1) C 6 - H 7 / 48. RY*( 5) C 1 0.50 2.86 0.034 15. BD ( 1) C 6 - H 7 /132. RY*( 1) C 5 1.40 1.85 0.046 15. BD ( 1) C 6 - H 7 /333. BD*( 1) C 1 - C 2 3.65 1.07 0.056 15. BD ( 1) C 6 - H 7 /335. BD*( 1) C 1 - C 6 0.75 1.09 0.026 15. BD ( 1) C 6 - H 7 /336. BD*( 1) C 1 - H 17 0.50 0.95 0.020 15. BD ( 1) C 6 - H 7 /342. BD*( 1) C 4 - C 5 4.41 1.07 0.061 15. BD ( 1) C 6 - H 7 /344. BD*( 1) C 5 - C 6 0.76 1.07 0.025 16. BD ( 1) C 8 - O 9 /133. RY*( 2) C 5 0.99 2.25 0.042 16. BD ( 1) C 8 - O 9 /344. BD*( 1) C 5 - C 6 1.56 1.49 0.043 16. BD ( 1) C 8 - O 9 /349. BD*( 1) C 8 - O 11 0.53 1.55 0.026 17. BD ( 1) C 8 - O 11 /133. RY*( 2) C 5 1.30 2.40 0.050 17. BD ( 1) C 8 - O 11 /181. RY*( 1) C 8 1.52 2.34 0.053 17. BD ( 1) C 8 - O 11 /342. BD*( 1) C 4 - C 5 1.10 1.64 0.038 17. BD ( 1) C 8 - O 11 /346. BD*( 1) C 5 - C 8 2.09 1.50 0.051 18. BD ( 2) C 8 - O 11 /204. RY*( 2) O 9 0.59 1.21 0.024 18. BD ( 2) C 8 - O 11 /345. BD*( 2) C 5 - C 6 3.24 0.41 0.036 18. BD ( 2) C 8 - O 11 /350. BD*( 2) C 8 - O 11 0.72 0.39 0.016 19. BD ( 1) O 9 - H 10 /181. RY*( 1) C 8 0.86 2.00 0.037 19. BD ( 1) O 9 - H 10 /187. RY*( 7) C 8 0.60 2.11 0.032 19. BD ( 1) O 9 - H 10 /346. BD*( 1) C 5 - C 8 3.97 1.16 0.061 19. BD ( 1) O 9 - H 10 /349. BD*( 1) C 8 - O 11 1.08 1.37 0.034 20. BD ( 1) N 14 - O 15 / 66. RY*( 1) C 2 1.77 2.58 0.060 20. BD ( 1) N 14 - O 15 /262. RY*( 1) N 14 0.88 2.25 0.040 20. BD ( 1) N 14 - O 15 /337. BD*( 1) C 2 - C 3 0.63 1.64 0.029 20. BD ( 1) N 14 - O 15 /338. BD*( 1) C 2 - N 14 0.71 1.35 0.028 21. BD ( 2) N 14 - O 15 / 43. LP ( 3) O 16 12.46 0.17 0.078 21. BD ( 2) N 14 - O 15 / 71. RY*( 6) C 2 0.56 1.52 0.026 21. BD ( 2) N 14 - O 15 /307. RY*( 2) O 16 1.25 1.31 0.036 21. BD ( 2) N 14 - O 15 /334. BD*( 2) C 1 - C 2 3.15 0.46 0.038 21. BD ( 2) N 14 - O 15 /353. BD*( 2) N 14 - O 15 7.37 0.32 0.052 22. BD ( 1) N 14 - O 16 / 66. RY*( 1) C 2 1.72 2.58 0.059 22. BD ( 1) N 14 - O 16 /262. RY*( 1) N 14 0.88 2.25 0.040 22. BD ( 1) N 14 - O 16 /333. BD*( 1) C 1 - C 2 0.63 1.64 0.029 22. BD ( 1) N 14 - O 16 /338. BD*( 1) C 2 - N 14 0.71 1.35 0.028 23. CR ( 1) C 1 / 66. RY*( 1) C 2 1.91 11.53 0.133 23. CR ( 1) C 1 /155. RY*( 2) C 6 1.40 11.12 0.111 23. CR ( 1) C 1 /337. BD*( 1) C 2 - C 3 1.01 10.60 0.093 23. CR ( 1) C 1 /338. BD*( 1) C 2 - N 14 0.56 10.31 0.070 23. CR ( 1) C 1 /344. BD*( 1) C 5 - C 6 0.76 10.60 0.080 24. CR ( 1) C 2 / 45. RY*( 2) C 1 1.45 11.15 0.113 24. CR ( 1) C 2 / 89. RY*( 2) C 3 1.43 11.15 0.113 24. CR ( 1) C 2 /263. RY*( 2) N 14 0.67 11.37 0.078 24. CR ( 1) C 2 /333. BD*( 1) C 1 - C 2 0.70 10.65 0.077 24. CR ( 1) C 2 /335. BD*( 1) C 1 - C 6 0.56 10.67 0.069 24. CR ( 1) C 2 /337. BD*( 1) C 2 - C 3 0.71 10.65 0.078 24. CR ( 1) C 2 /338. BD*( 1) C 2 - N 14 1.07 10.37 0.097 24. CR ( 1) C 2 /339. BD*( 1) C 3 - C 4 0.57 10.66 0.070 25. CR ( 1) C 3 / 66. RY*( 1) C 2 2.05 11.54 0.137 25. CR ( 1) C 3 /111. RY*( 2) C 4 1.44 11.22 0.113 25. CR ( 1) C 3 /333. BD*( 1) C 1 - C 2 1.01 10.60 0.093 25. CR ( 1) C 3 /338. BD*( 1) C 2 - N 14 0.56 10.31 0.070 25. CR ( 1) C 3 /342. BD*( 1) C 4 - C 5 0.77 10.60 0.081 26. CR ( 1) C 4 / 88. RY*( 1) C 3 0.52 11.32 0.069 26. CR ( 1) C 4 / 89. RY*( 2) C 3 1.25 11.10 0.105 26. CR ( 1) C 4 /133. RY*( 2) C 5 2.14 11.36 0.139 26. CR ( 1) C 4 /337. BD*( 1) C 2 - C 3 0.72 10.60 0.078 26. CR ( 1) C 4 /344. BD*( 1) C 5 - C 6 0.82 10.60 0.084 26. CR ( 1) C 4 /346. BD*( 1) C 5 - C 8 0.67 10.45 0.076 27. CR ( 1) C 5 /111. RY*( 2) C 4 1.36 11.23 0.110 27. CR ( 1) C 5 /155. RY*( 2) C 6 1.36 11.13 0.110 27. CR ( 1) C 5 /182. RY*( 2) C 8 0.89 11.71 0.091 27. CR ( 1) C 5 /187. RY*( 7) C 8 0.64 11.41 0.076 27. CR ( 1) C 5 /335. BD*( 1) C 1 - C 6 0.63 10.63 0.073 27. CR ( 1) C 5 /339. BD*( 1) C 3 - C 4 0.62 10.62 0.073 27. CR ( 1) C 5 /344. BD*( 1) C 5 - C 6 0.51 10.61 0.066 27. CR ( 1) C 5 /349. BD*( 1) C 8 - O 11 0.55 10.67 0.068 28. CR ( 1) C 6 / 44. RY*( 1) C 1 0.55 11.32 0.070 28. CR ( 1) C 6 / 45. RY*( 2) C 1 1.21 11.09 0.104 28. CR ( 1) C 6 /132. RY*( 1) C 5 1.16 11.37 0.103 28. CR ( 1) C 6 /133. RY*( 2) C 5 0.78 11.35 0.084 28. CR ( 1) C 6 /333. BD*( 1) C 1 - C 2 0.72 10.59 0.078 28. CR ( 1) C 6 /342. BD*( 1) C 4 - C 5 0.87 10.60 0.086 28. CR ( 1) C 6 /346. BD*( 1) C 5 - C 8 0.55 10.45 0.069 29. CR ( 1) C 8 /132. RY*( 1) C 5 0.89 11.52 0.091 29. CR ( 1) C 8 /342. BD*( 1) C 4 - C 5 0.64 10.74 0.074 29. CR ( 1) C 8 /348. BD*( 1) C 8 - O 9 0.51 10.53 0.067 30. CR ( 1) O 9 /181. RY*( 1) C 8 1.10 20.21 0.134 30. CR ( 1) O 9 /182. RY*( 2) C 8 1.37 20.61 0.150 30. CR ( 1) O 9 /183. RY*( 3) C 8 0.61 21.04 0.101 30. CR ( 1) O 9 /225. RY*( 1) H 10 0.54 20.56 0.094 31. CR ( 1) O 11 /181. RY*( 1) C 8 6.13 20.09 0.315 31. CR ( 1) O 11 /346. BD*( 1) C 5 - C 8 0.85 19.25 0.116 32. CR ( 1) N 14 / 67. RY*( 2) C 2 1.25 15.42 0.124 33. CR ( 1) O 15 /262. RY*( 1) N 14 2.84 20.10 0.214 33. CR ( 1) O 15 /263. RY*( 2) N 14 0.71 20.21 0.107 33. CR ( 1) O 15 /265. RY*( 4) N 14 0.52 20.73 0.093 33. CR ( 1) O 15 /338. BD*( 1) C 2 - N 14 0.97 19.20 0.125 33. CR ( 1) O 15 /354. BD*( 1) N 14 - O 16 0.75 19.36 0.109 34. CR ( 1) O 16 /262. RY*( 1) N 14 2.83 20.10 0.214 34. CR ( 1) O 16 /263. RY*( 2) N 14 0.71 20.21 0.107 34. CR ( 1) O 16 /265. RY*( 4) N 14 0.53 20.73 0.093 34. CR ( 1) O 16 /338. BD*( 1) C 2 - N 14 0.97 19.20 0.125 34. CR ( 1) O 16 /352. BD*( 1) N 14 - O 15 0.75 19.36 0.109 35. LP ( 1) O 9 /181. RY*( 1) C 8 2.84 1.88 0.065 35. LP ( 1) O 9 /182. RY*( 2) C 8 0.74 2.28 0.037 35. LP ( 1) O 9 /183. RY*( 3) C 8 1.18 2.72 0.051 35. LP ( 1) O 9 /227. RY*( 3) H 10 0.71 2.10 0.035 35. LP ( 1) O 9 /349. BD*( 1) C 8 - O 11 6.96 1.25 0.083 36. LP ( 2) O 9 /184. RY*( 4) C 8 1.03 2.91 0.051 36. LP ( 2) O 9 /192. RY*( 12) C 8 0.53 1.21 0.024 36. LP ( 2) O 9 /226. RY*( 2) H 10 0.89 2.23 0.042 36. LP ( 2) O 9 /350. BD*( 2) C 8 - O 11 45.60 0.34 0.113 37. LP ( 1) O 11 /181. RY*( 1) C 8 15.90 1.95 0.157 37. LP ( 1) O 11 /182. RY*( 2) C 8 0.78 2.35 0.038 37. LP ( 1) O 11 /193. RY*( 13) C 8 0.81 2.48 0.040 37. LP ( 1) O 11 /232. RY*( 3) O 11 0.55 2.03 0.030 37. LP ( 1) O 11 /346. BD*( 1) C 5 - C 8 2.42 1.11 0.047 37. LP ( 1) O 11 /348. BD*( 1) C 8 - O 9 1.27 1.04 0.033 38. LP ( 2) O 11 /182. RY*( 2) C 8 1.66 1.92 0.052 38. LP ( 2) O 11 /183. RY*( 3) C 8 1.06 2.35 0.046 38. LP ( 2) O 11 /206. RY*( 4) O 9 0.53 1.42 0.025 38. LP ( 2) O 11 /346. BD*( 1) C 5 - C 8 18.40 0.68 0.102 38. LP ( 2) O 11 /348. BD*( 1) C 8 - O 9 35.72 0.60 0.133 39. LP ( 1) O 15 /262. RY*( 1) N 14 6.40 1.96 0.100 39. LP ( 1) O 15 /263. RY*( 2) N 14 0.75 2.07 0.035 39. LP ( 1) O 15 /265. RY*( 4) N 14 1.74 2.59 0.060 39. LP ( 1) O 15 /266. RY*( 5) N 14 0.69 3.21 0.042 39. LP ( 1) O 15 /338. BD*( 1) C 2 - N 14 4.25 1.06 0.061 39. LP ( 1) O 15 /354. BD*( 1) N 14 - O 16 2.40 1.22 0.049 40. LP ( 2) O 15 /262. RY*( 1) N 14 0.66 1.45 0.028 40. LP ( 2) O 15 /263. RY*( 2) N 14 1.77 1.56 0.048 40. LP ( 2) O 15 /265. RY*( 4) N 14 0.78 2.08 0.037 40. LP ( 2) O 15 /266. RY*( 5) N 14 0.54 2.71 0.035 40. LP ( 2) O 15 /335. BD*( 1) C 1 - C 6 0.52 0.86 0.019 40. LP ( 2) O 15 /337. BD*( 1) C 2 - C 3 0.70 0.84 0.022 40. LP ( 2) O 15 /338. BD*( 1) C 2 - N 14 12.78 0.56 0.075 40. LP ( 2) O 15 /354. BD*( 1) N 14 - O 16 20.80 0.72 0.110 41. LP ( 1) O 16 /262. RY*( 1) N 14 6.39 1.96 0.100 41. LP ( 1) O 16 /263. RY*( 2) N 14 0.74 2.07 0.035 41. LP ( 1) O 16 /265. RY*( 4) N 14 1.71 2.59 0.060 41. LP ( 1) O 16 /266. RY*( 5) N 14 0.72 3.21 0.043 41. LP ( 1) O 16 /338. BD*( 1) C 2 - N 14 4.25 1.07 0.061 41. LP ( 1) O 16 /352. BD*( 1) N 14 - O 15 2.40 1.22 0.049 42. LP ( 2) O 16 /262. RY*( 1) N 14 0.66 1.45 0.028 42. LP ( 2) O 16 /263. RY*( 2) N 14 1.76 1.56 0.048 42. LP ( 2) O 16 /265. RY*( 4) N 14 0.79 2.08 0.037 42. LP ( 2) O 16 /266. RY*( 5) N 14 0.53 2.71 0.035 42. LP ( 2) O 16 /333. BD*( 1) C 1 - C 2 0.69 0.84 0.022 42. LP ( 2) O 16 /338. BD*( 1) C 2 - N 14 12.76 0.56 0.075 42. LP ( 2) O 16 /339. BD*( 1) C 3 - C 4 0.53 0.85 0.019 42. LP ( 2) O 16 /352. BD*( 1) N 14 - O 15 20.77 0.72 0.110 43. LP ( 3) O 16 /264. RY*( 3) N 14 2.62 2.11 0.078 43. LP ( 3) O 16 /274. RY*( 13) N 14 0.74 1.24 0.032 43. LP ( 3) O 16 /307. RY*( 2) O 16 0.76 1.14 0.031 43. LP ( 3) O 16 /320. RY*( 15) O 16 0.50 2.18 0.035 43. LP ( 3) O 16 /353. BD*( 2) N 14 - O 15 169.23 0.14 0.141 334. BD*( 2) C 1 - C 2 / 46. RY*( 3) C 1 2.69 0.48 0.075 338. BD*( 1) C 2 - N 14 / 68. RY*( 3) C 2 1.17 1.05 0.135 338. BD*( 1) C 2 - N 14 /269. RY*( 8) N 14 1.24 1.38 0.159 338. BD*( 1) C 2 - N 14 /335. BD*( 1) C 1 - C 6 1.12 0.30 0.066 338. BD*( 1) C 2 - N 14 /336. BD*( 1) C 1 - H 17 1.54 0.17 0.058 338. BD*( 1) C 2 - N 14 /339. BD*( 1) C 3 - C 4 1.15 0.30 0.067 338. BD*( 1) C 2 - N 14 /341. BD*( 1) C 3 - H 13 1.56 0.16 0.058 340. BD*( 2) C 3 - C 4 / 90. RY*( 3) C 3 1.53 0.42 0.061 340. BD*( 2) C 3 - C 4 /112. RY*( 3) C 4 1.52 0.46 0.063 345. BD*( 2) C 5 - C 6 /112. RY*( 3) C 4 0.53 0.46 0.033 345. BD*( 2) C 5 - C 6 /137. RY*( 6) C 5 1.03 0.83 0.062 345. BD*( 2) C 5 - C 6 /156. RY*( 3) C 6 2.41 0.60 0.081 350. BD*( 2) C 8 - O 11 /184. RY*( 4) C 8 0.91 2.57 0.125 350. BD*( 2) C 8 - O 11 /192. RY*( 12) C 8 1.07 0.87 0.079 350. BD*( 2) C 8 - O 11 /345. BD*( 2) C 5 - C 6 113.22 0.02 0.074 353. BD*( 2) N 14 - O 15 /264. RY*( 3) N 14 2.57 1.97 0.114 353. BD*( 2) N 14 - O 15 /274. RY*( 13) N 14 0.89 1.10 0.050 353. BD*( 2) N 14 - O 15 /285. RY*( 2) O 15 2.66 1.00 0.083 353. BD*( 2) N 14 - O 15 /298. RY*( 15) O 15 0.62 2.04 0.057 353. BD*( 2) N 14 - O 15 /307. RY*( 2) O 16 1.19 1.00 0.055 353. BD*( 2) N 14 - O 15 /334. BD*( 2) C 1 - C 2 16.67 0.14 0.062 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H5NO4) 1. BD ( 1) C 1 - C 2 1.97522 -0.75418 337(g),335(g),347(v),354(v) 341(v),155(v),262(v),336(g) 88(v),154(v),91(v) 2. BD ( 2) C 1 - C 2 1.63259 -0.30266 43(r),353(v),340(v),345(v) 90(v),267(v) 3. BD ( 1) C 1 - C 6 1.97465 -0.74233 338(v),333(g),344(g),346(v) 133(v),66(v),336(g),67(v) 347(g) 4. BD ( 1) C 1 - H 17 1.97517 -0.55313 337(v),344(v),67(v),154(v) 338(v),335(g),333(g),69(v) 158(v) 5. BD ( 1) C 2 - C 3 1.97524 -0.75517 333(g),339(g),343(v),352(v) 336(v),111(v),262(v),341(g) 44(v),110(v),47(v) 6. BD ( 1) C 2 - N 14 1.98799 -0.82708 284(v),306(v),339(v),335(v) 88(v),44(v),337(g),333(g) 7. BD ( 1) C 3 - C 4 1.97449 -0.74256 338(v),346(v),337(g),342(g) 132(v),66(v),67(v),341(g) 343(g) 8. BD ( 2) C 3 - C 4 1.62900 -0.29150 334(v),345(v),43(r),73(v) 138(v) 9. BD ( 1) C 3 - H 13 1.97508 -0.55382 333(v),342(v),67(v),110(v) 338(v),339(g),337(g),69(v) 343(v),114(v) 10. BD ( 1) C 4 - C 5 1.97539 -0.74006 344(g),339(g),341(v),89(v) 347(v),349(v),346(g),343(g) 154(v),88(v),157(v),181(v) 11. BD ( 1) C 4 - H 12 1.97778 -0.55194 344(v),337(v),88(v),132(v) 136(v),339(g),342(g),133(v) 12. BD ( 1) C 5 - C 6 1.97341 -0.73539 342(g),335(g),336(v),343(v) 45(v),348(v),181(v),346(g) 347(g),110(v),44(v),113(v) 111(v) 13. BD ( 2) C 5 - C 6 1.61379 -0.29024 334(v),350(v),340(v),112(v) 185(v),46(v) 14. BD ( 1) C 5 - C 8 1.97470 -0.70011 335(v),339(v),342(g),351(v) 349(g),154(v),110(v),344(g) 230(v) 15. BD ( 1) C 6 - H 7 1.97740 -0.54716 342(v),333(v),44(v),132(v) 344(g),335(g),48(v) 16. BD ( 1) C 8 - O 9 1.99517 -0.96197 344(v),133(v),349(g) 17. BD ( 1) C 8 - O 11 1.99528 -1.11869 346(g),181(g),133(v),342(v) 18. BD ( 2) C 8 - O 11 1.98225 -0.41580 345(v),350(g),204(v) 19. BD ( 1) O 9 - H 10 1.98690 -0.78171 346(v),349(v),181(v),187(v) 20. BD ( 1) N 14 - O 15 1.99572 -1.11395 66(v),262(g),338(g),337(v) 21. BD ( 2) N 14 - O 15 1.98562 -0.47688 43(v),353(g),334(v),307(v) 71(v) 22. BD ( 1) N 14 - O 16 1.99572 -1.11351 66(v),262(g),338(g),333(v) 23. CR ( 1) C 1 1.99903 -10.07177 66(v),155(v),337(v),344(v) 338(v) 24. CR ( 1) C 2 1.99876 -10.12592 45(v),89(v),338(g),337(g) 333(g),263(v),339(v),335(v) 25. CR ( 1) C 3 1.99903 -10.07237 66(v),111(v),333(v),342(v) 338(v) 26. CR ( 1) C 4 1.99909 -10.07258 133(v),89(v),344(v),337(v) 346(v),88(v) 27. CR ( 1) C 5 1.99889 -10.08720 155(v),111(v),182(v),187(v) 335(v),339(v),349(v),344(g) 28. CR ( 1) C 6 1.99908 -10.07012 45(v),132(v),342(v),133(v) 333(v),346(v),44(v) 29. CR ( 1) C 8 1.99932 -10.21851 132(v),342(v),348(g) 30. CR ( 1) O 9 1.99975 -18.98752 182(v),181(v),183(v),225(v) 31. CR ( 1) O 11 1.99974 -18.87214 181(v),346(v) 32. CR ( 1) N 14 1.99945 -14.42428 67(v) 33. CR ( 1) O 15 1.99979 -18.96342 262(v),338(v),354(v),263(v) 265(v) 34. CR ( 1) O 16 1.99979 -18.96346 262(v),338(v),352(v),263(v) 265(v) 35. LP ( 1) O 9 1.97842 -0.65992 349(v),181(v),183(v),182(v) 227(v) 36. LP ( 2) O 9 1.82702 -0.36862 350(v),184(v),226(v),192(v) 37. LP ( 1) O 11 1.98006 -0.72918 181(v),346(v),348(v),193(v) 182(v),232(g) 38. LP ( 2) O 11 1.85130 -0.29676 348(v),346(v),182(v),183(v) 206(r) 39. LP ( 1) O 15 1.98134 -0.82494 262(v),338(v),354(v),265(v) 263(v),266(v) 40. LP ( 2) O 15 1.89932 -0.31741 354(v),338(v),263(v),265(v) 337(r),262(v),266(v),335(r) 41. LP ( 1) O 16 1.98134 -0.82503 262(v),338(v),352(v),265(v) 263(v),266(v) 42. LP ( 2) O 16 1.89945 -0.31744 352(v),338(v),263(v),265(v) 333(r),262(v),266(v),339(r) 43. LP ( 3) O 16 1.44493 -0.30224 353(v),264(v),307(g),274(v) 320(g) 44. RY*( 1) C 1 0.00650 1.25143 45. RY*( 2) C 1 0.00320 1.02028 46. RY*( 3) C 1 0.00154 0.46850 47. RY*( 4) C 1 0.00082 1.85853 48. RY*( 5) C 1 0.00043 2.31772 49. RY*( 6) C 1 0.00039 2.31078 50. RY*( 7) C 1 0.00032 2.03646 51. RY*( 8) C 1 0.00018 1.73801 52. RY*( 9) C 1 0.00016 1.62270 53. RY*( 10) C 1 0.00010 2.98711 54. RY*( 11) C 1 0.00008 1.09091 55. RY*( 12) C 1 0.00007 2.39616 56. RY*( 13) C 1 0.00006 0.92724 57. RY*( 14) C 1 0.00003 1.81844 58. RY*( 15) C 1 0.00002 1.57967 59. RY*( 16) C 1 0.00001 3.00579 60. RY*( 17) C 1 0.00001 3.55044 61. RY*( 18) C 1 0.00000 17.93818 62. RY*( 19) C 1 0.00000 2.66998 63. RY*( 20) C 1 0.00001 3.22572 64. RY*( 21) C 1 0.00000 3.18836 65. RY*( 22) C 1 0.00000 3.42291 66. RY*( 1) C 2 0.00726 1.46281 67. RY*( 2) C 2 0.00676 0.99191 68. RY*( 3) C 2 0.00086 1.29426 69. RY*( 4) C 2 0.00078 2.47779 70. RY*( 5) C 2 0.00069 2.40918 71. RY*( 6) C 2 0.00066 1.04637 72. RY*( 7) C 2 0.00058 2.39980 73. RY*( 8) C 2 0.00046 0.96434 74. RY*( 9) C 2 0.00041 1.62857 75. RY*( 10) C 2 0.00016 3.21702 76. RY*( 11) C 2 0.00013 1.76164 77. RY*( 12) C 2 0.00011 1.97437 78. RY*( 13) C 2 0.00009 2.48296 79. RY*( 14) C 2 0.00007 2.92870 80. RY*( 15) C 2 0.00005 2.47619 81. RY*( 16) C 2 0.00002 2.68784 82. RY*( 17) C 2 0.00001 1.89150 83. RY*( 18) C 2 0.00000 2.83450 84. RY*( 19) C 2 0.00001 19.03488 85. RY*( 20) C 2 0.00000 0.61601 86. RY*( 21) C 2 0.00000 2.62620 87. RY*( 22) C 2 0.00001 3.11384 88. RY*( 1) C 3 0.00658 1.24877 89. RY*( 2) C 3 0.00324 1.02349 90. RY*( 3) C 3 0.00146 0.41688 91. RY*( 4) C 3 0.00085 1.83050 92. RY*( 5) C 3 0.00042 2.17316 93. RY*( 6) C 3 0.00037 2.51762 94. RY*( 7) C 3 0.00033 2.21714 95. RY*( 8) C 3 0.00018 1.69955 96. RY*( 9) C 3 0.00016 1.76000 97. RY*( 10) C 3 0.00010 2.08956 98. RY*( 11) C 3 0.00008 0.98067 99. RY*( 12) C 3 0.00008 2.83406 100. RY*( 13) C 3 0.00007 1.04540 101. RY*( 14) C 3 0.00004 2.34431 102. RY*( 15) C 3 0.00002 2.94787 103. RY*( 16) C 3 0.00002 3.58310 104. RY*( 17) C 3 0.00001 2.03730 105. RY*( 18) C 3 0.00001 1.52283 106. RY*( 19) C 3 0.00000 18.86798 107. RY*( 20) C 3 0.00000 3.05136 108. RY*( 21) C 3 0.00000 2.69319 109. RY*( 22) C 3 0.00000 3.49737 110. RY*( 1) C 4 0.00636 1.28772 111. RY*( 2) C 4 0.00238 1.14624 112. RY*( 3) C 4 0.00092 0.45564 113. RY*( 4) C 4 0.00078 2.03813 114. RY*( 5) C 4 0.00052 1.86528 115. RY*( 6) C 4 0.00038 1.77429 116. RY*( 7) C 4 0.00038 2.55872 117. RY*( 8) C 4 0.00018 2.30226 118. RY*( 9) C 4 0.00015 1.42794 119. RY*( 10) C 4 0.00015 1.07313 120. RY*( 11) C 4 0.00014 1.89243 121. RY*( 12) C 4 0.00006 2.66004 122. RY*( 13) C 4 0.00004 1.89000 123. RY*( 14) C 4 0.00004 1.21894 124. RY*( 15) C 4 0.00001 2.75702 125. RY*( 16) C 4 0.00002 2.95338 126. RY*( 17) C 4 0.00001 2.25342 127. RY*( 18) C 4 0.00002 0.97248 128. RY*( 19) C 4 0.00001 20.55753 129. RY*( 20) C 4 0.00000 2.76356 130. RY*( 21) C 4 0.00000 3.19397 131. RY*( 22) C 4 0.00000 3.40967 132. RY*( 1) C 5 0.00706 1.30446 133. RY*( 2) C 5 0.00589 1.28354 134. RY*( 3) C 5 0.00107 2.32319 135. RY*( 4) C 5 0.00088 1.17665 136. RY*( 5) C 5 0.00071 2.66039 137. RY*( 6) C 5 0.00064 0.81833 138. RY*( 7) C 5 0.00050 2.04963 139. RY*( 8) C 5 0.00040 1.44765 140. RY*( 9) C 5 0.00024 2.06222 141. RY*( 10) C 5 0.00016 2.10293 142. RY*( 11) C 5 0.00016 3.38602 143. RY*( 12) C 5 0.00010 3.04849 144. RY*( 13) C 5 0.00005 2.31799 145. RY*( 14) C 5 0.00005 2.77215 146. RY*( 15) C 5 0.00005 2.02055 147. RY*( 16) C 5 0.00002 1.37647 148. RY*( 17) C 5 0.00003 2.64766 149. RY*( 18) C 5 0.00000 2.24480 150. RY*( 19) C 5 0.00000 2.37406 151. RY*( 20) C 5 0.00000 20.13497 152. RY*( 21) C 5 0.00000 0.76717 153. RY*( 22) C 5 0.00000 3.34633 154. RY*( 1) C 6 0.00661 1.30307 155. RY*( 2) C 6 0.00248 1.04505 156. RY*( 3) C 6 0.00099 0.59693 157. RY*( 4) C 6 0.00088 2.00752 158. RY*( 5) C 6 0.00047 2.70172 159. RY*( 6) C 6 0.00037 2.27099 160. RY*( 7) C 6 0.00029 1.54863 161. RY*( 8) C 6 0.00017 1.23860 162. RY*( 9) C 6 0.00014 1.32721 163. RY*( 10) C 6 0.00015 2.48330 164. RY*( 11) C 6 0.00013 1.72798 165. RY*( 12) C 6 0.00007 2.58884 166. RY*( 13) C 6 0.00005 1.65893 167. RY*( 14) C 6 0.00004 0.96872 168. RY*( 15) C 6 0.00002 1.30145 169. RY*( 16) C 6 0.00001 2.68558 170. RY*( 17) C 6 0.00002 4.31335 171. RY*( 18) C 6 0.00000 2.61544 172. RY*( 19) C 6 0.00001 17.85123 173. RY*( 20) C 6 0.00000 3.16088 174. RY*( 21) C 6 0.00001 3.68451 175. RY*( 22) C 6 0.00000 3.46268 176. RY*( 1) H 7 0.00068 1.29314 177. RY*( 2) H 7 0.00019 1.90780 178. RY*( 3) H 7 0.00018 2.07734 179. RY*( 4) H 7 0.00006 2.60750 180. RY*( 5) H 7 0.00003 2.51596 181. RY*( 1) C 8 0.01796 1.22228 182. RY*( 2) C 8 0.00639 1.62453 183. RY*( 3) C 8 0.00233 2.05669 184. RY*( 4) C 8 0.00216 2.54417 185. RY*( 5) C 8 0.00104 1.72312 186. RY*( 6) C 8 0.00081 2.59660 187. RY*( 7) C 8 0.00072 1.32415 188. RY*( 8) C 8 0.00025 2.96786 189. RY*( 9) C 8 0.00013 3.26674 190. RY*( 10) C 8 0.00005 2.16820 191. RY*( 11) C 8 0.00004 14.57816 192. RY*( 12) C 8 0.00003 0.84041 193. RY*( 13) C 8 0.00000 1.75087 194. RY*( 14) C 8 0.00001 4.61776 195. RY*( 15) C 8 0.00001 1.75956 196. RY*( 16) C 8 0.00000 2.65529 197. RY*( 17) C 8 0.00000 5.58455 198. RY*( 18) C 8 0.00001 2.89076 199. RY*( 19) C 8 0.00000 2.73111 200. RY*( 20) C 8 0.00000 3.05716 201. RY*( 21) C 8 0.00000 2.90546 202. RY*( 22) C 8 0.00000 0.32076 203. RY*( 1) O 9 0.00186 0.99972 204. RY*( 2) O 9 0.00085 0.79080 205. RY*( 3) O 9 0.00082 1.35862 206. RY*( 4) O 9 0.00023 1.12191 207. RY*( 5) O 9 0.00018 1.49093 208. RY*( 6) O 9 0.00011 1.90505 209. RY*( 7) O 9 0.00006 1.91670 210. RY*( 8) O 9 0.00002 1.02872 211. RY*( 9) O 9 0.00003 3.01523 212. RY*( 10) O 9 0.00001 1.67217 213. RY*( 11) O 9 0.00000 4.26156 214. RY*( 12) O 9 0.00000 4.84805 215. RY*( 13) O 9 0.00000 2.67779 216. RY*( 14) O 9 0.00000 6.59673 217. RY*( 15) O 9 0.00000 1.45690 218. RY*( 16) O 9 0.00000 6.49241 219. RY*( 17) O 9 0.00001 1.36321 220. RY*( 18) O 9 0.00000 6.39925 221. RY*( 19) O 9 0.00000 5.17922 222. RY*( 20) O 9 0.00000 5.41147 223. RY*( 21) O 9 0.00000 49.07237 224. RY*( 22) O 9 0.00000 6.72563 225. RY*( 1) H 10 0.00141 1.56858 226. RY*( 2) H 10 0.00060 1.86019 227. RY*( 3) H 10 0.00051 1.44120 228. RY*( 4) H 10 0.00026 2.12036 229. RY*( 5) H 10 0.00002 2.60642 230. RY*( 1) O 11 0.00341 1.09442 231. RY*( 2) O 11 0.00054 1.16826 232. RY*( 3) O 11 0.00033 1.29795 233. RY*( 4) O 11 0.00022 1.50755 234. RY*( 5) O 11 0.00018 1.92306 235. RY*( 6) O 11 0.00016 0.88510 236. RY*( 7) O 11 0.00015 2.24973 237. RY*( 8) O 11 0.00008 1.57807 238. RY*( 9) O 11 0.00004 2.22388 239. RY*( 10) O 11 0.00002 1.04356 240. RY*( 11) O 11 0.00000 1.12694 241. RY*( 12) O 11 0.00001 2.02470 242. RY*( 13) O 11 0.00000 49.50943 243. RY*( 14) O 11 0.00000 6.69239 244. RY*( 15) O 11 0.00000 1.53717 245. RY*( 16) O 11 0.00000 6.36576 246. RY*( 17) O 11 0.00000 5.01881 247. RY*( 18) O 11 0.00000 6.43921 248. RY*( 19) O 11 0.00000 3.93389 249. RY*( 20) O 11 0.00000 6.44704 250. RY*( 21) O 11 0.00000 4.95052 251. RY*( 22) O 11 0.00000 6.68497 252. RY*( 1) H 12 0.00057 1.31632 253. RY*( 2) H 12 0.00019 1.99602 254. RY*( 3) H 12 0.00020 1.90419 255. RY*( 4) H 12 0.00006 2.62613 256. RY*( 5) H 12 0.00004 2.56123 257. RY*( 1) H 13 0.00097 1.27922 258. RY*( 2) H 13 0.00017 1.97477 259. RY*( 3) H 13 0.00017 1.93016 260. RY*( 4) H 13 0.00004 2.63466 261. RY*( 5) H 13 0.00004 2.54859 262. RY*( 1) N 14 0.01706 1.13311 263. RY*( 2) N 14 0.00955 1.24661 264. RY*( 3) N 14 0.00680 1.80752 265. RY*( 4) N 14 0.00353 1.76476 266. RY*( 5) N 14 0.00319 2.38760 267. RY*( 6) N 14 0.00131 1.22033 268. RY*( 7) N 14 0.00048 1.78361 269. RY*( 8) N 14 0.00017 1.61854 270. RY*( 9) N 14 0.00015 4.83808 271. RY*( 10) N 14 0.00009 1.56589 272. RY*( 11) N 14 0.00003 2.13020 273. RY*( 12) N 14 0.00004 2.18687 274. RY*( 13) N 14 0.00003 0.93676 275. RY*( 14) N 14 0.00001 2.60581 276. RY*( 15) N 14 0.00000 0.61449 277. RY*( 16) N 14 0.00001 4.47474 278. RY*( 17) N 14 0.00000 3.71915 279. RY*( 18) N 14 0.00000 4.53445 280. RY*( 19) N 14 0.00000 34.42581 281. RY*( 20) N 14 0.00001 4.78235 282. RY*( 21) N 14 0.00000 3.84906 283. RY*( 22) N 14 0.00000 4.70835 284. RY*( 1) O 15 0.00318 0.81798 285. RY*( 2) O 15 0.00193 0.83805 286. RY*( 3) O 15 0.00068 1.02870 287. RY*( 4) O 15 0.00020 2.04552 288. RY*( 5) O 15 0.00015 1.36888 289. RY*( 6) O 15 0.00011 1.34751 290. RY*( 7) O 15 0.00009 1.53531 291. RY*( 8) O 15 0.00005 2.94100 292. RY*( 9) O 15 0.00002 0.90066 293. RY*( 10) O 15 0.00001 4.91650 294. RY*( 11) O 15 0.00001 1.69023 295. RY*( 12) O 15 0.00000 4.93506 296. RY*( 13) O 15 0.00001 1.14643 297. RY*( 14) O 15 0.00000 6.45213 298. RY*( 15) O 15 0.00000 1.87513 299. RY*( 16) O 15 0.00000 6.56813 300. RY*( 17) O 15 0.00000 5.15090 301. RY*( 18) O 15 0.00000 6.61309 302. RY*( 19) O 15 0.00001 1.63900 303. RY*( 20) O 15 0.00000 6.66018 304. RY*( 21) O 15 0.00000 49.35370 305. RY*( 22) O 15 0.00000 6.69724 306. RY*( 1) O 16 0.00318 0.81734 307. RY*( 2) O 16 0.00161 0.83750 308. RY*( 3) O 16 0.00068 1.02857 309. RY*( 4) O 16 0.00020 2.03746 310. RY*( 5) O 16 0.00015 1.37087 311. RY*( 6) O 16 0.00011 1.35287 312. RY*( 7) O 16 0.00009 1.53226 313. RY*( 8) O 16 0.00005 2.94677 314. RY*( 9) O 16 0.00002 0.90566 315. RY*( 10) O 16 0.00001 1.14419 316. RY*( 11) O 16 0.00001 4.93479 317. RY*( 12) O 16 0.00001 1.64882 318. RY*( 13) O 16 0.00000 5.15408 319. RY*( 14) O 16 0.00000 6.50947 320. RY*( 15) O 16 0.00000 1.87285 321. RY*( 16) O 16 0.00000 6.57231 322. RY*( 17) O 16 0.00000 49.39035 323. RY*( 18) O 16 0.00000 6.60820 324. RY*( 19) O 16 0.00001 1.60902 325. RY*( 20) O 16 0.00000 6.61216 326. RY*( 21) O 16 0.00000 4.93745 327. RY*( 22) O 16 0.00000 6.70248 328. RY*( 1) H 17 0.00097 1.28064 329. RY*( 2) H 17 0.00017 1.97268 330. RY*( 3) H 17 0.00017 1.93154 331. RY*( 4) H 17 0.00004 2.63150 332. RY*( 5) H 17 0.00004 2.55358 333. BD*( 1) C 1 - C 2 0.02270 0.52463 334. BD*( 2) C 1 - C 2 0.37046 -0.01536 345(v),340(v),353(v),46(g) 335. BD*( 1) C 1 - C 6 0.01423 0.54047 336. BD*( 1) C 1 - H 17 0.01386 0.40578 337. BD*( 1) C 2 - C 3 0.02257 0.52540 338. BD*( 1) C 2 - N 14 0.10751 0.24000 341(v),336(v),269(g),68(g) 339(v),335(v) 339. BD*( 1) C 3 - C 4 0.01493 0.53741 340. BD*( 2) C 3 - C 4 0.28075 -0.00680 345(v),334(v),90(g),112(g) 341. BD*( 1) C 3 - H 13 0.01379 0.40454 342. BD*( 1) C 4 - C 5 0.02244 0.52532 343. BD*( 1) C 4 - H 12 0.01313 0.40814 344. BD*( 1) C 5 - C 6 0.02117 0.52700 345. BD*( 2) C 5 - C 6 0.35138 -0.00778 340(v),334(v),350(v),156(g) 137(g),112(v) 346. BD*( 1) C 5 - C 8 0.06826 0.38042 347. BD*( 1) C 6 - H 7 0.01380 0.41086 348. BD*( 1) C 8 - O 9 0.09715 0.30785 349. BD*( 1) C 8 - O 11 0.01857 0.58571 350. BD*( 2) C 8 - O 11 0.23741 -0.02567 345(v),192(g),184(g) 351. BD*( 1) O 9 - H 10 0.00942 0.35838 352. BD*( 1) N 14 - O 15 0.05612 0.39988 353. BD*( 2) N 14 - O 15 0.61600 -0.15994 43(v),334(v),285(g),264(g) 307(v),274(g),298(g) 354. BD*( 1) N 14 - O 16 0.05625 0.39936 ------------------------------- Total Lewis 83.36346 ( 96.9343%) Valence non-Lewis 2.44189 ( 2.8394%) Rydberg non-Lewis 0.19466 ( 0.2263%) ------------------------------- Total unit 1 86.00000 (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)\C7H5N1O4\ESSELMAN\23-May- 2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C7H5O4N p-nitrobenzoic acid\\0,1\C\C,1,1.388903596\C,2,1.387898426,1,122.30300 54\C,3,1.387118281,2,118.6742637,1,0.,0\C,4,1.396877725,3,120.0739832, 2,0.,0\C,1,1.385599403,2,118.560885,3,0.,0\H,6,1.081711306,1,120.81506 56,2,180.,0\C,5,1.49073931,6,117.8502824,1,180.,0\O,8,1.353119831,5,11 2.9983472,6,180.,0\H,9,0.969882203,8,106.6726114,5,180.,0\O,8,1.205857 481,5,124.4985808,6,0.,0\H,4,1.080808534,5,119.891335,6,180.,0\H,3,1.0 80219232,4,121.631538,5,180.,0\N,2,1.479140184,1,118.8771748,6,180.,0\ O,14,1.223988845,2,117.5531891,1,0.,0\O,14,1.224272286,2,117.5538331,1 ,180.,0\H,1,1.080186271,2,119.7370453,3,180.,0\\Version=ES64L-G16RevC. 01\State=1-A'\HF=-625.5255313\RMSD=6.824e-09\Dipole=1.4314947,0.,-0.16 45782\Quadrupole=0.0391932,2.8856155,-2.9248087,0.,7.6182977,0.\PG=CS [SG(C7H5N1O4)]\\@ The archive entry for this job was punched. IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 9 minutes 5.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 34.9 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri May 23 21:32:10 2025.