Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269149/Gau-393614.inp" -scrdir="/scratch/webmo-1704971/269149/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 393615. 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 8-Jul-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; -------------------------------- C4H8O3 trans-2-butene molozonide -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 O 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 C 5 B6 1 A5 2 D4 0 H 7 B7 5 A6 1 D5 0 H 7 B8 5 A7 1 D6 0 H 7 B9 5 A8 1 D7 0 C 1 B10 2 A9 3 D8 0 H 11 B11 1 A10 2 D9 0 H 11 B12 1 A11 2 D10 0 H 11 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.42398 B2 1.46301 B3 1.46301 B4 1.527 B5 1.09734 B6 1.51545 B7 1.09203 B8 1.09101 B9 1.09051 B10 1.51545 B11 1.09051 B12 1.09203 B13 1.09101 B14 1.09734 A1 105.62375 A2 106.28912 A3 101.38721 A4 109.30051 A5 116.2136 A6 109.76334 A7 110.91952 A8 110.53691 A9 107.85219 A10 110.53691 A11 109.76334 A12 110.91952 A13 109.96869 D1 -14.55136 D2 35.64467 D3 71.60688 D4 -161.07218 D5 -67.59194 D6 52.99345 D7 173.49975 D8 158.20909 D9 60.55909 D10 179.46739 D11 -59.94721 D12 -79.94395 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.423982 3 8 0 1.408954 0.000000 1.817999 4 8 0 2.170212 -0.352823 0.619499 5 6 0 1.216485 -0.872353 -0.301489 6 1 0 0.985149 -1.915792 -0.052742 7 6 0 1.800425 -0.748405 -1.694419 8 1 0 1.095962 -1.147857 -2.427023 9 1 0 2.013184 0.293961 -1.936289 10 1 0 2.726061 -1.319517 -1.773409 11 6 0 -1.339413 -0.535481 -0.464582 12 1 0 -2.150555 0.098000 -0.104082 13 1 0 -1.376789 -0.540135 -1.555967 14 1 0 -1.501540 -1.550265 -0.098219 15 1 0 0.180089 1.015523 -0.374749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423982 0.000000 3 O 2.300059 1.463011 0.000000 4 O 2.284312 2.341260 1.463011 0.000000 5 C 1.527000 2.284312 2.300059 1.423982 0.000000 6 H 2.154892 2.611799 2.711003 2.073440 1.097341 7 C 2.583156 3.677780 3.612538 2.376434 1.515455 8 H 2.899854 4.165207 4.408600 3.326768 2.146701 9 H 2.808654 3.928199 3.813946 2.641030 2.160460 10 H 3.509631 4.404071 4.046492 2.639975 2.155301 11 C 1.515455 2.376434 3.612538 3.677780 2.583156 12 H 2.155301 2.639975 4.046492 4.404071 3.509631 13 H 2.146701 3.326768 4.408600 4.165207 2.899854 14 H 2.160460 2.641030 3.813946 3.928199 2.808654 15 H 1.097341 2.073440 2.711003 2.611799 2.154892 6 7 8 9 10 6 H 0.000000 7 C 2.173147 0.000000 8 H 2.497842 1.092035 0.000000 9 H 3.080197 1.091006 1.777907 0.000000 10 H 2.519327 1.090509 1.764625 1.771449 0.000000 11 C 2.734678 3.378820 3.187042 3.754172 4.342329 12 H 3.727014 4.342329 4.181877 4.553253 5.345782 13 H 3.119434 3.187042 2.691201 3.511734 4.181877 14 H 2.513822 3.754172 3.511734 4.374123 4.553253 15 H 3.056864 2.734678 3.119434 2.513822 3.727014 11 12 13 14 15 11 C 0.000000 12 H 1.090509 0.000000 13 H 1.092035 1.764625 0.000000 14 H 1.091006 1.771449 1.777907 0.000000 15 H 2.173147 2.519327 2.497842 3.080197 0.000000 Stoichiometry C4H8O3 Framework group C2[C2(O),X(C4H8O2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.763500 -0.319752 2 8 0 -0.528283 1.044649 0.972377 3 8 0 0.000000 -0.000000 1.849888 4 8 0 0.528283 -1.044649 0.972377 5 6 0 -0.000000 -0.763500 -0.319752 6 1 0 -1.033338 -1.126196 -0.389182 7 6 0 0.894924 -1.432905 -1.343281 8 1 0 0.511626 -1.244540 -2.348339 9 1 0 1.915964 -1.054666 -1.274683 10 1 0 0.912863 -2.512176 -1.188163 11 6 0 -0.894924 1.432905 -1.343281 12 1 0 -0.912863 2.512176 -1.188163 13 1 0 -0.511626 1.244540 -2.348339 14 1 0 -1.915964 1.054666 -1.274683 15 1 0 1.033338 1.126196 -0.389182 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1971380 3.1839474 1.7120839 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 0.8588500000D+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 **** 3 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 **** 4 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 **** 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 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 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 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 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 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 128 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 120 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 336.8593239982 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 237 RedAO= T EigKep= 4.55D-05 NBF= 120 117 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 120 117 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) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (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) = -382.856432776 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23242 -19.19534 -19.19534 -10.24838 -10.24815 Alpha occ. eigenvalues -- -10.18834 -10.18833 -1.17742 -1.02994 -0.90902 Alpha occ. eigenvalues -- -0.76696 -0.75743 -0.65810 -0.62169 -0.55841 Alpha occ. eigenvalues -- -0.50810 -0.47152 -0.46035 -0.45919 -0.43094 Alpha occ. eigenvalues -- -0.41397 -0.40176 -0.39446 -0.38882 -0.38301 Alpha occ. eigenvalues -- -0.36946 -0.30280 -0.24447 Alpha virt. eigenvalues -- -0.02318 0.00159 0.00302 0.01681 0.02332 Alpha virt. eigenvalues -- 0.03393 0.04691 0.06021 0.06052 0.06216 Alpha virt. eigenvalues -- 0.06555 0.08301 0.08959 0.09082 0.11885 Alpha virt. eigenvalues -- 0.11932 0.13120 0.14749 0.15225 0.16675 Alpha virt. eigenvalues -- 0.17211 0.17936 0.19868 0.20376 0.20427 Alpha virt. eigenvalues -- 0.21143 0.22290 0.22898 0.23705 0.24222 Alpha virt. eigenvalues -- 0.25776 0.25997 0.27834 0.28009 0.29000 Alpha virt. eigenvalues -- 0.31075 0.31872 0.32287 0.34346 0.35888 Alpha virt. eigenvalues -- 0.36412 0.37938 0.40405 0.41400 0.42255 Alpha virt. eigenvalues -- 0.43012 0.46370 0.48561 0.50180 0.51718 Alpha virt. eigenvalues -- 0.53505 0.54857 0.55878 0.57092 0.57835 Alpha virt. eigenvalues -- 0.59158 0.62314 0.63992 0.64950 0.66378 Alpha virt. eigenvalues -- 0.68930 0.69974 0.71124 0.73890 0.75138 Alpha virt. eigenvalues -- 0.79218 0.81433 0.86332 0.88827 0.92111 Alpha virt. eigenvalues -- 0.96108 0.96422 0.98222 0.99935 1.01375 Alpha virt. eigenvalues -- 1.03185 1.04721 1.08058 1.09160 1.10291 Alpha virt. eigenvalues -- 1.11229 1.11843 1.14738 1.16657 1.17997 Alpha virt. eigenvalues -- 1.20480 1.20975 1.24085 1.24467 1.27165 Alpha virt. eigenvalues -- 1.30014 1.30382 1.32435 1.38196 1.44447 Alpha virt. eigenvalues -- 1.44556 1.45574 1.45975 1.50906 1.53543 Alpha virt. eigenvalues -- 1.56688 1.59222 1.61286 1.65586 1.68100 Alpha virt. eigenvalues -- 1.71025 1.79280 1.79339 1.81950 1.83519 Alpha virt. eigenvalues -- 1.83932 1.89193 1.89386 1.96198 1.97771 Alpha virt. eigenvalues -- 2.03980 2.10434 2.13026 2.13121 2.18737 Alpha virt. eigenvalues -- 2.19141 2.21383 2.21744 2.23247 2.27707 Alpha virt. eigenvalues -- 2.31447 2.33313 2.33495 2.37073 2.37238 Alpha virt. eigenvalues -- 2.40716 2.41171 2.45939 2.46880 2.52146 Alpha virt. eigenvalues -- 2.53878 2.63851 2.67063 2.68465 2.69133 Alpha virt. eigenvalues -- 2.69567 2.70419 2.78835 2.81193 2.82195 Alpha virt. eigenvalues -- 2.90341 3.03613 3.14045 3.20849 3.24380 Alpha virt. eigenvalues -- 3.24650 3.30250 3.31451 3.34771 3.37111 Alpha virt. eigenvalues -- 3.40278 3.43188 3.44049 3.49664 3.53869 Alpha virt. eigenvalues -- 3.57884 3.58236 3.60296 3.64302 3.66404 Alpha virt. eigenvalues -- 3.67742 3.78464 3.79287 3.85357 3.99967 Alpha virt. eigenvalues -- 4.02917 4.21033 4.21663 4.22970 4.24642 Alpha virt. eigenvalues -- 4.32039 4.46100 4.54642 4.84813 4.94401 Alpha virt. eigenvalues -- 4.96715 5.04957 5.06247 5.39017 5.50241 Alpha virt. eigenvalues -- 5.52185 5.77708 6.72927 6.78743 6.90053 Alpha virt. eigenvalues -- 6.92790 6.93799 6.96964 7.01753 7.01938 Alpha virt. eigenvalues -- 7.08261 7.08533 7.13954 7.33417 7.35280 Alpha virt. eigenvalues -- 7.47830 7.53183 23.86205 23.91461 23.99209 Alpha virt. eigenvalues -- 24.01880 49.85539 49.92484 49.96970 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.23242 -19.19534 -19.19534 -10.24838 -10.24815 1 1 C 1S -0.00001 0.00002 0.00001 0.39812 0.39814 2 2S 0.00006 -0.00006 -0.00004 0.32748 0.32752 3 2PX -0.00000 -0.00005 0.00003 -0.00044 -0.00042 4 2PY -0.00002 0.00002 -0.00002 -0.00023 0.00042 5 2PZ 0.00008 -0.00002 -0.00006 0.00038 0.00043 6 3S -0.00046 -0.00020 -0.00050 0.01470 0.01428 7 3PX 0.00006 -0.00004 -0.00046 0.00120 0.00110 8 3PY 0.00011 0.00006 0.00046 0.00039 -0.00044 9 3PZ -0.00054 0.00087 0.00093 0.00046 0.00025 10 4S 0.00026 0.00941 0.00831 -0.00544 -0.01595 11 4PX -0.00067 -0.00213 -0.00396 0.00367 0.00342 12 4PY 0.00012 -0.00244 0.00139 0.00227 0.00286 13 4PZ 0.00022 0.00258 0.00242 -0.00041 -0.00084 14 5S 0.00121 -0.02561 0.00337 0.00384 -0.00175 15 5PX 0.00022 0.00188 -0.00078 -0.00221 -0.00106 16 5PY 0.00068 0.00479 0.00006 -0.00004 0.00056 17 5PZ -0.00155 -0.00097 -0.00209 -0.00078 0.00043 18 6D 0 -0.00009 0.00015 0.00001 -0.00005 0.00005 19 6D+1 0.00001 -0.00002 -0.00010 -0.00008 -0.00009 20 6D-1 0.00007 -0.00004 0.00014 -0.00008 -0.00005 21 6D+2 0.00003 -0.00002 0.00007 -0.00005 0.00010 22 6D-2 0.00005 -0.00002 0.00002 0.00012 -0.00005 23 7D 0 0.00018 -0.00016 0.00118 0.00017 -0.00141 24 7D+1 0.00007 -0.00037 0.00005 -0.00023 -0.00018 25 7D-1 -0.00017 0.00050 -0.00035 0.00015 0.00002 26 7D+2 -0.00028 0.00029 -0.00017 0.00253 0.00008 27 7D-2 -0.00066 -0.00002 -0.00037 0.00030 0.00130 28 2 O 1S 0.00047 0.38986 0.38986 -0.00001 -0.00002 29 2S 0.00042 0.33214 0.33212 -0.00004 -0.00006 30 2PX 0.00000 0.00061 0.00066 0.00005 0.00003 31 2PY 0.00002 -0.00069 -0.00072 -0.00004 -0.00001 32 2PZ -0.00002 -0.00024 -0.00021 -0.00014 -0.00011 33 3S -0.00048 0.01018 0.01060 0.00050 0.00054 34 3PX 0.00002 -0.00006 -0.00017 0.00001 0.00013 35 3PY -0.00016 0.00001 0.00007 0.00015 -0.00011 36 3PZ 0.00019 -0.00010 -0.00019 0.00009 -0.00009 37 4S 0.00298 -0.01067 -0.01316 -0.00136 0.00146 38 4PX 0.00124 -0.00100 -0.00216 -0.00085 -0.00035 39 4PY -0.00207 0.00121 0.00300 -0.00030 0.00008 40 4PZ 0.00102 0.00197 0.00235 0.00120 0.00026 41 5S -0.00717 0.00685 0.00297 0.00706 0.00317 42 5PX -0.00169 0.00024 0.00081 0.00148 0.00066 43 5PY 0.00291 -0.00081 -0.00128 -0.00219 -0.00096 44 5PZ -0.00163 -0.00020 0.00087 -0.00062 -0.00198 45 6D 0 0.00002 0.00015 0.00011 0.00016 0.00012 46 6D+1 0.00003 -0.00005 -0.00007 -0.00014 -0.00016 47 6D-1 -0.00003 -0.00003 -0.00003 0.00004 0.00013 48 6D+2 0.00000 -0.00004 -0.00009 0.00011 -0.00001 49 6D-2 0.00002 -0.00011 -0.00016 -0.00001 -0.00003 50 7D 0 -0.00005 -0.00056 -0.00033 -0.00079 -0.00051 51 7D+1 0.00005 0.00017 0.00026 0.00062 0.00066 52 7D-1 -0.00022 0.00007 0.00009 -0.00018 -0.00058 53 7D+2 -0.00019 0.00008 0.00032 -0.00047 0.00004 54 7D-2 -0.00033 0.00026 0.00064 0.00006 0.00011 55 3 O 1S 0.55135 0.00000 -0.00068 0.00001 0.00000 56 2S 0.46981 0.00000 -0.00056 0.00006 0.00000 57 2PX 0.00000 0.00001 0.00000 0.00000 -0.00001 58 2PY 0.00000 -0.00005 0.00000 0.00000 0.00005 59 2PZ -0.00147 0.00000 0.00007 -0.00004 0.00000 60 3S 0.01403 0.00000 -0.00076 -0.00053 0.00000 61 3PX 0.00000 -0.00013 0.00000 0.00000 -0.00001 62 3PY 0.00000 0.00036 0.00000 0.00000 -0.00015 63 3PZ 0.00022 0.00000 -0.00033 0.00024 0.00000 64 4S -0.01381 0.00000 0.00516 0.00123 0.00000 65 4PX 0.00000 -0.00062 0.00000 0.00000 0.00051 66 4PY 0.00000 0.00099 0.00000 0.00000 -0.00041 67 4PZ 0.00332 0.00000 -0.00291 -0.00078 0.00000 68 5S 0.02025 0.00000 -0.00454 -0.01040 0.00000 69 5PX 0.00000 0.00083 0.00000 0.00000 -0.00035 70 5PY 0.00000 -0.00116 0.00000 0.00000 0.00091 71 5PZ -0.00537 0.00000 0.00161 0.00372 0.00000 72 6D 0 0.00012 0.00000 -0.00007 -0.00009 0.00000 73 6D+1 0.00000 0.00002 0.00000 0.00000 0.00005 74 6D-1 0.00000 -0.00005 0.00000 0.00000 0.00001 75 6D+2 -0.00016 0.00000 0.00001 0.00004 0.00000 76 6D-2 -0.00020 0.00000 -0.00000 0.00000 0.00000 77 7D 0 -0.00038 0.00000 0.00038 0.00036 0.00000 78 7D+1 0.00000 0.00015 0.00000 0.00000 -0.00027 79 7D-1 0.00000 -0.00026 0.00000 0.00000 0.00008 80 7D+2 0.00053 0.00000 -0.00026 -0.00011 0.00000 81 7D-2 0.00067 0.00000 -0.00031 0.00007 0.00000 82 4 O 1S 0.00047 -0.38986 0.38986 -0.00001 0.00002 83 2S 0.00042 -0.33214 0.33212 -0.00004 0.00006 84 2PX -0.00000 0.00061 -0.00066 -0.00005 0.00003 85 2PY -0.00002 -0.00069 0.00072 0.00004 -0.00001 86 2PZ -0.00002 0.00024 -0.00021 -0.00014 0.00011 87 3S -0.00048 -0.01018 0.01060 0.00050 -0.00054 88 3PX -0.00002 -0.00006 0.00017 -0.00001 0.00013 89 3PY 0.00016 0.00001 -0.00007 -0.00015 -0.00011 90 3PZ 0.00019 0.00010 -0.00019 0.00009 0.00009 91 4S 0.00298 0.01067 -0.01316 -0.00136 -0.00146 92 4PX -0.00124 -0.00100 0.00216 0.00085 -0.00035 93 4PY 0.00207 0.00121 -0.00300 0.00030 0.00008 94 4PZ 0.00102 -0.00197 0.00235 0.00120 -0.00026 95 5S -0.00717 -0.00685 0.00297 0.00706 -0.00317 96 5PX 0.00169 0.00024 -0.00081 -0.00148 0.00066 97 5PY -0.00291 -0.00081 0.00128 0.00219 -0.00096 98 5PZ -0.00163 0.00020 0.00087 -0.00062 0.00198 99 6D 0 0.00002 -0.00015 0.00011 0.00016 -0.00012 100 6D+1 -0.00003 -0.00005 0.00007 0.00014 -0.00016 101 6D-1 0.00003 -0.00003 0.00003 -0.00004 0.00013 102 6D+2 0.00000 0.00004 -0.00009 0.00011 0.00001 103 6D-2 0.00002 0.00011 -0.00016 -0.00001 0.00003 104 7D 0 -0.00005 0.00056 -0.00033 -0.00079 0.00051 105 7D+1 -0.00005 0.00017 -0.00026 -0.00062 0.00066 106 7D-1 0.00022 0.00007 -0.00009 0.00018 -0.00058 107 7D+2 -0.00019 -0.00008 0.00032 -0.00047 -0.00004 108 7D-2 -0.00033 -0.00026 0.00064 0.00006 -0.00011 109 5 C 1S -0.00001 -0.00002 0.00001 0.39812 -0.39814 110 2S 0.00006 0.00006 -0.00004 0.32748 -0.32752 111 2PX 0.00000 -0.00005 -0.00003 0.00044 -0.00042 112 2PY 0.00002 0.00002 0.00002 0.00023 0.00042 113 2PZ 0.00008 0.00002 -0.00006 0.00038 -0.00043 114 3S -0.00046 0.00020 -0.00050 0.01470 -0.01428 115 3PX -0.00006 -0.00004 0.00046 -0.00120 0.00110 116 3PY -0.00011 0.00006 -0.00046 -0.00039 -0.00044 117 3PZ -0.00054 -0.00087 0.00093 0.00046 -0.00025 118 4S 0.00026 -0.00941 0.00831 -0.00544 0.01595 119 4PX 0.00067 -0.00213 0.00396 -0.00367 0.00342 120 4PY -0.00012 -0.00244 -0.00139 -0.00227 0.00286 121 4PZ 0.00022 -0.00258 0.00242 -0.00041 0.00084 122 5S 0.00121 0.02561 0.00337 0.00384 0.00175 123 5PX -0.00022 0.00188 0.00078 0.00221 -0.00106 124 5PY -0.00068 0.00479 -0.00006 0.00004 0.00056 125 5PZ -0.00155 0.00097 -0.00209 -0.00078 -0.00043 126 6D 0 -0.00009 -0.00015 0.00001 -0.00005 -0.00005 127 6D+1 -0.00001 -0.00002 0.00010 0.00008 -0.00009 128 6D-1 -0.00007 -0.00004 -0.00014 0.00008 -0.00005 129 6D+2 0.00003 0.00002 0.00007 -0.00005 -0.00010 130 6D-2 0.00005 0.00002 0.00002 0.00012 0.00005 131 7D 0 0.00018 0.00016 0.00118 0.00017 0.00141 132 7D+1 -0.00007 -0.00037 -0.00005 0.00023 -0.00018 133 7D-1 0.00017 0.00050 0.00035 -0.00015 0.00002 134 7D+2 -0.00028 -0.00029 -0.00017 0.00253 -0.00008 135 7D-2 -0.00066 0.00002 -0.00037 0.00030 -0.00130 136 6 H 1S 0.00005 0.00008 0.00011 -0.00004 -0.00007 137 2S 0.00062 0.00054 0.00012 -0.00474 0.00337 138 3S 0.00046 -0.00096 -0.00059 0.00044 -0.00167 139 4PX 0.00007 0.00012 -0.00001 -0.00175 0.00155 140 4PY -0.00003 -0.00001 -0.00006 -0.00064 0.00044 141 4PZ -0.00003 0.00016 -0.00023 -0.00017 0.00009 142 7 C 1S -0.00000 -0.00001 -0.00000 0.00078 -0.00085 143 2S 0.00002 0.00002 0.00001 0.00065 -0.00065 144 2PX -0.00005 -0.00003 -0.00007 -0.00016 0.00010 145 2PY 0.00000 -0.00001 0.00003 0.00027 -0.00004 146 2PZ 0.00003 -0.00007 0.00009 0.00022 -0.00020 147 3S -0.00024 -0.00022 -0.00003 0.00006 -0.00055 148 3PX 0.00027 0.00015 0.00045 0.00027 0.00023 149 3PY -0.00009 -0.00000 -0.00021 -0.00116 -0.00032 150 3PZ -0.00022 0.00032 -0.00054 -0.00055 0.00034 151 4S 0.00008 0.00106 -0.00327 0.00268 -0.00404 152 4PX -0.00007 0.00085 0.00089 0.00040 0.00043 153 4PY 0.00023 0.00116 -0.00042 -0.00006 -0.00109 154 4PZ 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-0.00002 234 3S -0.00119 -0.00133 -0.00003 0.00000 -0.00008 235 4PX -0.00001 -0.00002 0.00000 0.00000 -0.00000 236 4PY -0.00000 -0.00000 0.00000 -0.00000 0.00000 237 4PZ -0.00001 -0.00003 0.00000 0.00000 0.00000 226 227 228 229 230 226 14 H 1S 0.08289 227 2S 0.08185 0.16282 228 3S 0.01282 0.03938 0.02128 229 4PX 0.00000 0.00000 0.00000 0.00137 230 4PY 0.00000 0.00000 0.00000 0.00000 0.00040 231 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 232 15 H 1S 0.00000 0.00000 0.00026 0.00000 0.00000 233 2S 0.00000 0.00009 0.00142 0.00000 0.00000 234 3S 0.00025 0.00152 0.00290 0.00004 0.00000 235 4PX -0.00000 0.00000 0.00004 -0.00000 -0.00000 236 4PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 237 4PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 231 232 233 234 235 231 4PZ 0.00029 232 15 H 1S -0.00000 0.08398 233 2S -0.00000 0.08537 0.17600 234 3S 0.00000 0.01616 0.05121 0.03709 235 4PX 0.00000 0.00000 0.00000 0.00000 0.00148 236 4PY -0.00000 0.00000 0.00000 0.00000 0.00000 237 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 236 237 236 4PY 0.00041 237 4PZ -0.00000 0.00018 Gross orbital populations: 1 1 1 C 1S 1.10343 2 2S 0.88524 3 2PX 0.22686 4 2PY 0.22165 5 2PZ 0.17852 6 3S 0.76829 7 3PX 0.51354 8 3PY 0.51875 9 3PZ 0.42191 10 4S 0.32184 11 4PX 0.20823 12 4PY 0.20011 13 4PZ 0.11802 14 5S -0.04843 15 5PX 0.01682 16 5PY -0.03571 17 5PZ 0.01394 18 6D 0 0.00681 19 6D+1 0.00517 20 6D-1 0.00326 21 6D+2 0.00537 22 6D-2 0.00269 23 7D 0 0.03951 24 7D+1 0.03176 25 7D-1 0.02831 26 7D+2 0.03323 27 7D-2 0.02403 28 2 O 1S 1.08414 29 2S 0.90881 30 2PX 0.37451 31 2PY 0.30435 32 2PZ 0.26129 33 3S 1.03956 34 3PX 0.75456 35 3PY 0.63533 36 3PZ 0.57741 37 4S 0.88775 38 4PX 0.54966 39 4PY 0.45745 40 4PZ 0.36116 41 5S -0.04389 42 5PX 0.01477 43 5PY 0.00989 44 5PZ -0.02041 45 6D 0 0.00044 46 6D+1 0.00058 47 6D-1 0.00066 48 6D+2 0.00028 49 6D-2 0.00034 50 7D 0 0.00791 51 7D+1 0.01101 52 7D-1 0.01294 53 7D+2 0.00639 54 7D-2 0.00762 55 3 O 1S 1.08436 56 2S 0.90872 57 2PX 0.40519 58 2PY 0.23599 59 2PZ 0.26697 60 3S 1.08555 61 3PX 0.79382 62 3PY 0.52012 63 3PZ 0.57327 64 4S 0.86451 65 4PX 0.55128 66 4PY 0.32392 67 4PZ 0.37204 68 5S -0.13974 69 5PX 0.02715 70 5PY 0.01498 71 5PZ 0.03613 72 6D 0 0.00029 73 6D+1 0.00041 74 6D-1 0.00100 75 6D+2 0.00033 76 6D-2 0.00034 77 7D 0 0.00864 78 7D+1 0.00904 79 7D-1 0.01921 80 7D+2 0.00980 81 7D-2 0.00766 82 4 O 1S 1.08414 83 2S 0.90881 84 2PX 0.37451 85 2PY 0.30435 86 2PZ 0.26129 87 3S 1.03956 88 3PX 0.75456 89 3PY 0.63533 90 3PZ 0.57741 91 4S 0.88775 92 4PX 0.54966 93 4PY 0.45745 94 4PZ 0.36116 95 5S -0.04389 96 5PX 0.01477 97 5PY 0.00989 98 5PZ -0.02041 99 6D 0 0.00044 100 6D+1 0.00058 101 6D-1 0.00066 102 6D+2 0.00028 103 6D-2 0.00034 104 7D 0 0.00791 105 7D+1 0.01101 106 7D-1 0.01294 107 7D+2 0.00639 108 7D-2 0.00762 109 5 C 1S 1.10343 110 2S 0.88524 111 2PX 0.22686 112 2PY 0.22165 113 2PZ 0.17852 114 3S 0.76829 115 3PX 0.51354 116 3PY 0.51875 117 3PZ 0.42191 118 4S 0.32184 119 4PX 0.20823 120 4PY 0.20011 121 4PZ 0.11802 122 5S -0.04843 123 5PX 0.01682 124 5PY -0.03571 125 5PZ 0.01394 126 6D 0 0.00681 127 6D+1 0.00517 128 6D-1 0.00326 129 6D+2 0.00537 130 6D-2 0.00269 131 7D 0 0.03951 132 7D+1 0.03176 133 7D-1 0.02831 134 7D+2 0.03323 135 7D-2 0.02403 136 6 H 1S 0.28264 137 2S 0.51123 138 3S 0.09535 139 4PX 0.01541 140 4PY 0.00558 141 4PZ 0.00294 142 7 C 1S 1.10313 143 2S 0.88544 144 2PX 0.22041 145 2PY 0.22477 146 2PZ 0.21730 147 3S 0.74597 148 3PX 0.49454 149 3PY 0.49934 150 3PZ 0.49051 151 4S 0.45676 152 4PX 0.29454 153 4PY 0.31306 154 4PZ 0.28706 155 5S 0.17233 156 5PX 0.00716 157 5PY 0.02486 158 5PZ 0.00034 159 6D 0 0.00315 160 6D+1 0.00243 161 6D-1 0.00134 162 6D+2 0.00353 163 6D-2 0.00164 164 7D 0 0.00540 165 7D+1 0.00787 166 7D-1 0.00653 167 7D+2 0.01275 168 7D-2 0.00560 169 8 H 1S 0.27821 170 2S 0.49354 171 3S 0.07323 172 4PX 0.00566 173 4PY 0.00518 174 4PZ 0.01390 175 9 H 1S 0.27877 176 2S 0.49090 177 3S 0.06762 178 4PX 0.01437 179 4PY 0.00587 180 4PZ 0.00464 181 10 H 1S 0.27846 182 2S 0.48874 183 3S 0.06695 184 4PX 0.00477 185 4PY 0.01530 186 4PZ 0.00478 187 11 C 1S 1.10313 188 2S 0.88544 189 2PX 0.22041 190 2PY 0.22477 191 2PZ 0.21730 192 3S 0.74597 193 3PX 0.49454 194 3PY 0.49934 195 3PZ 0.49051 196 4S 0.45676 197 4PX 0.29454 198 4PY 0.31306 199 4PZ 0.28706 200 5S 0.17233 201 5PX 0.00716 202 5PY 0.02486 203 5PZ 0.00034 204 6D 0 0.00315 205 6D+1 0.00243 206 6D-1 0.00134 207 6D+2 0.00353 208 6D-2 0.00164 209 7D 0 0.00540 210 7D+1 0.00787 211 7D-1 0.00653 212 7D+2 0.01275 213 7D-2 0.00560 214 12 H 1S 0.27846 215 2S 0.48874 216 3S 0.06695 217 4PX 0.00477 218 4PY 0.01530 219 4PZ 0.00478 220 13 H 1S 0.27821 221 2S 0.49354 222 3S 0.07323 223 4PX 0.00566 224 4PY 0.00518 225 4PZ 0.01390 226 14 H 1S 0.27877 227 2S 0.49090 228 3S 0.06762 229 4PX 0.01437 230 4PY 0.00587 231 4PZ 0.00464 232 15 H 1S 0.28264 233 2S 0.51123 234 3S 0.09535 235 4PX 0.01541 236 4PY 0.00558 237 4PZ 0.00294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.540008 0.334164 -0.033624 -0.107421 -0.327440 -0.062280 2 O 0.334164 8.044525 0.087934 -0.034704 -0.107421 -0.004428 3 O -0.033624 0.087934 7.824605 0.087934 -0.033624 0.008001 4 O -0.107421 -0.034704 0.087934 8.044525 0.334164 -0.045818 5 C -0.327440 -0.107421 -0.033624 0.334164 5.540008 0.458376 6 H -0.062280 -0.004428 0.008001 -0.045818 0.458376 0.604634 7 C -0.049392 0.007183 0.016610 -0.077225 0.152000 -0.053178 8 H -0.007589 -0.000512 -0.000275 0.007511 -0.034121 -0.003968 9 H -0.003628 -0.000377 0.000652 -0.003100 -0.030187 0.006516 10 H 0.022285 -0.000024 -0.001115 -0.003169 -0.038001 -0.006981 11 C 0.152000 -0.077225 0.016610 0.007183 -0.049392 0.001860 12 H -0.038001 -0.003169 -0.001115 -0.000024 0.022285 -0.000561 13 H -0.034121 0.007511 -0.000275 -0.000512 -0.007589 0.000046 14 H -0.030187 -0.003100 0.000652 -0.000377 -0.003628 0.004027 15 H 0.458376 -0.045818 0.008001 -0.004428 -0.062280 0.006905 7 8 9 10 11 12 1 C -0.049392 -0.007589 -0.003628 0.022285 0.152000 -0.038001 2 O 0.007183 -0.000512 -0.000377 -0.000024 -0.077225 -0.003169 3 O 0.016610 -0.000275 0.000652 -0.001115 0.016610 -0.001115 4 O -0.077225 0.007511 -0.003100 -0.003169 0.007183 -0.000024 5 C 0.152000 -0.034121 -0.030187 -0.038001 -0.049392 0.022285 6 H -0.053178 -0.003968 0.006516 -0.006981 0.001860 -0.000561 7 C 5.302036 0.407174 0.409428 0.400796 -0.023642 -0.001386 8 H 0.407174 0.555758 -0.029250 -0.025693 -0.000567 -0.000015 9 H 0.409428 -0.029250 0.537120 -0.025153 -0.003927 -0.000057 10 H 0.400796 -0.025693 -0.025153 0.538054 -0.001386 0.000014 11 C -0.023642 -0.000567 -0.003927 -0.001386 5.302036 0.400796 12 H -0.001386 -0.000015 -0.000057 0.000014 0.400796 0.538054 13 H -0.000567 0.001199 0.000029 -0.000015 0.407174 -0.025693 14 H -0.003927 0.000029 0.000082 -0.000057 0.409428 -0.025153 15 H 0.001860 0.000046 0.004027 -0.000561 -0.053178 -0.006981 13 14 15 1 C -0.034121 -0.030187 0.458376 2 O 0.007511 -0.003100 -0.045818 3 O -0.000275 0.000652 0.008001 4 O -0.000512 -0.000377 -0.004428 5 C -0.007589 -0.003628 -0.062280 6 H 0.000046 0.004027 0.006905 7 C -0.000567 -0.003927 0.001860 8 H 0.001199 0.000029 0.000046 9 H 0.000029 0.000082 0.004027 10 H -0.000015 -0.000057 -0.000561 11 C 0.407174 0.409428 -0.053178 12 H -0.025693 -0.025153 -0.006981 13 H 0.555758 -0.029250 -0.003968 14 H -0.029250 0.537120 0.006516 15 H -0.003968 0.006516 0.604634 Mulliken charges: 1 1 C 0.186848 2 O -0.204539 3 O 0.019028 4 O -0.204539 5 C 0.186848 6 H 0.086848 7 C -0.487770 8 H 0.130272 9 H 0.137824 10 H 0.141004 11 C -0.487770 12 H 0.141004 13 H 0.130272 14 H 0.137824 15 H 0.086848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.273696 2 O -0.204539 3 O 0.019028 4 O -0.204539 5 C 0.273696 7 C -0.078671 11 C -0.078671 Electronic spatial extent (au): = 731.9940 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -4.0244 Tot= 4.0244 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4198 YY= -41.6469 ZZ= -44.9953 XY= 0.6543 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6009 YY= 1.3738 ZZ= -1.9746 XY= 0.6543 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 5.6820 XYY= 0.0000 XXY= -0.0000 XXZ= 1.7615 XZZ= 0.0000 YZZ= -0.0000 YYZ= -1.4021 XYZ= 2.2661 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -158.7016 YYYY= -351.3162 ZZZZ= -410.1996 XXXY= 76.9124 XXXZ= 0.0000 YYYX= 71.3202 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -88.6138 XXZZ= -99.2916 YYZZ= -133.3212 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 25.0862 N-N= 3.368593239982D+02 E-N=-1.571169881032D+03 KE= 3.814438674143D+02 Symmetry A KE= 2.216290053830D+02 Symmetry B KE= 1.598148620314D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.232416 29.134592 2 O -19.195342 29.131272 3 O -19.195341 29.130612 4 O -10.248384 15.957855 5 O -10.248151 15.960062 6 O -10.188343 15.953883 7 O -10.188335 15.954796 8 O -1.177415 2.494038 9 O -1.029938 2.815025 10 O -0.909024 2.444678 11 O -0.766961 2.043944 12 O -0.757433 1.516906 13 O -0.658102 1.731079 14 O -0.621688 1.697255 15 O -0.558409 1.477485 16 O -0.508104 1.663097 17 O -0.471516 1.579374 18 O -0.460354 1.456690 19 O -0.459193 1.788069 20 O -0.430944 1.454326 21 O -0.413971 1.296145 22 O -0.401763 1.748357 23 O -0.394461 1.567194 24 O -0.388818 1.541030 25 O -0.383013 2.415597 26 O -0.369457 1.748402 27 O -0.302801 2.160710 28 O -0.244467 2.859464 29 V -0.023176 2.747932 30 V 0.001593 0.939739 31 V 0.003019 2.180575 32 V 0.016812 0.319615 33 V 0.023321 1.282283 34 V 0.033926 0.335526 35 V 0.046906 0.361491 36 V 0.060209 0.425049 37 V 0.060522 0.321954 38 V 0.062157 0.546238 39 V 0.065549 0.269318 40 V 0.083006 0.442076 41 V 0.089595 0.476618 42 V 0.090819 0.356368 43 V 0.118851 0.354088 44 V 0.119323 0.699744 45 V 0.131201 1.332571 46 V 0.147492 0.746676 47 V 0.152249 0.453927 48 V 0.166749 0.834864 49 V 0.172108 0.690916 50 V 0.179364 0.769717 51 V 0.198676 0.680104 52 V 0.203761 1.193699 53 V 0.204270 1.521740 54 V 0.211427 0.747098 55 V 0.222899 1.131862 56 V 0.228983 0.944458 57 V 0.237054 1.127230 58 V 0.242223 0.920065 59 V 0.257756 0.943046 60 V 0.259972 1.018639 61 V 0.278337 0.756470 62 V 0.280089 1.010638 63 V 0.290005 0.644710 64 V 0.310747 1.121718 65 V 0.318724 0.821999 66 V 0.322868 0.762004 67 V 0.343457 0.881613 68 V 0.358876 0.785975 69 V 0.364124 1.213071 70 V 0.379376 0.874034 71 V 0.404055 1.239614 72 V 0.414004 0.915447 73 V 0.422553 0.992008 74 V 0.430123 1.231141 75 V 0.463697 0.969945 76 V 0.485611 1.127080 77 V 0.501803 1.329807 78 V 0.517178 1.013542 79 V 0.535045 1.744794 80 V 0.548566 2.005946 81 V 0.558783 1.997810 82 V 0.570919 1.567556 83 V 0.578352 1.808865 84 V 0.591578 1.625325 85 V 0.623137 1.507218 86 V 0.639919 1.388565 87 V 0.649501 1.740730 88 V 0.663778 1.640774 89 V 0.689298 1.757453 90 V 0.699743 1.748059 91 V 0.711240 1.728843 92 V 0.738905 1.608737 93 V 0.751385 1.770069 94 V 0.792180 1.924013 95 V 0.814327 2.049937 96 V 0.863317 1.587021 97 V 0.888272 1.821233 98 V 0.921110 1.701168 99 V 0.961083 1.921992 100 V 0.964221 1.873173 101 V 0.982220 2.059521 102 V 0.999346 1.958183 103 V 1.013752 1.841574 104 V 1.031845 2.004736 105 V 1.047209 1.941993 106 V 1.080585 2.542129 107 V 1.091597 2.520845 108 V 1.102909 2.007880 109 V 1.112293 2.111392 110 V 1.118431 2.045724 111 V 1.147383 2.197215 112 V 1.166570 2.130796 113 V 1.179969 2.140360 114 V 1.204804 2.085245 115 V 1.209750 2.219300 116 V 1.240850 2.286879 117 V 1.244675 2.338768 118 V 1.271646 2.306311 119 V 1.300143 2.436733 120 V 1.303818 2.351701 121 V 1.324347 2.487023 122 V 1.381965 2.370893 123 V 1.444473 2.209810 124 V 1.445556 2.241270 125 V 1.455736 2.598781 126 V 1.459753 2.503553 127 V 1.509057 3.452046 128 V 1.535425 2.937051 129 V 1.566876 2.753612 130 V 1.592222 3.461304 131 V 1.612860 3.031836 132 V 1.655863 2.977349 133 V 1.681003 3.000063 134 V 1.710245 2.715179 135 V 1.792798 2.887070 136 V 1.793394 2.792764 137 V 1.819500 2.711838 138 V 1.835187 2.999823 139 V 1.839315 3.112967 140 V 1.891929 3.862714 141 V 1.893859 3.208490 142 V 1.961977 3.121342 143 V 1.977712 2.920856 144 V 2.039803 3.068959 145 V 2.104340 3.233492 146 V 2.130259 3.184220 147 V 2.131212 3.564021 148 V 2.187367 3.879155 149 V 2.191410 3.907484 150 V 2.213834 3.927113 151 V 2.217441 3.768441 152 V 2.232471 3.843600 153 V 2.277071 3.471172 154 V 2.314474 3.852696 155 V 2.333131 4.220389 156 V 2.334947 4.231246 157 V 2.370731 4.108755 158 V 2.372376 3.821528 159 V 2.407160 3.368837 160 V 2.411708 3.274169 161 V 2.459387 3.339598 162 V 2.468795 3.815421 163 V 2.521456 3.853018 164 V 2.538783 3.960526 165 V 2.638511 4.084602 166 V 2.670633 4.115399 167 V 2.684652 3.991691 168 V 2.691331 4.358271 169 V 2.695667 4.123339 170 V 2.704190 4.129731 171 V 2.788355 4.311001 172 V 2.811929 5.228489 173 V 2.821946 4.902211 174 V 2.903414 5.056856 175 V 3.036134 5.283537 176 V 3.140455 5.629579 177 V 3.208491 6.028608 178 V 3.243797 5.937532 179 V 3.246496 5.954499 180 V 3.302503 5.889798 181 V 3.314508 6.031546 182 V 3.347710 5.951083 183 V 3.371108 5.591547 184 V 3.402783 5.375729 185 V 3.431876 5.181288 186 V 3.440485 5.544831 187 V 3.496638 5.592385 188 V 3.538687 5.890364 189 V 3.578836 5.553862 190 V 3.582357 6.315538 191 V 3.602958 5.755729 192 V 3.643018 5.734769 193 V 3.664040 6.210854 194 V 3.677422 5.659992 195 V 3.784637 5.768951 196 V 3.792867 5.876807 197 V 3.853569 5.682610 198 V 3.999668 6.522414 199 V 4.029167 6.162461 200 V 4.210331 6.319020 201 V 4.216631 6.323396 202 V 4.229696 6.336990 203 V 4.246417 6.471850 204 V 4.320390 6.769466 205 V 4.461001 7.197569 206 V 4.546416 7.719895 207 V 4.848127 11.301999 208 V 4.944011 11.605823 209 V 4.967148 11.689001 210 V 5.049574 11.710436 211 V 5.062468 11.805431 212 V 5.390175 11.979697 213 V 5.502408 11.924357 214 V 5.521849 12.063178 215 V 5.777083 12.322767 216 V 6.729271 10.222037 217 V 6.787428 10.276413 218 V 6.900534 10.412717 219 V 6.927899 10.387772 220 V 6.937988 10.380859 221 V 6.969638 10.442741 222 V 7.017534 10.468051 223 V 7.019385 10.467128 224 V 7.082607 10.518873 225 V 7.085329 10.602279 226 V 7.139540 10.594861 227 V 7.334174 10.904002 228 V 7.352801 10.776575 229 V 7.478305 10.988179 230 V 7.531831 11.035177 231 V 23.862047 60.284018 232 V 23.914611 60.364186 233 V 23.992087 60.393871 234 V 24.018796 60.395271 235 V 49.855392 123.696572 236 V 49.924844 123.689233 237 V 49.969701 123.697431 Total kinetic energy from orbitals= 3.814438674143D+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: C4H8O3 trans-2-butene molozonide Storage needed: 169575 in NPA, 225639 in NBO (********** available) GSVD: LWork= 16415 too small for GESVD, short by 61842 words or 61842 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99915 -10.11907 2 C 1 S Val( 2S) 0.96265 -0.25333 3 C 1 S Ryd( 3S) 0.00330 0.94949 4 C 1 S Ryd( 4S) 0.00063 1.18049 5 C 1 S Ryd( 5S) 0.00001 22.91832 6 C 1 px Val( 2p) 1.10741 -0.11919 7 C 1 px Ryd( 4p) 0.00423 0.90110 8 C 1 px Ryd( 3p) 0.00039 0.56709 9 C 1 px Ryd( 5p) 0.00016 2.92729 10 C 1 py Val( 2p) 1.03148 -0.11961 11 C 1 py Ryd( 4p) 0.00303 0.72345 12 C 1 py Ryd( 3p) 0.00072 0.53506 13 C 1 py Ryd( 5p) 0.00014 2.79822 14 C 1 pz Val( 2p) 0.77649 -0.10431 15 C 1 pz Ryd( 4p) 0.00400 0.75283 16 C 1 pz Ryd( 3p) 0.00060 0.69160 17 C 1 pz Ryd( 5p) 0.00017 2.81228 18 C 1 dxy Ryd( 3d) 0.00052 1.62999 19 C 1 dxy Ryd( 4d) 0.00034 3.11280 20 C 1 dxz Ryd( 3d) 0.00225 1.70283 21 C 1 dxz Ryd( 4d) 0.00029 3.16600 22 C 1 dyz Ryd( 3d) 0.00105 1.60311 23 C 1 dyz Ryd( 4d) 0.00046 3.13744 24 C 1 dx2y2 Ryd( 3d) 0.00165 1.71061 25 C 1 dx2y2 Ryd( 4d) 0.00021 3.31735 26 C 1 dz2 Ryd( 3d) 0.00237 1.67501 27 C 1 dz2 Ryd( 4d) 0.00025 3.30473 28 O 2 S Cor( 1S) 1.99977 -19.01203 29 O 2 S Val( 2S) 1.71371 -0.92991 30 O 2 S Ryd( 3S) 0.00584 0.76935 31 O 2 S Ryd( 4S) 0.00017 1.52436 32 O 2 S Ryd( 5S) 0.00000 49.55030 33 O 2 px Val( 2p) 1.77647 -0.32815 34 O 2 px Ryd( 3p) 0.00216 0.73960 35 O 2 px Ryd( 4p) 0.00049 0.94544 36 O 2 px Ryd( 5p) 0.00003 4.88565 37 O 2 py Val( 2p) 1.48815 -0.31426 38 O 2 py Ryd( 3p) 0.00266 0.78982 39 O 2 py Ryd( 4p) 0.00049 0.99605 40 O 2 py Ryd( 5p) 0.00006 4.95061 41 O 2 pz Val( 2p) 1.30879 -0.30938 42 O 2 pz Ryd( 3p) 0.00400 0.88723 43 O 2 pz Ryd( 4p) 0.00051 1.12075 44 O 2 pz Ryd( 5p) 0.00005 4.85632 45 O 2 dxy Ryd( 3d) 0.00135 2.13819 46 O 2 dxy Ryd( 4d) 0.00002 6.85981 47 O 2 dxz Ryd( 3d) 0.00098 2.29276 48 O 2 dxz Ryd( 4d) 0.00002 6.99859 49 O 2 dyz Ryd( 3d) 0.00128 2.32236 50 O 2 dyz Ryd( 4d) 0.00002 7.07351 51 O 2 dx2y2 Ryd( 3d) 0.00127 2.09858 52 O 2 dx2y2 Ryd( 4d) 0.00002 6.80907 53 O 2 dz2 Ryd( 3d) 0.00082 2.37358 54 O 2 dz2 Ryd( 4d) 0.00003 7.08123 55 O 3 S Cor( 1S) 1.99991 -19.10300 56 O 3 S Val( 2S) 1.80312 -0.94481 57 O 3 S Ryd( 4S) 0.00043 1.76215 58 O 3 S Ryd( 3S) 0.00033 1.42940 59 O 3 S Ryd( 5S) 0.00000 49.40915 60 O 3 px Val( 2p) 1.79499 -0.32779 61 O 3 px Ryd( 4p) 0.00237 0.77126 62 O 3 px Ryd( 3p) 0.00020 0.70075 63 O 3 px Ryd( 5p) 0.00001 4.92101 64 O 3 py Val( 2p) 1.11650 -0.28241 65 O 3 py Ryd( 4p) 0.00357 0.86906 66 O 3 py Ryd( 3p) 0.00032 0.75207 67 O 3 py Ryd( 5p) 0.00002 5.00411 68 O 3 pz Val( 2p) 1.30607 -0.31211 69 O 3 pz Ryd( 4p) 0.00123 0.89015 70 O 3 pz Ryd( 3p) 0.00041 0.65161 71 O 3 pz Ryd( 5p) 0.00008 5.03827 72 O 3 dxy Ryd( 3d) 0.00131 1.92383 73 O 3 dxy Ryd( 4d) 0.00001 6.82249 74 O 3 dxz Ryd( 3d) 0.00172 1.94129 75 O 3 dxz Ryd( 4d) 0.00001 6.83583 76 O 3 dyz Ryd( 3d) 0.00276 2.27658 77 O 3 dyz Ryd( 4d) 0.00002 7.14297 78 O 3 dx2y2 Ryd( 3d) 0.00125 1.87345 79 O 3 dx2y2 Ryd( 4d) 0.00000 6.77501 80 O 3 dz2 Ryd( 3d) 0.00191 2.02432 81 O 3 dz2 Ryd( 4d) 0.00002 6.91100 82 O 4 S Cor( 1S) 1.99977 -19.01203 83 O 4 S Val( 2S) 1.71371 -0.92991 84 O 4 S Ryd( 3S) 0.00584 0.76935 85 O 4 S Ryd( 4S) 0.00017 1.52436 86 O 4 S Ryd( 5S) 0.00000 49.55030 87 O 4 px Val( 2p) 1.77647 -0.32815 88 O 4 px Ryd( 3p) 0.00216 0.73960 89 O 4 px Ryd( 4p) 0.00049 0.94544 90 O 4 px Ryd( 5p) 0.00003 4.88565 91 O 4 py Val( 2p) 1.48815 -0.31426 92 O 4 py Ryd( 3p) 0.00266 0.78982 93 O 4 py Ryd( 4p) 0.00049 0.99605 94 O 4 py Ryd( 5p) 0.00006 4.95061 95 O 4 pz Val( 2p) 1.30879 -0.30938 96 O 4 pz Ryd( 3p) 0.00400 0.88723 97 O 4 pz Ryd( 4p) 0.00051 1.12075 98 O 4 pz Ryd( 5p) 0.00005 4.85632 99 O 4 dxy Ryd( 3d) 0.00135 2.13819 100 O 4 dxy Ryd( 4d) 0.00002 6.85981 101 O 4 dxz Ryd( 3d) 0.00098 2.29276 102 O 4 dxz Ryd( 4d) 0.00002 6.99859 103 O 4 dyz Ryd( 3d) 0.00128 2.32236 104 O 4 dyz Ryd( 4d) 0.00002 7.07351 105 O 4 dx2y2 Ryd( 3d) 0.00127 2.09858 106 O 4 dx2y2 Ryd( 4d) 0.00002 6.80907 107 O 4 dz2 Ryd( 3d) 0.00082 2.37358 108 O 4 dz2 Ryd( 4d) 0.00003 7.08123 109 C 5 S Cor( 1S) 1.99915 -10.11907 110 C 5 S Val( 2S) 0.96265 -0.25333 111 C 5 S Ryd( 3S) 0.00330 0.94949 112 C 5 S Ryd( 4S) 0.00063 1.18049 113 C 5 S Ryd( 5S) 0.00001 22.91832 114 C 5 px Val( 2p) 1.10741 -0.11919 115 C 5 px Ryd( 4p) 0.00423 0.90110 116 C 5 px Ryd( 3p) 0.00039 0.56709 117 C 5 px Ryd( 5p) 0.00016 2.92729 118 C 5 py Val( 2p) 1.03148 -0.11961 119 C 5 py Ryd( 4p) 0.00303 0.72345 120 C 5 py Ryd( 3p) 0.00072 0.53506 121 C 5 py Ryd( 5p) 0.00014 2.79822 122 C 5 pz Val( 2p) 0.77649 -0.10431 123 C 5 pz Ryd( 4p) 0.00400 0.75283 124 C 5 pz Ryd( 3p) 0.00060 0.69160 125 C 5 pz Ryd( 5p) 0.00017 2.81228 126 C 5 dxy Ryd( 3d) 0.00052 1.62999 127 C 5 dxy Ryd( 4d) 0.00034 3.11280 128 C 5 dxz Ryd( 3d) 0.00225 1.70283 129 C 5 dxz Ryd( 4d) 0.00029 3.16600 130 C 5 dyz Ryd( 3d) 0.00105 1.60311 131 C 5 dyz Ryd( 4d) 0.00046 3.13744 132 C 5 dx2y2 Ryd( 3d) 0.00165 1.71061 133 C 5 dx2y2 Ryd( 4d) 0.00021 3.31735 134 C 5 dz2 Ryd( 3d) 0.00237 1.67501 135 C 5 dz2 Ryd( 4d) 0.00025 3.30473 136 H 6 S Val( 1S) 0.81647 0.00562 137 H 6 S Ryd( 2S) 0.00182 0.90210 138 H 6 S Ryd( 3S) 0.00012 2.00092 139 H 6 px Ryd( 2p) 0.00042 2.84614 140 H 6 py Ryd( 2p) 0.00018 2.30456 141 H 6 pz Ryd( 2p) 0.00008 2.20292 142 C 7 S Cor( 1S) 1.99929 -10.04538 143 C 7 S Val( 2S) 1.08889 -0.27650 144 C 7 S Ryd( 3S) 0.00121 0.71369 145 C 7 S Ryd( 4S) 0.00023 0.77554 146 C 7 S Ryd( 5S) 0.00000 23.26189 147 C 7 px Val( 2p) 1.15938 -0.11571 148 C 7 px Ryd( 4p) 0.00106 0.52180 149 C 7 px Ryd( 3p) 0.00022 0.23958 150 C 7 px Ryd( 5p) 0.00006 3.18644 151 C 7 py Val( 2p) 1.19530 -0.11963 152 C 7 py Ryd( 4p) 0.00271 0.56659 153 C 7 py Ryd( 3p) 0.00031 0.25144 154 C 7 py Ryd( 5p) 0.00003 3.22751 155 C 7 pz Val( 2p) 1.13304 -0.11703 156 C 7 pz Ryd( 4p) 0.00242 0.53215 157 C 7 pz Ryd( 3p) 0.00021 0.26614 158 C 7 pz Ryd( 5p) 0.00005 3.21647 159 C 7 dxy Ryd( 3d) 0.00092 1.57049 160 C 7 dxy Ryd( 4d) 0.00005 2.95649 161 C 7 dxz Ryd( 3d) 0.00129 1.65030 162 C 7 dxz Ryd( 4d) 0.00007 3.02761 163 C 7 dyz Ryd( 3d) 0.00076 1.57483 164 C 7 dyz Ryd( 4d) 0.00014 2.97903 165 C 7 dx2y2 Ryd( 3d) 0.00131 1.67607 166 C 7 dx2y2 Ryd( 4d) 0.00010 3.13094 167 C 7 dz2 Ryd( 3d) 0.00093 1.68788 168 C 7 dz2 Ryd( 4d) 0.00012 3.13370 169 H 8 S Val( 1S) 0.78791 0.00915 170 H 8 S Ryd( 2S) 0.00060 0.76769 171 H 8 S Ryd( 3S) 0.00011 2.00613 172 H 8 px Ryd( 2p) 0.00012 2.08960 173 H 8 py Ryd( 2p) 0.00011 2.00803 174 H 8 pz Ryd( 2p) 0.00025 2.73331 175 H 9 S Val( 1S) 0.78665 0.01831 176 H 9 S Ryd( 2S) 0.00178 0.84959 177 H 9 S Ryd( 3S) 0.00010 1.92525 178 H 9 px Ryd( 2p) 0.00027 2.73667 179 H 9 py Ryd( 2p) 0.00013 2.07226 180 H 9 pz Ryd( 2p) 0.00011 2.01916 181 H 10 S Val( 1S) 0.77891 0.02145 182 H 10 S Ryd( 2S) 0.00077 0.80467 183 H 10 S Ryd( 3S) 0.00011 1.93765 184 H 10 px Ryd( 2p) 0.00010 1.98405 185 H 10 py Ryd( 2p) 0.00026 2.82169 186 H 10 pz Ryd( 2p) 0.00011 2.04196 187 C 11 S Cor( 1S) 1.99929 -10.04538 188 C 11 S Val( 2S) 1.08889 -0.27650 189 C 11 S Ryd( 3S) 0.00121 0.71369 190 C 11 S Ryd( 4S) 0.00023 0.77554 191 C 11 S Ryd( 5S) 0.00000 23.26189 192 C 11 px Val( 2p) 1.15938 -0.11571 193 C 11 px Ryd( 4p) 0.00106 0.52180 194 C 11 px Ryd( 3p) 0.00022 0.23958 195 C 11 px Ryd( 5p) 0.00006 3.18644 196 C 11 py Val( 2p) 1.19530 -0.11963 197 C 11 py Ryd( 4p) 0.00271 0.56659 198 C 11 py Ryd( 3p) 0.00031 0.25144 199 C 11 py Ryd( 5p) 0.00003 3.22751 200 C 11 pz Val( 2p) 1.13304 -0.11703 201 C 11 pz Ryd( 4p) 0.00242 0.53215 202 C 11 pz Ryd( 3p) 0.00021 0.26614 203 C 11 pz Ryd( 5p) 0.00005 3.21647 204 C 11 dxy Ryd( 3d) 0.00092 1.57049 205 C 11 dxy Ryd( 4d) 0.00005 2.95649 206 C 11 dxz Ryd( 3d) 0.00129 1.65030 207 C 11 dxz Ryd( 4d) 0.00007 3.02761 208 C 11 dyz Ryd( 3d) 0.00076 1.57483 209 C 11 dyz Ryd( 4d) 0.00014 2.97903 210 C 11 dx2y2 Ryd( 3d) 0.00131 1.67607 211 C 11 dx2y2 Ryd( 4d) 0.00010 3.13094 212 C 11 dz2 Ryd( 3d) 0.00093 1.68788 213 C 11 dz2 Ryd( 4d) 0.00012 3.13370 214 H 12 S Val( 1S) 0.77891 0.02145 215 H 12 S Ryd( 2S) 0.00077 0.80467 216 H 12 S Ryd( 3S) 0.00011 1.93765 217 H 12 px Ryd( 2p) 0.00010 1.98405 218 H 12 py Ryd( 2p) 0.00026 2.82169 219 H 12 pz Ryd( 2p) 0.00011 2.04196 220 H 13 S Val( 1S) 0.78791 0.00915 221 H 13 S Ryd( 2S) 0.00060 0.76769 222 H 13 S Ryd( 3S) 0.00011 2.00613 223 H 13 px Ryd( 2p) 0.00012 2.08960 224 H 13 py Ryd( 2p) 0.00011 2.00803 225 H 13 pz Ryd( 2p) 0.00025 2.73331 226 H 14 S Val( 1S) 0.78665 0.01831 227 H 14 S Ryd( 2S) 0.00178 0.84959 228 H 14 S Ryd( 3S) 0.00010 1.92525 229 H 14 px Ryd( 2p) 0.00027 2.73667 230 H 14 py Ryd( 2p) 0.00013 2.07226 231 H 14 pz Ryd( 2p) 0.00011 2.01916 232 H 15 S Val( 1S) 0.81647 0.00562 233 H 15 S Ryd( 2S) 0.00182 0.90210 234 H 15 S Ryd( 3S) 0.00012 2.00092 235 H 15 px Ryd( 2p) 0.00042 2.84614 236 H 15 py Ryd( 2p) 0.00018 2.30456 237 H 15 pz Ryd( 2p) 0.00008 2.20292 WARNING: Population inversion found on atom C 1 Population inversion found on atom O 3 Population inversion found on atom C 5 Population inversion found on atom C 7 Population inversion found on atom C 11 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 0.09602 1.99915 3.87804 0.02679 5.90398 O 2 -0.30917 1.99977 6.28711 0.02228 8.30917 O 3 -0.03856 1.99991 6.02068 0.01797 8.03856 O 4 -0.30917 1.99977 6.28711 0.02228 8.30917 C 5 0.09602 1.99915 3.87804 0.02679 5.90398 H 6 0.18091 0.00000 0.81647 0.00262 0.81909 C 7 -0.59008 1.99929 4.57662 0.01418 6.59008 H 8 0.21089 0.00000 0.78791 0.00120 0.78911 H 9 0.21096 0.00000 0.78665 0.00239 0.78904 H 10 0.21974 0.00000 0.77891 0.00135 0.78026 C 11 -0.59008 1.99929 4.57662 0.01418 6.59008 H 12 0.21974 0.00000 0.77891 0.00135 0.78026 H 13 0.21089 0.00000 0.78791 0.00120 0.78911 H 14 0.21096 0.00000 0.78665 0.00239 0.78904 H 15 0.18091 0.00000 0.81647 0.00262 0.81909 ======================================================================= * Total * 0.00000 13.99633 41.84409 0.15958 56.00000 Natural Population -------------------------------------------------------- Core 13.99633 ( 99.9738% of 14) Valence 41.84409 ( 99.6288% of 42) Natural Minimal Basis 55.84042 ( 99.7150% of 56) Natural Rydberg Basis 0.15958 ( 0.2850% of 56) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.96)2p( 2.92)3d( 0.01)4p( 0.01) O 2 [core]2S( 1.71)2p( 4.57)3S( 0.01)3p( 0.01)3d( 0.01) O 3 [core]2S( 1.80)2p( 4.22)3d( 0.01)4p( 0.01) O 4 [core]2S( 1.71)2p( 4.57)3S( 0.01)3p( 0.01)3d( 0.01) C 5 [core]2S( 0.96)2p( 2.92)3d( 0.01)4p( 0.01) H 6 1S( 0.82) C 7 [core]2S( 1.09)2p( 3.49)3d( 0.01)4p( 0.01) H 8 1S( 0.79) H 9 1S( 0.79) H 10 1S( 0.78) C 11 [core]2S( 1.09)2p( 3.49)3d( 0.01)4p( 0.01) H 12 1S( 0.78) H 13 1S( 0.79) H 14 1S( 0.79) H 15 1S( 0.82) 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 55.53924 0.46076 7 15 0 6 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99632 ( 99.974% of 14) Valence Lewis 41.54292 ( 98.912% of 42) ================== ============================ Total Lewis 55.53924 ( 99.177% of 56) ----------------------------------------------------- Valence non-Lewis 0.37404 ( 0.668% of 56) Rydberg non-Lewis 0.08671 ( 0.155% of 56) ================== ============================ Total non-Lewis 0.46076 ( 0.823% of 56) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98383) BD ( 1) C 1 - O 2 ( 32.11%) 0.5666* C 1 s( 18.34%)p 4.44( 81.37%)d 0.02( 0.29%) -0.0001 0.4273 -0.0265 0.0064 -0.0011 -0.3035 0.0061 0.0024 0.0046 0.2044 -0.0273 0.0026 0.0010 0.8234 -0.0305 0.0004 -0.0051 -0.0057 -0.0019 -0.0243 -0.0126 -0.0007 0.0166 -0.0022 0.0068 0.0412 0.0093 ( 67.89%) 0.8240* O 2 s( 29.77%)p 2.36( 70.15%)d 0.00( 0.07%) -0.0000 0.5451 -0.0236 0.0023 0.0002 0.3373 0.0021 -0.0032 -0.0001 -0.1588 -0.0117 0.0056 0.0016 -0.7497 0.0106 0.0163 -0.0015 -0.0103 0.0007 -0.0175 -0.0027 0.0128 0.0016 0.0005 0.0014 0.0118 0.0027 2. (1.96649) BD ( 1) C 1 - C 5 ( 50.00%) 0.7071* C 1 s( 27.33%)p 2.65( 72.54%)d 0.00( 0.13%) -0.0004 -0.5227 -0.0022 0.0078 0.0003 -0.0039 0.0031 0.0017 0.0045 0.8496 0.0045 -0.0106 -0.0010 0.0583 -0.0007 -0.0047 0.0019 -0.0034 0.0009 -0.0069 0.0046 0.0084 -0.0053 0.0297 -0.0023 0.0143 0.0015 ( 50.00%) 0.7071* C 5 s( 27.33%)p 2.65( 72.54%)d 0.00( 0.13%) -0.0004 -0.5227 -0.0022 0.0078 0.0003 0.0039 -0.0031 -0.0017 -0.0045 -0.8496 -0.0045 0.0106 0.0010 0.0583 -0.0007 -0.0047 0.0019 -0.0034 0.0009 0.0069 -0.0046 -0.0084 0.0053 0.0297 -0.0023 0.0143 0.0015 3. (1.97415) BD ( 1) C 1 - C 11 ( 51.43%) 0.7172* C 1 s( 30.27%)p 2.30( 69.66%)d 0.00( 0.07%) -0.0001 0.5498 -0.0206 -0.0007 0.0002 -0.4921 -0.0091 0.0036 -0.0009 0.3746 -0.0146 0.0017 -0.0016 -0.5602 -0.0034 0.0070 0.0003 -0.0112 -0.0020 0.0208 -0.0002 -0.0079 -0.0035 0.0053 0.0007 -0.0037 0.0043 ( 48.57%) 0.6969* C 11 s( 28.85%)p 2.46( 71.02%)d 0.00( 0.13%) 0.0005 0.5368 0.0181 0.0004 0.0005 0.4946 -0.0124 -0.0089 -0.0005 -0.3736 -0.0020 0.0102 0.0024 0.5704 -0.0126 -0.0090 -0.0010 -0.0170 0.0017 0.0247 -0.0016 -0.0171 -0.0000 0.0036 0.0000 0.0080 -0.0017 4. (1.97755) BD ( 1) C 1 - H 15 ( 59.82%) 0.7734* C 1 s( 24.12%)p 3.14( 75.78%)d 0.00( 0.10%) -0.0001 0.4903 0.0288 0.0051 0.0006 0.8136 0.0220 0.0063 0.0045 0.3071 -0.0064 0.0043 0.0028 -0.0294 -0.0045 -0.0019 -0.0022 0.0133 0.0051 -0.0036 0.0013 -0.0010 -0.0004 0.0183 0.0049 -0.0205 0.0014 ( 40.18%) 0.6339* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0048 -0.0004 -0.0195 -0.0067 -0.0019 5. (1.98586) BD ( 1) O 2 - O 3 ( 49.88%) 0.7062* O 2 s( 9.96%)p 9.02( 89.86%)d 0.02( 0.19%) -0.0000 0.3113 -0.0513 -0.0027 -0.0004 0.3613 0.0004 -0.0083 -0.0032 -0.6909 0.0203 0.0097 0.0043 0.5355 -0.0578 0.0030 -0.0007 -0.0295 0.0011 0.0118 0.0023 -0.0217 -0.0021 -0.0154 -0.0002 -0.0115 -0.0009 ( 50.12%) 0.7080* O 3 s( 10.71%)p 8.31( 89.02%)d 0.02( 0.27%) 0.0000 0.3271 -0.0093 -0.0055 -0.0001 -0.3020 0.0230 0.0018 -0.0003 0.6363 -0.0408 -0.0041 0.0007 -0.6258 -0.0108 0.0107 0.0031 -0.0173 0.0011 0.0178 0.0016 -0.0369 -0.0031 -0.0135 0.0009 0.0220 -0.0019 6. (1.98586) BD ( 1) O 3 - O 4 ( 50.12%) 0.7080* O 3 s( 10.71%)p 8.31( 89.02%)d 0.02( 0.27%) -0.0000 -0.3271 0.0093 0.0055 0.0001 -0.3020 0.0230 0.0018 -0.0003 0.6363 -0.0408 -0.0041 0.0007 0.6258 0.0108 -0.0107 -0.0031 0.0173 -0.0011 0.0178 0.0016 -0.0369 -0.0031 0.0135 -0.0009 -0.0220 0.0019 ( 49.88%) 0.7062* O 4 s( 9.96%)p 9.02( 89.86%)d 0.02( 0.19%) 0.0000 -0.3113 0.0513 0.0027 0.0004 0.3613 0.0004 -0.0083 -0.0032 -0.6909 0.0203 0.0097 0.0043 -0.5355 0.0578 -0.0030 0.0007 0.0295 -0.0011 0.0118 0.0023 -0.0217 -0.0021 0.0154 0.0002 0.0115 0.0009 7. (1.98383) BD ( 1) O 4 - C 5 ( 67.89%) 0.8240* O 4 s( 29.77%)p 2.36( 70.15%)d 0.00( 0.07%) -0.0000 0.5451 -0.0236 0.0023 0.0002 -0.3373 -0.0021 0.0032 0.0001 0.1588 0.0117 -0.0056 -0.0016 -0.7497 0.0106 0.0163 -0.0015 -0.0103 0.0007 0.0175 0.0027 -0.0128 -0.0016 0.0005 0.0014 0.0118 0.0027 ( 32.11%) 0.5666* C 5 s( 18.34%)p 4.44( 81.37%)d 0.02( 0.29%) -0.0001 0.4273 -0.0265 0.0064 -0.0011 0.3035 -0.0061 -0.0024 -0.0046 -0.2044 0.0273 -0.0026 -0.0010 0.8234 -0.0305 0.0004 -0.0051 -0.0057 -0.0019 0.0243 0.0126 0.0007 -0.0166 -0.0022 0.0068 0.0412 0.0093 8. (1.97755) BD ( 1) C 5 - H 6 ( 59.82%) 0.7734* C 5 s( 24.12%)p 3.14( 75.78%)d 0.00( 0.10%) 0.0001 -0.4903 -0.0288 -0.0051 -0.0006 0.8136 0.0220 0.0063 0.0045 0.3071 -0.0064 0.0043 0.0028 0.0294 0.0045 0.0019 0.0022 -0.0133 -0.0051 -0.0036 0.0013 -0.0010 -0.0004 -0.0183 -0.0049 0.0205 -0.0014 ( 40.18%) 0.6339* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0048 0.0004 -0.0195 -0.0067 0.0019 9. (1.97415) BD ( 1) C 5 - C 7 ( 51.43%) 0.7172* C 5 s( 30.27%)p 2.30( 69.66%)d 0.00( 0.07%) -0.0001 0.5498 -0.0206 -0.0007 0.0002 0.4921 0.0091 -0.0036 0.0009 -0.3746 0.0146 -0.0017 0.0016 -0.5602 -0.0034 0.0070 0.0003 -0.0112 -0.0020 -0.0208 0.0002 0.0079 0.0035 0.0053 0.0007 -0.0037 0.0043 ( 48.57%) 0.6969* C 7 s( 28.85%)p 2.46( 71.02%)d 0.00( 0.13%) 0.0005 0.5368 0.0181 0.0004 0.0005 -0.4946 0.0124 0.0089 0.0005 0.3736 0.0020 -0.0102 -0.0024 0.5704 -0.0126 -0.0090 -0.0010 -0.0170 0.0017 -0.0247 0.0016 0.0171 0.0000 0.0036 0.0000 0.0080 -0.0017 10. (1.98001) BD ( 1) C 7 - H 8 ( 60.34%) 0.7768* C 7 s( 23.27%)p 3.29( 76.63%)d 0.00( 0.10%) 0.0001 -0.4824 0.0053 0.0013 0.0002 0.2971 0.0133 -0.0020 0.0006 -0.1508 -0.0106 0.0016 0.0001 0.8093 -0.0050 0.0044 0.0004 0.0094 -0.0036 -0.0202 -0.0013 0.0108 0.0001 -0.0037 0.0006 -0.0191 -0.0046 ( 39.66%) 0.6298* H 8 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0002 -0.0002 -0.0045 0.0015 -0.0153 11. (1.98781) BD ( 1) C 7 - H 9 ( 60.66%) 0.7789* C 7 s( 24.06%)p 3.15( 75.85%)d 0.00( 0.09%) -0.0000 0.4904 -0.0080 -0.0000 -0.0001 0.8154 -0.0029 0.0030 0.0010 0.3014 0.0154 -0.0002 -0.0001 0.0490 0.0111 -0.0016 -0.0002 0.0191 0.0016 0.0037 0.0014 0.0069 -0.0040 0.0166 0.0036 -0.0133 -0.0028 ( 39.34%) 0.6272* H 9 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0022 0.0002 -0.0158 -0.0044 -0.0009 12. (1.98635) BD ( 1) C 7 - H 10 ( 60.95%) 0.7807* C 7 s( 23.82%)p 3.19( 76.09%)d 0.00( 0.09%) 0.0001 -0.4880 0.0035 -0.0014 0.0000 -0.0185 0.0101 -0.0018 0.0003 0.8632 0.0077 0.0064 0.0004 -0.1231 -0.0106 0.0025 0.0000 -0.0026 0.0011 0.0039 -0.0036 0.0097 0.0008 0.0258 0.0026 0.0112 0.0031 ( 39.05%) 0.6249* H 10 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0001 0.0009 -0.0156 0.0014 13. (1.98635) BD ( 1) C 11 - H 12 ( 60.95%) 0.7807* C 11 s( 23.82%)p 3.19( 76.09%)d 0.00( 0.09%) -0.0001 0.4880 -0.0035 0.0014 -0.0000 -0.0185 0.0101 -0.0018 0.0003 0.8632 0.0077 0.0064 0.0004 0.1231 0.0106 -0.0025 -0.0000 0.0026 -0.0011 0.0039 -0.0036 0.0097 0.0008 -0.0258 -0.0026 -0.0112 -0.0031 ( 39.05%) 0.6249* H 12 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0001 0.0009 -0.0156 -0.0014 14. (1.98001) BD ( 1) C 11 - H 13 ( 60.34%) 0.7768* C 11 s( 23.27%)p 3.29( 76.63%)d 0.00( 0.10%) 0.0001 -0.4824 0.0053 0.0013 0.0002 -0.2971 -0.0133 0.0020 -0.0006 0.1508 0.0106 -0.0016 -0.0001 0.8093 -0.0050 0.0044 0.0004 0.0094 -0.0036 0.0202 0.0013 -0.0108 -0.0001 -0.0037 0.0006 -0.0191 -0.0046 ( 39.66%) 0.6298* H 13 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0002 -0.0002 0.0045 -0.0015 -0.0153 15. (1.98781) BD ( 1) C 11 - H 14 ( 60.66%) 0.7789* C 11 s( 24.06%)p 3.15( 75.85%)d 0.00( 0.09%) 0.0000 -0.4904 0.0080 0.0000 0.0001 0.8154 -0.0029 0.0030 0.0010 0.3014 0.0154 -0.0002 -0.0001 -0.0490 -0.0111 0.0016 0.0002 -0.0191 -0.0016 0.0037 0.0014 0.0069 -0.0040 -0.0166 -0.0036 0.0133 0.0028 ( 39.34%) 0.6272* H 14 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0022 -0.0002 -0.0158 -0.0044 0.0009 16. (1.99915) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 -0.0000 -0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99977) CR ( 1) O 2 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 18. (1.99991) CR ( 1) O 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 19. (1.99977) CR ( 1) O 4 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 20. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0004 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99928) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 22. (1.99928) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 23. (1.97799) LP ( 1) O 2 s( 51.51%)p 0.94( 48.46%)d 0.00( 0.03%) -0.0001 0.7174 0.0227 -0.0014 -0.0000 -0.6537 -0.0116 -0.0028 -0.0020 0.1337 0.0033 -0.0028 0.0025 0.1981 -0.0049 -0.0028 0.0038 0.0088 -0.0004 0.0056 0.0011 -0.0033 -0.0002 -0.0074 0.0005 0.0096 -0.0025 24. (1.94412) LP ( 2) O 2 s( 9.05%)p10.04( 90.91%)d 0.00( 0.04%) -0.0001 0.3008 0.0051 0.0031 0.0000 0.5706 0.0121 0.0085 -0.0014 0.6889 0.0157 0.0100 0.0003 0.3292 0.0048 0.0014 0.0008 -0.0017 0.0011 -0.0017 -0.0001 -0.0109 -0.0001 0.0171 -0.0010 0.0022 -0.0015 25. (1.99249) LP ( 1) O 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.9031 0.0148 0.0072 0.0006 0.4286 0.0073 0.0026 0.0002 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0191 0.0004 -0.0099 0.0001 0.0000 0.0000 0.0000 0.0000 26. (1.98859) LP ( 2) O 3 s( 78.54%)p 0.27( 21.45%)d 0.00( 0.01%) -0.0001 0.8862 0.0034 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.4630 0.0104 0.0022 0.0037 -0.0053 0.0014 -0.0000 0.0000 0.0000 -0.0000 -0.0040 0.0010 -0.0081 -0.0003 27. (1.97799) LP ( 1) O 4 s( 51.51%)p 0.94( 48.46%)d 0.00( 0.03%) -0.0001 0.7174 0.0227 -0.0014 -0.0000 0.6537 0.0116 0.0028 0.0020 -0.1337 -0.0033 0.0028 -0.0025 0.1981 -0.0049 -0.0028 0.0038 0.0088 -0.0004 -0.0056 -0.0011 0.0033 0.0002 -0.0074 0.0005 0.0096 -0.0025 28. (1.94412) LP ( 2) O 4 s( 9.05%)p10.04( 90.91%)d 0.00( 0.04%) -0.0001 0.3008 0.0051 0.0031 0.0000 -0.5706 -0.0121 -0.0085 0.0014 -0.6889 -0.0157 -0.0100 -0.0003 0.3292 0.0048 0.0014 0.0008 -0.0017 0.0011 0.0017 0.0001 0.0109 0.0001 0.0171 -0.0010 0.0022 -0.0015 29. (0.00519) RY*( 1) C 1 s( 4.34%)p18.41( 79.97%)d 3.61( 15.69%) 0.0000 -0.0165 0.2037 0.0356 0.0200 -0.0240 0.6943 -0.0906 0.0261 -0.0168 -0.4162 -0.1818 -0.0201 -0.0201 -0.3062 -0.0789 0.0280 0.0786 0.1067 -0.2207 0.0628 -0.1962 0.0382 0.1904 0.0413 -0.0826 -0.0444 30. (0.00442) RY*( 2) C 1 s( 15.28%)p 4.44( 67.79%)d 1.11( 16.93%) -0.0000 0.0194 0.3770 0.1003 -0.0143 -0.0386 0.2942 -0.1393 0.0506 0.0078 0.1612 -0.0270 0.0028 0.0310 0.7202 0.1334 -0.0601 0.0040 0.0650 -0.0082 0.0002 0.2391 -0.0495 0.0882 -0.0592 -0.3009 0.0595 31. (0.00270) RY*( 3) C 1 s( 11.15%)p 3.51( 39.16%)d 4.46( 49.69%) -0.0000 0.0087 0.3323 -0.0193 -0.0246 -0.0126 -0.5067 -0.0092 0.1053 -0.0050 -0.1124 -0.1360 -0.0507 -0.0093 0.0639 -0.2762 -0.0962 0.0281 -0.0279 -0.6481 0.1232 -0.0929 -0.0373 0.1950 0.0705 -0.0607 0.0584 32. (0.00203) RY*( 4) C 1 s( 13.72%)p 5.55( 76.17%)d 0.74( 10.11%) 0.0000 0.0109 0.3702 0.0041 -0.0017 -0.0281 0.0209 -0.1910 0.0813 0.0058 0.6778 0.0462 -0.0546 0.0144 -0.5000 0.0435 -0.0258 0.1158 -0.0541 0.0799 0.0316 -0.0320 -0.0544 0.0796 0.0885 -0.2433 -0.0029 33. (0.00126) RY*( 5) C 1 s( 10.84%)p 4.91( 53.26%)d 3.31( 35.90%) 0.0000 -0.0122 0.2427 -0.2221 0.0018 -0.0070 -0.1091 -0.0917 -0.0674 0.0123 -0.4120 0.4742 -0.0239 0.0084 -0.1619 0.2928 -0.0192 0.0493 -0.3233 -0.0310 -0.1055 0.2045 -0.2112 -0.1494 -0.1692 -0.2755 -0.1630 34. (0.00075) RY*( 6) C 1 s( 7.64%)p 2.12( 16.19%)d 9.97( 76.17%) 0.0000 -0.0108 -0.0663 0.2673 0.0219 -0.0041 -0.2193 0.1427 0.0716 0.0038 -0.1708 -0.1688 -0.0304 0.0314 0.0518 0.1518 -0.0549 0.0217 0.0043 0.2934 -0.1538 -0.5688 -0.0992 0.0681 0.0405 -0.5567 0.0430 35. (0.00068) RY*( 7) C 1 s( 52.91%)p 0.24( 12.48%)d 0.65( 34.60%) -0.0000 0.0036 -0.4561 0.5666 -0.0043 0.0044 0.0507 -0.2110 0.0793 -0.0032 0.0561 0.0908 0.0969 -0.0045 -0.0734 -0.1472 0.1534 0.0097 -0.0865 -0.2862 0.1301 0.2648 -0.2178 -0.0761 -0.0034 -0.2922 -0.1757 36. (0.00042) RY*( 8) C 1 s( 22.11%)p 0.40( 8.91%)d 3.12( 68.98%) -0.0000 0.0005 0.3082 0.3551 0.0091 -0.0014 -0.1122 0.0738 -0.0019 -0.0062 -0.1410 -0.0539 -0.0456 -0.0014 -0.1888 -0.0528 0.0879 -0.1088 0.4281 0.1603 -0.0945 0.1947 -0.4175 -0.1260 -0.2950 0.1920 0.3287 37. (0.00035) RY*( 9) C 1 s( 20.58%)p 1.87( 38.52%)d 1.99( 40.90%) 0.0000 -0.0041 0.3248 0.3147 -0.0355 -0.0063 0.0123 0.0517 0.2574 0.0124 -0.0492 0.3650 -0.1272 -0.0031 0.1236 -0.1941 0.3335 0.0187 -0.0780 0.1036 0.1333 -0.2605 0.2736 -0.3731 0.1786 0.1793 -0.1674 38. (0.00025) RY*(10) C 1 s( 0.63%)p82.06( 51.53%)d76.20( 47.84%) -0.0000 0.0026 0.0012 0.0595 0.0522 0.0065 0.0311 0.3414 0.1020 -0.0146 0.0792 -0.0339 -0.3790 -0.0007 -0.0503 0.4071 0.2602 -0.5720 -0.0533 -0.1501 0.0974 0.0707 -0.0491 0.2725 0.0709 0.0394 -0.1677 39. (0.00018) RY*(11) C 1 s( 4.27%)p10.41( 44.52%)d11.98( 51.20%) -0.0000 -0.0040 0.1401 0.1517 -0.0099 -0.0059 -0.1666 0.1226 0.1872 -0.0127 -0.2057 -0.1628 0.4826 0.0015 -0.1292 0.1948 0.1038 0.1010 -0.1060 0.2526 0.3101 0.3624 0.3069 0.2539 0.1780 -0.0296 0.0899 40. (0.00007) RY*(12) C 1 s( 2.27%)p31.17( 70.86%)d11.82( 26.87%) 41. (0.00007) RY*(13) C 1 s( 0.17%)p99.99( 47.21%)d99.99( 52.62%) 42. (0.00005) RY*(14) C 1 s( 1.19%)p11.59( 13.76%)d71.66( 85.05%) 43. (0.00003) RY*(15) C 1 s( 4.70%)p 4.48( 21.07%)d15.78( 74.23%) 44. (0.00002) RY*(16) C 1 s( 10.51%)p 5.40( 56.74%)d 3.12( 32.75%) 45. (0.00003) RY*(17) C 1 s( 8.02%)p 5.35( 42.90%)d 6.12( 49.08%) 46. (0.00000) RY*(18) C 1 s( 1.87%)p 9.84( 18.39%)d42.66( 79.74%) 47. (0.00000) RY*(19) C 1 s( 97.87%)p 0.02( 1.94%)d 0.00( 0.19%) 48. (0.00000) RY*(20) C 1 s( 2.03%)p 7.92( 16.09%)d40.29( 81.88%) 49. (0.00000) RY*(21) C 1 s( 0.03%)p99.99( 54.05%)d99.99( 45.92%) 50. (0.00000) RY*(22) C 1 s( 7.79%)p 8.88( 69.13%)d 2.96( 23.08%) 51. (0.00307) RY*( 1) O 2 s( 27.62%)p 2.39( 66.16%)d 0.22( 6.22%) -0.0000 0.0065 0.5221 -0.0601 -0.0005 0.0304 -0.6874 0.2684 0.0139 -0.0179 -0.2123 -0.1128 0.0095 0.0023 -0.2272 -0.0708 0.0342 0.0177 -0.0138 -0.1085 -0.0298 0.0953 -0.0181 0.1553 0.0093 -0.1227 -0.0178 52. (0.00215) RY*( 2) O 2 s( 13.42%)p 5.04( 67.64%)d 1.41( 18.94%) -0.0000 0.0050 0.3646 0.0355 -0.0005 0.0127 0.0373 -0.0329 0.0022 -0.0245 0.7770 -0.1417 -0.0198 0.0013 0.2164 0.0416 0.0182 0.0343 -0.0297 -0.1532 0.0164 0.3600 0.0129 -0.1339 0.0213 -0.1243 -0.0039 53. (0.00103) RY*( 3) O 2 s( 34.57%)p 0.79( 27.18%)d 1.11( 38.25%) -0.0000 0.0045 0.5824 -0.0799 -0.0098 0.0283 0.3177 -0.1215 -0.0540 -0.0353 -0.2892 -0.0494 0.0598 0.0211 0.1340 0.2060 0.0260 0.2486 0.0047 -0.2093 -0.0049 -0.2068 0.0031 -0.2682 0.0768 0.3952 0.0087 54. (0.00068) RY*( 4) O 2 s( 8.39%)p 0.92( 7.70%)d10.00( 83.91%) -0.0000 0.0061 0.2806 0.0718 -0.0057 0.0079 0.1364 0.0119 0.0128 -0.0284 -0.0519 -0.0108 -0.0142 0.0105 0.2316 0.0201 -0.0074 -0.3052 0.0263 0.5766 -0.0362 0.2369 0.0308 0.4893 -0.0646 0.3324 -0.0147 55. (0.00028) RY*( 5) O 2 s( 19.98%)p 3.35( 66.86%)d 0.66( 13.16%) -0.0000 0.0052 -0.0706 0.4413 -0.0081 0.0075 -0.3345 -0.1304 0.0658 -0.0274 -0.0577 0.3323 -0.1522 0.0274 0.6050 -0.1054 0.1408 0.1454 -0.1103 -0.2082 0.0404 -0.0954 -0.1027 0.0902 -0.0755 0.1177 -0.0770 56. (0.00022) RY*( 6) O 2 s( 21.52%)p 2.41( 51.86%)d 1.24( 26.63%) 0.0000 -0.0164 0.2208 0.4072 -0.0197 -0.0129 -0.0419 -0.1788 0.0643 0.0237 0.2233 0.3785 -0.1087 -0.0344 -0.4618 0.2119 0.1251 -0.3449 0.0368 0.1203 0.0102 -0.3225 -0.0667 -0.1448 0.0100 0.0268 -0.0331 57. (0.00011) RY*( 7) O 2 s( 10.02%)p 6.70( 67.10%)d 2.28( 22.89%) -0.0000 0.0126 0.2930 -0.1191 -0.0025 0.0136 0.2514 -0.0987 0.0223 -0.0114 -0.0821 0.3152 -0.0187 -0.0155 0.0063 -0.6967 0.0715 0.0945 -0.0716 0.2103 -0.0005 -0.0361 -0.1047 -0.1113 -0.0745 -0.3746 0.0031 58. (0.00006) RY*( 8) O 2 s( 2.67%)p13.91( 37.20%)d22.48( 60.12%) 59. (0.00003) RY*( 9) O 2 s( 18.83%)p 1.70( 31.99%)d 2.61( 49.18%) 60. (0.00001) RY*(10) O 2 s( 9.54%)p 8.63( 82.34%)d 0.85( 8.12%) 61. (0.00000) RY*(11) O 2 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.08%) 62. (0.00000) RY*(12) O 2 s( 8.56%)p10.48( 89.65%)d 0.21( 1.79%) 63. (0.00000) RY*(13) O 2 s( 3.56%)p23.77( 84.64%)d 3.31( 11.80%) 64. (0.00000) RY*(14) O 2 s( 0.11%)p54.58( 5.73%)d99.99( 94.16%) 65. (0.00001) RY*(15) O 2 s( 7.60%)p 8.70( 66.12%)d 3.46( 26.29%) 66. (0.00000) RY*(16) O 2 s( 1.40%)p 0.58( 0.82%)d69.65( 97.78%) 67. (0.00000) RY*(17) O 2 s( 0.45%)p99.99( 91.46%)d18.05( 8.09%) 68. (0.00000) RY*(18) O 2 s( 6.15%)p 0.82( 5.06%)d14.45( 88.79%) 69. (0.00001) RY*(19) O 2 s( 0.79%)p19.40( 15.27%)d99.99( 83.95%) 70. (0.00000) RY*(20) O 2 s( 0.74%)p 1.22( 0.90%)d99.99( 98.35%) 71. (0.00001) RY*(21) O 2 s( 3.10%)p 9.88( 30.67%)d21.34( 66.23%) 72. (0.00000) RY*(22) O 2 s( 0.85%)p 4.95( 4.20%)d99.99( 94.95%) 73. (0.00189) RY*( 1) O 3 s( 6.97%)p 4.47( 31.13%)d 8.88( 61.90%) -0.0000 0.0070 0.2638 0.0041 -0.0051 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0099 0.5492 -0.0905 0.0383 0.4049 -0.0085 -0.0000 -0.0000 0.0000 0.0000 0.3562 -0.0108 0.5727 -0.0054 74. (0.00156) RY*( 2) O 3 s( 0.00%)p 1.00( 71.17%)d 0.41( 28.83%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0174 0.7780 -0.1513 -0.0127 -0.0340 -0.0159 -0.2809 0.0526 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5334 -0.0209 0.0568 -0.0075 -0.0000 -0.0000 0.0000 0.0000 75. (0.00094) RY*( 3) O 3 s( 0.04%)p99.99( 7.71%)d99.99( 92.25%) 0.0000 -0.0052 0.0020 0.0200 -0.0009 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0039 0.1811 0.2081 -0.0309 0.4729 -0.0286 -0.0000 -0.0000 0.0000 0.0000 -0.8335 0.0093 0.0438 -0.0356 76. (0.00093) RY*( 4) O 3 s( 0.00%)p 1.00( 68.36%)d 0.46( 31.64%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0326 0.0427 -0.1765 0.0241 0.0675 0.7704 0.2231 -0.0343 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0222 0.0082 0.5617 -0.0162 0.0000 0.0000 0.0000 -0.0000 77. (0.00055) RY*( 5) O 3 s( 55.06%)p 0.46( 25.19%)d 0.36( 19.75%) 0.0000 -0.0099 -0.4256 0.6077 -0.0049 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0049 0.4778 0.0480 -0.1459 -0.4148 -0.0193 -0.0000 0.0000 0.0000 -0.0000 -0.0914 -0.0198 0.0997 -0.0800 78. (0.00047) RY*( 6) O 3 s( 0.00%)p 1.00( 73.86%)d 0.35( 26.14%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0004 0.3592 -0.2400 0.0857 -0.0100 -0.4979 0.5199 -0.1620 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.3529 -0.0338 0.3511 0.1114 -0.0000 0.0000 -0.0000 -0.0000 79. (0.00016) RY*( 7) O 3 s( 11.20%)p 6.46( 72.37%)d 1.47( 16.43%) 0.0000 -0.0130 0.3236 -0.0831 -0.0142 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0207 -0.0374 0.8484 -0.0451 -0.3260 0.0087 0.0000 0.0000 0.0000 -0.0000 0.0333 0.0093 0.2346 -0.0410 80. (0.00004) RY*( 8) O 3 s( 42.63%)p 0.65( 27.73%)d 0.70( 29.64%) 81. (0.00003) RY*( 9) O 3 s( 0.00%)p 1.00( 66.41%)d 0.51( 33.59%) 82. (0.00001) RY*(10) O 3 s( 9.73%)p 4.25( 41.33%)d 5.03( 48.94%) 83. (0.00000) RY*(11) O 3 s( 0.00%)p 1.00( 96.06%)d 0.04( 3.94%) 84. (0.00000) RY*(12) O 3 s( 9.97%)p 7.78( 77.54%)d 1.25( 12.49%) 85. (0.00000) RY*(13) O 3 s( 99.97%)p 0.00( 0.02%)d 0.00( 0.01%) 86. (0.00000) RY*(14) O 3 s( 0.22%)p 0.82( 0.18%)d99.99( 99.60%) 87. (0.00000) RY*(15) O 3 s( 0.00%)p 1.00( 42.09%)d 1.38( 57.91%) 88. (0.00000) RY*(16) O 3 s( 0.00%)p 1.00( 5.81%)d16.22( 94.19%) 89. (0.00001) RY*(17) O 3 s( 61.91%)p 0.26( 16.24%)d 0.35( 21.85%) 90. (0.00000) RY*(18) O 3 s( 0.00%)p 1.00( 2.41%)d40.53( 97.59%) 91. (0.00000) RY*(19) O 3 s( 0.00%)p 1.00( 97.46%)d 0.03( 2.54%) 92. (0.00000) RY*(20) O 3 s( 0.35%)p 0.31( 0.11%)d99.99( 99.55%) 93. (0.00000) RY*(21) O 3 s( 0.00%)p 1.00( 76.75%)d 0.30( 23.25%) 94. (0.00000) RY*(22) O 3 s( 1.98%)p 0.32( 0.63%)d49.29( 97.40%) 95. (0.00307) RY*( 1) O 4 s( 27.62%)p 2.39( 66.16%)d 0.22( 6.22%) 0.0000 0.0065 0.5221 -0.0601 -0.0005 -0.0304 0.6874 -0.2684 -0.0139 0.0179 0.2123 0.1128 -0.0095 0.0023 -0.2272 -0.0708 0.0342 0.0177 -0.0138 0.1085 0.0298 -0.0953 0.0181 0.1553 0.0093 -0.1227 -0.0178 96. (0.00215) RY*( 2) O 4 s( 13.42%)p 5.04( 67.64%)d 1.41( 18.94%) 0.0000 0.0050 0.3646 0.0355 -0.0005 -0.0127 -0.0373 0.0329 -0.0022 0.0245 -0.7770 0.1417 0.0198 0.0013 0.2164 0.0416 0.0182 0.0343 -0.0297 0.1532 -0.0164 -0.3600 -0.0129 -0.1339 0.0213 -0.1243 -0.0039 97. (0.00103) RY*( 3) O 4 s( 34.57%)p 0.79( 27.18%)d 1.11( 38.25%) 0.0000 0.0045 0.5824 -0.0799 -0.0098 -0.0283 -0.3177 0.1215 0.0540 0.0353 0.2892 0.0494 -0.0598 0.0211 0.1340 0.2060 0.0260 0.2486 0.0047 0.2093 0.0049 0.2068 -0.0031 -0.2682 0.0768 0.3952 0.0087 98. (0.00068) RY*( 4) O 4 s( 8.39%)p 0.92( 7.70%)d10.00( 83.91%) 0.0000 0.0061 0.2806 0.0718 -0.0057 -0.0079 -0.1364 -0.0119 -0.0128 0.0284 0.0519 0.0108 0.0142 0.0105 0.2316 0.0201 -0.0074 -0.3052 0.0263 -0.5766 0.0362 -0.2369 -0.0308 0.4893 -0.0646 0.3324 -0.0147 99. (0.00028) RY*( 5) O 4 s( 19.98%)p 3.35( 66.86%)d 0.66( 13.16%) 0.0000 0.0052 -0.0706 0.4413 -0.0081 -0.0075 0.3345 0.1304 -0.0658 0.0274 0.0577 -0.3323 0.1522 0.0274 0.6050 -0.1054 0.1408 0.1454 -0.1103 0.2082 -0.0404 0.0954 0.1027 0.0902 -0.0755 0.1177 -0.0770 100. (0.00022) RY*( 6) O 4 s( 21.52%)p 2.41( 51.86%)d 1.24( 26.63%) -0.0000 -0.0164 0.2208 0.4072 -0.0197 0.0129 0.0419 0.1788 -0.0643 -0.0237 -0.2233 -0.3785 0.1087 -0.0344 -0.4618 0.2119 0.1251 -0.3449 0.0368 -0.1203 -0.0102 0.3225 0.0667 -0.1448 0.0100 0.0268 -0.0331 101. (0.00011) RY*( 7) O 4 s( 10.02%)p 6.70( 67.10%)d 2.28( 22.89%) 0.0000 0.0126 0.2930 -0.1191 -0.0025 -0.0136 -0.2514 0.0987 -0.0223 0.0114 0.0821 -0.3152 0.0187 -0.0155 0.0063 -0.6967 0.0715 0.0945 -0.0716 -0.2103 0.0005 0.0361 0.1047 -0.1113 -0.0745 -0.3746 0.0031 102. (0.00006) RY*( 8) O 4 s( 2.67%)p13.91( 37.20%)d22.48( 60.12%) 103. (0.00003) RY*( 9) O 4 s( 18.83%)p 1.70( 31.99%)d 2.61( 49.18%) 104. (0.00001) RY*(10) O 4 s( 9.54%)p 8.63( 82.34%)d 0.85( 8.12%) 105. (0.00000) RY*(11) O 4 s( 99.83%)p 0.00( 0.08%)d 0.00( 0.08%) 106. (0.00000) RY*(12) O 4 s( 8.56%)p10.48( 89.65%)d 0.21( 1.79%) 107. (0.00000) RY*(13) O 4 s( 3.56%)p23.77( 84.64%)d 3.31( 11.80%) 108. (0.00000) RY*(14) O 4 s( 0.11%)p54.58( 5.73%)d99.99( 94.16%) 109. (0.00001) RY*(15) O 4 s( 7.60%)p 8.70( 66.12%)d 3.46( 26.29%) 110. (0.00000) RY*(16) O 4 s( 1.40%)p 0.58( 0.82%)d69.65( 97.78%) 111. (0.00000) RY*(17) O 4 s( 0.45%)p99.99( 91.46%)d18.05( 8.09%) 112. (0.00000) RY*(18) O 4 s( 6.15%)p 0.82( 5.06%)d14.45( 88.79%) 113. (0.00001) RY*(19) O 4 s( 0.79%)p19.40( 15.27%)d99.99( 83.95%) 114. (0.00000) RY*(20) O 4 s( 0.74%)p 1.22( 0.90%)d99.99( 98.35%) 115. (0.00001) RY*(21) O 4 s( 3.10%)p 9.88( 30.67%)d21.34( 66.23%) 116. (0.00000) RY*(22) O 4 s( 0.85%)p 4.95( 4.20%)d99.99( 94.95%) 117. (0.00519) RY*( 1) C 5 s( 4.34%)p18.41( 79.97%)d 3.61( 15.69%) 0.0000 -0.0165 0.2037 0.0356 0.0200 0.0240 -0.6943 0.0906 -0.0261 0.0168 0.4162 0.1818 0.0201 -0.0201 -0.3062 -0.0789 0.0280 0.0786 0.1067 0.2207 -0.0628 0.1962 -0.0382 0.1904 0.0413 -0.0826 -0.0444 118. (0.00442) RY*( 2) C 5 s( 15.28%)p 4.44( 67.79%)d 1.11( 16.93%) -0.0000 0.0194 0.3770 0.1003 -0.0143 0.0386 -0.2942 0.1393 -0.0506 -0.0078 -0.1612 0.0270 -0.0028 0.0310 0.7202 0.1334 -0.0601 0.0040 0.0650 0.0082 -0.0002 -0.2391 0.0495 0.0882 -0.0592 -0.3009 0.0595 119. (0.00270) RY*( 3) C 5 s( 11.15%)p 3.51( 39.16%)d 4.46( 49.69%) -0.0000 0.0087 0.3323 -0.0193 -0.0246 0.0126 0.5067 0.0092 -0.1053 0.0050 0.1124 0.1360 0.0507 -0.0093 0.0639 -0.2762 -0.0962 0.0281 -0.0279 0.6481 -0.1232 0.0929 0.0373 0.1950 0.0705 -0.0607 0.0584 120. (0.00203) RY*( 4) C 5 s( 13.72%)p 5.55( 76.17%)d 0.74( 10.11%) 0.0000 0.0109 0.3702 0.0041 -0.0017 0.0281 -0.0209 0.1910 -0.0813 -0.0058 -0.6778 -0.0462 0.0546 0.0144 -0.5000 0.0435 -0.0258 0.1158 -0.0541 -0.0799 -0.0316 0.0320 0.0544 0.0796 0.0885 -0.2433 -0.0029 121. (0.00126) RY*( 5) C 5 s( 10.84%)p 4.91( 53.26%)d 3.31( 35.90%) 0.0000 -0.0122 0.2427 -0.2221 0.0018 0.0070 0.1091 0.0917 0.0674 -0.0123 0.4120 -0.4742 0.0239 0.0084 -0.1619 0.2928 -0.0192 0.0493 -0.3233 0.0310 0.1055 -0.2045 0.2112 -0.1494 -0.1692 -0.2755 -0.1630 122. (0.00075) RY*( 6) C 5 s( 7.64%)p 2.12( 16.19%)d 9.97( 76.17%) 0.0000 -0.0108 -0.0663 0.2673 0.0219 0.0041 0.2193 -0.1427 -0.0716 -0.0038 0.1708 0.1688 0.0304 0.0314 0.0518 0.1518 -0.0549 0.0217 0.0043 -0.2934 0.1538 0.5688 0.0992 0.0681 0.0405 -0.5567 0.0430 123. (0.00068) RY*( 7) C 5 s( 52.91%)p 0.24( 12.48%)d 0.65( 34.60%) -0.0000 0.0036 -0.4561 0.5666 -0.0043 -0.0044 -0.0507 0.2110 -0.0793 0.0032 -0.0561 -0.0908 -0.0969 -0.0045 -0.0734 -0.1472 0.1534 0.0097 -0.0865 0.2862 -0.1301 -0.2648 0.2178 -0.0761 -0.0034 -0.2922 -0.1757 124. (0.00042) RY*( 8) C 5 s( 22.11%)p 0.40( 8.91%)d 3.12( 68.98%) -0.0000 0.0005 0.3082 0.3551 0.0091 0.0014 0.1122 -0.0738 0.0019 0.0062 0.1410 0.0539 0.0456 -0.0014 -0.1888 -0.0528 0.0879 -0.1088 0.4281 -0.1603 0.0945 -0.1947 0.4175 -0.1260 -0.2950 0.1920 0.3287 125. (0.00035) RY*( 9) C 5 s( 20.58%)p 1.87( 38.52%)d 1.99( 40.90%) 0.0000 -0.0041 0.3248 0.3147 -0.0355 0.0063 -0.0123 -0.0517 -0.2574 -0.0124 0.0492 -0.3650 0.1272 -0.0031 0.1236 -0.1941 0.3335 0.0187 -0.0780 -0.1036 -0.1333 0.2605 -0.2736 -0.3731 0.1786 0.1793 -0.1674 126. (0.00025) RY*(10) C 5 s( 0.63%)p82.06( 51.53%)d76.20( 47.84%) -0.0000 0.0026 0.0012 0.0595 0.0522 -0.0065 -0.0311 -0.3414 -0.1020 0.0146 -0.0792 0.0339 0.3790 -0.0007 -0.0503 0.4071 0.2602 -0.5720 -0.0533 0.1501 -0.0974 -0.0707 0.0491 0.2725 0.0709 0.0394 -0.1677 127. (0.00018) RY*(11) C 5 s( 4.27%)p10.41( 44.52%)d11.98( 51.20%) -0.0000 -0.0040 0.1401 0.1517 -0.0099 0.0059 0.1666 -0.1226 -0.1872 0.0127 0.2057 0.1628 -0.4826 0.0015 -0.1292 0.1948 0.1038 0.1010 -0.1060 -0.2526 -0.3101 -0.3624 -0.3069 0.2539 0.1780 -0.0296 0.0899 128. (0.00007) RY*(12) C 5 s( 2.27%)p31.17( 70.86%)d11.82( 26.87%) 129. (0.00007) RY*(13) C 5 s( 0.17%)p99.99( 47.21%)d99.99( 52.62%) 130. (0.00005) RY*(14) C 5 s( 1.19%)p11.59( 13.76%)d71.66( 85.05%) 131. (0.00003) RY*(15) C 5 s( 4.70%)p 4.48( 21.07%)d15.78( 74.23%) 132. (0.00002) RY*(16) C 5 s( 10.51%)p 5.40( 56.74%)d 3.12( 32.75%) 133. (0.00003) RY*(17) C 5 s( 8.02%)p 5.35( 42.90%)d 6.12( 49.08%) 134. (0.00000) RY*(18) C 5 s( 1.87%)p 9.84( 18.39%)d42.66( 79.74%) 135. (0.00000) RY*(19) C 5 s( 97.87%)p 0.02( 1.94%)d 0.00( 0.19%) 136. (0.00000) RY*(20) C 5 s( 2.03%)p 7.92( 16.09%)d40.29( 81.88%) 137. (0.00000) RY*(21) C 5 s( 0.03%)p99.99( 54.05%)d99.99( 45.92%) 138. (0.00000) RY*(22) C 5 s( 7.79%)p 8.88( 69.13%)d 2.96( 23.08%) 139. (0.00185) RY*( 1) H 6 s( 99.14%)p 0.01( 0.86%) -0.0055 0.9957 -0.0007 0.0213 0.0253 -0.0865 140. (0.00017) RY*( 2) H 6 s( 8.03%)p11.46( 91.97%) -0.0048 0.0118 0.2830 -0.0171 0.8775 0.3866 141. (0.00012) RY*( 3) H 6 s( 91.50%)p 0.09( 8.50%) 0.0004 -0.0070 0.9565 0.0704 -0.2440 -0.1430 142. (0.00009) RY*( 4) H 6 s( 0.27%)p99.99( 99.73%) 143. (0.00004) RY*( 5) H 6 s( 1.11%)p89.45( 98.89%) 144. (0.00290) RY*( 1) C 7 s( 22.23%)p 3.22( 71.53%)d 0.28( 6.24%) 0.0000 0.0059 0.4689 0.0482 -0.0077 0.0204 -0.2478 0.1390 -0.0149 0.0047 -0.5350 -0.0479 0.0054 -0.0102 -0.5869 -0.0238 0.0137 -0.0165 -0.0260 0.0246 0.0135 -0.1112 0.1634 -0.0576 -0.1134 -0.0144 0.0724 145. (0.00257) RY*( 2) C 7 s( 0.29%)p99.99( 96.54%)d10.82( 3.17%) -0.0000 0.0043 -0.0084 0.0530 -0.0059 -0.0004 0.1991 -0.0081 0.0210 0.0149 -0.7457 -0.0365 -0.0135 -0.0027 0.6052 -0.0337 0.0001 -0.0783 -0.0258 0.0648 -0.0122 0.0041 0.0230 -0.0065 -0.0630 -0.0306 -0.1227 146. (0.00068) RY*( 3) C 7 s( 24.33%)p 2.08( 50.71%)d 1.03( 24.95%) 0.0000 0.0010 0.3856 -0.3076 -0.0052 0.0054 0.5294 -0.1668 -0.0781 -0.0112 0.1640 -0.3716 0.1173 -0.0052 0.0127 -0.0196 0.1161 0.0283 -0.0014 0.0379 -0.0832 -0.3494 0.2054 0.2520 -0.0866 0.0162 -0.0697 147. (0.00033) RY*( 4) C 7 s( 30.32%)p 0.90( 27.35%)d 1.40( 42.33%) 0.0000 0.0005 0.0033 0.5501 -0.0230 -0.0021 -0.0908 -0.1944 0.3377 -0.0094 0.0126 -0.1140 -0.0488 -0.0028 0.0125 0.2211 -0.2208 0.0170 -0.0013 -0.3230 0.1178 -0.2128 0.0643 0.4868 -0.0560 0.0910 -0.0837 148. (0.00024) RY*( 5) C 7 s( 3.40%)p18.25( 62.14%)d10.12( 34.45%) 0.0000 0.0063 -0.0601 0.1738 -0.0133 0.0082 0.5642 -0.2793 0.0054 -0.0069 -0.1223 0.2049 -0.0055 -0.0304 -0.3447 -0.2196 -0.0018 -0.1675 0.0846 -0.3338 0.0492 0.2564 -0.1240 -0.0836 0.1362 -0.2952 -0.0409 149. (0.00020) RY*( 6) C 7 s( 11.90%)p 3.67( 43.73%)d 3.73( 44.37%) -0.0000 0.0084 -0.1421 0.3080 0.0622 0.0049 0.2799 0.1563 -0.1746 -0.0129 -0.0335 0.1023 0.0011 0.0108 -0.1948 0.4498 0.2277 -0.2194 0.1214 0.4315 -0.2942 0.1073 -0.0670 0.1868 -0.0780 0.2249 -0.0214 150. (0.00011) RY*( 7) C 7 s( 13.66%)p 0.81( 11.00%)d 5.52( 75.34%) -0.0000 0.0041 0.3235 0.1777 0.0173 -0.0061 0.2073 -0.0084 -0.1084 -0.0012 0.0036 0.0827 -0.0237 -0.0092 0.0475 0.2058 -0.0555 0.6108 -0.3843 -0.0532 0.0241 0.1915 -0.1714 -0.1868 0.2098 0.2888 -0.0289 151. (0.00007) RY*( 8) C 7 s( 24.30%)p 2.04( 49.48%)d 1.08( 26.22%) 152. (0.00007) RY*( 9) C 7 s( 6.54%)p 4.74( 31.04%)d 9.54( 62.42%) 153. (0.00005) RY*(10) C 7 s( 5.16%)p11.06( 56.99%)d 7.34( 37.85%) 154. (0.00003) RY*(11) C 7 s( 3.13%)p16.12( 50.42%)d14.85( 46.45%) 155. (0.00000) RY*(12) C 7 s( 6.93%)p12.26( 84.90%)d 1.18( 8.18%) 156. (0.00001) RY*(13) C 7 s( 1.43%)p43.15( 61.59%)d25.91( 36.98%) 157. (0.00000) RY*(14) C 7 s( 0.42%)p 2.86( 1.20%)d99.99( 98.39%) 158. (0.00000) RY*(15) C 7 s( 0.48%)p99.99( 86.08%)d28.26( 13.44%) 159. (0.00000) RY*(16) C 7 s( 0.58%)p 5.67( 3.27%)d99.99( 96.16%) 160. (0.00001) RY*(17) C 7 s( 29.00%)p 0.33( 9.54%)d 2.12( 61.46%) 161. (0.00000) RY*(18) C 7 s( 3.01%)p 1.09( 3.27%)d31.17( 93.72%) 162. (0.00001) RY*(19) C 7 s( 12.00%)p 6.98( 83.73%)d 0.36( 4.27%) 163. (0.00000) RY*(20) C 7 s( 1.59%)p 5.21( 8.26%)d56.87( 90.16%) 164. (0.00000) RY*(21) C 7 s( 98.66%)p 0.01( 1.13%)d 0.00( 0.21%) 165. (0.00000) RY*(22) C 7 s( 0.66%)p 9.85( 6.50%)d99.99( 92.84%) 166. (0.00063) RY*( 1) H 8 s( 95.70%)p 0.04( 4.30%) -0.0031 0.9782 0.0069 -0.0439 -0.0103 0.2025 167. (0.00016) RY*( 2) H 8 s( 47.86%)p 1.09( 52.14%) 0.0004 -0.0686 0.6884 -0.6330 0.2938 0.1853 168. (0.00011) RY*( 3) H 8 s( 4.88%)p19.51( 95.12%) 0.0017 0.0062 0.2207 -0.2353 -0.9366 -0.1366 169. (0.00007) RY*( 4) H 8 s( 48.07%)p 1.08( 51.93%) 170. (0.00002) RY*( 5) H 8 s( 3.52%)p27.40( 96.48%) 171. (0.00179) RY*( 1) H 9 s( 99.84%)p 0.00( 0.16%) -0.0029 0.9992 -0.0003 -0.0390 -0.0063 -0.0009 172. (0.00014) RY*( 2) H 9 s( 9.35%)p 9.70( 90.65%) -0.0016 -0.0077 0.3057 -0.3194 0.6670 0.5997 173. (0.00010) RY*( 3) H 9 s( 75.15%)p 0.33( 24.85%) 0.0070 0.0185 0.8667 0.4831 -0.0917 -0.0822 174. (0.00010) RY*( 4) H 9 s( 0.11%)p99.99( 99.89%) 0.0010 0.0006 0.0335 -0.0690 0.6395 -0.7650 175. (0.00004) RY*( 5) H 9 s( 15.57%)p 5.42( 84.43%) 176. (0.00078) RY*( 1) H 10 s( 98.49%)p 0.02( 1.51%) -0.0024 0.9924 0.0005 -0.0503 0.1100 0.0218 177. (0.00013) RY*( 2) H 10 s( 58.80%)p 0.70( 41.20%) 0.0002 -0.0334 0.7661 -0.5064 -0.0117 0.3942 178. (0.00012) RY*( 3) H 10 s( 2.27%)p43.06( 97.73%) 0.0040 0.0366 0.1461 -0.4142 -0.3571 -0.8235 179. (0.00008) RY*( 4) H 10 s( 31.81%)p 2.14( 68.19%) 180. (0.00004) RY*( 5) H 10 s( 8.66%)p10.55( 91.34%) 181. (0.00290) RY*( 1) C 11 s( 22.23%)p 3.22( 71.53%)d 0.28( 6.24%) 0.0000 0.0059 0.4689 0.0482 -0.0077 -0.0204 0.2478 -0.1390 0.0149 -0.0047 0.5350 0.0479 -0.0054 -0.0102 -0.5869 -0.0238 0.0137 -0.0165 -0.0260 -0.0246 -0.0135 0.1112 -0.1634 -0.0576 -0.1134 -0.0144 0.0724 182. (0.00257) RY*( 2) C 11 s( 0.29%)p99.99( 96.54%)d10.82( 3.17%) -0.0000 0.0043 -0.0084 0.0530 -0.0059 0.0004 -0.1991 0.0081 -0.0210 -0.0149 0.7457 0.0365 0.0135 -0.0027 0.6052 -0.0337 0.0001 -0.0783 -0.0258 -0.0648 0.0122 -0.0041 -0.0230 -0.0065 -0.0630 -0.0306 -0.1227 183. (0.00068) RY*( 3) C 11 s( 24.33%)p 2.08( 50.71%)d 1.03( 24.95%) 0.0000 0.0010 0.3856 -0.3076 -0.0052 -0.0054 -0.5294 0.1668 0.0781 0.0112 -0.1640 0.3716 -0.1173 -0.0052 0.0127 -0.0196 0.1161 0.0283 -0.0014 -0.0379 0.0832 0.3494 -0.2054 0.2520 -0.0866 0.0162 -0.0697 184. (0.00033) RY*( 4) C 11 s( 30.32%)p 0.90( 27.35%)d 1.40( 42.33%) 0.0000 0.0005 0.0033 0.5501 -0.0230 0.0021 0.0908 0.1944 -0.3377 0.0094 -0.0126 0.1140 0.0488 -0.0028 0.0125 0.2211 -0.2208 0.0170 -0.0013 0.3230 -0.1178 0.2128 -0.0643 0.4868 -0.0560 0.0910 -0.0837 185. (0.00024) RY*( 5) C 11 s( 3.40%)p18.25( 62.14%)d10.12( 34.45%) 0.0000 0.0063 -0.0601 0.1738 -0.0133 -0.0082 -0.5642 0.2793 -0.0054 0.0069 0.1223 -0.2049 0.0055 -0.0304 -0.3447 -0.2196 -0.0018 -0.1675 0.0846 0.3338 -0.0492 -0.2564 0.1240 -0.0836 0.1362 -0.2952 -0.0409 186. (0.00020) RY*( 6) C 11 s( 11.90%)p 3.67( 43.73%)d 3.73( 44.37%) -0.0000 0.0084 -0.1421 0.3080 0.0622 -0.0049 -0.2799 -0.1563 0.1746 0.0129 0.0335 -0.1023 -0.0011 0.0108 -0.1948 0.4498 0.2277 -0.2194 0.1214 -0.4315 0.2942 -0.1073 0.0670 0.1868 -0.0780 0.2249 -0.0214 187. (0.00011) RY*( 7) C 11 s( 13.66%)p 0.81( 11.00%)d 5.52( 75.34%) -0.0000 0.0041 0.3235 0.1777 0.0173 0.0061 -0.2073 0.0084 0.1084 0.0012 -0.0036 -0.0827 0.0237 -0.0092 0.0475 0.2058 -0.0555 0.6108 -0.3843 0.0532 -0.0241 -0.1915 0.1714 -0.1868 0.2098 0.2888 -0.0289 188. (0.00007) RY*( 8) C 11 s( 24.30%)p 2.04( 49.48%)d 1.08( 26.22%) 189. (0.00007) RY*( 9) C 11 s( 6.54%)p 4.74( 31.04%)d 9.54( 62.42%) 190. (0.00005) RY*(10) C 11 s( 5.16%)p11.06( 56.99%)d 7.34( 37.85%) 191. (0.00003) RY*(11) C 11 s( 3.13%)p16.12( 50.42%)d14.85( 46.45%) 192. (0.00000) RY*(12) C 11 s( 6.93%)p12.26( 84.90%)d 1.18( 8.18%) 193. (0.00001) RY*(13) C 11 s( 1.43%)p43.15( 61.59%)d25.91( 36.98%) 194. (0.00000) RY*(14) C 11 s( 0.42%)p 2.86( 1.20%)d99.99( 98.39%) 195. (0.00000) RY*(15) C 11 s( 0.48%)p99.99( 86.08%)d28.26( 13.44%) 196. (0.00000) RY*(16) C 11 s( 0.58%)p 5.67( 3.27%)d99.99( 96.16%) 197. (0.00001) RY*(17) C 11 s( 29.00%)p 0.33( 9.54%)d 2.12( 61.46%) 198. (0.00000) RY*(18) C 11 s( 3.01%)p 1.09( 3.27%)d31.17( 93.72%) 199. (0.00001) RY*(19) C 11 s( 12.00%)p 6.98( 83.73%)d 0.36( 4.27%) 200. (0.00000) RY*(20) C 11 s( 1.59%)p 5.21( 8.26%)d56.87( 90.16%) 201. (0.00000) RY*(21) C 11 s( 98.66%)p 0.01( 1.13%)d 0.00( 0.21%) 202. (0.00000) RY*(22) C 11 s( 0.66%)p 9.85( 6.50%)d99.99( 92.84%) 203. (0.00078) RY*( 1) H 12 s( 98.49%)p 0.02( 1.51%) -0.0024 0.9924 0.0005 0.0503 -0.1100 0.0218 204. (0.00013) RY*( 2) H 12 s( 58.80%)p 0.70( 41.20%) 0.0002 -0.0334 0.7661 0.5064 0.0117 0.3942 205. (0.00012) RY*( 3) H 12 s( 2.27%)p43.06( 97.73%) 0.0040 0.0366 0.1461 0.4142 0.3571 -0.8235 206. (0.00008) RY*( 4) H 12 s( 31.81%)p 2.14( 68.19%) 207. (0.00004) RY*( 5) H 12 s( 8.66%)p10.55( 91.34%) 208. (0.00063) RY*( 1) H 13 s( 95.70%)p 0.04( 4.30%) -0.0031 0.9782 0.0069 0.0439 0.0103 0.2025 209. (0.00016) RY*( 2) H 13 s( 47.86%)p 1.09( 52.14%) 0.0004 -0.0686 0.6884 0.6330 -0.2938 0.1853 210. (0.00011) RY*( 3) H 13 s( 4.88%)p19.51( 95.12%) 0.0017 0.0062 0.2207 0.2353 0.9366 -0.1366 211. (0.00007) RY*( 4) H 13 s( 48.07%)p 1.08( 51.93%) 212. (0.00002) RY*( 5) H 13 s( 3.52%)p27.40( 96.48%) 213. (0.00179) RY*( 1) H 14 s( 99.84%)p 0.00( 0.16%) -0.0029 0.9992 -0.0003 0.0390 0.0063 -0.0009 214. (0.00014) RY*( 2) H 14 s( 9.35%)p 9.70( 90.65%) -0.0016 -0.0077 0.3057 0.3194 -0.6670 0.5997 215. (0.00010) RY*( 3) H 14 s( 75.15%)p 0.33( 24.85%) 0.0070 0.0185 0.8667 -0.4831 0.0917 -0.0822 216. (0.00010) RY*( 4) H 14 s( 0.11%)p99.99( 99.89%) 0.0010 0.0006 0.0335 0.0690 -0.6395 -0.7650 217. (0.00004) RY*( 5) H 14 s( 15.57%)p 5.42( 84.43%) 218. (0.00185) RY*( 1) H 15 s( 99.14%)p 0.01( 0.86%) -0.0055 0.9957 -0.0007 -0.0213 -0.0253 -0.0865 219. (0.00017) RY*( 2) H 15 s( 8.03%)p11.46( 91.97%) -0.0048 0.0118 0.2830 0.0171 -0.8775 0.3866 220. (0.00012) RY*( 3) H 15 s( 91.50%)p 0.09( 8.50%) 0.0004 -0.0070 0.9565 -0.0704 0.2440 -0.1430 221. (0.00009) RY*( 4) H 15 s( 0.27%)p99.99( 99.73%) 222. (0.00004) RY*( 5) H 15 s( 1.11%)p89.45( 98.89%) 223. (0.03744) BD*( 1) C 1 - O 2 ( 67.89%) 0.8240* C 1 s( 18.34%)p 4.44( 81.37%)d 0.02( 0.29%) -0.0001 0.4273 -0.0265 0.0064 -0.0011 -0.3035 0.0061 0.0024 0.0046 0.2044 -0.0273 0.0026 0.0010 0.8234 -0.0305 0.0004 -0.0051 -0.0057 -0.0019 -0.0243 -0.0126 -0.0007 0.0166 -0.0022 0.0068 0.0412 0.0093 ( 32.11%) -0.5666* O 2 s( 29.77%)p 2.36( 70.15%)d 0.00( 0.07%) -0.0000 0.5451 -0.0236 0.0023 0.0002 0.3373 0.0021 -0.0032 -0.0001 -0.1588 -0.0117 0.0056 0.0016 -0.7497 0.0106 0.0163 -0.0015 -0.0103 0.0007 -0.0175 -0.0027 0.0128 0.0016 0.0005 0.0014 0.0118 0.0027 224. (0.04326) BD*( 1) C 1 - C 5 ( 50.00%) 0.7071* C 1 s( 27.33%)p 2.65( 72.54%)d 0.00( 0.13%) -0.0004 -0.5227 -0.0022 0.0078 0.0003 -0.0039 0.0031 0.0017 0.0045 0.8496 0.0045 -0.0106 -0.0010 0.0583 -0.0007 -0.0047 0.0019 -0.0034 0.0009 -0.0069 0.0046 0.0084 -0.0053 0.0297 -0.0023 0.0143 0.0015 ( 50.00%) -0.7071* C 5 s( 27.33%)p 2.65( 72.54%)d 0.00( 0.13%) -0.0004 -0.5227 -0.0022 0.0078 0.0003 0.0039 -0.0031 -0.0017 -0.0045 -0.8496 -0.0045 0.0106 0.0010 0.0583 -0.0007 -0.0047 0.0019 -0.0034 0.0009 0.0069 -0.0046 -0.0084 0.0053 0.0297 -0.0023 0.0143 0.0015 225. (0.01213) BD*( 1) C 1 - C 11 ( 48.57%) 0.6969* C 1 s( 30.27%)p 2.30( 69.66%)d 0.00( 0.07%) 0.0001 -0.5498 0.0206 0.0007 -0.0002 0.4921 0.0091 -0.0036 0.0009 -0.3746 0.0146 -0.0017 0.0016 0.5602 0.0034 -0.0070 -0.0003 0.0112 0.0020 -0.0208 0.0002 0.0079 0.0035 -0.0053 -0.0007 0.0037 -0.0043 ( 51.43%) -0.7172* C 11 s( 28.85%)p 2.46( 71.02%)d 0.00( 0.13%) -0.0005 -0.5368 -0.0181 -0.0004 -0.0005 -0.4946 0.0124 0.0089 0.0005 0.3736 0.0020 -0.0102 -0.0024 -0.5704 0.0126 0.0090 0.0010 0.0170 -0.0017 -0.0247 0.0016 0.0171 0.0000 -0.0036 -0.0000 -0.0080 0.0017 226. (0.03712) BD*( 1) C 1 - H 15 ( 40.18%) 0.6339* C 1 s( 24.12%)p 3.14( 75.78%)d 0.00( 0.10%) 0.0001 -0.4903 -0.0288 -0.0051 -0.0006 -0.8136 -0.0220 -0.0063 -0.0045 -0.3071 0.0064 -0.0043 -0.0028 0.0294 0.0045 0.0019 0.0022 -0.0133 -0.0051 0.0036 -0.0013 0.0010 0.0004 -0.0183 -0.0049 0.0205 -0.0014 ( 59.82%) -0.7734* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0048 0.0004 0.0195 0.0067 0.0019 227. (0.06031) BD*( 1) O 2 - O 3 ( 50.12%) 0.7080* O 2 s( 9.96%)p 9.02( 89.86%)d 0.02( 0.19%) -0.0000 0.3113 -0.0513 -0.0027 -0.0004 0.3613 0.0004 -0.0083 -0.0032 -0.6909 0.0203 0.0097 0.0043 0.5355 -0.0578 0.0030 -0.0007 -0.0295 0.0011 0.0118 0.0023 -0.0217 -0.0021 -0.0154 -0.0002 -0.0115 -0.0009 ( 49.88%) -0.7062* O 3 s( 10.71%)p 8.31( 89.02%)d 0.02( 0.27%) 0.0000 0.3271 -0.0093 -0.0055 -0.0001 -0.3020 0.0230 0.0018 -0.0003 0.6363 -0.0408 -0.0041 0.0007 -0.6258 -0.0108 0.0107 0.0031 -0.0173 0.0011 0.0178 0.0016 -0.0369 -0.0031 -0.0135 0.0009 0.0220 -0.0019 228. (0.06031) BD*( 1) O 3 - O 4 ( 49.88%) 0.7062* O 3 s( 10.71%)p 8.31( 89.02%)d 0.02( 0.27%) 0.0000 0.3271 -0.0093 -0.0055 -0.0001 0.3020 -0.0230 -0.0018 0.0003 -0.6363 0.0408 0.0041 -0.0007 -0.6258 -0.0108 0.0107 0.0031 -0.0173 0.0011 -0.0178 -0.0016 0.0369 0.0031 -0.0135 0.0009 0.0220 -0.0019 ( 50.12%) -0.7080* O 4 s( 9.96%)p 9.02( 89.86%)d 0.02( 0.19%) -0.0000 0.3113 -0.0513 -0.0027 -0.0004 -0.3613 -0.0004 0.0083 0.0032 0.6909 -0.0203 -0.0097 -0.0043 0.5355 -0.0578 0.0030 -0.0007 -0.0295 0.0011 -0.0118 -0.0023 0.0217 0.0021 -0.0154 -0.0002 -0.0115 -0.0009 229. (0.03744) BD*( 1) O 4 - C 5 ( 32.11%) 0.5666* O 4 s( 29.77%)p 2.36( 70.15%)d 0.00( 0.07%) 0.0000 -0.5451 0.0236 -0.0023 -0.0002 0.3373 0.0021 -0.0032 -0.0001 -0.1588 -0.0117 0.0056 0.0016 0.7497 -0.0106 -0.0163 0.0015 0.0103 -0.0007 -0.0175 -0.0027 0.0128 0.0016 -0.0005 -0.0014 -0.0118 -0.0027 ( 67.89%) -0.8240* C 5 s( 18.34%)p 4.44( 81.37%)d 0.02( 0.29%) 0.0001 -0.4273 0.0265 -0.0064 0.0011 -0.3035 0.0061 0.0024 0.0046 0.2044 -0.0273 0.0026 0.0010 -0.8234 0.0305 -0.0004 0.0051 0.0057 0.0019 -0.0243 -0.0126 -0.0007 0.0166 0.0022 -0.0068 -0.0412 -0.0093 230. (0.03712) BD*( 1) C 5 - H 6 ( 40.18%) 0.6339* C 5 s( 24.12%)p 3.14( 75.78%)d 0.00( 0.10%) -0.0001 0.4903 0.0288 0.0051 0.0006 -0.8136 -0.0220 -0.0063 -0.0045 -0.3071 0.0064 -0.0043 -0.0028 -0.0294 -0.0045 -0.0019 -0.0022 0.0133 0.0051 0.0036 -0.0013 0.0010 0.0004 0.0183 0.0049 -0.0205 0.0014 ( 59.82%) -0.7734* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0048 -0.0004 0.0195 0.0067 -0.0019 231. (0.01213) BD*( 1) C 5 - C 7 ( 48.57%) 0.6969* C 5 s( 30.27%)p 2.30( 69.66%)d 0.00( 0.07%) 0.0001 -0.5498 0.0206 0.0007 -0.0002 -0.4921 -0.0091 0.0036 -0.0009 0.3746 -0.0146 0.0017 -0.0016 0.5602 0.0034 -0.0070 -0.0003 0.0112 0.0020 0.0208 -0.0002 -0.0079 -0.0035 -0.0053 -0.0007 0.0037 -0.0043 ( 51.43%) -0.7172* C 7 s( 28.85%)p 2.46( 71.02%)d 0.00( 0.13%) -0.0005 -0.5368 -0.0181 -0.0004 -0.0005 0.4946 -0.0124 -0.0089 -0.0005 -0.3736 -0.0020 0.0102 0.0024 -0.5704 0.0126 0.0090 0.0010 0.0170 -0.0017 0.0247 -0.0016 -0.0171 -0.0000 -0.0036 -0.0000 -0.0080 0.0017 232. (0.00470) BD*( 1) C 7 - H 8 ( 39.66%) 0.6298* C 7 s( 23.27%)p 3.29( 76.63%)d 0.00( 0.10%) -0.0001 0.4824 -0.0053 -0.0013 -0.0002 -0.2971 -0.0133 0.0020 -0.0006 0.1508 0.0106 -0.0016 -0.0001 -0.8093 0.0050 -0.0044 -0.0004 -0.0094 0.0036 0.0202 0.0013 -0.0108 -0.0001 0.0037 -0.0006 0.0191 0.0046 ( 60.34%) -0.7768* H 8 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0002 0.0002 0.0045 -0.0015 0.0153 233. (0.00812) BD*( 1) C 7 - H 9 ( 39.34%) 0.6272* C 7 s( 24.06%)p 3.15( 75.85%)d 0.00( 0.09%) 0.0000 -0.4904 0.0080 0.0000 0.0001 -0.8154 0.0029 -0.0030 -0.0010 -0.3014 -0.0154 0.0002 0.0001 -0.0490 -0.0111 0.0016 0.0002 -0.0191 -0.0016 -0.0037 -0.0014 -0.0069 0.0040 -0.0166 -0.0036 0.0133 0.0028 ( 60.66%) -0.7789* H 9 s( 99.97%)p 0.00( 0.03%) -0.9999 -0.0022 -0.0002 0.0158 0.0044 0.0009 234. (0.00558) BD*( 1) C 7 - H 10 ( 39.05%) 0.6249* C 7 s( 23.82%)p 3.19( 76.09%)d 0.00( 0.09%) -0.0001 0.4880 -0.0035 0.0014 -0.0000 0.0185 -0.0101 0.0018 -0.0003 -0.8632 -0.0077 -0.0064 -0.0004 0.1231 0.0106 -0.0025 -0.0000 0.0026 -0.0011 -0.0039 0.0036 -0.0097 -0.0008 -0.0258 -0.0026 -0.0112 -0.0031 ( 60.95%) -0.7807* H 10 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0007 0.0001 -0.0009 0.0156 -0.0014 235. (0.00558) BD*( 1) C 11 - H 12 ( 39.05%) 0.6249* C 11 s( 23.82%)p 3.19( 76.09%)d 0.00( 0.09%) 0.0001 -0.4880 0.0035 -0.0014 0.0000 0.0185 -0.0101 0.0018 -0.0003 -0.8632 -0.0077 -0.0064 -0.0004 -0.1231 -0.0106 0.0025 0.0000 -0.0026 0.0011 -0.0039 0.0036 -0.0097 -0.0008 0.0258 0.0026 0.0112 0.0031 ( 60.95%) -0.7807* H 12 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0007 -0.0001 -0.0009 0.0156 0.0014 236. (0.00470) BD*( 1) C 11 - H 13 ( 39.66%) 0.6298* C 11 s( 23.27%)p 3.29( 76.63%)d 0.00( 0.10%) -0.0001 0.4824 -0.0053 -0.0013 -0.0002 0.2971 0.0133 -0.0020 0.0006 -0.1508 -0.0106 0.0016 0.0001 -0.8093 0.0050 -0.0044 -0.0004 -0.0094 0.0036 -0.0202 -0.0013 0.0108 0.0001 0.0037 -0.0006 0.0191 0.0046 ( 60.34%) -0.7768* H 13 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0002 0.0002 -0.0045 0.0015 0.0153 237. (0.00812) BD*( 1) C 11 - H 14 ( 39.34%) 0.6272* C 11 s( 24.06%)p 3.15( 75.85%)d 0.00( 0.09%) -0.0000 0.4904 -0.0080 -0.0000 -0.0001 -0.8154 0.0029 -0.0030 -0.0010 -0.3014 -0.0154 0.0002 0.0001 0.0490 0.0111 -0.0016 -0.0002 0.0191 0.0016 -0.0037 -0.0014 -0.0069 0.0040 0.0166 0.0036 -0.0133 -0.0028 ( 60.66%) -0.7789* H 14 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0022 0.0002 0.0158 0.0044 -0.0009 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 - O 2 24.9 152.0 23.5 148.1 2.1 152.7 334.1 2.6 2. BD ( 1) C 1 - C 5 90.0 270.0 93.7 269.6 3.7 93.7 89.6 3.7 4. BD ( 1) C 1 - H 15 93.6 19.3 92.4 20.0 1.4 -- -- -- 5. BD ( 1) O 2 - O 3 53.1 296.8 57.2 298.1 4.2 133.6 115.1 6.9 6. BD ( 1) O 3 - O 4 126.9 296.8 133.6 295.1 6.9 57.2 118.1 4.2 7. BD ( 1) O 4 - C 5 155.1 152.0 152.7 154.1 2.6 23.5 328.1 2.1 8. BD ( 1) C 5 - H 6 93.6 199.3 92.4 200.0 1.4 -- -- -- 23. LP ( 1) O 2 -- -- 74.1 168.5 -- -- -- -- 24. LP ( 2) O 2 -- -- 70.1 50.5 -- -- -- -- 25. LP ( 1) O 3 -- -- 90.0 25.4 -- -- -- -- 27. LP ( 1) O 4 -- -- 74.1 348.5 -- -- -- -- 28. LP ( 2) O 4 -- -- 70.1 230.5 -- -- -- -- 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 - O 2 /227. BD*( 1) O 2 - O 3 0.56 0.89 0.020 1. BD ( 1) C 1 - O 2 /228. BD*( 1) O 3 - O 4 0.57 0.89 0.020 1. BD ( 1) C 1 - O 2 /229. BD*( 1) O 4 - C 5 1.31 1.11 0.034 1. BD ( 1) C 1 - O 2 /231. BD*( 1) C 5 - C 7 1.89 1.21 0.043 1. BD ( 1) C 1 - O 2 /236. BD*( 1) C 11 - H 13 1.11 1.22 0.033 2. BD ( 1) C 1 - C 5 / 52. RY*( 2) O 2 0.76 1.58 0.031 2. BD ( 1) C 1 - C 5 / 96. RY*( 2) O 4 0.76 1.58 0.031 2. BD ( 1) C 1 - C 5 /145. RY*( 2) C 7 0.86 1.27 0.030 2. BD ( 1) C 1 - C 5 /182. RY*( 2) C 11 0.86 1.27 0.030 2. BD ( 1) C 1 - C 5 /225. BD*( 1) C 1 - C 11 1.07 1.01 0.029 2. BD ( 1) C 1 - C 5 /227. BD*( 1) O 2 - O 3 0.87 0.69 0.022 2. BD ( 1) C 1 - C 5 /228. BD*( 1) O 3 - O 4 0.87 0.69 0.022 2. BD ( 1) C 1 - C 5 /231. BD*( 1) C 5 - C 7 1.07 1.01 0.029 2. BD ( 1) C 1 - C 5 /234. BD*( 1) C 7 - H 10 1.33 1.03 0.033 2. BD ( 1) C 1 - C 5 /235. BD*( 1) C 11 - H 12 1.33 1.03 0.033 3. BD ( 1) C 1 - C 11 / 51. RY*( 1) O 2 0.69 1.53 0.029 3. BD ( 1) C 1 - C 11 /117. RY*( 1) C 5 0.60 1.57 0.027 3. BD ( 1) C 1 - C 11 /224. BD*( 1) C 1 - C 5 0.84 1.00 0.026 3. BD ( 1) C 1 - C 11 /227. BD*( 1) O 2 - O 3 2.46 0.70 0.037 3. BD ( 1) C 1 - C 11 /229. BD*( 1) O 4 - C 5 1.02 0.91 0.027 4. BD ( 1) C 1 - H 15 / 51. RY*( 1) O 2 0.56 1.41 0.025 4. BD ( 1) C 1 - H 15 /117. RY*( 1) C 5 0.64 1.45 0.027 4. BD ( 1) C 1 - H 15 /181. RY*( 1) C 11 0.63 1.37 0.026 4. BD ( 1) C 1 - H 15 /229. BD*( 1) O 4 - C 5 0.59 0.79 0.019 4. BD ( 1) C 1 - H 15 /230. BD*( 1) C 5 - H 6 2.42 0.89 0.042 4. BD ( 1) C 1 - H 15 /237. BD*( 1) C 11 - H 14 2.55 0.91 0.043 5. BD ( 1) O 2 - O 3 / 29. RY*( 1) C 1 0.70 1.65 0.030 5. BD ( 1) O 2 - O 3 /225. BD*( 1) C 1 - C 11 1.90 1.09 0.041 5. BD ( 1) O 2 - O 3 /228. BD*( 1) O 3 - O 4 0.96 0.77 0.025 5. BD ( 1) O 2 - O 3 /231. BD*( 1) C 5 - C 7 0.60 1.09 0.023 6. BD ( 1) O 3 - O 4 /117. RY*( 1) C 5 0.70 1.65 0.030 6. BD ( 1) O 3 - O 4 /225. BD*( 1) C 1 - C 11 0.60 1.09 0.023 6. BD ( 1) O 3 - O 4 /227. BD*( 1) O 2 - O 3 0.96 0.77 0.025 6. BD ( 1) O 3 - O 4 /231. BD*( 1) C 5 - C 7 1.90 1.09 0.041 7. BD ( 1) O 4 - C 5 /223. BD*( 1) C 1 - O 2 1.31 1.11 0.034 7. BD ( 1) O 4 - C 5 /225. BD*( 1) C 1 - C 11 1.89 1.21 0.043 7. BD ( 1) O 4 - C 5 /227. BD*( 1) O 2 - O 3 0.57 0.89 0.020 7. BD ( 1) O 4 - C 5 /228. BD*( 1) O 3 - O 4 0.56 0.89 0.020 7. BD ( 1) O 4 - C 5 /232. BD*( 1) C 7 - H 8 1.11 1.22 0.033 8. BD ( 1) C 5 - H 6 / 29. RY*( 1) C 1 0.64 1.45 0.027 8. BD ( 1) C 5 - H 6 / 95. RY*( 1) O 4 0.56 1.41 0.025 8. BD ( 1) C 5 - H 6 /144. RY*( 1) C 7 0.63 1.37 0.026 8. BD ( 1) C 5 - H 6 /223. BD*( 1) C 1 - O 2 0.59 0.79 0.019 8. BD ( 1) C 5 - H 6 /226. BD*( 1) C 1 - H 15 2.42 0.89 0.042 8. BD ( 1) C 5 - H 6 /233. BD*( 1) C 7 - H 9 2.55 0.91 0.043 9. BD ( 1) C 5 - C 7 / 29. RY*( 1) C 1 0.60 1.57 0.027 9. BD ( 1) C 5 - C 7 / 95. RY*( 1) O 4 0.69 1.53 0.029 9. BD ( 1) C 5 - C 7 /223. BD*( 1) C 1 - O 2 1.02 0.91 0.027 9. BD ( 1) C 5 - C 7 /224. BD*( 1) C 1 - C 5 0.84 1.00 0.026 9. BD ( 1) C 5 - C 7 /228. BD*( 1) O 3 - O 4 2.46 0.70 0.037 10. BD ( 1) C 7 - H 8 /229. BD*( 1) O 4 - C 5 4.25 0.79 0.052 11. BD ( 1) C 7 - H 9 /120. RY*( 4) C 5 1.00 1.48 0.034 11. BD ( 1) C 7 - H 9 /229. BD*( 1) O 4 - C 5 0.63 0.78 0.020 11. BD ( 1) C 7 - H 9 /230. BD*( 1) C 5 - H 6 2.84 0.89 0.045 12. BD ( 1) C 7 - H 10 /224. BD*( 1) C 1 - C 5 2.99 0.87 0.046 12. BD ( 1) C 7 - H 10 /229. BD*( 1) O 4 - C 5 0.82 0.78 0.023 13. BD ( 1) C 11 - H 12 /223. BD*( 1) C 1 - O 2 0.82 0.78 0.023 13. BD ( 1) C 11 - H 12 /224. BD*( 1) C 1 - C 5 2.99 0.87 0.046 14. BD ( 1) C 11 - H 13 /223. BD*( 1) C 1 - O 2 4.25 0.79 0.052 15. BD ( 1) C 11 - H 14 / 32. RY*( 4) C 1 1.00 1.48 0.034 15. BD ( 1) C 11 - H 14 /223. BD*( 1) C 1 - O 2 0.63 0.78 0.020 15. BD ( 1) C 11 - H 14 /226. BD*( 1) C 1 - H 15 2.84 0.89 0.045 16. CR ( 1) C 1 /185. RY*( 5) C 11 0.51 10.93 0.066 16. CR ( 1) C 1 /223. BD*( 1) C 1 - O 2 0.91 10.38 0.088 17. CR ( 1) O 2 / 29. RY*( 1) C 1 0.61 19.93 0.099 17. CR ( 1) O 2 / 30. RY*( 2) C 1 1.20 19.89 0.138 17. CR ( 1) O 2 /227. BD*( 1) O 2 - O 3 0.66 19.06 0.101 19. CR ( 1) O 4 /117. RY*( 1) C 5 0.61 19.93 0.099 19. CR ( 1) O 4 /118. RY*( 2) C 5 1.20 19.89 0.138 19. CR ( 1) O 4 /228. BD*( 1) O 3 - O 4 0.66 19.06 0.101 20. CR ( 1) C 5 /148. RY*( 5) C 7 0.51 10.93 0.066 20. CR ( 1) C 5 /229. BD*( 1) O 4 - C 5 0.91 10.38 0.088 21. CR ( 1) C 7 /120. RY*( 4) C 5 1.03 11.00 0.095 22. CR ( 1) C 11 / 32. RY*( 4) C 1 1.03 11.00 0.095 23. LP ( 1) O 2 / 30. RY*( 2) C 1 2.33 1.53 0.054 23. LP ( 1) O 2 / 31. RY*( 3) C 1 0.88 1.86 0.036 23. LP ( 1) O 2 /226. BD*( 1) C 1 - H 15 1.33 1.03 0.033 23. LP ( 1) O 2 /228. BD*( 1) O 3 - O 4 1.42 0.71 0.029 24. LP ( 2) O 2 / 29. RY*( 1) C 1 1.11 1.31 0.034 24. LP ( 2) O 2 / 30. RY*( 2) C 1 0.51 1.26 0.023 24. LP ( 2) O 2 /224. BD*( 1) C 1 - C 5 2.77 0.74 0.040 24. LP ( 2) O 2 /226. BD*( 1) C 1 - H 15 5.57 0.76 0.058 24. LP ( 2) O 2 /228. BD*( 1) O 3 - O 4 2.55 0.43 0.030 25. LP ( 1) O 3 / 54. RY*( 4) O 2 0.59 2.08 0.031 25. LP ( 1) O 3 / 98. RY*( 4) O 4 0.59 2.08 0.031 26. LP ( 2) O 3 /223. BD*( 1) C 1 - O 2 2.28 1.09 0.045 26. LP ( 2) O 3 /229. BD*( 1) O 4 - C 5 2.28 1.09 0.045 27. LP ( 1) O 4 /118. RY*( 2) C 5 2.33 1.53 0.054 27. LP ( 1) O 4 /119. RY*( 3) C 5 0.88 1.86 0.036 27. LP ( 1) O 4 /227. BD*( 1) O 2 - O 3 1.42 0.71 0.029 27. LP ( 1) O 4 /230. BD*( 1) C 5 - H 6 1.33 1.03 0.033 28. LP ( 2) O 4 /117. RY*( 1) C 5 1.11 1.31 0.034 28. LP ( 2) O 4 /118. RY*( 2) C 5 0.51 1.26 0.023 28. LP ( 2) O 4 /224. BD*( 1) C 1 - C 5 2.77 0.74 0.040 28. LP ( 2) O 4 /227. BD*( 1) O 2 - O 3 2.55 0.43 0.030 28. LP ( 2) O 4 /230. BD*( 1) C 5 - H 6 5.57 0.76 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H8O3) 1. BD ( 1) C 1 - O 2 1.98383 -0.84612 231(v),229(v),236(v),228(v) 227(g) 2. BD ( 1) C 1 - C 5 1.96649 -0.64239 234(v),235(v),225(g),231(g) 227(v),228(v),145(v),182(v) 52(v),96(v) 3. BD ( 1) C 1 - C 11 1.97415 -0.65223 227(v),229(v),224(g),51(v) 117(v) 4. BD ( 1) C 1 - H 15 1.97755 -0.52664 237(v),230(v),117(v),181(v) 229(v),51(v) 5. BD ( 1) O 2 - O 3 1.98586 -0.72667 225(v),228(g),29(v),231(r) 6. BD ( 1) O 3 - O 4 1.98586 -0.72667 231(v),227(g),117(v),225(r) 7. BD ( 1) O 4 - C 5 1.98383 -0.84612 225(v),223(v),232(v),227(v) 228(g) 8. BD ( 1) C 5 - H 6 1.97755 -0.52664 233(v),226(v),29(v),144(v) 223(v),95(v) 9. BD ( 1) C 5 - C 7 1.97415 -0.65223 228(v),223(v),224(g),95(v) 29(v) 10. BD ( 1) C 7 - H 8 1.98001 -0.52417 229(v) 11. BD ( 1) C 7 - H 9 1.98781 -0.52268 230(v),120(v),229(v) 12. BD ( 1) C 7 - H 10 1.98635 -0.52128 224(v),229(v) 13. BD ( 1) C 11 - H 12 1.98635 -0.52128 224(v),223(v) 14. BD ( 1) C 11 - H 13 1.98001 -0.52417 223(v) 15. BD ( 1) C 11 - H 14 1.98781 -0.52268 226(v),32(v),223(v) 16. CR ( 1) C 1 1.99915 -10.11901 223(g),185(v) 17. CR ( 1) O 2 1.99977 -19.01228 30(v),227(g),29(v) 18. CR ( 1) O 3 1.99991 -19.10319 19. CR ( 1) O 4 1.99977 -19.01228 118(v),228(g),117(v) 20. CR ( 1) C 5 1.99915 -10.11901 229(g),148(v) 21. CR ( 1) C 7 1.99928 -10.04513 120(v) 22. CR ( 1) C 11 1.99928 -10.04513 32(v) 23. LP ( 1) O 2 1.97799 -0.66082 30(v),228(v),226(v),31(v) 24. LP ( 2) O 2 1.94412 -0.39043 226(v),224(v),228(v),29(v) 30(v) 25. LP ( 1) O 3 1.99249 -0.34242 54(v),98(v) 26. LP ( 2) O 3 1.98859 -0.82755 223(v),229(v) 27. LP ( 1) O 4 1.97799 -0.66082 118(v),227(v),230(v),119(v) 28. LP ( 2) O 4 1.94412 -0.39043 230(v),224(v),227(v),117(v) 118(v) 29. RY*( 1) C 1 0.00519 0.92234 30. RY*( 2) C 1 0.00442 0.87274 31. RY*( 3) C 1 0.00270 1.20127 32. RY*( 4) C 1 0.00203 0.95431 33. RY*( 5) C 1 0.00126 1.35919 34. RY*( 6) C 1 0.00075 1.47741 35. RY*( 7) C 1 0.00068 1.50867 36. RY*( 8) C 1 0.00042 2.12478 37. RY*( 9) C 1 0.00035 1.77960 38. RY*( 10) C 1 0.00025 1.76486 39. RY*( 11) C 1 0.00018 2.67790 40. RY*( 12) C 1 0.00007 1.76005 41. RY*( 13) C 1 0.00007 1.51435 42. RY*( 14) C 1 0.00005 2.38874 43. RY*( 15) C 1 0.00003 2.81803 44. RY*( 16) C 1 0.00002 2.35473 45. RY*( 17) C 1 0.00003 2.09958 46. RY*( 18) C 1 0.00000 3.31046 47. RY*( 19) C 1 0.00000 22.59243 48. RY*( 20) C 1 0.00000 2.01913 49. RY*( 21) C 1 0.00000 2.37779 50. RY*( 22) C 1 0.00000 2.21633 51. RY*( 1) O 2 0.00307 0.87914 52. RY*( 2) O 2 0.00215 0.94240 53. RY*( 3) O 2 0.00103 1.41822 54. RY*( 4) O 2 0.00068 1.73723 55. RY*( 5) O 2 0.00028 1.91070 56. RY*( 6) O 2 0.00022 1.55081 57. RY*( 7) O 2 0.00011 1.66015 58. RY*( 8) O 2 0.00006 2.51743 59. RY*( 9) O 2 0.00003 2.70279 60. RY*( 10) O 2 0.00001 1.22818 61. RY*( 11) O 2 0.00000 49.44130 62. RY*( 12) O 2 0.00000 4.33620 63. RY*( 13) O 2 0.00000 4.52784 64. RY*( 14) O 2 0.00000 6.54345 65. RY*( 15) O 2 0.00001 1.34300 66. RY*( 16) O 2 0.00000 6.78565 67. RY*( 17) O 2 0.00000 4.71433 68. RY*( 18) O 2 0.00000 6.23630 69. RY*( 19) O 2 0.00001 2.18617 70. RY*( 20) O 2 0.00000 6.75427 71. RY*( 21) O 2 0.00001 1.78524 72. RY*( 22) O 2 0.00000 6.85477 73. RY*( 1) O 3 0.00189 1.61118 74. RY*( 2) O 3 0.00156 1.09119 75. RY*( 3) O 3 0.00094 1.70056 76. RY*( 4) O 3 0.00093 1.15480 77. RY*( 5) O 3 0.00055 1.57917 78. RY*( 6) O 3 0.00047 1.75171 79. RY*( 7) O 3 0.00016 1.11367 80. RY*( 8) O 3 0.00004 2.37255 81. RY*( 9) O 3 0.00003 1.77990 82. RY*( 10) O 3 0.00001 2.02227 83. RY*( 11) O 3 0.00000 4.71906 84. RY*( 12) O 3 0.00000 4.11161 85. RY*( 13) O 3 0.00000 49.40544 86. RY*( 14) O 3 0.00000 6.74596 87. RY*( 15) O 3 0.00000 1.53361 88. RY*( 16) O 3 0.00000 6.45258 89. RY*( 17) O 3 0.00001 1.47980 90. RY*( 18) O 3 0.00000 6.93261 91. RY*( 19) O 3 0.00000 4.79070 92. RY*( 20) O 3 0.00000 6.76944 93. RY*( 21) O 3 0.00000 0.99491 94. RY*( 22) O 3 0.00000 6.59938 95. RY*( 1) O 4 0.00307 0.87914 96. RY*( 2) O 4 0.00215 0.94240 97. RY*( 3) O 4 0.00103 1.41822 98. RY*( 4) O 4 0.00068 1.73723 99. RY*( 5) O 4 0.00028 1.91070 100. RY*( 6) O 4 0.00022 1.55081 101. RY*( 7) O 4 0.00011 1.66015 102. RY*( 8) O 4 0.00006 2.51743 103. RY*( 9) O 4 0.00003 2.70279 104. RY*( 10) O 4 0.00001 1.22818 105. RY*( 11) O 4 0.00000 49.44130 106. RY*( 12) O 4 0.00000 4.33620 107. RY*( 13) O 4 0.00000 4.52784 108. RY*( 14) O 4 0.00000 6.54345 109. RY*( 15) O 4 0.00001 1.34300 110. RY*( 16) O 4 0.00000 6.78565 111. RY*( 17) O 4 0.00000 4.71433 112. RY*( 18) O 4 0.00000 6.23630 113. RY*( 19) O 4 0.00001 2.18617 114. RY*( 20) O 4 0.00000 6.75427 115. RY*( 21) O 4 0.00001 1.78524 116. RY*( 22) O 4 0.00000 6.85477 117. RY*( 1) C 5 0.00519 0.92234 118. RY*( 2) C 5 0.00442 0.87274 119. RY*( 3) C 5 0.00270 1.20127 120. RY*( 4) C 5 0.00203 0.95431 121. RY*( 5) C 5 0.00126 1.35919 122. RY*( 6) C 5 0.00075 1.47741 123. RY*( 7) C 5 0.00068 1.50867 124. RY*( 8) C 5 0.00042 2.12478 125. RY*( 9) C 5 0.00035 1.77960 126. RY*( 10) C 5 0.00025 1.76486 127. RY*( 11) C 5 0.00018 2.67790 128. RY*( 12) C 5 0.00007 1.76005 129. RY*( 13) C 5 0.00007 1.51435 130. RY*( 14) C 5 0.00005 2.38874 131. RY*( 15) C 5 0.00003 2.81803 132. RY*( 16) C 5 0.00002 2.35473 133. RY*( 17) C 5 0.00003 2.09958 134. RY*( 18) C 5 0.00000 3.31046 135. RY*( 19) C 5 0.00000 22.59243 136. RY*( 20) C 5 0.00000 2.01913 137. RY*( 21) C 5 0.00000 2.37779 138. RY*( 22) C 5 0.00000 2.21633 139. RY*( 1) H 6 0.00185 0.90845 140. RY*( 2) H 6 0.00017 2.26706 141. RY*( 3) H 6 0.00012 2.02088 142. RY*( 4) H 6 0.00009 2.73597 143. RY*( 5) H 6 0.00004 2.32083 144. RY*( 1) C 7 0.00290 0.83982 145. RY*( 2) C 7 0.00257 0.62981 146. RY*( 3) C 7 0.00068 0.77909 147. RY*( 4) C 7 0.00033 1.41674 148. RY*( 5) C 7 0.00024 0.81088 149. RY*( 6) C 7 0.00020 1.16641 150. RY*( 7) C 7 0.00011 1.10343 151. RY*( 8) C 7 0.00007 1.13910 152. RY*( 9) C 7 0.00007 1.41146 153. RY*( 10) C 7 0.00005 1.02184 154. RY*( 11) C 7 0.00003 1.08993 155. RY*( 12) C 7 0.00000 2.64401 156. RY*( 13) C 7 0.00001 0.75741 157. RY*( 14) C 7 0.00000 3.39911 158. RY*( 15) C 7 0.00000 2.64480 159. RY*( 16) C 7 0.00000 3.29201 160. RY*( 17) C 7 0.00001 1.26381 161. RY*( 18) C 7 0.00000 3.20342 162. RY*( 19) C 7 0.00001 1.98455 163. RY*( 20) C 7 0.00000 3.19200 164. RY*( 21) C 7 0.00000 22.97166 165. RY*( 22) C 7 0.00000 3.37046 166. RY*( 1) H 8 0.00063 0.88139 167. RY*( 2) H 8 0.00016 1.98129 168. RY*( 3) H 8 0.00011 1.99198 169. RY*( 4) H 8 0.00007 2.06723 170. RY*( 5) H 8 0.00002 2.68158 171. RY*( 1) H 9 0.00179 0.85770 172. RY*( 2) H 9 0.00014 2.03924 173. RY*( 3) H 9 0.00010 2.29123 174. RY*( 4) H 9 0.00010 1.96386 175. RY*( 5) H 9 0.00004 2.44865 176. RY*( 1) H 10 0.00078 0.84891 177. RY*( 2) H 10 0.00013 1.95776 178. RY*( 3) H 10 0.00012 2.05634 179. RY*( 4) H 10 0.00008 2.23023 180. RY*( 5) H 10 0.00004 2.49533 181. RY*( 1) C 11 0.00290 0.83982 182. RY*( 2) C 11 0.00257 0.62981 183. RY*( 3) C 11 0.00068 0.77909 184. RY*( 4) C 11 0.00033 1.41674 185. RY*( 5) C 11 0.00024 0.81088 186. RY*( 6) C 11 0.00020 1.16641 187. RY*( 7) C 11 0.00011 1.10343 188. RY*( 8) C 11 0.00007 1.13910 189. RY*( 9) C 11 0.00007 1.41146 190. RY*( 10) C 11 0.00005 1.02184 191. RY*( 11) C 11 0.00003 1.08993 192. RY*( 12) C 11 0.00000 2.64401 193. RY*( 13) C 11 0.00001 0.75741 194. RY*( 14) C 11 0.00000 3.39911 195. RY*( 15) C 11 0.00000 2.64480 196. RY*( 16) C 11 0.00000 3.29201 197. RY*( 17) C 11 0.00001 1.26381 198. RY*( 18) C 11 0.00000 3.20342 199. RY*( 19) C 11 0.00001 1.98455 200. RY*( 20) C 11 0.00000 3.19200 201. RY*( 21) C 11 0.00000 22.97166 202. RY*( 22) C 11 0.00000 3.37046 203. RY*( 1) H 12 0.00078 0.84891 204. RY*( 2) H 12 0.00013 1.95776 205. RY*( 3) H 12 0.00012 2.05634 206. RY*( 4) H 12 0.00008 2.23023 207. RY*( 5) H 12 0.00004 2.49533 208. RY*( 1) H 13 0.00063 0.88139 209. RY*( 2) H 13 0.00016 1.98129 210. RY*( 3) H 13 0.00011 1.99198 211. RY*( 4) H 13 0.00007 2.06723 212. RY*( 5) H 13 0.00002 2.68158 213. RY*( 1) H 14 0.00179 0.85770 214. RY*( 2) H 14 0.00014 2.03924 215. RY*( 3) H 14 0.00010 2.29123 216. RY*( 4) H 14 0.00010 1.96386 217. RY*( 5) H 14 0.00004 2.44865 218. RY*( 1) H 15 0.00185 0.90845 219. RY*( 2) H 15 0.00017 2.26706 220. RY*( 3) H 15 0.00012 2.02088 221. RY*( 4) H 15 0.00009 2.73597 222. RY*( 5) H 15 0.00004 2.32083 223. BD*( 1) C 1 - O 2 0.03744 0.26092 224. BD*( 1) C 1 - C 5 0.04326 0.34834 225. BD*( 1) C 1 - C 11 0.01213 0.36540 226. BD*( 1) C 1 - H 15 0.03712 0.36637 227. BD*( 1) O 2 - O 3 0.06031 0.04438 228. BD*( 1) O 3 - O 4 0.06031 0.04438 229. BD*( 1) O 4 - C 5 0.03744 0.26092 230. BD*( 1) C 5 - H 6 0.03712 0.36637 231. BD*( 1) C 5 - C 7 0.01213 0.36540 232. BD*( 1) C 7 - H 8 0.00470 0.37555 233. BD*( 1) C 7 - H 9 0.00812 0.38086 234. BD*( 1) C 7 - H 10 0.00558 0.38363 235. BD*( 1) C 11 - H 12 0.00558 0.38363 236. BD*( 1) C 11 - H 13 0.00470 0.37555 237. BD*( 1) C 11 - H 14 0.00812 0.38086 ------------------------------- Total Lewis 55.53924 ( 99.1772%) Valence non-Lewis 0.37404 ( 0.6679%) Rydberg non-Lewis 0.08671 ( 0.1548%) ------------------------------- Total unit 1 56.00000 (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)\C4H8O3\ESSELMAN\08-Jul-20 25\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C4H8O3 tra ns-2-butene molozonide\\0,1\C\O,1,1.423982107\O,2,1.4630106,1,105.6237 457\O,3,1.4630106,2,106.2891199,1,-14.55136105,0\C,1,1.527,2,101.38721 38,3,35.64466589,0\H,5,1.097340574,1,109.300506,2,71.60687832,0\C,5,1. 515454926,1,116.2136017,2,-161.0721783,0\H,7,1.092034941,5,109.7633364 ,1,-67.5919422,0\H,7,1.091005549,5,110.919523,1,52.9934538,0\H,7,1.090 508731,5,110.5369094,1,173.4997534,0\C,1,1.515454926,2,107.8521886,3,1 58.2090856,0\H,11,1.090508731,1,110.5369094,2,60.55908954,0\H,11,1.092 034941,1,109.7633364,2,179.467394,0\H,11,1.091005549,1,110.919523,2,-5 9.94721002,0\H,1,1.097340574,2,109.9686853,3,-79.94395235,0\\Version=E S64L-G16RevC.01\State=1-A\HF=-382.8564328\RMSD=4.902e-09\Dipole=-0.584 3267,-0.3183036,-1.4367082\Quadrupole=0.179622,0.9991513,-1.1787733,-0 .5789392,-0.541885,-0.31116\PG=C02 [C2(O1),X(C4H8O2)]\\@ The archive entry for this job was punched. FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 3 minutes 1.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.7 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 8 15:56:21 2025.