Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/122980/Gau-1398278.inp" -scrdir="/scratch/webmo-1704971/122980/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1398279. 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 20-Mar-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------ C8H7O(-1) acetophenone enolate ------------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 3 A12 4 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.38205 B2 1.52992 B3 1.40038 B4 1.39195 B5 1.3923 B6 1.39514 B7 1.40187 B8 1.08271 B9 1.08635 B10 1.0855 B11 1.08657 B12 1.08348 B13 1.27298 B14 1.08393 B15 1.08147 A1 118.02466 A2 117.55308 A3 121.61149 A4 120.39944 A5 118.8305 A6 117.2089 A7 119.44668 A8 119.67317 A9 120.67925 A10 119.80361 A11 122.09526 A12 115.49569 A13 119.15689 A14 123.15249 D1 172.26036 D2 179.96815 D3 -0.40621 D4 -0.04191 D5 0.6754 D6 178.90436 D7 179.81446 D8 -179.75279 D9 179.75903 D10 179.23112 D11 -7.14338 D12 -179.30083 D13 -1.15543 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.382049 3 6 0 1.350531 0.000000 2.100885 4 6 0 1.344319 0.167202 3.491230 5 6 0 2.524069 0.179816 4.229848 6 6 0 3.753341 0.016102 3.596929 7 6 0 3.779356 -0.161046 2.213329 8 6 0 2.596542 -0.169442 1.481219 9 1 0 2.642211 -0.319603 0.409946 10 1 0 4.728608 -0.298106 1.703139 11 1 0 4.675864 0.021200 4.168980 12 1 0 2.485131 0.315025 5.307273 13 1 0 0.372435 0.279794 3.956741 14 8 0 -1.023534 0.011957 2.138829 15 1 0 -0.946517 0.011551 -0.528095 16 1 0 0.905239 0.018257 -0.591421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382049 0.000000 3 C 2.497529 1.529921 0.000000 4 C 3.744842 2.506750 1.400377 0.000000 5 C 4.928983 3.809621 2.437624 1.391950 0.000000 6 C 5.198627 4.358155 2.830530 2.416069 1.392300 7 C 4.382726 3.873047 2.436754 2.769510 2.399643 8 C 2.994119 2.603954 1.401870 2.391974 2.771678 9 H 2.692857 2.833445 2.151711 3.378730 3.854223 10 H 5.034807 4.748863 3.414451 3.855800 3.387132 11 H 6.264547 5.443449 3.916032 3.402918 2.158492 12 H 5.868753 4.656447 3.415769 2.149724 1.086573 13 H 3.984067 2.616491 2.116402 1.083483 2.171200 14 O 2.371150 1.272981 2.374398 2.731267 4.121410 15 H 1.083934 2.131826 3.491146 4.628945 5.891630 16 H 1.081466 2.171261 2.728943 4.108895 5.088354 6 7 8 9 10 6 C 0.000000 7 C 1.395138 0.000000 8 C 2.418438 1.391080 0.000000 9 H 3.391780 2.137856 1.082709 0.000000 10 H 2.153210 1.086351 2.147442 2.454764 0.000000 11 H 1.085503 2.159053 3.403525 4.287450 2.486988 12 H 2.150113 3.387351 3.858213 4.940773 4.289393 13 H 3.410208 3.852393 3.358076 4.253342 4.938515 14 O 4.994458 4.806582 3.683790 4.066529 5.776946 15 H 6.253360 5.466175 4.077176 3.724050 6.105844 16 H 5.064974 4.019865 2.681710 2.033213 4.470262 11 12 13 14 15 11 H 0.000000 12 H 2.486233 0.000000 13 H 4.316412 2.507721 0.000000 14 O 6.050185 4.737259 2.307654 0.000000 15 H 7.326239 6.776417 4.682451 2.668036 0.000000 16 H 6.072811 6.113813 4.586726 3.342823 1.852850 16 16 H 0.000000 Stoichiometry C8H7O(1-) Framework group C1[X(C8H7O)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.523207 1.094167 0.103936 2 6 0 -1.796173 -0.075611 -0.010526 3 6 0 -0.269467 0.023201 -0.002554 4 6 0 0.456826 -1.173025 0.048404 5 6 0 1.848711 -1.181611 0.058756 6 6 0 2.561021 0.013673 0.009674 7 6 0 1.855107 1.215523 -0.050752 8 6 0 0.464044 1.216588 -0.057598 9 1 0 -0.060825 2.161763 -0.116049 10 1 0 2.393865 2.157710 -0.097467 11 1 0 3.646516 0.012095 0.013483 12 1 0 2.382525 -2.127021 0.102153 13 1 0 -0.124709 -2.086880 0.073336 14 8 0 -2.268517 -1.253312 -0.112463 15 1 0 -3.605967 1.044366 0.111858 16 1 0 -2.064447 2.067036 0.216338 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8183236 1.2403510 0.9382109 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.8588500000D+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 **** 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 **** 16 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 303 symmetry adapted cartesian basis functions of A symmetry. There are 285 symmetry adapted basis functions of A symmetry. 285 basis functions, 434 primitive gaussians, 303 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 390.0032858009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 285 RedAO= T EigKep= 2.61D-06 NBF= 285 NBsUse= 285 1.00D-06 EigRej= -1.00D+00 NBFU= 285 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -384.422959345 A.U. after 18 cycles NFock= 18 Conv=0.53D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -18.86832 -10.04438 -10.04375 -10.04224 -10.03731 Alpha occ. eigenvalues -- -10.03452 -10.02871 -10.02359 -9.95396 -0.79098 Alpha occ. eigenvalues -- -0.71881 -0.61627 -0.61004 -0.53164 -0.47224 Alpha occ. eigenvalues -- -0.46043 -0.39508 -0.35217 -0.31584 -0.30681 Alpha occ. eigenvalues -- -0.28803 -0.28163 -0.24038 -0.22816 -0.22394 Alpha occ. eigenvalues -- -0.19919 -0.17830 -0.17731 -0.12305 -0.10403 Alpha occ. eigenvalues -- -0.04522 -0.00797 Alpha virt. eigenvalues -- 0.10151 0.11108 0.12091 0.12110 0.13222 Alpha virt. eigenvalues -- 0.14627 0.16461 0.16522 0.17352 0.18211 Alpha virt. eigenvalues -- 0.18745 0.19052 0.19863 0.21342 0.21516 Alpha virt. eigenvalues -- 0.22476 0.23401 0.24146 0.25291 0.25908 Alpha virt. eigenvalues -- 0.26227 0.26714 0.26761 0.27431 0.28669 Alpha virt. eigenvalues -- 0.29238 0.29670 0.30284 0.30829 0.31672 Alpha virt. eigenvalues -- 0.31918 0.33064 0.33486 0.34200 0.34445 Alpha virt. eigenvalues -- 0.35194 0.35998 0.36556 0.37349 0.38159 Alpha virt. eigenvalues -- 0.39716 0.40677 0.40811 0.43128 0.44365 Alpha virt. eigenvalues -- 0.45513 0.45884 0.47170 0.47892 0.49146 Alpha virt. eigenvalues -- 0.51593 0.52849 0.57405 0.58294 0.60234 Alpha virt. eigenvalues -- 0.60786 0.62659 0.62922 0.64253 0.64283 Alpha virt. eigenvalues -- 0.65910 0.66403 0.66749 0.68551 0.69868 Alpha virt. eigenvalues -- 0.72426 0.73106 0.73199 0.74667 0.75549 Alpha virt. eigenvalues -- 0.75995 0.76400 0.76918 0.79254 0.80216 Alpha virt. eigenvalues -- 0.81331 0.81547 0.82576 0.83563 0.86021 Alpha virt. eigenvalues -- 0.86303 0.87451 0.89337 0.90287 0.90918 Alpha virt. eigenvalues -- 0.91680 0.91974 0.92918 0.94303 0.95196 Alpha virt. eigenvalues -- 0.96368 0.97358 0.97536 0.99776 1.01019 Alpha virt. eigenvalues -- 1.03790 1.04047 1.05652 1.06759 1.09301 Alpha virt. eigenvalues -- 1.13886 1.16890 1.19261 1.21939 1.22826 Alpha virt. eigenvalues -- 1.25427 1.27755 1.31368 1.32038 1.33172 Alpha virt. eigenvalues -- 1.34102 1.34803 1.35575 1.35645 1.39698 Alpha virt. eigenvalues -- 1.40305 1.44458 1.45226 1.45878 1.48256 Alpha virt. eigenvalues -- 1.48362 1.49370 1.50133 1.50651 1.57868 Alpha virt. eigenvalues -- 1.60239 1.61660 1.64354 1.66565 1.68385 Alpha virt. eigenvalues -- 1.70533 1.71669 1.76078 1.78284 1.79046 Alpha virt. eigenvalues -- 1.87993 1.88858 1.91648 1.92319 1.92624 Alpha virt. eigenvalues -- 1.95072 1.99088 2.00855 2.02791 2.08063 Alpha virt. eigenvalues -- 2.10410 2.14463 2.21978 2.28780 2.33104 Alpha virt. eigenvalues -- 2.34939 2.39127 2.40270 2.47222 2.48457 Alpha virt. eigenvalues -- 2.59349 2.61138 2.61760 2.73864 2.77347 Alpha virt. eigenvalues -- 2.77927 2.78335 2.78685 2.82613 2.87348 Alpha virt. eigenvalues -- 2.88189 2.89510 2.90242 2.94333 2.97070 Alpha virt. eigenvalues -- 2.97671 2.98409 3.00180 3.01004 3.08042 Alpha virt. eigenvalues -- 3.10797 3.11732 3.14928 3.20628 3.22042 Alpha virt. eigenvalues -- 3.25053 3.25664 3.27716 3.29636 3.33236 Alpha virt. eigenvalues -- 3.37623 3.40806 3.42608 3.42841 3.43869 Alpha virt. eigenvalues -- 3.44540 3.46843 3.47783 3.50684 3.52112 Alpha virt. eigenvalues -- 3.55557 3.57457 3.59173 3.62174 3.63572 Alpha virt. eigenvalues -- 3.67226 3.68705 3.71159 3.72928 3.73203 Alpha virt. eigenvalues -- 3.74854 3.75707 3.76393 3.80229 3.81303 Alpha virt. eigenvalues -- 3.83434 3.84464 3.85859 3.88967 3.89383 Alpha virt. eigenvalues -- 3.92158 3.94231 3.96469 4.00960 4.05712 Alpha virt. eigenvalues -- 4.07552 4.08341 4.09421 4.12422 4.19460 Alpha virt. eigenvalues -- 4.23046 4.28334 4.34779 4.40314 4.63057 Alpha virt. eigenvalues -- 4.67507 4.76492 4.88729 4.96812 5.14072 Alpha virt. eigenvalues -- 5.29969 5.43552 5.58388 6.19854 7.04848 Alpha virt. eigenvalues -- 7.11612 7.26815 7.49236 7.52548 23.80666 Alpha virt. eigenvalues -- 24.07432 24.13739 24.18383 24.19967 24.27115 Alpha virt. eigenvalues -- 24.30542 24.38874 50.28232 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.86832 -10.04438 -10.04375 -10.04224 -10.03731 1 1 C 1S -0.00001 -0.00001 -0.00002 -0.00001 0.00200 2 2S 0.00005 0.00001 0.00001 0.00000 0.00172 3 2PX -0.00007 0.00003 0.00002 0.00004 0.00039 4 2PY -0.00007 -0.00002 -0.00000 0.00002 -0.00056 5 2PZ -0.00001 -0.00000 -0.00000 -0.00000 -0.00005 6 3S -0.00044 -0.00027 -0.00045 0.00019 0.00056 7 3PX 0.00017 -0.00016 -0.00013 -0.00016 -0.00162 8 3PY 0.00059 0.00022 0.00014 -0.00021 0.00218 9 3PZ 0.00006 0.00001 0.00003 -0.00001 0.00020 10 4S 0.00647 0.00177 0.00227 0.00192 -0.00181 11 4PX 0.00515 0.00027 0.00201 0.00003 -0.00028 12 4PY 0.00029 -0.00101 -0.00022 -0.00132 0.00394 13 4PZ -0.00013 -0.00014 -0.00008 -0.00014 0.00027 14 5S -0.00921 0.00400 -0.00615 0.00888 0.02018 15 5PX 0.00002 0.00017 0.00060 -0.00032 0.00220 16 5PY 0.00201 -0.00084 0.00192 -0.00169 -0.00200 17 5PZ 0.00024 -0.00011 0.00023 -0.00028 -0.00063 18 6D 0 0.00001 0.00004 0.00002 0.00002 0.00007 19 6D+1 0.00002 0.00000 0.00001 0.00000 0.00003 20 6D-1 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 21 6D+2 -0.00002 0.00002 0.00000 0.00001 0.00006 22 6D-2 0.00011 -0.00001 -0.00002 0.00003 0.00022 23 7D 0 0.00015 -0.00024 -0.00024 0.00009 0.00059 24 7D+1 -0.00016 -0.00003 -0.00013 0.00002 0.00017 25 7D-1 -0.00015 0.00004 -0.00006 0.00002 -0.00013 26 7D+2 0.00180 0.00020 0.00095 -0.00030 0.00132 27 7D-2 -0.00101 -0.00002 -0.00043 -0.00010 0.00241 28 2 C 1S 0.00002 -0.00006 0.00004 -0.00035 0.56301 29 2S -0.00009 -0.00005 0.00002 -0.00025 0.46295 30 2PX -0.00009 0.00001 -0.00002 0.00006 0.00033 31 2PY -0.00022 0.00003 0.00009 -0.00013 -0.00033 32 2PZ -0.00003 -0.00000 -0.00002 0.00001 -0.00003 33 3S 0.00079 0.00004 0.00037 -0.00041 0.02262 34 3PX -0.00028 0.00019 0.00035 -0.00026 -0.00022 35 3PY -0.00068 -0.00008 -0.00041 0.00061 -0.00130 36 3PZ -0.00003 0.00001 0.00007 -0.00006 -0.00010 37 4S 0.01132 0.00228 -0.00454 0.00105 -0.00743 38 4PX -0.00309 0.00398 -0.00079 0.00306 -0.00846 39 4PY -0.01843 -0.00089 -0.00193 -0.00214 -0.00449 40 4PZ -0.00127 0.00001 -0.00013 -0.00007 -0.00006 41 5S 0.00487 0.03235 0.01139 0.03362 -0.02890 42 5PX -0.00437 0.00938 -0.00182 0.01390 0.00245 43 5PY 0.00433 -0.00199 0.00348 -0.00672 -0.01823 44 5PZ 0.00048 0.00003 0.00005 0.00002 -0.00017 45 6D 0 0.00012 0.00001 -0.00003 0.00010 -0.00110 46 6D+1 0.00001 0.00000 0.00001 -0.00002 0.00002 47 6D-1 -0.00001 -0.00000 0.00001 0.00000 0.00019 48 6D+2 -0.00012 -0.00005 -0.00006 -0.00002 -0.00033 49 6D-2 0.00014 0.00003 0.00008 0.00000 0.00025 50 7D 0 -0.00113 -0.00004 0.00022 -0.00053 -0.00047 51 7D+1 -0.00010 -0.00003 -0.00008 0.00010 -0.00000 52 7D-1 0.00008 0.00004 -0.00011 0.00003 0.00036 53 7D+2 0.00156 0.00052 0.00127 0.00019 -0.00135 54 7D-2 -0.00165 -0.00079 -0.00195 0.00139 -0.00014 55 3 C 1S -0.00001 -0.00044 0.00035 0.00001 0.00800 56 2S 0.00006 -0.00018 0.00027 0.00006 0.00642 57 2PX -0.00013 0.00017 0.00001 0.00010 -0.00042 58 2PY -0.00004 0.00006 0.00014 -0.00014 -0.00003 59 2PZ -0.00002 -0.00001 -0.00002 0.00002 -0.00000 60 3S -0.00030 -0.00160 0.00054 -0.00026 0.00282 61 3PX 0.00094 -0.00152 0.00007 -0.00058 0.00063 62 3PY 0.00039 -0.00035 -0.00089 0.00093 0.00012 63 3PZ 0.00007 0.00003 0.00008 -0.00008 0.00001 64 4S 0.00031 -0.00789 -0.00101 -0.00616 -0.00479 65 4PX 0.00054 0.00253 -0.00529 -0.00235 -0.01386 66 4PY 0.01591 0.00143 -0.00093 0.00382 0.00301 67 4PZ 0.00002 0.00001 0.00004 -0.00010 -0.00009 68 5S -0.00449 0.00802 -0.03086 -0.05470 0.04810 69 5PX -0.00032 0.02544 -0.00202 0.01527 -0.00553 70 5PY -0.00225 0.00917 -0.00408 0.02123 0.06952 71 5PZ -0.00056 -0.00029 0.00009 -0.00061 -0.00252 72 6D 0 0.00004 0.00010 0.00007 0.00013 -0.00021 73 6D+1 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 74 6D-1 0.00000 0.00002 0.00002 0.00001 0.00002 75 6D+2 -0.00006 0.00015 0.00004 0.00009 0.00049 76 6D-2 0.00008 0.00003 0.00009 -0.00006 0.00006 77 7D 0 0.00011 0.00015 -0.00044 -0.00057 0.00141 78 7D+1 -0.00008 0.00003 0.00009 -0.00007 0.00001 79 7D-1 -0.00007 -0.00011 -0.00018 -0.00011 -0.00031 80 7D+2 -0.00050 -0.00142 -0.00201 -0.00238 -0.00696 81 7D-2 -0.00159 -0.00136 -0.00369 0.00309 -0.00116 82 4 C 1S -0.00001 0.00052 -0.00112 0.00854 -0.00017 83 2S 0.00004 0.00058 -0.00079 0.00708 -0.00005 84 2PX -0.00002 0.00027 -0.00013 0.00073 -0.00017 85 2PY -0.00002 0.00011 0.00009 -0.00012 -0.00002 86 2PZ -0.00001 -0.00000 -0.00000 0.00001 0.00001 87 3S -0.00053 -0.00165 -0.00174 0.00129 -0.00175 88 3PX 0.00022 -0.00172 0.00067 -0.00252 0.00109 89 3PY -0.00013 -0.00120 -0.00103 0.00078 -0.00051 90 3PZ 0.00004 0.00003 0.00003 -0.00006 -0.00001 91 4S 0.00823 -0.00280 0.00027 0.00603 0.00995 92 4PX -0.00459 -0.00430 0.00308 0.00048 0.00192 93 4PY 0.00363 0.00012 0.00138 0.00759 0.00604 94 4PZ -0.00038 -0.00006 -0.00001 -0.00033 -0.00025 95 5S 0.00754 0.00404 0.02069 0.04805 0.05987 96 5PX -0.00051 0.00243 0.00040 0.00160 -0.01472 97 5PY 0.00094 -0.00320 0.00496 0.00855 0.01545 98 5PZ 0.00017 0.00021 -0.00019 -0.00026 -0.00069 99 6D 0 0.00002 0.00014 -0.00003 -0.00003 0.00013 100 6D+1 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 101 6D-1 0.00001 0.00001 -0.00000 -0.00000 0.00001 102 6D+2 0.00004 -0.00008 0.00003 -0.00005 0.00000 103 6D-2 0.00006 0.00011 0.00003 -0.00009 -0.00001 104 7D 0 -0.00005 -0.00057 0.00042 0.00127 -0.00119 105 7D+1 0.00013 0.00006 -0.00003 -0.00013 -0.00006 106 7D-1 -0.00005 -0.00014 0.00008 -0.00012 -0.00018 107 7D+2 0.00038 -0.00198 0.00089 -0.00513 -0.00202 108 7D-2 -0.00066 -0.00085 0.00179 0.00151 0.00361 109 5 C 1S -0.00000 0.06456 -0.05530 0.55636 0.00036 110 2S 0.00001 0.05323 -0.04548 0.45776 0.00033 111 2PX -0.00005 0.00043 -0.00023 0.00018 -0.00011 112 2PY -0.00003 0.00061 -0.00009 -0.00031 0.00011 113 2PZ 0.00001 -0.00002 0.00000 0.00002 -0.00000 114 3S -0.00015 0.00267 -0.00328 0.02226 0.00003 115 3PX 0.00035 -0.00166 0.00090 -0.00084 0.00063 116 3PY 0.00011 -0.00251 -0.00057 0.00147 -0.00051 117 3PZ -0.00004 0.00010 0.00002 -0.00007 0.00001 118 4S 0.00105 0.00295 -0.00387 -0.00933 0.00003 119 4PX -0.00135 -0.00473 0.00226 0.00475 0.00097 120 4PY -0.00111 -0.00065 -0.00389 -0.00670 0.00013 121 4PZ 0.00009 -0.00001 0.00016 0.00033 -0.00004 122 5S -0.00654 -0.01809 -0.01463 -0.02726 0.00362 123 5PX 0.00149 0.00520 0.00311 0.00127 -0.00915 124 5PY -0.00111 -0.00029 -0.00416 -0.00344 -0.00515 125 5PZ -0.00002 0.00002 0.00024 0.00007 0.00015 126 6D 0 0.00002 -0.00003 0.00022 -0.00104 0.00005 127 6D+1 0.00000 0.00000 -0.00000 0.00001 -0.00000 128 6D-1 -0.00000 0.00000 0.00001 -0.00008 -0.00000 129 6D+2 0.00000 0.00008 -0.00008 0.00002 -0.00007 130 6D-2 -0.00001 -0.00009 -0.00006 0.00001 0.00001 131 7D 0 -0.00009 0.00040 -0.00129 -0.00020 -0.00002 132 7D+1 0.00004 0.00019 -0.00005 -0.00008 -0.00004 133 7D-1 -0.00000 0.00012 -0.00004 0.00001 0.00005 134 7D+2 -0.00022 0.00257 0.00099 0.00034 0.00067 135 7D-2 -0.00036 -0.00356 0.00197 0.00184 0.00204 136 6 C 1S -0.00000 0.48426 -0.27448 -0.08357 0.00003 137 2S 0.00000 0.39851 -0.22578 -0.06868 0.00003 138 2PX -0.00001 0.00010 -0.00040 -0.00036 0.00006 139 2PY 0.00003 0.00028 0.00065 -0.00065 -0.00001 140 2PZ -0.00000 -0.00001 -0.00003 0.00003 0.00000 141 3S -0.00004 0.01955 -0.01055 -0.00280 -0.00020 142 3PX 0.00007 -0.00084 0.00157 0.00127 -0.00026 143 3PY -0.00019 -0.00097 -0.00237 0.00235 0.00001 144 3PZ 0.00000 0.00004 0.00012 -0.00010 -0.00000 145 4S -0.00084 -0.00513 0.00678 0.00520 -0.00421 146 4PX 0.00055 0.00334 -0.00673 -0.00539 0.00159 147 4PY -0.00163 -0.00161 -0.00323 0.00305 0.00007 148 4PZ 0.00002 0.00009 0.00012 -0.00018 0.00002 149 5S 0.00953 0.00437 0.00628 0.01270 -0.01788 150 5PX -0.00140 -0.00379 -0.00097 -0.00332 0.00240 151 5PY 0.00174 0.00054 0.00151 -0.00384 -0.01189 152 5PZ -0.00000 -0.00007 -0.00011 0.00021 0.00051 153 6D 0 -0.00000 -0.00090 0.00053 0.00018 -0.00004 154 6D+1 0.00000 0.00001 -0.00001 0.00000 0.00000 155 6D-1 0.00000 -0.00007 0.00004 0.00001 -0.00000 156 6D+2 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 157 6D-2 -0.00003 0.00004 0.00011 -0.00012 -0.00001 158 7D 0 0.00003 0.00060 0.00076 0.00101 0.00032 159 7D+1 0.00001 -0.00007 -0.00015 0.00017 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7D-1 0.01006 107 7D+2 0.01960 108 7D-2 0.03022 109 5 C 1S 1.10326 110 2S 0.88520 111 2PX 0.24386 112 2PY 0.23363 113 2PZ 0.17484 114 3S 0.77705 115 3PX 0.52854 116 3PY 0.50505 117 3PZ 0.42620 118 4S 0.37001 119 4PX 0.18034 120 4PY 0.18657 121 4PZ 0.36098 122 5S 0.11565 123 5PX 0.00062 124 5PY 0.02225 125 5PZ 0.03539 126 6D 0 0.00166 127 6D+1 0.00174 128 6D-1 0.00104 129 6D+2 0.00530 130 6D-2 0.00586 131 7D 0 0.00373 132 7D+1 0.02225 133 7D-1 0.00970 134 7D+2 0.01499 135 7D-2 0.02191 136 6 C 1S 1.10323 137 2S 0.88526 138 2PX 0.23033 139 2PY 0.24442 140 2PZ 0.17952 141 3S 0.77480 142 3PX 0.49724 143 3PY 0.53179 144 3PZ 0.43586 145 4S 0.36273 146 4PX 0.20316 147 4PY 0.16304 148 4PZ 0.36793 149 5S -0.00057 150 5PX 0.02350 151 5PY -0.01826 152 5PZ 0.05093 153 6D 0 0.00167 154 6D+1 0.00069 155 6D-1 0.00207 156 6D+2 0.00548 157 6D-2 0.00550 158 7D 0 0.00353 159 7D+1 0.00433 160 7D-1 0.02707 161 7D+2 0.02222 162 7D-2 0.01208 163 7 C 1S 1.10325 164 2S 0.88522 165 2PX 0.24261 166 2PY 0.23328 167 2PZ 0.17701 168 3S 0.77649 169 3PX 0.52550 170 3PY 0.50500 171 3PZ 0.43069 172 4S 0.36482 173 4PX 0.18033 174 4PY 0.18931 175 4PZ 0.36460 176 5S 0.08154 177 5PX 0.04655 178 5PY -0.01301 179 5PZ 0.03005 180 6D 0 0.00166 181 6D+1 0.00177 182 6D-1 0.00104 183 6D+2 0.00535 184 6D-2 0.00570 185 7D 0 0.00394 186 7D+1 0.02230 187 7D-1 0.00989 188 7D+2 0.01495 189 7D-2 0.01992 190 8 C 1S 1.10329 191 2S 0.88499 192 2PX 0.24106 193 2PY 0.23827 194 2PZ 0.17245 195 3S 0.78035 196 3PX 0.52683 197 3PY 0.51523 198 3PZ 0.41985 199 4S 0.37428 200 4PX 0.15985 201 4PY 0.23503 202 4PZ 0.35238 203 5S 0.35112 204 5PX 0.11913 205 5PY 0.10784 206 5PZ 0.04487 207 6D 0 0.00164 208 6D+1 0.00166 209 6D-1 0.00086 210 6D+2 0.00561 211 6D-2 0.00533 212 7D 0 0.00383 213 7D+1 0.02276 214 7D-1 0.00999 215 7D+2 0.02156 216 7D-2 0.02903 217 9 H 1S 0.28207 218 2S 0.53042 219 3S 0.09255 220 4PX 0.00767 221 4PY 0.01412 222 4PZ 0.00627 223 10 H 1S 0.28227 224 2S 0.53767 225 3S 0.10698 226 4PX 0.00677 227 4PY 0.01372 228 4PZ 0.00676 229 11 H 1S 0.28214 230 2S 0.53829 231 3S 0.10764 232 4PX 0.01699 233 4PY 0.00359 234 4PZ 0.00694 235 12 H 1S 0.28227 236 2S 0.53701 237 3S 0.10514 238 4PX 0.00670 239 4PY 0.01385 240 4PZ 0.00658 241 13 H 1S 0.27719 242 2S 0.49834 243 3S 0.07716 244 4PX 0.01054 245 4PY 0.01288 246 4PZ 0.00591 247 14 O 1S 1.08393 248 2S 0.90900 249 2PX 0.36044 250 2PY 0.29695 251 2PZ 0.31385 252 3S 0.99607 253 3PX 0.72764 254 3PY 0.63116 255 3PZ 0.64927 256 4S 0.93399 257 4PX 0.60151 258 4PY 0.42391 259 4PZ 0.56430 260 5S 0.06969 261 5PX 0.05698 262 5PY 0.01807 263 5PZ 0.04841 264 6D 0 0.00038 265 6D+1 0.00007 266 6D-1 0.00041 267 6D+2 0.00080 268 6D-2 0.00078 269 7D 0 0.00224 270 7D+1 0.00162 271 7D-1 0.00799 272 7D+2 0.00626 273 7D-2 0.00634 274 15 H 1S 0.27913 275 2S 0.52532 276 3S 0.11784 277 4PX 0.01542 278 4PY 0.00344 279 4PZ 0.00931 280 16 H 1S 0.28112 281 2S 0.53848 282 3S 0.12636 283 4PX 0.00597 284 4PY 0.01348 285 4PZ 0.01003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.592752 0.234752 -0.841687 -0.385457 0.089203 -0.013586 2 C 0.234752 6.754907 -1.914768 -0.817322 0.520227 -0.138857 3 C -0.841687 -1.914768 9.049108 1.048848 -0.568153 -0.442970 4 C -0.385457 -0.817322 1.048848 7.996108 -1.216983 0.253104 5 C 0.089203 0.520227 -0.568153 -1.216983 7.033336 0.063261 6 C -0.013586 -0.138857 -0.442970 0.253104 0.063261 5.481964 7 C 0.074227 0.539488 0.131609 -0.689167 0.585607 -0.078910 8 C 0.146118 0.133868 -1.026473 -0.545485 -0.712492 0.692323 9 H 0.011403 0.039611 -0.080340 0.006287 0.006246 0.026126 10 H 0.001851 0.005186 0.010963 -0.020314 0.023554 -0.074403 11 H 0.000058 0.001424 -0.000761 0.016062 -0.057607 0.410688 12 H 0.000271 0.005311 0.017158 -0.093218 0.462120 -0.081622 13 H 0.015376 0.028552 -0.070796 0.412177 -0.118691 0.035332 14 O -0.082616 0.389478 -0.200139 -0.025087 0.132538 -0.011196 15 H 0.495574 -0.133130 0.032532 -0.005756 -0.000118 -0.000176 16 H 0.268540 -0.040344 0.097855 -0.001339 -0.004446 -0.001538 7 8 9 10 11 12 1 C 0.074227 0.146118 0.011403 0.001851 0.000058 0.000271 2 C 0.539488 0.133868 0.039611 0.005186 0.001424 0.005311 3 C 0.131609 -1.026473 -0.080340 0.010963 -0.000761 0.017158 4 C -0.689167 -0.545485 0.006287 -0.020314 0.016062 -0.093218 5 C 0.585607 -0.712492 0.006246 0.023554 -0.057607 0.462120 6 C -0.078910 0.692323 0.026126 -0.074403 0.410688 -0.081622 7 C 7.654521 -2.303512 -0.085299 0.407506 -0.053479 0.023835 8 C -2.303512 10.063045 0.389362 -0.033862 0.006797 -0.014570 9 H -0.085299 0.389362 0.630393 -0.007292 -0.000495 0.000162 10 H 0.407506 -0.033862 -0.007292 0.647874 -0.006498 -0.000544 11 H -0.053479 0.006797 -0.000495 -0.006498 0.646649 -0.006861 12 H 0.023835 -0.014570 0.000162 -0.000544 -0.006861 0.645116 13 H -0.009310 0.040407 -0.000413 0.000123 -0.000397 -0.005936 14 O 0.003280 -0.106157 0.000470 0.000042 0.000021 0.000328 15 H 0.000167 -0.004865 -0.000231 -0.000002 0.000000 -0.000001 16 H 0.009195 0.004608 -0.002901 -0.000016 -0.000001 -0.000000 13 14 15 16 1 C 0.015376 -0.082616 0.495574 0.268540 2 C 0.028552 0.389478 -0.133130 -0.040344 3 C -0.070796 -0.200139 0.032532 0.097855 4 C 0.412177 -0.025087 -0.005756 -0.001339 5 C -0.118691 0.132538 -0.000118 -0.004446 6 C 0.035332 -0.011196 -0.000176 -0.001538 7 C -0.009310 0.003280 0.000167 0.009195 8 C 0.040407 -0.106157 -0.004865 0.004608 9 H -0.000413 0.000470 -0.000231 -0.002901 10 H 0.000123 0.000042 -0.000002 -0.000016 11 H -0.000397 0.000021 0.000000 -0.000001 12 H -0.005936 0.000328 -0.000001 -0.000000 13 H 0.544673 0.011017 -0.000039 -0.000062 14 O 0.011017 8.592925 -0.004081 0.011228 15 H -0.000039 -0.004081 0.623331 -0.052740 16 H -0.000062 0.011228 -0.052740 0.687405 Mulliken charges: 1 1 C -0.606779 2 C 0.391615 3 C 0.758014 4 C 0.067542 5 C -0.237602 6 C -0.119539 7 C -0.209759 8 C -0.729112 9 H 0.066909 10 H 0.045832 11 H 0.044399 12 H 0.048451 13 H 0.117986 14 O -0.712050 15 H 0.049534 16 H 0.024558 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.532687 2 C 0.391615 3 C 0.758014 4 C 0.185528 5 C -0.189151 6 C -0.075140 7 C -0.163927 8 C -0.662203 14 O -0.712050 Electronic spatial extent (au): = 1235.5917 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.6924 Y= 1.6101 Z= 0.1618 Tot= 7.8608 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.2732 YY= -63.0574 ZZ= -62.6869 XY= -4.0336 XZ= -0.4651 YZ= -0.7161 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.2673 YY= 6.9484 ZZ= 7.3189 XY= -4.0336 XZ= -0.4651 YZ= -0.7161 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 60.3287 YYY= -2.4626 ZZZ= -1.5174 XYY= 21.4981 XXY= 6.0462 XXZ= 0.8828 XZZ= 1.9275 YZZ= -5.5139 YYZ= 0.9164 XYZ= 0.7893 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1433.4080 YYYY= -476.1934 ZZZZ= -90.1721 XXXY= -4.3332 XXXZ= -1.4056 YYYX= 7.6124 YYYZ= -1.2695 ZZZX= 3.3801 ZZZY= -0.7391 XXYY= -342.7671 XXZZ= -261.4927 YYZZ= -106.2667 XXYZ= -3.0648 YYXZ= -2.4434 ZZXY= 13.1062 N-N= 3.900032858009D+02 E-N=-1.686255892603D+03 KE= 3.828238767904D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.868321 29.128451 2 O -10.044385 15.950538 3 O -10.043749 15.954226 4 O -10.042239 15.953438 5 O -10.037310 15.957872 6 O -10.034523 15.951853 7 O -10.028714 15.953547 8 O -10.023585 15.952206 9 O -9.953964 15.953585 10 O -0.790984 2.523032 11 O -0.718807 1.526769 12 O -0.616273 1.636358 13 O -0.610035 1.631556 14 O -0.531636 1.617465 15 O -0.472237 1.492894 16 O -0.460430 1.512897 17 O -0.395077 1.067083 18 O -0.352174 1.433614 19 O -0.315836 1.483679 20 O -0.306806 1.335202 21 O -0.288029 1.257173 22 O -0.281634 1.357823 23 O -0.240385 0.947470 24 O -0.228156 1.366383 25 O -0.223939 1.659231 26 O -0.199186 1.497392 27 O -0.178301 1.388814 28 O -0.177305 1.699581 29 O -0.123049 1.105334 30 O -0.104032 1.360393 31 O -0.045216 2.292622 32 O -0.007972 1.463459 33 V 0.101506 0.238164 34 V 0.111078 1.170173 35 V 0.120913 0.318667 36 V 0.121103 1.094953 37 V 0.132222 0.223408 38 V 0.146269 0.221134 39 V 0.164609 0.227047 40 V 0.165225 0.241563 41 V 0.173520 0.232999 42 V 0.182106 0.240700 43 V 0.187454 0.301496 44 V 0.190516 0.402157 45 V 0.198627 0.374175 46 V 0.213423 0.499400 47 V 0.215157 0.257221 48 V 0.224764 0.270649 49 V 0.234012 0.293252 50 V 0.241460 0.422238 51 V 0.252913 0.469283 52 V 0.259079 0.373103 53 V 0.262269 0.403472 54 V 0.267141 0.927062 55 V 0.267609 0.328827 56 V 0.274306 0.631010 57 V 0.286691 0.373491 58 V 0.292380 0.472041 59 V 0.296702 0.428825 60 V 0.302844 0.612010 61 V 0.308294 0.637348 62 V 0.316719 0.607888 63 V 0.319176 0.690043 64 V 0.330639 0.606968 65 V 0.334856 1.277167 66 V 0.341995 0.668105 67 V 0.344447 0.625684 68 V 0.351941 0.511215 69 V 0.359980 0.689369 70 V 0.365564 0.891829 71 V 0.373494 0.659607 72 V 0.381589 0.735532 73 V 0.397161 0.660630 74 V 0.406770 0.647189 75 V 0.408110 1.347379 76 V 0.431281 1.074481 77 V 0.443646 1.265047 78 V 0.455133 1.153201 79 V 0.458838 1.000662 80 V 0.471696 1.039887 81 V 0.478924 1.284980 82 V 0.491458 1.511133 83 V 0.515935 0.856374 84 V 0.528486 0.983765 85 V 0.574051 1.704425 86 V 0.582943 1.202628 87 V 0.602340 1.263333 88 V 0.607860 1.430819 89 V 0.626590 1.507491 90 V 0.629216 1.654803 91 V 0.642532 1.536529 92 V 0.642830 1.502291 93 V 0.659100 1.366006 94 V 0.664028 1.326955 95 V 0.667486 1.691580 96 V 0.685513 1.518054 97 V 0.698682 1.488362 98 V 0.724262 1.550028 99 V 0.731064 1.553149 100 V 0.731994 1.587382 101 V 0.746670 1.456937 102 V 0.755491 1.614839 103 V 0.759945 1.622288 104 V 0.763997 1.797405 105 V 0.769183 1.508181 106 V 0.792536 1.776370 107 V 0.802163 1.536623 108 V 0.813307 1.692002 109 V 0.815470 1.565812 110 V 0.825761 2.023184 111 V 0.835628 1.627793 112 V 0.860205 1.500596 113 V 0.863026 2.280322 114 V 0.874510 1.917562 115 V 0.893370 1.685106 116 V 0.902872 1.426602 117 V 0.909184 2.172986 118 V 0.916797 1.582786 119 V 0.919741 2.073880 120 V 0.929184 2.045007 121 V 0.943028 1.838840 122 V 0.951965 1.528584 123 V 0.963682 1.589370 124 V 0.973581 1.900781 125 V 0.975363 2.004271 126 V 0.997762 1.699470 127 V 1.010190 2.195929 128 V 1.037903 1.657793 129 V 1.040467 1.655555 130 V 1.056516 1.897622 131 V 1.067588 1.620005 132 V 1.093015 1.839845 133 V 1.138859 1.645088 134 V 1.168903 1.789633 135 V 1.192613 1.680819 136 V 1.219394 1.657360 137 V 1.228256 1.672242 138 V 1.254270 1.681431 139 V 1.277553 1.905083 140 V 1.313681 1.914496 141 V 1.320377 1.951855 142 V 1.331719 2.064522 143 V 1.341021 1.934349 144 V 1.348027 2.281324 145 V 1.355751 2.291129 146 V 1.356453 2.181119 147 V 1.396979 2.089496 148 V 1.403047 2.374248 149 V 1.444577 2.492258 150 V 1.452262 2.463627 151 V 1.458781 2.639456 152 V 1.482558 2.114256 153 V 1.483625 2.366785 154 V 1.493700 2.451594 155 V 1.501329 2.374541 156 V 1.506505 2.370528 157 V 1.578677 2.555991 158 V 1.602388 2.567167 159 V 1.616597 2.462751 160 V 1.643541 2.489098 161 V 1.665649 2.792848 162 V 1.683849 2.704383 163 V 1.705333 2.725445 164 V 1.716691 2.889663 165 V 1.760783 2.258426 166 V 1.782844 2.627986 167 V 1.790462 2.432721 168 V 1.879935 3.018227 169 V 1.888576 2.668889 170 V 1.916479 2.867347 171 V 1.923188 2.863821 172 V 1.926235 2.609466 173 V 1.950724 2.956993 174 V 1.990876 3.671024 175 V 2.008552 2.659376 176 V 2.027910 2.841043 177 V 2.080630 2.868520 178 V 2.104103 3.048462 179 V 2.144627 2.677979 180 V 2.219776 3.112082 181 V 2.287795 3.092569 182 V 2.331042 3.405973 183 V 2.349392 4.185074 184 V 2.391267 4.063569 185 V 2.402705 3.168142 186 V 2.472215 3.930560 187 V 2.484575 4.338950 188 V 2.593490 3.851460 189 V 2.611385 3.775185 190 V 2.617597 3.784580 191 V 2.738640 3.972104 192 V 2.773474 4.216325 193 V 2.779271 5.493802 194 V 2.783347 3.938140 195 V 2.786847 4.251468 196 V 2.826132 4.234832 197 V 2.873480 4.150607 198 V 2.881892 4.126555 199 V 2.895104 4.906316 200 V 2.902418 4.219481 201 V 2.943333 5.336996 202 V 2.970700 6.249800 203 V 2.976708 6.230017 204 V 2.984095 4.696557 205 V 3.001799 5.977477 206 V 3.010036 4.466991 207 V 3.080421 6.065184 208 V 3.107973 5.109118 209 V 3.117322 6.137802 210 V 3.149283 4.975338 211 V 3.206278 5.450861 212 V 3.220415 4.915257 213 V 3.250533 5.764527 214 V 3.256636 5.182535 215 V 3.277159 5.272150 216 V 3.296365 5.412165 217 V 3.332360 5.086884 218 V 3.376232 5.328546 219 V 3.408061 5.097973 220 V 3.426082 5.647152 221 V 3.428412 5.018505 222 V 3.438687 5.529578 223 V 3.445401 4.992123 224 V 3.468433 5.051622 225 V 3.477828 5.668587 226 V 3.506841 5.819896 227 V 3.521119 5.301565 228 V 3.555567 5.190226 229 V 3.574570 5.841112 230 V 3.591731 6.204317 231 V 3.621741 6.556953 232 V 3.635715 5.750804 233 V 3.672260 5.637800 234 V 3.687053 5.697886 235 V 3.711587 5.343136 236 V 3.729282 6.575906 237 V 3.732034 5.371967 238 V 3.748539 5.386301 239 V 3.757075 6.069753 240 V 3.763925 5.487017 241 V 3.802294 6.263147 242 V 3.813031 6.432933 243 V 3.834338 5.406927 244 V 3.844640 5.943360 245 V 3.858589 5.622994 246 V 3.889669 6.136498 247 V 3.893833 6.211082 248 V 3.921578 5.552766 249 V 3.942311 5.968139 250 V 3.964686 6.068765 251 V 4.009599 6.226081 252 V 4.057120 6.342470 253 V 4.075519 6.009265 254 V 4.083411 6.104239 255 V 4.094208 6.110586 256 V 4.124221 5.993584 257 V 4.194600 5.962428 258 V 4.230456 5.982081 259 V 4.283342 6.496156 260 V 4.347789 6.402439 261 V 4.403144 6.509979 262 V 4.630568 7.020363 263 V 4.675073 6.814701 264 V 4.764924 7.030680 265 V 4.887294 7.491680 266 V 4.968117 7.659589 267 V 5.140721 8.215033 268 V 5.299686 11.827129 269 V 5.435522 8.363216 270 V 5.583884 11.705226 271 V 6.198543 12.187473 272 V 7.048480 10.200758 273 V 7.116121 10.276987 274 V 7.268153 10.431103 275 V 7.492358 10.693344 276 V 7.525483 10.667585 277 V 23.806662 60.274882 278 V 24.074324 60.317149 279 V 24.137387 60.351100 280 V 24.183834 60.375304 281 V 24.199674 60.374758 282 V 24.271154 60.444870 283 V 24.305416 60.425956 284 V 24.388737 60.483854 285 V 50.282325 123.684860 Total kinetic energy from orbitals= 3.828238767904D+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: C8H7O(-1) acetophenone enolate Storage needed: 244935 in NPA, 326038 in NBO ( 104856192 available) GSVD: LWork= 38015 too small for GESVD, short by 47100 words or 47100 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99919 -9.82054 2 C 1 S Val( 2S) 1.04281 -0.01728 3 C 1 S Ryd( 3S) 0.00034 1.00029 4 C 1 S Ryd( 4S) 0.00015 1.83641 5 C 1 S Ryd( 5S) 0.00001 22.10754 6 C 1 px Val( 2p) 1.14859 0.13927 7 C 1 px Ryd( 4p) 0.00350 0.88971 8 C 1 px Ryd( 3p) 0.00048 0.81627 9 C 1 px Ryd( 5p) 0.00009 3.48085 10 C 1 py Val( 2p) 1.10823 0.13401 11 C 1 py Ryd( 3p) 0.00606 0.68851 12 C 1 py Ryd( 4p) 0.00047 0.99577 13 C 1 py Ryd( 5p) 0.00009 3.54376 14 C 1 pz Val( 2p) 1.35754 0.05945 15 C 1 pz Ryd( 3p) 0.01364 0.44087 16 C 1 pz Ryd( 4p) 0.00005 0.71018 17 C 1 pz Ryd( 5p) 0.00001 2.92444 18 C 1 dxy Ryd( 3d) 0.00181 2.02227 19 C 1 dxy Ryd( 4d) 0.00005 3.50420 20 C 1 dxz Ryd( 3d) 0.00078 1.43561 21 C 1 dxz Ryd( 4d) 0.00012 3.05354 22 C 1 dyz Ryd( 3d) 0.00028 1.56356 23 C 1 dyz Ryd( 4d) 0.00003 3.11903 24 C 1 dx2y2 Ryd( 3d) 0.00067 1.95049 25 C 1 dx2y2 Ryd( 4d) 0.00037 3.43697 26 C 1 dz2 Ryd( 3d) 0.00127 1.80571 27 C 1 dz2 Ryd( 4d) 0.00005 3.32636 28 C 2 S Cor( 1S) 1.99902 -9.90585 29 C 2 S Val( 2S) 0.82352 0.07244 30 C 2 S Ryd( 3S) 0.00254 1.33172 31 C 2 S Ryd( 4S) 0.00011 2.77072 32 C 2 S Ryd( 5S) 0.00002 20.42845 33 C 2 px Val( 2p) 0.97456 0.15277 34 C 2 px Ryd( 4p) 0.00813 1.38397 35 C 2 px Ryd( 3p) 0.00079 0.65537 36 C 2 px Ryd( 5p) 0.00017 2.89519 37 C 2 py Val( 2p) 0.90153 0.15964 38 C 2 py Ryd( 4p) 0.01584 1.40712 39 C 2 py Ryd( 3p) 0.00041 0.64029 40 C 2 py Ryd( 5p) 0.00012 3.11355 41 C 2 pz Val( 2p) 0.90948 0.09625 42 C 2 pz Ryd( 4p) 0.00136 0.87959 43 C 2 pz Ryd( 3p) 0.00038 0.50141 44 C 2 pz Ryd( 5p) 0.00018 2.79960 45 C 2 dxy Ryd( 4d) 0.00105 3.70255 46 C 2 dxy Ryd( 3d) 0.00063 2.67770 47 C 2 dxz Ryd( 4d) 0.00022 3.31441 48 C 2 dxz Ryd( 3d) 0.00017 1.60874 49 C 2 dyz Ryd( 4d) 0.00131 3.32874 50 C 2 dyz Ryd( 3d) 0.00005 1.68357 51 C 2 dx2y2 Ryd( 4d) 0.00147 3.60471 52 C 2 dx2y2 Ryd( 3d) 0.00057 2.45677 53 C 2 dz2 Ryd( 4d) 0.00037 3.52484 54 C 2 dz2 Ryd( 3d) 0.00032 2.02354 55 C 3 S Cor( 1S) 1.99893 -9.88262 56 C 3 S Val( 2S) 0.92367 0.01024 57 C 3 S Ryd( 3S) 0.00187 1.20981 58 C 3 S Ryd( 4S) 0.00008 1.98156 59 C 3 S Ryd( 5S) 0.00000 21.11742 60 C 3 px Val( 2p) 1.10227 0.10025 61 C 3 px Ryd( 4p) 0.00919 1.35032 62 C 3 px Ryd( 3p) 0.00016 0.81552 63 C 3 px Ryd( 5p) 0.00011 3.75115 64 C 3 py Val( 2p) 1.06556 0.10496 65 C 3 py Ryd( 4p) 0.00692 1.28570 66 C 3 py Ryd( 3p) 0.00022 0.73415 67 C 3 py Ryd( 5p) 0.00019 3.82429 68 C 3 pz Val( 2p) 0.93642 0.05590 69 C 3 pz Ryd( 4p) 0.00082 0.73507 70 C 3 pz Ryd( 3p) 0.00043 0.55727 71 C 3 pz Ryd( 5p) 0.00003 2.91747 72 C 3 dxy Ryd( 3d) 0.00118 2.23344 73 C 3 dxy Ryd( 4d) 0.00069 4.02091 74 C 3 dxz Ryd( 3d) 0.00080 1.34537 75 C 3 dxz Ryd( 4d) 0.00007 3.56136 76 C 3 dyz Ryd( 3d) 0.00025 1.38864 77 C 3 dyz Ryd( 4d) 0.00027 3.53832 78 C 3 dx2y2 Ryd( 3d) 0.00096 2.25776 79 C 3 dx2y2 Ryd( 4d) 0.00072 3.83806 80 C 3 dz2 Ryd( 3d) 0.00115 1.90261 81 C 3 dz2 Ryd( 4d) 0.00008 3.72793 82 C 4 S Cor( 1S) 1.99905 -9.87414 83 C 4 S Val( 2S) 0.94753 -0.00935 84 C 4 S Ryd( 3S) 0.00177 1.13918 85 C 4 S Ryd( 4S) 0.00010 1.29908 86 C 4 S Ryd( 5S) 0.00002 21.61001 87 C 4 px Val( 2p) 1.08796 0.10090 88 C 4 px Ryd( 4p) 0.00498 1.18713 89 C 4 px Ryd( 3p) 0.00039 0.75693 90 C 4 px Ryd( 5p) 0.00019 3.70571 91 C 4 py Val( 2p) 1.16941 0.09092 92 C 4 py Ryd( 4p) 0.00708 1.02701 93 C 4 py Ryd( 3p) 0.00063 0.70816 94 C 4 py Ryd( 5p) 0.00010 3.66501 95 C 4 pz Val( 2p) 0.97851 0.04147 96 C 4 pz Ryd( 4p) 0.00352 0.61878 97 C 4 pz Ryd( 3p) 0.00072 0.48442 98 C 4 pz Ryd( 5p) 0.00003 2.96494 99 C 4 dxy Ryd( 3d) 0.00092 2.20638 100 C 4 dxy Ryd( 4d) 0.00074 3.87591 101 C 4 dxz Ryd( 3d) 0.00025 1.42700 102 C 4 dxz Ryd( 4d) 0.00019 3.32061 103 C 4 dyz Ryd( 3d) 0.00047 1.37904 104 C 4 dyz Ryd( 4d) 0.00005 3.28444 105 C 4 dx2y2 Ryd( 3d) 0.00094 2.17084 106 C 4 dx2y2 Ryd( 4d) 0.00043 3.82012 107 C 4 dz2 Ryd( 3d) 0.00143 1.85467 108 C 4 dz2 Ryd( 4d) 0.00007 3.59098 109 C 5 S Cor( 1S) 1.99914 -9.89486 110 C 5 S Val( 2S) 0.94501 -0.02932 111 C 5 S Ryd( 3S) 0.00112 1.45053 112 C 5 S Ryd( 4S) 0.00013 1.77115 113 C 5 S Ryd( 5S) 0.00001 20.55837 114 C 5 px Val( 2p) 1.09761 0.08228 115 C 5 px Ryd( 4p) 0.00542 0.95886 116 C 5 px Ryd( 3p) 0.00047 0.63575 117 C 5 px Ryd( 5p) 0.00020 3.57020 118 C 5 py Val( 2p) 1.13151 0.07951 119 C 5 py Ryd( 4p) 0.00594 1.11730 120 C 5 py Ryd( 3p) 0.00039 0.50471 121 C 5 py Ryd( 5p) 0.00010 3.57601 122 C 5 pz Val( 2p) 1.02922 0.02126 123 C 5 pz Ryd( 4p) 0.00190 0.59927 124 C 5 pz Ryd( 3p) 0.00047 0.44874 125 C 5 pz Ryd( 5p) 0.00003 2.89904 126 C 5 dxy Ryd( 3d) 0.00070 2.34080 127 C 5 dxy Ryd( 4d) 0.00080 3.73612 128 C 5 dxz Ryd( 3d) 0.00027 1.53512 129 C 5 dxz Ryd( 4d) 0.00015 3.19141 130 C 5 dyz Ryd( 3d) 0.00021 1.46887 131 C 5 dyz Ryd( 4d) 0.00013 3.13292 132 C 5 dx2y2 Ryd( 3d) 0.00072 2.23402 133 C 5 dx2y2 Ryd( 4d) 0.00055 3.71079 134 C 5 dz2 Ryd( 3d) 0.00131 1.93537 135 C 5 dz2 Ryd( 4d) 0.00009 3.43174 136 C 6 S Cor( 1S) 1.99913 -9.89744 137 C 6 S Val( 2S) 0.94463 -0.03413 138 C 6 S Ryd( 3S) 0.00142 1.05585 139 C 6 S Ryd( 4S) 0.00011 2.65152 140 C 6 S Ryd( 5S) 0.00001 20.21312 141 C 6 px Val( 2p) 1.15773 0.07438 142 C 6 px Ryd( 4p) 0.00671 1.16041 143 C 6 px Ryd( 3p) 0.00045 0.60574 144 C 6 px Ryd( 5p) 0.00005 3.48102 145 C 6 py Val( 2p) 1.06920 0.07485 146 C 6 py Ryd( 4p) 0.00518 0.81969 147 C 6 py Ryd( 3p) 0.00048 0.73684 148 C 6 py Ryd( 5p) 0.00022 3.48742 149 C 6 pz Val( 2p) 1.05626 0.01629 150 C 6 pz Ryd( 4p) 0.00291 0.57455 151 C 6 pz Ryd( 3p) 0.00050 0.46692 152 C 6 pz Ryd( 5p) 0.00002 2.87676 153 C 6 dxy Ryd( 3d) 0.00068 2.10114 154 C 6 dxy Ryd( 4d) 0.00042 3.67124 155 C 6 dxz Ryd( 3d) 0.00027 1.41208 156 C 6 dxz Ryd( 4d) 0.00009 3.12801 157 C 6 dyz Ryd( 3d) 0.00014 1.52784 158 C 6 dyz Ryd( 4d) 0.00021 3.21822 159 C 6 dx2y2 Ryd( 3d) 0.00081 2.32942 160 C 6 dx2y2 Ryd( 4d) 0.00091 3.73270 161 C 6 dz2 Ryd( 3d) 0.00140 1.88534 162 C 6 dz2 Ryd( 4d) 0.00008 3.43058 163 C 7 S Cor( 1S) 1.99915 -9.89694 164 C 7 S Val( 2S) 0.94448 -0.03227 165 C 7 S Ryd( 3S) 0.00117 1.45614 166 C 7 S Ryd( 4S) 0.00011 1.92807 167 C 7 S Ryd( 5S) 0.00001 20.42615 168 C 7 px Val( 2p) 1.09436 0.07937 169 C 7 px Ryd( 4p) 0.00539 0.94940 170 C 7 px Ryd( 3p) 0.00048 0.66098 171 C 7 px Ryd( 5p) 0.00018 3.53298 172 C 7 py Val( 2p) 1.13191 0.07613 173 C 7 py Ryd( 4p) 0.00610 1.11668 174 C 7 py Ryd( 3p) 0.00039 0.52687 175 C 7 py Ryd( 5p) 0.00010 3.55504 176 C 7 pz Val( 2p) 1.04174 0.01843 177 C 7 pz Ryd( 4p) 0.00231 0.59254 178 C 7 pz Ryd( 3p) 0.00047 0.44948 179 C 7 pz Ryd( 5p) 0.00004 2.89602 180 C 7 dxy Ryd( 3d) 0.00069 2.26709 181 C 7 dxy Ryd( 4d) 0.00078 3.76437 182 C 7 dxz Ryd( 3d) 0.00034 1.46637 183 C 7 dxz Ryd( 4d) 0.00016 3.25030 184 C 7 dyz Ryd( 3d) 0.00021 1.39986 185 C 7 dyz Ryd( 4d) 0.00014 3.19746 186 C 7 dx2y2 Ryd( 3d) 0.00074 2.19074 187 C 7 dx2y2 Ryd( 4d) 0.00055 3.73906 188 C 7 dz2 Ryd( 3d) 0.00137 1.87967 189 C 7 dz2 Ryd( 4d) 0.00008 3.48356 190 C 8 S Cor( 1S) 1.99906 -9.88510 191 C 8 S Val( 2S) 0.94057 -0.01632 192 C 8 S Ryd( 4S) 0.00151 1.12401 193 C 8 S Ryd( 3S) 0.00009 1.07345 194 C 8 S Ryd( 5S) 0.00002 21.84086 195 C 8 px Val( 2p) 1.08813 0.08942 196 C 8 px Ryd( 4p) 0.00361 1.16409 197 C 8 px Ryd( 3p) 0.00036 0.70991 198 C 8 px Ryd( 5p) 0.00018 3.60454 199 C 8 py Val( 2p) 1.15378 0.08838 200 C 8 py Ryd( 4p) 0.00679 1.06649 201 C 8 py Ryd( 3p) 0.00045 0.68086 202 C 8 py Ryd( 5p) 0.00010 3.63944 203 C 8 pz Val( 2p) 0.99717 0.03174 204 C 8 pz Ryd( 4p) 0.00193 0.62883 205 C 8 pz Ryd( 3p) 0.00084 0.46748 206 C 8 pz Ryd( 5p) 0.00003 2.95696 207 C 8 dxy Ryd( 3d) 0.00088 2.19482 208 C 8 dxy Ryd( 4d) 0.00077 3.83614 209 C 8 dxz Ryd( 3d) 0.00028 1.46027 210 C 8 dxz Ryd( 4d) 0.00018 3.28480 211 C 8 dyz Ryd( 3d) 0.00044 1.41312 212 C 8 dyz Ryd( 4d) 0.00007 3.24666 213 C 8 dx2y2 Ryd( 3d) 0.00072 2.24829 214 C 8 dx2y2 Ryd( 4d) 0.00050 3.78873 215 C 8 dz2 Ryd( 3d) 0.00139 1.88060 216 C 8 dz2 Ryd( 4d) 0.00008 3.55214 217 H 9 S Val( 1S) 0.79968 0.18748 218 H 9 S Ryd( 2S) 0.00087 1.37700 219 H 9 S Ryd( 3S) 0.00016 2.00142 220 H 9 px Ryd( 2p) 0.00016 2.83544 221 H 9 py Ryd( 2p) 0.00033 2.99226 222 H 9 pz Ryd( 2p) 0.00019 2.08573 223 H 10 S Val( 1S) 0.81636 0.15893 224 H 10 S Ryd( 2S) 0.00077 1.21915 225 H 10 S Ryd( 3S) 0.00014 2.12434 226 H 10 px Ryd( 2p) 0.00014 2.76774 227 H 10 py Ryd( 2p) 0.00034 2.91598 228 H 10 pz Ryd( 2p) 0.00021 2.03764 229 H 11 S Val( 1S) 0.81640 0.15624 230 H 11 S Ryd( 2S) 0.00071 1.17598 231 H 11 S Ryd( 3S) 0.00014 2.10522 232 H 11 px Ryd( 2p) 0.00044 3.00053 233 H 11 py Ryd( 2p) 0.00005 2.65819 234 H 11 pz Ryd( 2p) 0.00023 2.03651 235 H 12 S Val( 1S) 0.81607 0.16286 236 H 12 S Ryd( 2S) 0.00075 1.22340 237 H 12 S Ryd( 3S) 0.00014 2.11874 238 H 12 px Ryd( 2p) 0.00014 2.76226 239 H 12 py Ryd( 2p) 0.00034 2.92509 240 H 12 pz Ryd( 2p) 0.00021 2.03977 241 H 13 S Val( 1S) 0.76528 0.22134 242 H 13 S Ryd( 2S) 0.00153 1.47249 243 H 13 S Ryd( 3S) 0.00016 1.91395 244 H 13 px Ryd( 2p) 0.00026 2.86891 245 H 13 py Ryd( 2p) 0.00028 2.97921 246 H 13 pz Ryd( 2p) 0.00016 2.10155 247 O 14 S Cor( 1S) 1.99980 -18.62654 248 O 14 S Val( 2S) 1.70756 -0.64866 249 O 14 S Ryd( 4S) 0.00121 1.81441 250 O 14 S Ryd( 3S) 0.00018 1.37563 251 O 14 S Ryd( 5S) 0.00000 49.81280 252 O 14 px Val( 2p) 1.84392 -0.03878 253 O 14 px Ryd( 3p) 0.00361 0.85527 254 O 14 px Ryd( 4p) 0.00007 1.75367 255 O 14 px Ryd( 5p) 0.00001 5.36988 256 O 14 py Val( 2p) 1.58900 -0.05856 257 O 14 py Ryd( 3p) 0.00207 0.63722 258 O 14 py Ryd( 4p) 0.00022 1.92911 259 O 14 py Ryd( 5p) 0.00007 5.40255 260 O 14 pz Val( 2p) 1.64161 -0.03027 261 O 14 pz Ryd( 3p) 0.00328 0.56891 262 O 14 pz Ryd( 4p) 0.00015 1.43436 263 O 14 pz Ryd( 5p) 0.00001 5.17005 264 O 14 dxy Ryd( 3d) 0.00456 2.16986 265 O 14 dxy Ryd( 4d) 0.00004 7.24828 266 O 14 dxz Ryd( 3d) 0.00102 1.82940 267 O 14 dxz Ryd( 4d) 0.00002 7.05378 268 O 14 dyz Ryd( 3d) 0.00329 1.98992 269 O 14 dyz Ryd( 4d) 0.00003 7.17817 270 O 14 dx2y2 Ryd( 3d) 0.00476 2.16817 271 O 14 dx2y2 Ryd( 4d) 0.00005 7.25600 272 O 14 dz2 Ryd( 3d) 0.00164 1.98818 273 O 14 dz2 Ryd( 4d) 0.00001 7.12731 274 H 15 S Val( 1S) 0.82327 0.22630 275 H 15 S Ryd( 2S) 0.00186 1.07558 276 H 15 S Ryd( 3S) 0.00014 2.07926 277 H 15 px Ryd( 2p) 0.00034 3.02058 278 H 15 py Ryd( 2p) 0.00010 2.58750 279 H 15 pz Ryd( 2p) 0.00035 2.03515 280 H 16 S Val( 1S) 0.84241 0.20988 281 H 16 S Ryd( 2S) 0.00123 0.89967 282 H 16 S Ryd( 3S) 0.00014 2.25812 283 H 16 px Ryd( 2p) 0.00018 2.63575 284 H 16 py Ryd( 2p) 0.00029 2.93607 285 H 16 pz Ryd( 2p) 0.00028 2.04763 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom O 14 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.68668 1.99919 4.65717 0.03032 6.68668 C 2 0.35567 1.99902 3.60909 0.03622 5.64433 C 3 -0.05305 1.99893 4.02792 0.02620 6.05305 C 4 -0.20749 1.99905 4.18341 0.02503 6.20749 C 5 -0.22362 1.99914 4.20335 0.02114 6.22362 C 6 -0.25002 1.99913 4.22783 0.02306 6.25002 C 7 -0.23347 1.99915 4.21250 0.02182 6.23347 C 8 -0.19993 1.99906 4.17965 0.02122 6.19993 H 9 0.19860 0.00000 0.79968 0.00172 0.80140 H 10 0.18204 0.00000 0.81636 0.00160 0.81796 H 11 0.18203 0.00000 0.81640 0.00157 0.81797 H 12 0.18236 0.00000 0.81607 0.00157 0.81764 H 13 0.23232 0.00000 0.76528 0.00240 0.76768 O 14 -0.80818 1.99980 6.78209 0.02629 8.80818 H 15 0.17394 0.00000 0.82327 0.00278 0.82606 H 16 0.15547 0.00000 0.84241 0.00212 0.84453 ======================================================================= * Total * -1.00000 17.99247 45.76250 0.24503 64.00000 Natural Population -------------------------------------------------------- Core 17.99247 ( 99.9582% of 18) Valence 45.76250 ( 99.4837% of 46) Natural Minimal Basis 63.75497 ( 99.6171% of 64) Natural Rydberg Basis 0.24503 ( 0.3829% of 64) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.04)2p( 3.61)3p( 0.02) C 2 [core]2S( 0.82)2p( 2.79)4p( 0.03) C 3 [core]2S( 0.92)2p( 3.10)4p( 0.02) C 4 [core]2S( 0.95)2p( 3.24)4p( 0.02) C 5 [core]2S( 0.95)2p( 3.26)4p( 0.01) C 6 [core]2S( 0.94)2p( 3.28)4p( 0.01) C 7 [core]2S( 0.94)2p( 3.27)4p( 0.01) C 8 [core]2S( 0.94)2p( 3.24)4p( 0.01) H 9 1S( 0.80) H 10 1S( 0.82) H 11 1S( 0.82) H 12 1S( 0.82) H 13 1S( 0.77) O 14 [core]2S( 1.71)2p( 5.07)3p( 0.01)3d( 0.02) H 15 1S( 0.82) H 16 1S( 0.84) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 59.91366 4.08634 9 18 0 5 7 5 0.45 2(2) 1.90 59.91366 4.08634 9 18 0 5 7 5 0.45 3(1) 1.80 60.23195 3.76805 9 17 0 6 4 4 0.45 4(2) 1.80 60.23195 3.76805 9 17 0 6 4 4 0.45 5(1) 1.70 60.84910 3.15090 9 18 0 5 3 4 0.45 6(2) 1.70 60.84910 3.15090 9 18 0 5 3 4 0.45 7(1) 1.60 61.53165 2.46835 9 19 0 4 1 4 0.43 8(2) 1.60 61.48807 2.51193 9 19 0 4 1 4 0.44 9(3) 1.60 62.07775 1.92225 9 20 0 3 0 4 0.45 10(4) 1.60 61.53165 2.46835 9 19 0 4 1 4 0.43 11(5) 1.60 61.48807 2.51193 9 19 0 4 1 4 0.44 12(6) 1.60 62.07775 1.92225 9 20 0 3 0 4 0.45 13(7) 1.60 61.53165 2.46835 9 19 0 4 1 4 0.43 14(8) 1.60 61.48807 2.51193 9 19 0 4 1 4 0.44 15(9) 1.60 62.07775 1.92225 9 20 0 3 0 4 0.45 16(1) 1.50 62.07775 1.92225 9 20 0 3 0 4 0.45 17(2) 1.50 61.53165 2.46835 9 19 0 4 1 4 0.43 18(3) 1.50 62.09681 1.90319 9 20 0 3 0 4 0.44 19(4) 1.50 62.07775 1.92225 9 20 0 3 0 4 0.45 20(5) 1.50 61.53165 2.46835 9 19 0 4 1 4 0.43 21(6) 1.50 62.09681 1.90319 9 20 0 3 0 4 0.44 22(7) 1.50 62.07775 1.92225 9 20 0 3 0 4 0.45 23(8) 1.50 61.53165 2.46835 9 19 0 4 1 4 0.43 24(9) 1.50 62.09681 1.90319 9 20 0 3 0 4 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 3 -------------------------------------------------------- Core 17.99248 ( 99.958% of 18) Valence Lewis 44.10433 ( 95.879% of 46) ================== ============================ Total Lewis 62.09681 ( 97.026% of 64) ----------------------------------------------------- Valence non-Lewis 1.75185 ( 2.737% of 64) Rydberg non-Lewis 0.15134 ( 0.236% of 64) ================== ============================ Total non-Lewis 1.90319 ( 2.974% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98698) BD ( 1) C 1 - C 2 ( 48.92%) 0.6994* C 1 s( 38.55%)p 1.59( 61.27%)d 0.00( 0.19%) 0.0002 0.6208 -0.0062 -0.0022 0.0022 0.4206 -0.0220 -0.0076 0.0018 -0.6511 0.0495 0.0049 -0.0034 -0.0938 0.0028 0.0006 -0.0007 -0.0293 -0.0034 -0.0038 0.0002 0.0061 -0.0002 -0.0123 -0.0026 -0.0277 0.0029 ( 51.08%) 0.7147* C 2 s( 39.88%)p 1.51( 60.07%)d 0.00( 0.05%) 0.0000 0.6315 0.0056 -0.0021 -0.0005 -0.4343 0.0280 -0.0027 0.0029 0.6403 0.0095 -0.0076 -0.0021 0.0337 -0.0010 -0.0014 0.0000 -0.0156 0.0018 -0.0015 -0.0002 0.0018 0.0005 -0.0089 0.0020 -0.0089 -0.0071 2. (1.92027) BD ( 2) C 1 - C 2 ( 64.76%) 0.8048* C 1 s( 0.01%)p99.99( 99.93%)d 4.97( 0.06%) 0.0000 0.0106 -0.0009 -0.0018 -0.0002 0.0161 0.0014 0.0009 -0.0004 -0.1222 -0.0068 0.0006 -0.0004 0.9896 0.0692 0.0055 0.0008 -0.0036 0.0008 0.0200 -0.0047 -0.0112 -0.0029 -0.0011 -0.0007 -0.0032 -0.0001 ( 35.24%) 0.5936* C 2 s( 0.03%)p99.99( 99.89%)d 3.27( 0.08%) 0.0000 0.0157 -0.0026 -0.0006 -0.0007 -0.0091 0.0036 0.0019 0.0001 -0.0740 -0.0047 -0.0014 -0.0002 0.9960 0.0307 0.0209 0.0052 0.0008 -0.0000 -0.0050 0.0138 0.0235 0.0056 0.0027 0.0022 0.0038 0.0004 3. (1.98477) BD ( 1) C 1 - H 15 ( 58.70%) 0.7662* C 1 s( 30.35%)p 2.29( 69.58%)d 0.00( 0.07%) 0.0002 -0.5509 -0.0048 -0.0034 0.0002 0.8332 -0.0347 0.0004 -0.0018 0.0157 0.0078 -0.0053 0.0001 -0.0056 0.0008 -0.0006 0.0000 -0.0081 0.0006 -0.0000 0.0002 -0.0007 0.0008 -0.0169 -0.0102 0.0148 0.0013 ( 41.30%) 0.6427* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0020 -0.0002 -0.0190 -0.0061 -0.0003 4. (1.98400) BD ( 1) C 1 - H 16 ( 57.77%) 0.7601* C 1 s( 30.97%)p 2.23( 68.95%)d 0.00( 0.08%) -0.0004 0.5565 -0.0002 -0.0002 -0.0016 0.3550 -0.0045 -0.0106 0.0004 0.7450 -0.0423 0.0025 -0.0026 0.0804 -0.0051 0.0012 -0.0002 0.0227 0.0041 0.0025 0.0005 0.0034 0.0015 -0.0030 -0.0086 -0.0134 -0.0025 ( 42.23%) 0.6499* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0023 0.0001 -0.0106 -0.0160 -0.0022 5. (1.96951) BD ( 1) C 2 - C 3 ( 46.04%) 0.6785* C 2 s( 29.45%)p 2.39( 70.49%)d 0.00( 0.06%) 0.0002 0.5424 0.0146 0.0045 0.0016 0.8387 0.0087 -0.0148 -0.0033 0.0335 0.0011 -0.0035 0.0022 0.0016 0.0005 -0.0005 0.0001 0.0028 -0.0006 0.0003 -0.0001 -0.0008 -0.0009 0.0223 0.0045 -0.0078 0.0009 ( 53.96%) 0.7346* C 3 s( 32.37%)p 2.09( 67.59%)d 0.00( 0.04%) -0.0001 0.5688 0.0136 -0.0010 -0.0003 -0.8212 -0.0310 0.0073 0.0025 -0.0188 0.0028 -0.0008 -0.0002 -0.0100 0.0010 -0.0003 -0.0001 0.0007 0.0009 0.0002 -0.0000 -0.0003 0.0003 0.0151 0.0100 -0.0102 -0.0014 6. (1.99254) BD ( 1) C 2 - O 14 ( 35.89%) 0.5991* C 2 s( 30.39%)p 2.29( 69.52%)d 0.00( 0.09%) -0.0000 0.5506 -0.0263 -0.0017 -0.0016 -0.3251 0.0391 0.0026 -0.0021 -0.7621 0.0476 0.0109 0.0018 -0.0684 0.0053 0.0008 -0.0001 0.0151 -0.0058 0.0015 -0.0001 0.0041 0.0009 -0.0189 0.0017 -0.0163 -0.0059 ( 64.11%) 0.8007* O 14 s( 38.80%)p 1.57( 60.80%)d 0.01( 0.39%) 0.0000 0.6228 0.0070 -0.0089 -0.0000 0.2827 -0.0045 -0.0000 -0.0002 0.7237 -0.0234 -0.0020 -0.0011 0.0609 -0.0015 -0.0001 -0.0001 0.0381 0.0025 0.0034 0.0002 0.0079 0.0006 -0.0383 -0.0030 -0.0303 -0.0022 7. (1.97259) BD ( 1) C 3 - C 4 ( 50.20%) 0.7085* C 3 s( 33.22%)p 2.01( 66.70%)d 0.00( 0.08%) 0.0000 0.5763 -0.0100 0.0003 0.0001 0.4145 0.0097 -0.0045 0.0005 -0.7026 0.0227 0.0043 -0.0018 0.0300 -0.0019 -0.0004 0.0003 -0.0113 -0.0136 0.0006 0.0006 -0.0016 -0.0004 -0.0030 -0.0073 -0.0197 -0.0013 ( 49.80%) 0.7057* C 4 s( 35.44%)p 1.82( 64.44%)d 0.00( 0.12%) 0.0001 0.5953 -0.0027 -0.0023 0.0017 -0.4196 0.0246 0.0034 -0.0005 0.6831 0.0044 -0.0136 0.0041 -0.0302 -0.0004 0.0004 -0.0002 -0.0110 -0.0107 0.0004 0.0004 -0.0023 -0.0001 -0.0137 -0.0043 -0.0273 0.0025 8. (1.58816) BD ( 2) C 3 - C 4 ( 48.30%) 0.6950* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0036 0.0004 0.0002 0.0000 -0.0106 -0.0001 0.0003 0.0000 0.0394 -0.0002 0.0007 0.0001 0.9988 -0.0061 0.0158 0.0027 -0.0002 0.0009 0.0196 0.0049 -0.0031 -0.0069 -0.0000 0.0001 0.0007 0.0003 ( 51.70%) 0.7190* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0000 0.0016 0.0011 0.0005 0.0000 -0.0098 -0.0007 -0.0001 -0.0002 0.0367 0.0002 0.0002 0.0002 0.9988 0.0139 0.0179 0.0022 -0.0002 0.0001 0.0065 -0.0022 0.0195 0.0040 -0.0009 -0.0000 -0.0007 -0.0005 9. (1.97522) BD ( 1) C 3 - C 8 ( 49.88%) 0.7063* C 3 s( 34.36%)p 1.91( 65.56%)d 0.00( 0.07%) -0.0000 0.5861 -0.0131 0.0003 0.0002 0.3892 0.0140 -0.0036 0.0003 0.7090 -0.0224 -0.0056 0.0011 -0.0259 0.0020 0.0004 -0.0003 0.0116 0.0134 -0.0007 -0.0006 -0.0016 -0.0004 -0.0044 -0.0074 -0.0186 -0.0018 ( 50.12%) 0.7080* C 8 s( 36.23%)p 1.76( 63.66%)d 0.00( 0.11%) 0.0000 0.6019 -0.0027 -0.0015 0.0017 -0.4364 0.0263 0.0043 0.0005 -0.6663 -0.0071 0.0134 -0.0025 0.0350 0.0010 -0.0007 0.0001 0.0108 0.0113 -0.0006 -0.0006 -0.0028 0.0001 -0.0115 -0.0040 -0.0257 0.0025 10. (1.97860) BD ( 1) C 4 - C 5 ( 49.53%) 0.7038* C 4 s( 35.76%)p 1.79( 64.13%)d 0.00( 0.11%) 0.0000 0.5976 -0.0215 0.0005 0.0002 0.7987 -0.0206 -0.0087 0.0012 -0.0301 0.0426 -0.0084 0.0004 0.0080 -0.0017 0.0002 -0.0000 0.0047 -0.0010 0.0004 0.0000 -0.0008 0.0005 0.0179 0.0114 -0.0247 0.0017 ( 50.47%) 0.7104* C 5 s( 36.48%)p 1.74( 63.42%)d 0.00( 0.10%) 0.0000 0.6040 -0.0060 -0.0014 0.0010 -0.7947 0.0199 -0.0133 -0.0019 -0.0210 0.0387 0.0070 0.0013 -0.0042 -0.0016 -0.0004 -0.0000 -0.0055 0.0016 0.0006 -0.0000 -0.0013 0.0008 0.0155 0.0111 -0.0249 0.0032 11. (1.97588) BD ( 1) C 4 - H 13 ( 61.88%) 0.7866* C 4 s( 28.69%)p 2.48( 71.27%)d 0.00( 0.04%) 0.0004 -0.5353 -0.0184 -0.0016 0.0017 0.4269 -0.0039 -0.0026 -0.0044 0.7278 0.0135 -0.0010 -0.0018 -0.0217 -0.0016 -0.0001 -0.0000 -0.0137 -0.0097 0.0010 -0.0001 0.0009 0.0002 0.0065 0.0045 0.0084 0.0043 ( 38.12%) 0.6174* H 13 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0035 -0.0007 -0.0153 -0.0156 -0.0002 12. (1.97833) BD ( 1) C 5 - C 6 ( 49.82%) 0.7059* C 5 s( 35.84%)p 1.79( 64.05%)d 0.00( 0.11%) 0.0000 0.5985 -0.0149 -0.0001 -0.0006 0.4368 -0.0465 0.0007 -0.0011 0.6684 -0.0004 0.0133 0.0015 -0.0246 -0.0002 -0.0006 -0.0001 0.0121 0.0110 -0.0003 -0.0006 -0.0025 0.0002 -0.0123 -0.0034 -0.0262 0.0039 ( 50.18%) 0.7083* C 6 s( 36.03%)p 1.77( 63.85%)d 0.00( 0.12%) 0.0000 0.6001 -0.0116 -0.0014 0.0003 -0.3750 -0.0230 -0.0125 -0.0025 -0.7032 0.0415 -0.0065 -0.0011 0.0318 -0.0019 0.0002 0.0000 0.0157 0.0095 -0.0004 -0.0005 -0.0022 0.0000 -0.0038 -0.0069 -0.0270 0.0040 13. (1.70800) BD ( 2) C 5 - C 6 ( 48.96%) 0.6997* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0007 0.0004 0.0008 0.0002 -0.0069 -0.0001 0.0007 0.0000 0.0420 0.0007 -0.0008 -0.0000 0.9986 0.0204 -0.0176 0.0008 -0.0000 0.0001 0.0006 0.0023 0.0107 0.0092 -0.0006 -0.0003 -0.0006 -0.0008 ( 51.04%) 0.7144* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0009 0.0004 0.0002 0.0001 -0.0035 -0.0001 0.0003 0.0000 0.0462 0.0012 -0.0008 -0.0000 0.9983 0.0276 -0.0179 0.0005 -0.0004 -0.0003 -0.0086 -0.0070 -0.0049 -0.0061 0.0002 0.0003 0.0003 0.0004 14. (1.98014) BD ( 1) C 5 - H 12 ( 59.26%) 0.7698* C 5 s( 27.56%)p 2.63( 72.40%)d 0.00( 0.04%) 0.0004 -0.5246 -0.0178 -0.0011 0.0005 -0.4177 -0.0096 0.0003 0.0009 0.7404 0.0105 0.0005 -0.0020 -0.0344 -0.0006 -0.0000 0.0001 0.0137 0.0100 -0.0005 -0.0005 0.0008 0.0007 0.0077 0.0061 0.0053 0.0054 ( 40.74%) 0.6383* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0011 -0.0009 0.0098 -0.0181 0.0008 15. (1.97802) BD ( 1) C 6 - C 7 ( 50.04%) 0.7074* C 6 s( 35.81%)p 1.79( 64.08%)d 0.00( 0.11%) 0.0000 0.5983 -0.0115 -0.0009 0.0004 -0.3715 -0.0225 -0.0126 -0.0023 0.7066 -0.0414 0.0064 0.0009 -0.0335 0.0019 -0.0004 -0.0001 -0.0157 -0.0095 0.0011 0.0003 -0.0025 -0.0000 -0.0039 -0.0071 -0.0269 0.0039 ( 49.96%) 0.7068* C 7 s( 35.87%)p 1.79( 64.02%)d 0.00( 0.11%) 0.0000 0.5987 -0.0134 -0.0005 -0.0003 0.4326 -0.0465 0.0003 -0.0011 -0.6704 0.0006 -0.0135 -0.0018 0.0359 -0.0002 0.0007 0.0001 -0.0113 -0.0112 0.0007 0.0005 -0.0028 -0.0000 -0.0120 -0.0042 -0.0264 0.0030 16. (1.98067) BD ( 1) C 6 - H 11 ( 59.22%) 0.7695* C 6 s( 28.04%)p 2.57( 71.92%)d 0.00( 0.04%) -0.0004 0.5291 0.0191 0.0021 -0.0007 0.8480 0.0122 0.0016 -0.0025 -0.0013 0.0002 0.0001 0.0000 0.0035 0.0000 0.0000 -0.0000 0.0001 -0.0001 -0.0001 0.0001 0.0003 0.0001 0.0148 0.0122 -0.0052 -0.0057 ( 40.78%) 0.6386* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0007 0.0009 -0.0211 0.0001 -0.0000 17. (1.97823) BD ( 1) C 7 - C 8 ( 50.23%) 0.7088* C 7 s( 36.43%)p 1.74( 63.46%)d 0.00( 0.11%) 0.0000 0.6035 -0.0080 -0.0007 0.0007 -0.7948 0.0211 -0.0127 -0.0023 0.0253 -0.0395 -0.0071 -0.0010 -0.0041 0.0022 0.0003 0.0001 0.0056 -0.0015 0.0001 0.0001 -0.0013 0.0008 0.0154 0.0119 -0.0256 0.0024 ( 49.77%) 0.7054* C 8 s( 35.88%)p 1.78( 64.02%)d 0.00( 0.11%) 0.0000 0.5987 -0.0172 0.0005 0.0005 0.7985 -0.0206 -0.0089 0.0008 0.0185 -0.0403 0.0076 -0.0014 0.0038 0.0015 -0.0003 0.0002 -0.0044 0.0009 0.0006 0.0000 -0.0014 0.0008 0.0161 0.0121 -0.0253 0.0022 18. (1.69873) BD ( 2) C 7 - C 8 ( 51.68%) 0.7189* C 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0001 -0.0000 -0.0006 -0.0001 -0.0034 0.0001 -0.0001 -0.0000 0.0513 0.0013 -0.0009 -0.0001 0.9980 0.0274 -0.0186 0.0020 -0.0006 -0.0004 -0.0105 -0.0076 -0.0055 -0.0028 0.0002 0.0002 0.0004 0.0001 ( 48.32%) 0.6951* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0017 -0.0004 0.0004 -0.0001 -0.0048 -0.0005 0.0008 -0.0001 0.0540 0.0017 0.0011 0.0001 0.9981 0.0118 0.0199 0.0006 0.0002 0.0006 0.0120 0.0083 -0.0089 -0.0011 0.0010 -0.0003 0.0009 0.0001 19. (1.98004) BD ( 1) C 7 - H 10 ( 59.22%) 0.7695* C 7 s( 27.58%)p 2.62( 72.38%)d 0.00( 0.04%) -0.0004 0.5248 0.0180 0.0010 -0.0004 0.4216 0.0084 -0.0000 -0.0008 0.7379 0.0107 0.0009 -0.0023 -0.0365 -0.0005 -0.0000 0.0001 0.0126 0.0107 -0.0007 -0.0005 -0.0009 -0.0007 -0.0082 -0.0060 -0.0050 -0.0056 ( 40.78%) 0.6386* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0010 0.0009 -0.0098 -0.0183 0.0009 20. (1.97744) BD ( 1) C 8 - H 9 ( 60.06%) 0.7750* C 8 s( 27.76%)p 2.60( 72.20%)d 0.00( 0.04%) -0.0004 0.5266 0.0161 0.0007 -0.0021 -0.4109 -0.0010 0.0022 0.0024 0.7425 0.0120 -0.0006 -0.0015 -0.0412 -0.0000 -0.0005 0.0000 -0.0129 -0.0098 0.0007 0.0006 -0.0013 -0.0010 -0.0070 -0.0070 -0.0079 -0.0044 ( 39.94%) 0.6320* H 9 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0006 0.0111 -0.0177 0.0012 21. (1.99919) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 0.0004 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 22. (1.99902) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -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. (1.99893) CR ( 1) C 3 s(100.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 24. (1.99905) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 25. (1.99914) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0002 0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 26. (1.99914) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 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 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 27. (1.99915) 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 0.0003 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 28. (1.99906) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 29. (1.99980) CR ( 1) O 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 -0.0000 0.0000 0.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 30. (1.97711) LP ( 1) O 14 s( 61.10%)p 0.64( 38.84%)d 0.00( 0.07%) -0.0004 0.7816 -0.0039 0.0046 0.0000 -0.2569 -0.0012 -0.0009 -0.0011 -0.5655 0.0064 0.0026 -0.0027 -0.0507 0.0003 0.0000 -0.0002 -0.0169 0.0001 -0.0015 0.0000 -0.0035 -0.0001 0.0138 0.0005 0.0134 0.0004 31. (1.89312) LP ( 2) O 14 s( 0.08%)p99.99( 99.69%)d 3.00( 0.24%) -0.0000 0.0261 0.0100 -0.0006 0.0000 0.9224 0.0122 -0.0039 0.0005 -0.3793 -0.0082 0.0048 0.0001 -0.0434 -0.0014 -0.0002 0.0001 0.0325 -0.0018 0.0029 -0.0002 -0.0036 0.0003 0.0355 -0.0023 -0.0013 0.0000 32. (1.64599) LP ( 3) O 14 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) -0.0000 0.0027 0.0011 0.0005 -0.0000 0.0098 -0.0016 -0.0003 0.0002 -0.0899 -0.0002 0.0002 -0.0001 0.9946 0.0021 0.0091 -0.0018 -0.0017 0.0001 0.0236 -0.0011 0.0437 -0.0004 0.0042 -0.0000 0.0068 -0.0001 33. (0.00424) RY*( 1) C 1 s( 0.02%)p99.99( 94.88%)d99.99( 5.11%) -0.0000 0.0010 0.0125 0.0027 0.0021 0.0010 0.0125 0.0196 -0.0069 0.0053 -0.1368 0.0097 0.0033 -0.0682 0.9614 -0.0011 0.0198 -0.0247 0.0195 0.0941 -0.1049 0.1713 -0.0147 0.0149 0.0018 0.0201 0.0052 34. (0.00279) RY*( 2) C 1 s( 3.87%)p23.26( 90.10%)d 1.55( 6.02%) -0.0000 0.0001 0.1318 0.1446 0.0217 -0.0158 -0.6636 0.0519 0.0567 -0.0295 -0.5712 0.3374 0.0765 -0.0008 -0.0794 0.0360 0.0076 0.0381 -0.0134 0.0020 -0.0025 0.0144 -0.0265 -0.0875 0.2137 -0.0547 0.0366 35. (0.00082) RY*( 3) C 1 s( 23.67%)p 3.20( 75.86%)d 0.02( 0.47%) -0.0000 -0.0036 0.4456 -0.1949 0.0119 0.0320 0.5882 -0.3080 -0.0077 -0.0418 -0.5106 0.2054 0.0732 -0.0043 -0.0802 0.0133 0.0041 -0.0041 0.0169 0.0017 0.0053 -0.0174 -0.0076 0.0500 0.0327 0.0169 0.0139 36. (0.00054) RY*( 4) C 1 s( 7.18%)p 6.33( 45.47%)d 6.59( 47.34%) 0.0000 0.0030 0.2493 -0.0958 -0.0219 0.0090 0.0007 0.6087 -0.2113 0.0094 -0.0922 -0.1236 0.1177 0.0015 -0.0400 -0.0106 0.0043 -0.4522 0.0581 -0.0339 0.0075 -0.0132 -0.0238 0.4611 -0.0751 -0.1705 0.1276 37. (0.00021) RY*( 5) C 1 s( 13.60%)p 3.15( 42.79%)d 3.21( 43.60%) 0.0000 0.0122 0.2005 0.3071 -0.0372 -0.0016 0.0599 0.0337 -0.4362 0.0213 0.2383 0.2156 0.3466 0.0035 0.0342 0.0498 0.0733 -0.2632 0.1102 -0.0972 0.0394 -0.0513 0.0419 -0.3102 0.2160 0.3579 -0.2612 38. (0.00015) RY*( 6) C 1 s( 22.15%)p 2.17( 48.10%)d 1.34( 29.75%) 0.0000 -0.0042 0.4208 -0.2061 0.0433 -0.0147 -0.2248 -0.2954 0.0657 0.0220 0.1290 -0.5638 0.0518 0.0041 0.0179 -0.0111 0.0231 -0.2333 -0.2009 -0.0472 -0.0242 0.0866 -0.0523 -0.2115 0.3375 -0.1719 0.0381 39. (0.00016) RY*( 7) C 1 s( 0.99%)p 7.15( 7.09%)d92.72( 91.92%) 0.0000 0.0013 0.0066 0.0993 -0.0009 -0.0002 -0.0281 -0.1107 -0.0594 0.0003 0.0347 -0.0212 0.0472 -0.0025 -0.1697 0.0483 -0.1388 -0.1082 0.0540 0.7705 -0.3907 0.2839 -0.2087 0.1218 -0.0147 0.1071 -0.0877 40. (0.00007) RY*( 8) C 1 s( 5.20%)p 6.15( 31.95%)d12.09( 62.86%) 41. (0.00004) RY*( 9) C 1 s( 18.21%)p 2.49( 45.35%)d 2.00( 36.44%) 42. (0.00001) RY*(10) C 1 s( 11.60%)p 3.89( 45.07%)d 3.74( 43.33%) 43. (0.00000) RY*(11) C 1 s( 0.10%)p99.99( 99.02%)d 8.36( 0.87%) 44. (0.00001) RY*(12) C 1 s( 2.94%)p17.35( 50.94%)d15.71( 46.13%) 45. (0.00000) RY*(13) C 1 s( 90.91%)p 0.07( 6.52%)d 0.03( 2.57%) 46. (0.00000) RY*(14) C 1 s( 4.95%)p 1.44( 7.13%)d17.76( 87.92%) 47. (0.00000) RY*(15) C 1 s( 0.06%)p99.99( 95.60%)d73.34( 4.34%) 48. (0.00000) RY*(16) C 1 s( 0.04%)p31.11( 1.11%)d99.99( 98.86%) 49. (0.00000) RY*(17) C 1 s( 0.06%)p43.79( 2.50%)d99.99( 97.45%) 50. (0.00000) RY*(18) C 1 s( 0.10%)p 3.66( 0.38%)d99.99( 99.51%) 51. (0.00001) RY*(19) C 1 s( 10.46%)p 6.89( 72.12%)d 1.67( 17.42%) 52. (0.00001) RY*(20) C 1 s( 13.14%)p 1.19( 15.58%)d 5.42( 71.28%) 53. (0.00000) RY*(21) C 1 s( 70.35%)p 0.30( 21.25%)d 0.12( 8.41%) 54. (0.00000) RY*(22) C 1 s( 0.53%)p 2.78( 1.47%)d99.99( 98.00%) 55. (0.01573) RY*( 1) C 2 s( 6.31%)p14.69( 92.64%)d 0.17( 1.05%) 0.0000 0.0425 0.2463 -0.0190 -0.0152 -0.0242 -0.2496 0.0252 0.0002 -0.0351 -0.9251 0.0461 0.0232 -0.0046 -0.0560 -0.0010 0.0036 0.0434 0.0606 0.0008 0.0046 0.0058 0.0046 -0.0559 -0.0396 -0.0075 -0.0117 56. (0.00602) RY*( 2) C 2 s( 0.74%)p99.99( 91.69%)d10.31( 7.58%) -0.0000 0.0326 0.0414 0.0649 -0.0191 -0.0191 -0.9126 -0.1180 0.0197 -0.0032 0.2461 -0.0886 -0.0283 0.0050 -0.0108 0.0055 -0.0005 0.1826 -0.1036 0.0177 -0.0121 -0.0467 -0.0052 0.1323 -0.0697 -0.0092 0.0810 57. (0.00218) RY*( 3) C 2 s( 9.74%)p 3.03( 29.50%)d 6.24( 60.76%) 0.0000 0.0020 0.2959 -0.0984 0.0122 0.0185 -0.1985 0.4554 -0.1275 -0.0043 0.1569 0.0606 0.0150 0.0076 -0.0244 -0.0174 0.0469 -0.3790 -0.0740 -0.0418 -0.0471 -0.1396 0.0007 -0.5789 0.2128 -0.0909 -0.2153 58. (0.00201) RY*( 4) C 2 s( 0.60%)p17.70( 10.61%)d99.99( 88.79%) -0.0000 -0.0034 0.0584 0.0447 0.0238 -0.0051 0.0912 -0.1751 0.0376 -0.0038 -0.0204 0.0017 -0.0135 0.0204 0.1182 -0.0534 0.2187 0.0309 0.0222 -0.0953 -0.1922 -0.8945 -0.0333 0.0233 -0.1394 -0.1325 0.0420 59. (0.00114) RY*( 5) C 2 s( 36.61%)p 0.48( 17.44%)d 1.26( 45.95%) 0.0000 -0.0023 0.6025 0.0543 -0.0083 -0.0104 0.0596 -0.1050 0.1618 -0.0225 0.1741 -0.1986 0.1346 0.0050 -0.2110 0.0021 -0.0249 -0.2706 0.4246 0.0453 0.0485 0.0845 0.0395 0.1052 -0.4184 0.0424 0.0703 60. (0.00064) RY*( 6) C 2 s( 3.71%)p16.97( 62.97%)d 8.98( 33.32%) 0.0000 -0.0012 0.1906 0.0275 -0.0018 -0.0026 -0.0099 -0.0359 0.0229 -0.0013 0.0030 0.0258 -0.0090 -0.0283 0.7812 -0.0872 0.0911 -0.0784 -0.0545 -0.4803 -0.1105 0.2411 -0.0579 0.0268 -0.1328 0.0331 0.0152 61. (0.00045) RY*( 7) C 2 s( 19.71%)p 1.39( 27.48%)d 2.68( 52.81%) -0.0000 -0.0111 0.4422 0.0335 0.0183 -0.0064 0.1390 -0.2577 -0.0093 -0.0001 0.0494 0.3402 -0.2307 0.0035 -0.0863 0.0519 -0.0857 0.0250 -0.6815 0.1693 0.0134 0.0574 0.0595 0.0369 -0.1211 -0.1025 -0.0302 62. (0.00035) RY*( 8) C 2 s( 13.48%)p 0.73( 9.89%)d 5.68( 76.63%) -0.0000 -0.0103 0.3629 -0.0466 -0.0298 -0.0142 0.0345 -0.1045 -0.2289 -0.0018 0.0860 0.0713 -0.1386 -0.0014 0.0433 -0.0129 0.0208 0.3130 0.3314 -0.0205 0.0059 -0.0067 0.0023 0.3010 0.5159 -0.1302 -0.4292 63. (0.00018) RY*( 9) C 2 s( 5.34%)p11.37( 60.71%)d 6.36( 33.95%) 0.0000 -0.0021 0.1198 0.1770 -0.0877 -0.0139 0.0788 0.1094 -0.2649 -0.0135 -0.0700 -0.6064 0.3801 -0.0014 -0.0022 -0.0234 -0.0268 -0.1479 -0.4069 -0.0095 0.0456 -0.0583 -0.0908 0.3050 0.2068 -0.0417 0.0259 64. (0.00012) RY*(10) C 2 s( 10.49%)p 1.61( 16.90%)d 6.92( 72.61%) -0.0000 0.0070 0.2912 0.0762 0.1193 -0.0057 0.0793 0.3361 0.1661 0.0008 0.0484 0.0507 -0.1219 -0.0011 0.0410 0.0205 -0.0146 0.2784 0.0303 0.0460 0.0267 -0.0699 -0.1754 0.0074 0.3217 0.2329 0.6719 65. (0.00007) RY*(11) C 2 s( 32.24%)p 1.17( 37.79%)d 0.93( 29.96%) 66. (0.00003) RY*(12) C 2 s( 27.83%)p 0.81( 22.66%)d 1.78( 49.51%) 67. (0.00003) RY*(13) C 2 s( 5.57%)p 7.09( 39.51%)d 9.85( 54.91%) 68. (0.00002) RY*(14) C 2 s( 1.02%)p 8.50( 8.68%)d88.45( 90.30%) 69. (0.00000) RY*(15) C 2 s( 1.41%)p19.59( 27.71%)d50.13( 70.88%) 70. (0.00000) RY*(16) C 2 s( 0.22%)p15.21( 3.32%)d99.99( 96.46%) 71. (0.00000) RY*(17) C 2 s( 93.63%)p 0.02( 2.11%)d 0.05( 4.26%) 72. (0.00000) RY*(18) C 2 s( 0.05%)p99.99( 97.31%)d52.91( 2.64%) 73. (0.00000) RY*(19) C 2 s( 0.16%)p99.99( 89.65%)d61.93( 10.18%) 74. (0.00000) RY*(20) C 2 s( 25.29%)p 2.18( 55.02%)d 0.78( 19.69%) 75. (0.00000) RY*(21) C 2 s( 4.20%)p 0.72( 3.04%)d22.06( 92.75%) 76. (0.00001) RY*(22) C 2 s( 1.91%)p48.92( 93.38%)d 2.47( 4.71%) 77. (0.00856) RY*( 1) C 3 s( 0.10%)p99.99( 95.77%)d42.67( 4.13%) 0.0000 0.0050 -0.0158 0.0259 0.0047 -0.0361 0.9613 -0.0352 0.0445 -0.0095 -0.1702 -0.0064 0.0066 0.0001 0.0044 0.0006 0.0011 0.0455 -0.0201 -0.0006 -0.0016 0.0110 -0.0082 0.0276 -0.1757 0.0700 -0.0460 78. (0.00638) RY*( 2) C 3 s( 3.87%)p23.67( 91.50%)d 1.20( 4.64%) 0.0000 0.0036 0.1965 -0.0041 0.0033 0.0008 0.1509 -0.0008 0.0104 0.0292 0.9405 0.0253 -0.0489 -0.0010 0.0599 0.0118 0.0021 -0.0863 0.1120 -0.0103 0.0120 -0.0034 -0.0019 0.0356 -0.0694 0.1362 -0.0388 79. (0.00168) RY*( 3) C 3 s( 39.42%)p 0.65( 25.67%)d 0.89( 34.90%) -0.0000 0.0093 0.6275 0.0189 0.0090 0.0158 -0.0559 0.0680 -0.0166 -0.0023 -0.2318 0.0514 0.0774 0.0060 0.3908 0.1784 0.0390 -0.3528 0.0614 -0.3379 0.0025 0.2044 -0.0440 0.0665 -0.1260 0.2040 -0.0311 80. (0.00126) RY*( 4) C 3 s( 11.90%)p 2.94( 34.96%)d 4.47( 53.14%) -0.0000 -0.0032 0.3376 -0.0710 -0.0001 0.0069 -0.0103 -0.0242 0.0462 0.0065 -0.0805 0.0357 0.0561 -0.0067 -0.5254 -0.2260 -0.0924 -0.4569 0.0753 0.3365 -0.0153 -0.2326 0.0364 0.2773 -0.2017 -0.1349 0.1110 81. (0.00087) RY*( 5) C 3 s( 29.60%)p 0.44( 12.99%)d 1.94( 57.42%) 0.0000 0.0122 0.5318 0.1139 -0.0086 0.0089 0.0080 0.1718 -0.1274 -0.0006 -0.0421 0.0924 -0.1126 -0.0043 -0.2124 -0.1249 -0.0167 0.4040 -0.2750 0.2434 0.0201 -0.0519 0.0119 -0.4297 0.1534 0.2393 -0.0855 82. (0.00078) RY*( 6) C 3 s( 1.46%)p10.48( 15.26%)d57.21( 83.29%) -0.0000 -0.0051 0.1185 -0.0187 0.0117 0.0088 -0.0998 -0.1126 0.1009 0.0044 0.0180 0.2302 -0.2418 0.0006 0.0802 0.0179 0.0334 0.4354 -0.3933 -0.0181 0.0193 0.0468 -0.0272 0.5983 -0.3394 -0.0701 0.0831 83. (0.00046) RY*( 7) C 3 s( 0.25%)p99.99( 27.14%)d99.99( 72.61%) -0.0000 0.0007 -0.0128 0.0445 0.0177 0.0017 -0.0234 -0.0101 0.0027 -0.0039 -0.0356 -0.0766 0.1399 -0.0160 0.4813 0.0534 0.0965 -0.0176 0.0626 0.6928 0.2377 -0.1277 -0.3993 0.0595 -0.0335 0.0693 0.0119 84. (0.00033) RY*( 8) C 3 s( 0.09%)p41.29( 3.63%)d99.99( 96.28%) -0.0000 -0.0005 0.0079 0.0199 0.0205 0.0011 -0.0199 0.0099 -0.0132 -0.0025 -0.0083 -0.0960 0.0882 0.0004 0.1357 -0.0089 0.0092 0.0266 0.0621 0.3300 0.2016 0.3777 0.8057 0.0388 -0.0957 -0.0262 -0.0741 85. (0.00025) RY*( 9) C 3 s( 0.28%)p99.99( 37.72%)d99.99( 62.00%) -0.0000 0.0091 -0.0017 -0.0114 0.0510 0.0078 -0.1115 0.0767 0.0140 -0.0167 -0.0383 -0.4030 0.3673 0.0021 -0.2150 -0.0955 -0.0649 0.3667 0.3547 -0.0591 -0.1356 0.1035 -0.1264 0.2118 -0.2555 0.4265 -0.1380 86. (0.00018) RY*(10) C 3 s( 6.11%)p 5.82( 35.58%)d 9.55( 58.31%) -0.0000 -0.0164 0.2381 -0.0259 -0.0588 -0.0053 0.0349 0.0903 -0.3469 -0.0073 0.0409 -0.4510 -0.0187 0.0015 0.1071 0.0766 0.0565 0.2163 0.1229 -0.0820 -0.0469 -0.1475 -0.0055 -0.1186 -0.2391 -0.6266 0.1632 87. (0.00012) RY*(11) C 3 s( 1.38%)p36.89( 51.07%)d34.35( 47.55%) 0.0000 0.0021 -0.0814 0.0824 0.0208 -0.0021 -0.0165 -0.0045 -0.1148 0.0042 -0.0052 -0.3951 -0.5534 -0.0033 -0.1858 -0.0137 0.0080 -0.2175 -0.1163 0.1053 0.0735 0.5592 -0.2739 -0.0145 -0.0693 0.0713 -0.0192 88. (0.00008) RY*(12) C 3 s( 27.77%)p 0.36( 9.92%)d 2.24( 62.31%) 89. (0.00006) RY*(13) C 3 s( 2.31%)p22.29( 51.44%)d20.04( 46.26%) 90. (0.00005) RY*(14) C 3 s( 60.56%)p 0.12( 7.18%)d 0.53( 32.26%) 91. (0.00005) RY*(15) C 3 s( 5.80%)p12.29( 71.34%)d 3.94( 22.86%) 92. (0.00003) RY*(16) C 3 s( 1.27%)p38.81( 49.48%)d38.63( 49.24%) 93. (0.00001) RY*(17) C 3 s( 4.01%)p19.59( 78.62%)d 4.33( 17.36%) 94. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 99.53%)d 0.00( 0.46%) 95. (0.00000) RY*(19) C 3 s( 97.25%)p 0.01( 0.74%)d 0.02( 2.01%) 96. (0.00000) RY*(20) C 3 s( 0.08%)p54.59( 4.11%)d99.99( 95.81%) 97. (0.00000) RY*(21) C 3 s( 0.64%)p99.99( 96.27%)d 4.80( 3.09%) 98. (0.00000) RY*(22) C 3 s( 5.89%)p 0.05( 0.28%)d15.93( 93.83%) 99. (0.00755) RY*( 1) C 4 s( 1.75%)p52.68( 92.38%)d 3.34( 5.86%) 0.0000 -0.0198 0.1297 -0.0107 0.0141 -0.0123 0.5431 -0.0223 -0.0164 -0.0188 0.7870 -0.0748 0.0109 0.0015 -0.0505 -0.0015 -0.0023 0.0222 -0.2021 -0.0021 0.0068 -0.0035 0.0048 -0.0532 0.1191 0.0059 0.0128 100. (0.00347) RY*( 2) C 4 s( 0.19%)p99.99( 96.01%)d20.47( 3.80%) 0.0000 0.0024 0.0311 0.0273 0.0118 -0.0014 -0.0500 -0.0050 0.0081 0.0019 -0.0295 0.0301 -0.0170 0.0148 -0.9420 -0.2525 -0.0643 0.0270 -0.0117 0.1584 -0.0588 0.0819 0.0128 -0.0045 -0.0111 0.0326 -0.0224 101. (0.00298) RY*( 3) C 4 s( 1.05%)p88.59( 92.62%)d 6.06( 6.34%) -0.0000 0.0077 0.0896 -0.0442 -0.0202 0.0425 0.7607 -0.1099 -0.0989 -0.0045 -0.4981 0.2728 0.0201 0.0018 -0.0211 -0.0170 -0.0107 -0.1546 0.1247 0.0080 -0.0082 -0.0175 0.0113 -0.0630 0.0653 -0.1068 0.0609 102. (0.00110) RY*( 4) C 4 s( 55.52%)p 0.11( 6.38%)d 0.69( 38.10%) -0.0000 0.0094 0.7438 -0.0081 0.0416 0.0121 -0.1696 0.0647 0.0122 0.0091 0.1016 0.0768 -0.1155 -0.0016 0.0281 -0.0108 0.0067 -0.5328 0.2886 0.0189 -0.0244 -0.0010 -0.0025 0.0035 -0.0312 0.0934 -0.0563 103. (0.00062) RY*( 5) C 4 s( 13.33%)p 3.06( 40.81%)d 3.44( 45.87%) -0.0000 0.0027 0.3581 0.0698 0.0119 0.0166 0.1048 0.2864 -0.4442 0.0039 -0.1502 -0.2480 0.1785 -0.0013 0.0288 -0.0262 0.0049 0.2685 -0.2910 0.0087 -0.0317 0.0733 -0.0272 0.3454 -0.4167 0.0167 -0.0384 104. (0.00047) RY*( 6) C 4 s( 7.70%)p 5.02( 38.64%)d 6.97( 53.67%) 0.0000 -0.0047 -0.1761 0.2139 0.0131 -0.0212 0.0781 -0.5066 -0.0380 -0.0041 0.0437 -0.3149 -0.0036 0.0019 -0.0699 0.1229 -0.0256 -0.2453 0.2205 0.0201 0.1645 -0.1141 -0.0136 0.6106 -0.0751 0.0130 -0.0924 105. (0.00043) RY*( 7) C 4 s( 1.26%)p13.96( 17.55%)d64.59( 81.19%) -0.0000 0.0023 0.0959 -0.0580 -0.0010 0.0066 -0.0298 0.1187 -0.0305 0.0030 -0.0218 0.1021 0.0139 0.0102 -0.1382 0.3105 -0.1812 0.1035 -0.0613 0.0851 0.5914 -0.6504 -0.0312 -0.1050 -0.0315 0.0627 0.0252 106. (0.00020) RY*( 8) C 4 s( 0.05%)p99.99( 13.82%)d99.99( 86.13%) 0.0000 0.0016 -0.0033 0.0209 0.0072 -0.0012 -0.0218 0.0025 -0.0320 0.0013 0.0149 0.1096 0.0372 0.0030 -0.1779 0.3018 -0.0160 -0.0200 -0.0369 -0.6723 -0.3421 -0.2203 0.4839 0.0436 -0.0597 0.0292 -0.0394 107. (0.00021) RY*( 9) C 4 s( 11.47%)p 3.25( 37.32%)d 4.46( 51.21%) -0.0000 0.0134 0.3262 0.0766 0.0470 0.0117 -0.0408 -0.5188 -0.0481 0.0131 -0.1770 -0.2358 0.0998 -0.0006 0.0425 -0.0302 0.0130 0.3121 -0.1446 -0.0398 -0.0230 -0.0112 0.0330 -0.2714 0.3399 0.4018 -0.1995 108. (0.00013) RY*(10) C 4 s( 32.27%)p 1.20( 38.82%)d 0.90( 28.91%) -0.0000 -0.0116 0.0319 0.5640 -0.0583 0.0116 0.0578 0.1590 0.1484 -0.0125 -0.1626 -0.4105 -0.3760 0.0016 -0.0194 0.0202 0.0127 -0.1983 -0.2996 -0.0378 0.0110 -0.0785 0.0344 -0.2308 0.0853 -0.3010 0.0043 109. (0.00007) RY*(11) C 4 s( 2.27%)p18.79( 42.61%)d24.31( 55.12%) 110. (0.00005) RY*(12) C 4 s( 34.23%)p 0.93( 31.77%)d 0.99( 34.00%) 111. (0.00006) RY*(13) C 4 s( 0.18%)p99.99( 43.18%)d99.99( 56.64%) 112. (0.00001) RY*(14) C 4 s( 28.24%)p 0.22( 6.31%)d 2.32( 65.45%) 113. (0.00002) RY*(15) C 4 s( 5.82%)p 5.79( 33.74%)d10.38( 60.44%) 114. (0.00002) RY*(16) C 4 s( 4.42%)p17.87( 79.08%)d 3.73( 16.50%) 115. (0.00000) RY*(17) C 4 s( 0.08%)p99.99( 96.92%)d38.31( 3.00%) 116. (0.00000) RY*(18) C 4 s( 0.01%)p 1.00( 0.67%)d99.99( 99.33%) 117. (0.00001) RY*(19) C 4 s( 8.07%)p 6.31( 50.91%)d 5.08( 41.02%) 118. (0.00000) RY*(20) C 4 s( 88.91%)p 0.06( 5.74%)d 0.06( 5.35%) 119. (0.00000) RY*(21) C 4 s( 0.03%)p99.99( 31.92%)d99.99( 68.05%) 120. (0.00000) RY*(22) C 4 s( 3.28%)p 0.92( 3.01%)d28.57( 93.71%) 121. (0.00656) RY*( 1) C 5 s( 0.34%)p99.99( 88.29%)d33.32( 11.36%) 0.0000 -0.0206 0.0496 -0.0229 0.0018 0.0131 -0.4938 -0.0583 -0.0245 -0.0260 0.7910 0.0807 0.0238 0.0013 -0.0378 -0.0043 -0.0023 -0.0926 0.2573 0.0040 -0.0114 -0.0017 0.0084 -0.0865 0.1707 0.0438 -0.0108 122. (0.00225) RY*( 2) C 5 s( 0.12%)p99.99( 99.30%)d 4.60( 0.57%) -0.0000 -0.0013 0.0201 0.0153 0.0246 0.0419 0.8124 0.1305 -0.2134 0.0271 0.4918 0.1201 -0.1081 -0.0013 0.0031 -0.0041 0.0069 0.0009 -0.0172 -0.0029 0.0046 -0.0058 0.0033 -0.0522 0.0461 -0.0177 0.0140 123. (0.00137) RY*( 3) C 5 s( 0.18%)p99.99( 86.84%)d71.37( 12.97%) -0.0000 0.0001 0.0406 -0.0124 0.0041 0.0009 0.0170 -0.0164 -0.0116 0.0021 -0.0251 0.0011 -0.0180 0.0183 -0.8988 0.2097 -0.1211 0.0186 -0.0142 0.0022 0.1483 0.3263 -0.0076 -0.0048 0.0006 -0.0258 0.0005 124. (0.00084) RY*( 4) C 5 s( 47.06%)p 0.39( 18.27%)d 0.74( 34.67%) -0.0000 0.0069 0.6778 -0.1033 0.0232 0.0005 -0.0553 -0.2655 -0.1057 0.0157 0.0753 -0.2027 -0.2217 -0.0017 0.0387 -0.0165 0.0116 0.3800 -0.4057 -0.0059 -0.0058 -0.0141 -0.0009 0.0605 0.1267 0.1122 -0.0717 125. (0.00061) RY*( 5) C 5 s( 8.94%)p 4.19( 37.42%)d 6.00( 53.64%) -0.0000 0.0086 0.2974 -0.0110 -0.0272 -0.0052 -0.0474 0.5055 0.2444 0.0030 0.1050 0.2101 0.0383 -0.0006 0.0010 -0.0041 -0.0038 0.1484 0.1088 -0.0033 -0.0035 0.0318 -0.0272 0.4180 -0.5298 0.1786 -0.1159 126. (0.00046) RY*( 6) C 5 s( 0.18%)p 5.70( 1.03%)d99.99( 98.79%) 0.0000 0.0006 -0.0077 0.0417 0.0009 -0.0007 -0.0056 0.0257 -0.0046 -0.0007 0.0026 -0.0291 -0.0094 -0.0074 0.0565 -0.0379 -0.0626 0.0470 0.0171 0.7419 0.4462 -0.0366 0.4823 -0.0196 -0.0140 0.0146 -0.0346 127. (0.00021) RY*( 7) C 5 s( 57.36%)p 0.38( 21.89%)d 0.36( 20.75%) -0.0000 0.0003 0.4132 0.6347 -0.0071 -0.0038 0.0959 -0.0878 0.3315 0.0115 -0.1384 0.2227 -0.1357 -0.0015 0.0415 0.0490 0.0258 -0.2019 0.2858 -0.0577 0.0737 0.0354 0.0041 -0.1513 0.2196 -0.0237 -0.0578 128. (0.00011) RY*( 8) C 5 s( 3.17%)p10.93( 34.61%)d19.65( 62.22%) -0.0000 -0.0105 0.1368 -0.1132 -0.0056 0.0057 0.0584 -0.2301 0.0967 0.0025 -0.0325 0.2323 0.0273 0.0024 -0.2231 -0.3618 -0.2095 -0.1354 0.0377 0.3840 -0.5930 -0.2317 -0.0243 0.0814 -0.0641 -0.1803 0.0763 129. (0.00011) RY*( 9) C 5 s( 20.17%)p 0.22( 4.51%)d 3.73( 75.32%) 0.0000 -0.0196 -0.2065 0.3982 0.0092 0.0104 -0.0678 -0.0650 -0.1023 -0.0269 0.0684 0.1282 0.0616 0.0012 -0.0015 -0.0052 -0.0034 0.6103 0.0288 -0.0297 -0.0110 -0.0201 0.0050 0.3225 0.0737 -0.5035 0.1244 130. (0.00007) RY*(10) C 5 s( 6.40%)p 8.03( 51.38%)d 6.60( 42.22%) 131. (0.00004) RY*(11) C 5 s( 3.68%)p19.00( 69.89%)d 7.19( 26.43%) 132. (0.00004) RY*(12) C 5 s( 17.90%)p 2.15( 38.53%)d 2.43( 43.56%) 133. (0.00000) RY*(13) C 5 s( 98.77%)p 0.01( 0.74%)d 0.00( 0.49%) 134. (0.00001) RY*(14) C 5 s( 3.74%)p 5.79( 21.67%)d19.94( 74.59%) 135. (0.00001) RY*(15) C 5 s( 3.77%)p16.38( 61.78%)d 9.13( 34.45%) 136. (0.00001) RY*(16) C 5 s( 16.59%)p 2.43( 40.28%)d 2.60( 43.12%) 137. (0.00000) RY*(17) C 5 s( 0.02%)p99.99( 9.80%)d99.99( 90.18%) 138. (0.00001) RY*(18) C 5 s( 5.75%)p 6.57( 37.76%)d 9.82( 56.49%) 139. (0.00000) RY*(19) C 5 s( 0.02%)p25.63( 0.45%)d99.99( 99.53%) 140. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00( 78.05%)d 0.28( 21.94%) 141. (0.00000) RY*(21) C 5 s( 0.03%)p99.99( 96.08%)d99.99( 3.89%) 142. (0.00000) RY*(22) C 5 s( 5.93%)p 0.27( 1.57%)d15.61( 92.50%) 143. (0.00668) RY*( 1) C 6 s( 1.32%)p68.40( 90.14%)d 6.48( 8.55%) 0.0000 -0.0215 0.1035 -0.0439 0.0090 0.0276 -0.9398 -0.1273 -0.0351 0.0002 -0.0002 -0.0010 0.0015 -0.0001 0.0026 -0.0021 0.0006 0.0005 -0.0004 0.0020 -0.0018 0.0048 -0.0128 0.0785 -0.2809 0.0137 0.0033 144. (0.00223) RY*( 2) C 6 s( 0.03%)p99.99( 99.17%)d26.48( 0.80%) -0.0000 0.0005 0.0171 0.0024 0.0009 -0.0005 0.0006 -0.0006 0.0037 -0.0526 -0.9421 -0.2120 0.2360 0.0038 -0.0037 0.0210 -0.0158 0.0726 -0.0462 -0.0201 0.0068 -0.0006 -0.0012 -0.0078 0.0041 0.0042 -0.0034 145. (0.00212) RY*( 3) C 6 s( 0.17%)p99.99( 88.14%)d66.79( 11.69%) -0.0000 0.0008 0.0413 -0.0035 0.0056 -0.0010 -0.0044 0.0263 0.0063 -0.0038 -0.0058 -0.0304 0.0097 -0.0267 0.9071 -0.2183 0.0912 0.0148 -0.0029 0.3260 -0.0932 0.0043 0.0037 -0.0321 0.0225 0.0079 -0.0061 146. (0.00119) RY*( 4) C 6 s( 51.27%)p 0.06( 2.82%)d 0.90( 45.91%) -0.0000 0.0084 0.7111 -0.0790 0.0262 -0.0149 -0.0843 0.0843 0.1020 0.0011 0.0146 -0.0014 -0.0203 0.0009 -0.0522 0.0073 -0.0017 -0.0132 0.0129 -0.0293 0.0119 -0.0213 0.0046 -0.5651 0.3482 0.0952 -0.0875 147. (0.00065) RY*( 5) C 6 s( 0.02%)p99.99( 51.01%)d99.99( 48.97%) -0.0000 0.0000 0.0125 -0.0070 -0.0004 -0.0002 -0.0010 0.0043 0.0069 -0.0064 -0.0011 0.6316 0.3315 0.0000 0.0080 -0.0307 -0.0142 0.3629 -0.5975 -0.0088 0.0241 0.0004 -0.0040 -0.0167 0.0026 -0.0053 0.0011 148. (0.00040) RY*( 6) C 6 s( 0.01%)p 1.00( 0.09%)d99.99( 99.90%) 0.0000 -0.0002 -0.0054 0.0064 0.0052 0.0003 -0.0007 0.0061 -0.0022 -0.0006 0.0009 0.0036 0.0008 -0.0088 0.0256 -0.0016 0.0103 -0.0027 0.0082 -0.0506 0.0238 -0.6067 -0.7873 0.0274 0.0327 0.0414 0.0663 149. (0.00019) RY*( 7) C 6 s( 51.06%)p 0.50( 25.37%)d 0.46( 23.57%) -0.0000 -0.0026 0.5069 0.5031 -0.0248 -0.0124 0.2151 -0.3894 0.2355 0.0007 0.0103 -0.0044 0.0030 -0.0002 0.0046 0.0062 -0.0020 0.0166 0.0022 0.0140 -0.0109 0.0007 -0.0195 0.2638 -0.3959 -0.0861 -0.0310 150. (0.00012) RY*( 8) C 6 s( 35.33%)p 0.09( 3.21%)d 1.74( 61.46%) 0.0000 -0.0199 -0.3111 0.4961 0.0998 0.0287 -0.0749 -0.1278 -0.0938 0.0002 0.0051 -0.0146 0.0168 0.0002 0.0013 0.0046 -0.0028 0.0000 0.0001 0.0086 -0.0074 -0.0644 0.0150 -0.6119 -0.0587 -0.4711 0.1013 151. (0.00006) RY*( 9) C 6 s( 0.05%)p99.99( 80.19%)d99.99( 19.75%) 152. (0.00004) RY*(10) C 6 s( 16.43%)p 4.03( 66.26%)d 1.05( 17.31%) 153. (0.00003) RY*(11) C 6 s( 0.19%)p79.03( 14.70%)d99.99( 85.11%) 154. (0.00002) RY*(12) C 6 s( 15.06%)p 1.01( 15.21%)d 4.63( 69.74%) 155. (0.00000) RY*(13) C 6 s( 4.96%)p16.75( 83.10%)d 2.40( 11.93%) 156. (0.00000) RY*(14) C 6 s( 0.02%)p99.99( 54.63%)d99.99( 45.36%) 157. (0.00001) RY*(15) C 6 s( 0.74%)p17.62( 12.96%)d99.99( 86.31%) 158. (0.00000) RY*(16) C 6 s( 0.14%)p11.42( 1.58%)d99.99( 98.28%) 159. (0.00000) RY*(17) C 6 s( 0.05%)p 4.24( 0.21%)d99.99( 99.73%) 160. (0.00000) RY*(18) C 6 s( 94.75%)p 0.05( 5.08%)d 0.00( 0.18%) 161. (0.00000) RY*(19) C 6 s( 0.10%)p99.99( 99.44%)d 4.79( 0.46%) 162. (0.00000) RY*(20) C 6 s( 27.81%)p 0.22( 6.08%)d 2.38( 66.11%) 163. (0.00000) RY*(21) C 6 s( 0.03%)p99.99( 99.87%)d 4.17( 0.11%) 164. (0.00000) RY*(22) C 6 s( 0.61%)p 1.47( 0.89%)d99.99( 98.50%) 165. (0.00666) RY*( 1) C 7 s( 0.44%)p99.99( 88.79%)d24.44( 10.77%) 0.0000 -0.0209 0.0565 -0.0276 0.0036 0.0139 -0.4817 -0.0542 -0.0302 0.0250 -0.8010 -0.0833 -0.0135 -0.0015 0.0489 0.0040 0.0028 0.1043 -0.2485 -0.0088 0.0155 -0.0002 0.0069 -0.0883 0.1595 0.0369 -0.0049 166. (0.00220) RY*( 2) C 7 s( 0.34%)p99.99( 99.20%)d 1.36( 0.46%) 0.0000 0.0017 0.0550 -0.0143 -0.0126 -0.0437 -0.8182 -0.1480 0.2103 0.0251 0.4741 0.1206 -0.1068 -0.0005 -0.0556 -0.0059 0.0030 -0.0051 -0.0048 0.0067 0.0010 -0.0007 -0.0045 0.0479 -0.0352 0.0281 -0.0130 167. (0.00159) RY*( 3) C 7 s( 0.38%)p99.99( 90.59%)d23.84( 9.03%) 0.0000 -0.0006 0.0600 -0.0025 0.0136 -0.0010 -0.0235 -0.0089 0.0049 -0.0017 0.0607 -0.0119 0.0101 -0.0277 0.9240 -0.1735 0.1295 -0.0209 0.0209 0.0011 -0.0473 0.2894 -0.0303 0.0058 -0.0089 -0.0471 0.0132 168. (0.00087) RY*( 4) C 7 s( 55.55%)p 0.16( 9.01%)d 0.64( 35.45%) -0.0000 0.0100 0.7424 -0.0610 0.0234 -0.0012 -0.0062 -0.0755 -0.0448 -0.0177 -0.1189 0.1429 0.2131 0.0023 -0.0430 0.0118 -0.0078 -0.4238 0.3444 -0.0077 0.0012 -0.0114 0.0036 0.1351 0.0322 0.1664 -0.0951 169. (0.00062) RY*( 5) C 7 s( 1.81%)p25.54( 46.13%)d28.82( 52.07%) -0.0000 0.0055 0.1276 -0.0355 -0.0221 -0.0058 -0.0431 0.5632 0.2521 0.0015 -0.0772 -0.2523 -0.0931 0.0003 -0.0042 0.0178 0.0045 -0.0143 -0.1855 -0.0001 0.0110 0.0223 -0.0313 0.4045 -0.5515 0.1145 -0.0600 170. (0.00053) RY*( 6) C 7 s( 0.05%)p82.81( 4.22%)d99.99( 95.73%) 0.0000 -0.0023 0.0037 0.0155 0.0158 0.0003 -0.0021 -0.0237 0.0064 0.0004 0.0107 -0.0280 -0.0107 -0.0081 0.0293 0.1592 0.1198 -0.0247 -0.0252 -0.8047 -0.3187 -0.0690 0.4455 0.0148 -0.0260 -0.0509 -0.0163 171. (0.00021) RY*( 7) C 7 s( 3.11%)p 6.78( 21.09%)d24.37( 75.80%) 0.0000 -0.0113 0.1272 0.1144 0.0415 0.0047 0.0315 -0.1824 0.0499 0.0016 0.0379 -0.1815 0.0041 0.0016 0.1594 0.3018 0.1523 0.0475 -0.0512 -0.1918 0.6924 -0.3799 -0.1251 0.1110 -0.0152 -0.2287 0.1097 172. (0.00018) RY*( 8) C 7 s( 48.31%)p 0.37( 17.64%)d 0.70( 34.05%) -0.0000 0.0073 0.3575 0.5952 -0.0313 -0.0058 0.1248 -0.1037 0.2457 -0.0138 0.1413 -0.1665 0.1911 0.0010 -0.0398 -0.0469 -0.0384 0.2637 -0.3914 0.0371 -0.1077 0.0796 0.0086 -0.1810 0.1091 0.1603 -0.1674 173. (0.00012) RY*( 9) C 7 s( 8.86%)p 2.79( 24.71%)d 7.50( 66.43%) 0.0000 -0.0211 -0.1132 0.2733 -0.0253 0.0164 0.0031 -0.3321 0.0577 0.0201 -0.0680 -0.3188 -0.0994 0.0000 -0.0797 -0.0799 -0.0625 -0.4636 -0.0796 0.1415 -0.2219 0.1087 0.0262 0.3798 0.0258 -0.4590 0.0757 174. (0.00008) RY*(10) C 7 s( 17.41%)p 3.13( 54.58%)d 1.61( 28.01%) 175. (0.00006) RY*(11) C 7 s( 29.94%)p 0.65( 19.33%)d 1.69( 50.72%) 176. (0.00002) RY*(12) C 7 s( 17.88%)p 2.30( 41.17%)d 2.29( 40.96%) 177. (0.00002) RY*(13) C 7 s( 0.35%)p40.96( 14.49%)d99.99( 85.16%) 178. (0.00002) RY*(14) C 7 s( 12.49%)p 1.63( 20.30%)d 5.38( 67.20%) 179. (0.00002) RY*(15) C 7 s( 2.77%)p25.78( 71.43%)d 9.31( 25.80%) 180. (0.00000) RY*(16) C 7 s( 0.04%)p99.99( 96.31%)d84.77( 3.65%) 181. (0.00000) RY*(17) C 7 s( 0.07%)p99.99( 8.54%)d99.99( 91.39%) 182. (0.00000) RY*(18) C 7 s( 0.00%)p 1.00( 1.00%)d99.02( 99.00%) 183. (0.00000) RY*(19) C 7 s( 89.12%)p 0.05( 4.09%)d 0.08( 6.79%) 184. (0.00001) RY*(20) C 7 s( 5.99%)p13.92( 83.38%)d 1.77( 10.63%) 185. (0.00000) RY*(21) C 7 s( 0.00%)p 1.00( 81.54%)d 0.23( 18.45%) 186. (0.00000) RY*(22) C 7 s( 5.20%)p 0.50( 2.61%)d17.72( 92.19%) 187. (0.00686) RY*( 1) C 8 s( 1.98%)p46.14( 91.44%)d 3.32( 6.58%) 0.0000 -0.0215 0.1372 -0.0026 0.0230 -0.0173 0.3911 0.0047 0.0129 0.0206 -0.8591 0.1298 -0.0199 -0.0007 0.0700 0.0160 0.0002 -0.0340 0.2194 -0.0090 -0.0096 0.0077 0.0027 -0.0173 0.1243 0.0231 -0.0043 188. (0.00237) RY*( 2) C 8 s( 3.64%)p24.24( 88.17%)d 2.25( 8.19%) -0.0000 0.0048 0.1886 0.0265 0.0098 0.0239 0.4396 -0.0022 -0.0764 0.0015 0.2685 -0.1241 -0.0045 -0.0114 0.6884 0.3457 0.0304 0.0008 -0.0191 -0.2229 0.0298 0.1433 -0.0761 0.0080 -0.0018 -0.0584 0.0352 189. (0.00187) RY*( 3) C 8 s( 0.12%)p99.99( 95.43%)d37.07( 4.45%) -0.0000 0.0038 0.0292 0.0029 -0.0181 0.0274 0.7473 -0.1510 -0.1727 0.0101 0.2809 -0.0585 -0.0905 0.0067 -0.4587 -0.2021 -0.0214 0.0370 -0.0182 0.1367 -0.0129 -0.0992 0.0526 0.0968 -0.0033 -0.0372 0.0246 190. (0.00116) RY*( 4) C 8 s( 43.06%)p 0.14( 5.88%)d 1.19( 51.06%) -0.0000 0.0059 0.6552 -0.0097 0.0347 0.0066 -0.0934 -0.0802 0.0799 -0.0067 -0.0684 -0.0746 0.1265 0.0021 -0.1027 -0.0023 -0.0180 0.5920 -0.3816 -0.0050 0.0195 -0.0071 -0.0007 0.0565 0.0824 0.0333 -0.0540 191. (0.00056) RY*( 5) C 8 s( 21.22%)p 1.86( 39.41%)d 1.86( 39.37%) -0.0000 0.0032 0.4577 0.0520 0.0010 0.0137 -0.0841 0.4908 -0.3018 -0.0079 0.0516 0.1157 -0.0541 -0.0014 -0.1530 0.0902 -0.0650 -0.2000 0.2735 0.0811 0.1550 0.1429 -0.0021 0.2262 -0.4197 0.0026 -0.0237 192. (0.00050) RY*( 6) C 8 s( 1.53%)p11.94( 18.32%)d52.23( 80.15%) -0.0000 -0.0005 0.1144 -0.0466 -0.0093 0.0017 -0.0305 0.1044 -0.1179 -0.0014 -0.0027 0.0145 -0.0165 0.0060 0.1893 -0.3026 0.1717 -0.0336 0.0146 -0.2323 -0.5910 -0.5792 -0.0649 0.1681 -0.1670 0.0305 0.0076 193. (0.00033) RY*( 7) C 8 s( 12.45%)p 1.69( 21.08%)d 5.34( 66.46%) -0.0000 0.0001 0.3246 -0.1380 -0.0089 0.0188 0.0044 0.2768 0.1702 -0.0052 0.1264 -0.2244 0.0444 0.0010 -0.1712 0.0820 -0.0219 -0.2724 0.1666 -0.0492 -0.0694 -0.1977 0.0116 -0.5826 0.3839 -0.1240 0.1184 194. (0.00018) RY*( 8) C 8 s( 6.33%)p 2.26( 14.34%)d12.53( 79.33%) -0.0000 0.0260 0.1811 0.1658 0.0484 0.0121 0.0019 -0.3032 0.0338 -0.0133 0.1273 0.1469 0.0930 0.0019 -0.0477 0.0351 -0.0021 -0.1944 0.1718 -0.0736 -0.0830 0.0466 -0.0934 -0.1511 0.0303 0.7247 -0.3922 195. (0.00014) RY*( 9) C 8 s( 1.87%)p12.23( 22.88%)d40.22( 75.25%) -0.0000 0.0019 0.1125 0.0765 -0.0139 0.0031 -0.0258 -0.0170 -0.0065 -0.0025 0.0649 -0.0011 -0.0235 -0.0101 0.3883 -0.2456 0.1085 0.0050 0.1056 0.6598 0.1481 -0.1982 0.4768 -0.0501 0.0781 0.0592 -0.0732 196. (0.00014) RY*(10) C 8 s( 38.96%)p 0.95( 37.17%)d 0.61( 23.88%) 0.0000 -0.0110 -0.0675 0.6180 -0.0547 0.0075 0.0754 0.1204 0.1823 0.0148 0.1298 0.4192 0.3529 -0.0011 -0.0248 0.0078 -0.0168 0.2698 0.2575 -0.0599 -0.0537 -0.0796 -0.0223 -0.1234 0.0102 -0.2661 -0.0138 197. (0.00011) RY*(11) C 8 s( 9.80%)p 5.32( 52.20%)d 3.88( 38.00%) 0.0000 0.0091 -0.1910 0.2325 0.0863 -0.0017 0.0800 0.1827 0.1503 -0.0038 -0.1172 -0.3749 0.1144 -0.0138 -0.1267 0.5180 -0.0877 0.0166 -0.1459 0.0505 0.1003 -0.4566 0.1844 0.1159 -0.1969 0.2209 -0.0483 198. (0.00008) RY*(12) C 8 s( 10.46%)p 4.55( 47.63%)d 4.00( 41.91%) 199. (0.00005) RY*(13) C 8 s( 9.19%)p 5.67( 52.10%)d 4.21( 38.71%) 200. (0.00002) RY*(14) C 8 s( 38.04%)p 0.56( 21.24%)d 1.07( 40.72%) 201. (0.00002) RY*(15) C 8 s( 1.68%)p41.80( 70.35%)d16.61( 27.96%) 202. (0.00002) RY*(16) C 8 s( 3.61%)p13.64( 49.28%)d13.03( 47.10%) 203. (0.00000) RY*(17) C 8 s( 2.10%)p19.50( 40.85%)d27.23( 57.06%) 204. (0.00000) RY*(18) C 8 s( 0.13%)p12.28( 1.62%)d99.99( 98.25%) 205. (0.00000) RY*(19) C 8 s( 0.54%)p47.56( 25.63%)d99.99( 73.84%) 206. (0.00000) RY*(20) C 8 s( 0.01%)p 1.00( 98.20%)d 0.02( 1.79%) 207. (0.00000) RY*(21) C 8 s( 93.27%)p 0.05( 4.46%)d 0.02( 2.26%) 208. (0.00000) RY*(22) C 8 s( 0.13%)p19.59( 2.50%)d99.99( 97.38%) 209. (0.00088) RY*( 1) H 9 s( 99.55%)p 0.00( 0.45%) -0.0019 0.9978 0.0006 0.0654 0.0136 -0.0038 210. (0.00019) RY*( 2) H 9 s( 6.04%)p15.55( 93.96%) 0.0004 -0.0075 0.2457 0.0564 -0.0024 -0.9677 211. (0.00016) RY*( 3) H 9 s( 88.36%)p 0.13( 11.64%) 0.0041 0.0018 0.9400 -0.0724 0.2376 0.2339 212. (0.00008) RY*( 4) H 9 s( 1.85%)p52.93( 98.15%) 213. (0.00004) RY*( 5) H 9 s( 4.23%)p22.61( 95.77%) 214. (0.00077) RY*( 1) H 10 s( 99.66%)p 0.00( 0.34%) 0.0021 0.9983 0.0009 0.0457 0.0357 -0.0058 215. (0.00021) RY*( 2) H 10 s( 0.05%)p99.99( 99.95%) 0.0001 -0.0045 0.0209 0.0059 -0.0464 -0.9987 216. (0.00014) RY*( 3) H 10 s( 93.94%)p 0.06( 6.06%) 0.0042 -0.0135 0.9691 0.1023 0.2236 0.0105 217. (0.00004) RY*( 4) H 10 s( 5.18%)p18.29( 94.82%) 218. (0.00005) RY*( 5) H 10 s( 1.21%)p81.63( 98.79%) 219. (0.00072) RY*( 1) H 11 s( 99.28%)p 0.01( 0.72%) 0.0025 0.9964 0.0024 0.0844 0.0023 -0.0058 220. (0.00023) RY*( 2) H 11 s( 0.01%)p 1.00( 99.99%) -0.0000 0.0059 0.0063 -0.0029 0.0450 0.9989 221. (0.00015) RY*( 3) H 11 s( 94.82%)p 0.05( 5.18%) 0.0039 -0.0216 0.9735 0.2275 -0.0077 -0.0050 222. (0.00005) RY*( 4) H 11 s( 0.01%)p 1.00( 99.99%) 223. (0.00004) RY*( 5) H 11 s( 5.93%)p15.87( 94.07%) 224. (0.00075) RY*( 1) H 12 s( 99.63%)p 0.00( 0.37%) 0.0022 0.9982 0.0010 0.0447 -0.0400 0.0083 225. (0.00021) RY*( 2) H 12 s( 0.04%)p99.99( 99.96%) 0.0000 0.0064 0.0193 0.0058 -0.0419 -0.9989 226. (0.00015) RY*( 3) H 12 s( 94.24%)p 0.06( 5.76%) 0.0041 -0.0144 0.9707 0.1008 -0.2159 0.0283 227. (0.00006) RY*( 4) H 12 s( 0.12%)p99.99( 99.88%) 228. (0.00004) RY*( 5) H 12 s( 6.01%)p15.64( 93.99%) 229. (0.00157) RY*( 1) H 13 s( 98.11%)p 0.02( 1.89%) -0.0046 0.9905 0.0016 0.1256 -0.0552 0.0067 230. (0.00018) RY*( 2) H 13 s( 80.80%)p 0.24( 19.20%) 0.0061 -0.0108 0.8988 -0.0912 -0.3430 0.2569 231. (0.00016) RY*( 3) H 13 s( 5.14%)p18.45( 94.86%) 0.0029 0.0095 0.2265 -0.0741 -0.1097 -0.9649 232. (0.00007) RY*( 4) H 13 s( 3.29%)p29.41( 96.71%) 233. (0.00004) RY*( 5) H 13 s( 12.70%)p 6.87( 87.30%) 234. (0.00465) RY*( 1) O 14 s( 12.75%)p 6.77( 86.25%)d 0.08( 1.00%) 0.0000 -0.0014 0.3538 0.0478 -0.0010 -0.0188 0.8241 -0.0197 0.0018 -0.0010 -0.3997 0.0836 0.0249 0.0011 -0.1232 0.0095 0.0018 -0.0144 -0.0665 -0.0084 -0.0006 0.0019 0.0146 -0.0057 -0.0687 0.0189 0.0012 235. (0.00336) RY*( 2) O 14 s( 0.31%)p99.99( 97.02%)d 8.73( 2.68%) 0.0000 -0.0003 0.0518 0.0195 -0.0010 -0.0016 0.0624 -0.0010 0.0001 -0.0005 -0.1216 0.0154 -0.0014 -0.0015 0.9743 0.0440 -0.0032 -0.0054 -0.0021 0.0926 -0.0639 -0.0737 -0.0899 -0.0025 -0.0165 -0.0077 -0.0150 236. (0.00052) RY*( 3) O 14 s( 64.48%)p 0.39( 25.33%)d 0.16( 10.18%) 0.0000 0.0008 0.7966 0.1013 0.0078 -0.0171 -0.2879 -0.0114 0.0644 0.0089 0.2073 0.3333 0.1061 -0.0009 -0.0080 0.0183 0.0098 0.2138 -0.0057 0.0223 -0.0010 -0.0279 0.0120 0.2130 -0.0525 0.0792 -0.0170 237. (0.00044) RY*( 4) O 14 s( 2.31%)p39.89( 92.30%)d 2.33( 5.38%) 0.0000 -0.0123 0.0857 0.1239 -0.0166 -0.0199 -0.4290 -0.1382 -0.0702 -0.0236 -0.8113 -0.2114 -0.0673 -0.0024 -0.0758 -0.0302 -0.0024 0.2108 -0.0501 0.0046 -0.0049 0.0136 -0.0025 0.0203 -0.0210 -0.0726 0.0227 238. (0.00011) RY*( 5) O 14 s( 4.47%)p 7.23( 32.30%)d14.16( 63.23%) -0.0000 0.0061 -0.0814 0.1928 -0.0285 -0.0251 0.1596 0.0148 -0.0391 0.0251 0.2124 -0.4776 -0.1437 0.0031 0.0200 -0.0074 -0.0163 0.3899 -0.2398 0.0037 -0.0140 -0.0466 0.0035 0.6188 -0.1879 -0.0379 0.0273 239. (0.00008) RY*( 6) O 14 s( 3.23%)p18.13( 58.57%)d11.83( 38.21%) 240. (0.00005) RY*( 7) O 14 s( 1.84%)p 5.94( 10.90%)d47.54( 87.27%) 241. (0.00004) RY*( 8) O 14 s( 1.44%)p10.27( 14.75%)d58.32( 83.81%) 242. (0.00003) RY*( 9) O 14 s( 14.39%)p 4.19( 60.29%)d 1.76( 25.33%) 243. (0.00000) RY*(10) O 14 s( 0.14%)p99.99( 98.93%)d 6.67( 0.93%) 244. (0.00000) RY*(11) O 14 s( 0.08%)p99.99( 99.06%)d10.15( 0.86%) 245. (0.00000) RY*(12) O 14 s( 0.00%)p 1.00( 99.32%)d 0.01( 0.68%) 246. (0.00000) RY*(13) O 14 s( 85.47%)p 0.07( 6.03%)d 0.10( 8.51%) 247. (0.00000) RY*(14) O 14 s( 0.52%)p 3.60( 1.86%)d99.99( 97.63%) 248. (0.00001) RY*(15) O 14 s( 5.92%)p12.39( 73.43%)d 3.48( 20.65%) 249. (0.00000) RY*(16) O 14 s( 0.01%)p30.80( 0.41%)d99.99( 99.57%) 250. (0.00000) RY*(17) O 14 s( 0.19%)p 8.23( 1.60%)d99.99( 98.20%) 251. (0.00000) RY*(18) O 14 s( 0.02%)p57.31( 1.14%)d99.99( 98.84%) 252. (0.00000) RY*(19) O 14 s( 99.77%)p 0.00( 0.18%)d 0.00( 0.05%) 253. (0.00000) RY*(20) O 14 s( 0.34%)p 2.32( 0.78%)d99.99( 98.88%) 254. (0.00000) RY*(21) O 14 s( 2.18%)p17.66( 38.51%)d27.19( 59.31%) 255. (0.00000) RY*(22) O 14 s( 0.16%)p12.31( 1.97%)d99.99( 97.87%) 256. (0.00188) RY*( 1) H 15 s( 99.10%)p 0.01( 0.90%) -0.0019 0.9955 0.0008 0.0230 -0.0918 0.0025 257. (0.00036) RY*( 2) H 15 s( 0.22%)p99.99( 99.78%) 0.0004 -0.0133 0.0446 -0.0001 -0.1175 0.9920 258. (0.00015) RY*( 3) H 15 s( 95.54%)p 0.05( 4.46%) 0.0036 -0.0093 0.9774 -0.1528 -0.1329 -0.0598 259. (0.00004) RY*( 4) H 15 s( 2.54%)p38.39( 97.46%) 260. (0.00003) RY*( 5) H 15 s( 2.64%)p36.86( 97.36%) 261. (0.00124) RY*( 1) H 16 s( 99.77%)p 0.00( 0.23%) -0.0024 0.9989 -0.0008 -0.0299 0.0167 -0.0332 262. (0.00028) RY*( 2) H 16 s( 3.30%)p29.27( 96.70%) -0.0002 0.0334 0.1787 -0.0356 -0.1178 0.9756 263. (0.00014) RY*( 3) H 16 s( 92.17%)p 0.08( 7.83%) 0.0018 0.0019 0.9600 0.2239 -0.0014 -0.1679 264. (0.00011) RY*( 4) H 16 s( 3.53%)p27.29( 96.47%) 0.0013 -0.0329 0.1851 -0.7818 0.5945 0.0104 265. (0.00004) RY*( 5) H 16 s( 1.26%)p78.51( 98.74%) 266. (0.03549) BD*( 1) C 1 - C 2 ( 51.08%) 0.7147* C 1 s( 38.55%)p 1.59( 61.27%)d 0.00( 0.19%) 0.0002 0.6208 -0.0062 -0.0022 0.0022 0.4206 -0.0220 -0.0076 0.0018 -0.6511 0.0495 0.0049 -0.0034 -0.0938 0.0028 0.0006 -0.0007 -0.0293 -0.0034 -0.0038 0.0002 0.0061 -0.0002 -0.0123 -0.0026 -0.0277 0.0029 ( 48.92%) -0.6994* C 2 s( 39.88%)p 1.51( 60.07%)d 0.00( 0.05%) 0.0000 0.6315 0.0056 -0.0021 -0.0005 -0.4343 0.0280 -0.0027 0.0029 0.6403 0.0095 -0.0076 -0.0021 0.0337 -0.0010 -0.0014 0.0000 -0.0156 0.0018 -0.0015 -0.0002 0.0018 0.0005 -0.0089 0.0020 -0.0089 -0.0071 267. (0.36091) BD*( 2) C 1 - C 2 ( 35.24%) 0.5936* C 1 s( 0.01%)p99.99( 99.93%)d 4.97( 0.06%) -0.0000 -0.0106 0.0009 0.0018 0.0002 -0.0161 -0.0014 -0.0009 0.0004 0.1222 0.0068 -0.0006 0.0004 -0.9896 -0.0692 -0.0055 -0.0008 0.0036 -0.0008 -0.0200 0.0047 0.0112 0.0029 0.0011 0.0007 0.0032 0.0001 ( 64.76%) -0.8048* C 2 s( 0.03%)p99.99( 99.89%)d 3.27( 0.08%) -0.0000 -0.0157 0.0026 0.0006 0.0007 0.0091 -0.0036 -0.0019 -0.0001 0.0740 0.0047 0.0014 0.0002 -0.9960 -0.0307 -0.0209 -0.0052 -0.0008 0.0000 0.0050 -0.0138 -0.0235 -0.0056 -0.0027 -0.0022 -0.0038 -0.0004 268. (0.00661) BD*( 1) C 1 - H 15 ( 41.30%) 0.6427* C 1 s( 30.35%)p 2.29( 69.58%)d 0.00( 0.07%) -0.0002 0.5509 0.0048 0.0034 -0.0002 -0.8332 0.0347 -0.0004 0.0018 -0.0157 -0.0078 0.0053 -0.0001 0.0056 -0.0008 0.0006 -0.0000 0.0081 -0.0006 0.0000 -0.0002 0.0007 -0.0008 0.0169 0.0102 -0.0148 -0.0013 ( 58.70%) -0.7662* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0020 0.0002 0.0190 0.0061 0.0003 269. (0.00838) BD*( 1) C 1 - H 16 ( 42.23%) 0.6499* C 1 s( 30.97%)p 2.23( 68.95%)d 0.00( 0.08%) 0.0004 -0.5565 0.0002 0.0002 0.0016 -0.3550 0.0045 0.0106 -0.0004 -0.7450 0.0423 -0.0025 0.0026 -0.0804 0.0051 -0.0012 0.0002 -0.0227 -0.0041 -0.0025 -0.0005 -0.0034 -0.0015 0.0030 0.0086 0.0134 0.0025 ( 57.77%) -0.7601* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0023 -0.0001 0.0106 0.0160 0.0022 270. (0.07835) BD*( 1) C 2 - C 3 ( 53.96%) 0.7346* C 2 s( 29.45%)p 2.39( 70.49%)d 0.00( 0.06%) 0.0002 0.5424 0.0146 0.0045 0.0016 0.8387 0.0087 -0.0148 -0.0033 0.0335 0.0011 -0.0035 0.0022 0.0016 0.0005 -0.0005 0.0001 0.0028 -0.0006 0.0003 -0.0001 -0.0008 -0.0009 0.0223 0.0045 -0.0078 0.0009 ( 46.04%) -0.6785* C 3 s( 32.37%)p 2.09( 67.59%)d 0.00( 0.04%) -0.0001 0.5688 0.0136 -0.0010 -0.0003 -0.8212 -0.0310 0.0073 0.0025 -0.0188 0.0028 -0.0008 -0.0002 -0.0100 0.0010 -0.0003 -0.0001 0.0007 0.0009 0.0002 -0.0000 -0.0003 0.0003 0.0151 0.0100 -0.0102 -0.0014 271. (0.01493) BD*( 1) C 2 - O 14 ( 64.11%) 0.8007* C 2 s( 30.39%)p 2.29( 69.52%)d 0.00( 0.09%) -0.0000 0.5506 -0.0263 -0.0017 -0.0016 -0.3251 0.0391 0.0026 -0.0021 -0.7621 0.0476 0.0109 0.0018 -0.0684 0.0053 0.0008 -0.0001 0.0151 -0.0058 0.0015 -0.0001 0.0041 0.0009 -0.0189 0.0017 -0.0163 -0.0059 ( 35.89%) -0.5991* O 14 s( 38.80%)p 1.57( 60.80%)d 0.01( 0.39%) 0.0000 0.6228 0.0070 -0.0089 -0.0000 0.2827 -0.0045 -0.0000 -0.0002 0.7237 -0.0234 -0.0020 -0.0011 0.0609 -0.0015 -0.0001 -0.0001 0.0381 0.0025 0.0034 0.0002 0.0079 0.0006 -0.0383 -0.0030 -0.0303 -0.0022 272. (0.02100) BD*( 1) C 3 - C 4 ( 49.80%) 0.7057* C 3 s( 33.22%)p 2.01( 66.70%)d 0.00( 0.08%) -0.0000 -0.5763 0.0100 -0.0003 -0.0001 -0.4145 -0.0097 0.0045 -0.0005 0.7026 -0.0227 -0.0043 0.0018 -0.0300 0.0019 0.0004 -0.0003 0.0113 0.0136 -0.0006 -0.0006 0.0016 0.0004 0.0030 0.0073 0.0197 0.0013 ( 50.20%) -0.7085* C 4 s( 35.44%)p 1.82( 64.44%)d 0.00( 0.12%) -0.0001 -0.5953 0.0027 0.0023 -0.0017 0.4196 -0.0246 -0.0034 0.0005 -0.6831 -0.0044 0.0136 -0.0041 0.0302 0.0004 -0.0004 0.0002 0.0110 0.0107 -0.0004 -0.0004 0.0023 0.0001 0.0137 0.0043 0.0273 -0.0025 273. (0.32766) BD*( 2) C 3 - C 4 ( 51.70%) 0.7190* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0036 0.0004 0.0002 0.0000 -0.0106 -0.0001 0.0003 0.0000 0.0394 -0.0002 0.0007 0.0001 0.9988 -0.0061 0.0158 0.0027 -0.0002 0.0009 0.0196 0.0049 -0.0031 -0.0069 -0.0000 0.0001 0.0007 0.0003 ( 48.30%) -0.6950* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0000 0.0016 0.0011 0.0005 0.0000 -0.0098 -0.0007 -0.0001 -0.0002 0.0367 0.0002 0.0002 0.0002 0.9988 0.0139 0.0179 0.0022 -0.0002 0.0001 0.0065 -0.0022 0.0195 0.0040 -0.0009 -0.0000 -0.0007 -0.0005 274. (0.02320) BD*( 1) C 3 - C 8 ( 50.12%) 0.7080* C 3 s( 34.36%)p 1.91( 65.56%)d 0.00( 0.07%) -0.0000 0.5861 -0.0131 0.0003 0.0002 0.3892 0.0140 -0.0036 0.0003 0.7090 -0.0224 -0.0056 0.0011 -0.0259 0.0020 0.0004 -0.0003 0.0116 0.0134 -0.0007 -0.0006 -0.0016 -0.0004 -0.0044 -0.0074 -0.0186 -0.0018 ( 49.88%) -0.7063* C 8 s( 36.23%)p 1.76( 63.66%)d 0.00( 0.11%) 0.0000 0.6019 -0.0027 -0.0015 0.0017 -0.4364 0.0263 0.0043 0.0005 -0.6663 -0.0071 0.0134 -0.0025 0.0350 0.0010 -0.0007 0.0001 0.0108 0.0113 -0.0006 -0.0006 -0.0028 0.0001 -0.0115 -0.0040 -0.0257 0.0025 275. (0.01668) BD*( 1) C 4 - C 5 ( 50.47%) 0.7104* C 4 s( 35.76%)p 1.79( 64.13%)d 0.00( 0.11%) 0.0000 0.5976 -0.0215 0.0005 0.0002 0.7987 -0.0206 -0.0087 0.0012 -0.0301 0.0426 -0.0084 0.0004 0.0080 -0.0017 0.0002 -0.0000 0.0047 -0.0010 0.0004 0.0000 -0.0008 0.0005 0.0179 0.0114 -0.0247 0.0017 ( 49.53%) -0.7038* C 5 s( 36.48%)p 1.74( 63.42%)d 0.00( 0.10%) 0.0000 0.6040 -0.0060 -0.0014 0.0010 -0.7947 0.0199 -0.0133 -0.0019 -0.0210 0.0387 0.0070 0.0013 -0.0042 -0.0016 -0.0004 -0.0000 -0.0055 0.0016 0.0006 -0.0000 -0.0013 0.0008 0.0155 0.0111 -0.0249 0.0032 276. (0.02012) BD*( 1) C 4 - H 13 ( 38.12%) 0.6174* C 4 s( 28.69%)p 2.48( 71.27%)d 0.00( 0.04%) -0.0004 0.5353 0.0184 0.0016 -0.0017 -0.4269 0.0039 0.0026 0.0044 -0.7278 -0.0135 0.0010 0.0018 0.0217 0.0016 0.0001 0.0000 0.0137 0.0097 -0.0010 0.0001 -0.0009 -0.0002 -0.0065 -0.0045 -0.0084 -0.0043 ( 61.88%) -0.7866* H 13 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0035 0.0007 0.0153 0.0156 0.0002 277. (0.01804) BD*( 1) C 5 - C 6 ( 50.18%) 0.7083* C 5 s( 35.84%)p 1.79( 64.05%)d 0.00( 0.11%) 0.0000 0.5985 -0.0149 -0.0001 -0.0006 0.4368 -0.0465 0.0007 -0.0011 0.6684 -0.0004 0.0133 0.0015 -0.0246 -0.0002 -0.0006 -0.0001 0.0121 0.0110 -0.0003 -0.0006 -0.0025 0.0002 -0.0123 -0.0034 -0.0262 0.0039 ( 49.82%) -0.7059* C 6 s( 36.03%)p 1.77( 63.85%)d 0.00( 0.12%) 0.0000 0.6001 -0.0116 -0.0014 0.0003 -0.3750 -0.0230 -0.0125 -0.0025 -0.7032 0.0415 -0.0065 -0.0011 0.0318 -0.0019 0.0002 0.0000 0.0157 0.0095 -0.0004 -0.0005 -0.0022 0.0000 -0.0038 -0.0069 -0.0270 0.0040 278. (0.38005) BD*( 2) C 5 - C 6 ( 51.04%) 0.7144* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0007 0.0004 0.0008 0.0002 -0.0069 -0.0001 0.0007 0.0000 0.0420 0.0007 -0.0008 -0.0000 0.9986 0.0204 -0.0176 0.0008 -0.0000 0.0001 0.0006 0.0023 0.0107 0.0092 -0.0006 -0.0003 -0.0006 -0.0008 ( 48.96%) -0.6997* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0009 0.0004 0.0002 0.0001 -0.0035 -0.0001 0.0003 0.0000 0.0462 0.0012 -0.0008 -0.0000 0.9983 0.0276 -0.0179 0.0005 -0.0004 -0.0003 -0.0086 -0.0070 -0.0049 -0.0061 0.0002 0.0003 0.0003 0.0004 279. (0.01633) BD*( 1) C 5 - H 12 ( 40.74%) 0.6383* C 5 s( 27.56%)p 2.63( 72.40%)d 0.00( 0.04%) -0.0004 0.5246 0.0178 0.0011 -0.0005 0.4177 0.0096 -0.0003 -0.0009 -0.7404 -0.0105 -0.0005 0.0020 0.0344 0.0006 0.0000 -0.0001 -0.0137 -0.0100 0.0005 0.0005 -0.0008 -0.0007 -0.0077 -0.0061 -0.0053 -0.0054 ( 59.26%) -0.7698* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0011 0.0009 -0.0098 0.0181 -0.0008 280. (0.01761) BD*( 1) C 6 - C 7 ( 49.96%) 0.7068* C 6 s( 35.81%)p 1.79( 64.08%)d 0.00( 0.11%) -0.0000 -0.5983 0.0115 0.0009 -0.0004 0.3715 0.0225 0.0126 0.0023 -0.7066 0.0414 -0.0064 -0.0009 0.0335 -0.0019 0.0004 0.0001 0.0157 0.0095 -0.0011 -0.0003 0.0025 0.0000 0.0039 0.0071 0.0269 -0.0039 ( 50.04%) -0.7074* C 7 s( 35.87%)p 1.79( 64.02%)d 0.00( 0.11%) -0.0000 -0.5987 0.0134 0.0005 0.0003 -0.4326 0.0465 -0.0003 0.0011 0.6704 -0.0006 0.0135 0.0018 -0.0359 0.0002 -0.0007 -0.0001 0.0113 0.0112 -0.0007 -0.0005 0.0028 0.0000 0.0120 0.0042 0.0264 -0.0030 281. (0.01517) BD*( 1) C 6 - H 11 ( 40.78%) 0.6386* C 6 s( 28.04%)p 2.57( 71.92%)d 0.00( 0.04%) 0.0004 -0.5291 -0.0191 -0.0021 0.0007 -0.8480 -0.0122 -0.0016 0.0025 0.0013 -0.0002 -0.0001 -0.0000 -0.0035 -0.0000 -0.0000 0.0000 -0.0001 0.0001 0.0001 -0.0001 -0.0003 -0.0001 -0.0148 -0.0122 0.0052 0.0057 ( 59.22%) -0.7695* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0007 -0.0009 0.0211 -0.0001 0.0000 282. (0.01722) BD*( 1) C 7 - C 8 ( 49.77%) 0.7054* C 7 s( 36.43%)p 1.74( 63.46%)d 0.00( 0.11%) -0.0000 -0.6035 0.0080 0.0007 -0.0007 0.7948 -0.0211 0.0127 0.0023 -0.0253 0.0395 0.0071 0.0010 0.0041 -0.0022 -0.0003 -0.0001 -0.0056 0.0015 -0.0001 -0.0001 0.0013 -0.0008 -0.0154 -0.0119 0.0256 -0.0024 ( 50.23%) -0.7088* C 8 s( 35.88%)p 1.78( 64.02%)d 0.00( 0.11%) -0.0000 -0.5987 0.0172 -0.0005 -0.0005 -0.7985 0.0206 0.0089 -0.0008 -0.0185 0.0403 -0.0076 0.0014 -0.0038 -0.0015 0.0003 -0.0002 0.0044 -0.0009 -0.0006 -0.0000 0.0014 -0.0008 -0.0161 -0.0121 0.0253 -0.0022 283. (0.34154) BD*( 2) C 7 - C 8 ( 48.32%) 0.6951* C 7 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) -0.0000 -0.0001 0.0000 0.0006 0.0001 0.0034 -0.0001 0.0001 0.0000 -0.0513 -0.0013 0.0009 0.0001 -0.9980 -0.0274 0.0186 -0.0020 0.0006 0.0004 0.0105 0.0076 0.0055 0.0028 -0.0002 -0.0002 -0.0004 -0.0001 ( 51.68%) -0.7189* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0017 0.0004 -0.0004 0.0001 0.0048 0.0005 -0.0008 0.0001 -0.0540 -0.0017 -0.0011 -0.0001 -0.9981 -0.0118 -0.0199 -0.0006 -0.0002 -0.0006 -0.0120 -0.0083 0.0089 0.0011 -0.0010 0.0003 -0.0009 -0.0001 284. (0.01556) BD*( 1) C 7 - H 10 ( 40.78%) 0.6386* C 7 s( 27.58%)p 2.62( 72.38%)d 0.00( 0.04%) 0.0004 -0.5248 -0.0180 -0.0010 0.0004 -0.4216 -0.0084 0.0000 0.0008 -0.7379 -0.0107 -0.0009 0.0023 0.0365 0.0005 0.0000 -0.0001 -0.0126 -0.0107 0.0007 0.0005 0.0009 0.0007 0.0082 0.0060 0.0050 0.0056 ( 59.22%) -0.7695* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0010 -0.0009 0.0098 0.0183 -0.0009 285. (0.01701) BD*( 1) C 8 - H 9 ( 39.94%) 0.6320* C 8 s( 27.76%)p 2.60( 72.20%)d 0.00( 0.04%) 0.0004 -0.5266 -0.0161 -0.0007 0.0021 0.4109 0.0010 -0.0022 -0.0024 -0.7425 -0.0120 0.0006 0.0015 0.0412 0.0000 0.0005 -0.0000 0.0129 0.0098 -0.0007 -0.0006 0.0013 0.0010 0.0070 0.0070 0.0079 0.0044 ( 60.06%) -0.7750* H 9 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0006 -0.0111 0.0177 -0.0012 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 94.8 301.9 97.2 303.2 2.8 87.6 122.4 2.4 2. BD ( 2) C 1 - C 2 94.8 301.9 7.0 278.0 88.4 4.4 267.5 88.9 3. BD ( 1) C 1 - H 15 89.6 182.6 89.6 181.3 1.3 -- -- -- 5. BD ( 1) C 2 - C 3 89.7 3.7 89.9 2.3 1.4 90.6 181.2 2.6 7. BD ( 1) C 3 - C 4 87.9 301.3 -- -- -- 92.2 120.0 1.2 8. BD ( 2) C 3 - C 4 87.9 301.3 2.3 104.6 90.2 2.2 106.2 90.0 9. BD ( 1) C 3 - C 8 92.3 58.4 91.7 59.6 1.3 -- -- -- 10. BD ( 1) C 4 - C 5 89.6 359.6 -- -- -- 90.4 178.1 1.5 11. BD ( 1) C 4 - H 13 88.7 237.5 88.4 240.6 3.1 -- -- -- 12. BD ( 1) C 5 - C 6 92.0 59.2 91.9 60.3 1.1 -- -- -- 13. BD ( 2) C 5 - C 6 92.0 59.2 2.4 98.6 90.1 177.3 274.0 89.8 15. BD ( 1) C 6 - C 7 92.5 120.4 -- -- -- 87.3 299.4 1.1 17. BD ( 1) C 7 - C 8 90.3 180.0 90.1 181.6 1.7 89.6 358.8 1.1 18. BD ( 2) C 7 - C 8 90.3 180.0 177.1 273.9 89.9 176.8 274.6 90.0 30. LP ( 1) O 14 -- -- 94.7 245.1 -- -- -- -- 31. LP ( 2) O 14 -- -- 92.6 337.7 -- -- -- -- 32. LP ( 3) O 14 -- -- 5.1 275.1 -- -- -- -- 267. BD*( 2) C 1 - C 2 94.8 301.9 7.0 278.0 88.4 4.4 267.5 88.9 273. BD*( 2) C 3 - C 4 87.9 301.3 2.3 104.6 90.2 2.2 106.2 90.0 278. BD*( 2) C 5 - C 6 92.0 59.2 2.4 98.6 90.1 177.3 274.0 89.8 283. BD*( 2) C 7 - C 8 90.3 180.0 177.1 273.9 89.9 176.8 274.6 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 78. RY*( 2) C 3 1.80 1.84 0.051 1. BD ( 1) C 1 - C 2 /268. BD*( 1) C 1 - H 15 0.80 1.14 0.027 1. BD ( 1) C 1 - C 2 /269. BD*( 1) C 1 - H 16 0.87 1.14 0.028 1. BD ( 1) C 1 - C 2 /270. BD*( 1) C 2 - C 3 1.77 1.10 0.040 1. BD ( 1) C 1 - C 2 /271. BD*( 1) C 2 - O 14 2.16 1.24 0.046 1. BD ( 1) C 1 - C 2 /272. BD*( 1) C 3 - C 4 2.01 1.23 0.045 2. BD ( 2) C 1 - C 2 /235. RY*( 2) O 14 1.26 0.71 0.027 2. BD ( 2) C 1 - C 2 /267. BD*( 2) C 1 - C 2 1.88 0.28 0.022 2. BD ( 2) C 1 - C 2 /273. BD*( 2) C 3 - C 4 10.28 0.26 0.049 3. BD ( 1) C 1 - H 15 / 55. RY*( 1) C 2 1.21 1.63 0.040 3. BD ( 1) C 1 - H 15 / 59. RY*( 5) C 2 0.97 2.56 0.045 3. BD ( 1) C 1 - H 15 /266. BD*( 1) C 1 - C 2 1.00 1.07 0.029 3. BD ( 1) C 1 - H 15 /270. BD*( 1) C 2 - C 3 5.72 0.91 0.065 4. BD ( 1) C 1 - H 16 / 56. RY*( 2) C 2 2.77 1.98 0.066 4. BD ( 1) C 1 - H 16 / 57. RY*( 3) C 2 0.82 2.79 0.043 4. BD ( 1) C 1 - H 16 /266. BD*( 1) C 1 - C 2 0.55 1.09 0.022 4. BD ( 1) C 1 - H 16 /271. BD*( 1) C 2 - O 14 6.53 1.06 0.074 5. BD ( 1) C 2 - C 3 / 34. RY*( 2) C 1 1.47 1.68 0.045 5. BD ( 1) C 2 - C 3 / 95. RY*( 19) C 3 0.59 20.77 0.100 5. BD ( 1) C 2 - C 3 / 99. RY*( 1) C 4 1.36 1.86 0.045 5. BD ( 1) C 2 - C 3 /187. RY*( 1) C 8 1.17 1.84 0.042 5. BD ( 1) C 2 - C 3 /234. RY*( 1) O 14 1.12 1.45 0.036 5. BD ( 1) C 2 - C 3 /266. BD*( 1) C 1 - C 2 1.42 1.19 0.037 5. BD ( 1) C 2 - C 3 /268. BD*( 1) C 1 - H 15 2.37 1.06 0.045 5. BD ( 1) C 2 - C 3 /272. BD*( 1) C 3 - C 4 1.77 1.15 0.040 5. BD ( 1) C 2 - C 3 /274. BD*( 1) C 3 - C 8 2.00 1.15 0.043 5. BD ( 1) C 2 - C 3 /275. BD*( 1) C 4 - C 5 3.17 1.15 0.054 5. BD ( 1) C 2 - C 3 /282. BD*( 1) C 7 - C 8 2.59 1.15 0.049 6. BD ( 1) C 2 - O 14 / 55. RY*( 1) C 2 1.36 2.08 0.048 6. BD ( 1) C 2 - O 14 / 78. RY*( 2) C 3 0.89 2.09 0.039 6. BD ( 1) C 2 - O 14 /266. BD*( 1) C 1 - C 2 2.85 1.52 0.059 6. BD ( 1) C 2 - O 14 /269. BD*( 1) C 1 - H 16 1.18 1.39 0.036 6. BD ( 1) C 2 - O 14 /270. BD*( 1) C 2 - C 3 0.72 1.36 0.028 6. BD ( 1) C 2 - O 14 /274. BD*( 1) C 3 - C 8 1.71 1.48 0.045 7. BD ( 1) C 3 - C 4 / 55. RY*( 1) C 2 1.86 1.84 0.052 7. BD ( 1) C 3 - C 4 /121. RY*( 1) C 5 1.18 1.91 0.043 7. BD ( 1) C 3 - C 4 /122. RY*( 2) C 5 1.42 1.98 0.048 7. BD ( 1) C 3 - C 4 /187. RY*( 1) C 8 0.81 1.94 0.035 7. BD ( 1) C 3 - C 4 /189. RY*( 3) C 8 0.62 1.88 0.031 7. BD ( 1) C 3 - C 4 /266. BD*( 1) C 1 - C 2 1.64 1.29 0.041 7. BD ( 1) C 3 - C 4 /270. BD*( 1) C 2 - C 3 1.48 1.12 0.037 7. BD ( 1) C 3 - C 4 /274. BD*( 1) C 3 - C 8 2.84 1.25 0.053 7. BD ( 1) C 3 - C 4 /275. BD*( 1) C 4 - C 5 2.94 1.25 0.054 7. BD ( 1) C 3 - C 4 /276. BD*( 1) C 4 - H 13 1.18 1.13 0.033 7. BD ( 1) C 3 - C 4 /279. BD*( 1) C 5 - H 12 2.60 1.09 0.048 7. BD ( 1) C 3 - C 4 /285. BD*( 1) C 8 - H 9 3.06 1.11 0.052 8. BD ( 2) C 3 - C 4 /123. RY*( 3) C 5 0.66 0.68 0.021 8. BD ( 2) C 3 - C 4 /267. BD*( 2) C 1 - C 2 13.08 0.31 0.057 8. BD ( 2) C 3 - C 4 /278. BD*( 2) C 5 - C 6 25.37 0.25 0.071 8. BD ( 2) C 3 - C 4 /283. BD*( 2) C 7 - C 8 21.75 0.26 0.068 9. BD ( 1) C 3 - C 8 / 55. RY*( 1) C 2 0.59 1.86 0.030 9. BD ( 1) C 3 - C 8 / 56. RY*( 2) C 2 0.72 2.19 0.036 9. BD ( 1) C 3 - C 8 / 99. RY*( 1) C 4 1.08 1.97 0.041 9. BD ( 1) C 3 - C 8 /165. RY*( 1) C 7 1.26 1.91 0.044 9. BD ( 1) C 3 - C 8 /166. RY*( 2) C 7 1.45 1.97 0.048 9. BD ( 1) C 3 - C 8 /270. BD*( 1) C 2 - C 3 1.46 1.13 0.037 9. BD ( 1) C 3 - C 8 /271. BD*( 1) C 2 - O 14 1.18 1.27 0.035 9. BD ( 1) C 3 - C 8 /272. BD*( 1) C 3 - C 4 2.95 1.26 0.054 9. BD ( 1) C 3 - C 8 /276. BD*( 1) C 4 - H 13 2.48 1.14 0.048 9. BD ( 1) C 3 - C 8 /282. BD*( 1) C 7 - C 8 3.20 1.26 0.057 9. BD ( 1) C 3 - C 8 /284. BD*( 1) C 7 - H 10 2.48 1.09 0.047 9. BD ( 1) C 3 - C 8 /285. BD*( 1) C 8 - H 9 1.24 1.12 0.033 10. BD ( 1) C 4 - C 5 / 77. RY*( 1) C 3 1.05 1.94 0.040 10. BD ( 1) C 4 - C 5 / 78. RY*( 2) C 3 1.51 1.88 0.048 10. BD ( 1) C 4 - C 5 /143. RY*( 1) C 6 1.12 1.95 0.042 10. BD ( 1) C 4 - C 5 /144. RY*( 2) C 6 1.34 1.99 0.046 10. BD ( 1) C 4 - C 5 /270. BD*( 1) C 2 - C 3 2.55 1.14 0.049 10. BD ( 1) C 4 - C 5 /272. BD*( 1) C 3 - C 4 3.15 1.27 0.057 10. BD ( 1) C 4 - C 5 /276. BD*( 1) C 4 - H 13 1.15 1.16 0.033 10. BD ( 1) C 4 - C 5 /277. BD*( 1) C 5 - C 6 3.07 1.26 0.056 10. BD ( 1) C 4 - C 5 /279. BD*( 1) C 5 - H 12 1.00 1.11 0.030 10. BD ( 1) C 4 - C 5 /281. BD*( 1) C 6 - H 11 2.77 1.11 0.050 11. BD ( 1) C 4 - H 13 / 77. RY*( 1) C 3 1.68 1.74 0.048 11. BD ( 1) C 4 - H 13 / 79. RY*( 3) C 3 0.68 1.62 0.030 11. BD ( 1) C 4 - H 13 / 80. RY*( 4) C 3 0.66 1.90 0.032 11. BD ( 1) C 4 - H 13 /121. RY*( 1) C 5 1.20 1.73 0.041 11. BD ( 1) C 4 - H 13 /272. BD*( 1) C 3 - C 4 1.00 1.07 0.029 11. BD ( 1) C 4 - H 13 /274. BD*( 1) C 3 - C 8 4.52 1.07 0.062 11. BD ( 1) C 4 - H 13 /275. BD*( 1) C 4 - C 5 0.63 1.07 0.023 11. BD ( 1) C 4 - H 13 /277. BD*( 1) C 5 - C 6 4.11 1.06 0.059 11. BD ( 1) C 4 - H 13 /279. BD*( 1) C 5 - H 12 0.57 0.91 0.020 12. BD ( 1) C 5 - C 6 / 99. RY*( 1) C 4 1.06 1.99 0.041 12. BD ( 1) C 5 - C 6 /101. RY*( 3) C 4 1.76 1.73 0.049 12. BD ( 1) C 5 - C 6 /165. RY*( 1) C 7 1.35 1.94 0.046 12. BD ( 1) C 5 - C 6 /166. RY*( 2) C 7 1.09 2.00 0.042 12. BD ( 1) C 5 - C 6 /275. BD*( 1) C 4 - C 5 2.97 1.28 0.055 12. BD ( 1) C 5 - C 6 /276. BD*( 1) C 4 - H 13 2.50 1.16 0.048 12. BD ( 1) C 5 - C 6 /279. BD*( 1) C 5 - H 12 0.96 1.12 0.029 12. BD ( 1) C 5 - C 6 /280. BD*( 1) C 6 - C 7 2.95 1.26 0.055 12. BD ( 1) C 5 - C 6 /281. BD*( 1) C 6 - H 11 1.07 1.11 0.031 12. BD ( 1) C 5 - C 6 /284. BD*( 1) C 7 - H 10 2.74 1.12 0.049 13. BD ( 2) C 5 - C 6 /100. RY*( 2) C 4 1.30 0.64 0.028 13. BD ( 2) C 5 - C 6 /167. RY*( 3) C 7 1.87 0.65 0.034 13. BD ( 2) C 5 - C 6 /273. BD*( 2) C 3 - C 4 16.58 0.31 0.065 13. BD ( 2) C 5 - C 6 /283. BD*( 2) C 7 - C 8 18.82 0.29 0.067 14. BD ( 1) C 5 - H 12 / 99. RY*( 1) C 4 1.65 1.81 0.049 14. BD ( 1) C 5 - H 12 /103. RY*( 5) C 4 0.74 2.66 0.040 14. BD ( 1) C 5 - H 12 /143. RY*( 1) C 6 1.47 1.78 0.046 14. BD ( 1) C 5 - H 12 /272. BD*( 1) C 3 - C 4 3.90 1.10 0.059 14. BD ( 1) C 5 - H 12 /275. BD*( 1) C 4 - C 5 0.62 1.10 0.023 14. BD ( 1) C 5 - H 12 /280. BD*( 1) C 6 - C 7 3.85 1.08 0.058 15. BD ( 1) C 6 - C 7 /121. RY*( 1) C 5 1.46 1.94 0.048 15. BD ( 1) C 6 - C 7 /122. RY*( 2) C 5 1.10 2.01 0.042 15. BD ( 1) C 6 - C 7 /187. RY*( 1) C 8 1.43 1.97 0.047 15. BD ( 1) C 6 - C 7 /188. RY*( 2) C 8 0.62 1.27 0.025 15. BD ( 1) C 6 - C 7 /189. RY*( 3) C 8 0.98 1.91 0.039 15. BD ( 1) C 6 - C 7 /277. BD*( 1) C 5 - C 6 2.95 1.27 0.055 15. BD ( 1) C 6 - C 7 /279. BD*( 1) C 5 - H 12 2.75 1.12 0.050 15. BD ( 1) C 6 - C 7 /281. BD*( 1) C 6 - H 11 1.02 1.11 0.030 15. BD ( 1) C 6 - C 7 /282. BD*( 1) C 7 - C 8 2.96 1.28 0.055 15. BD ( 1) C 6 - C 7 /284. BD*( 1) C 7 - H 10 0.97 1.12 0.029 15. BD ( 1) C 6 - C 7 /285. BD*( 1) C 8 - H 9 2.45 1.14 0.047 16. BD ( 1) C 6 - H 11 /121. RY*( 1) C 5 1.50 1.77 0.046 16. BD ( 1) C 6 - H 11 /165. RY*( 1) C 7 1.53 1.76 0.047 16. BD ( 1) C 6 - H 11 /275. BD*( 1) C 4 - C 5 3.63 1.11 0.057 16. BD ( 1) C 6 - H 11 /277. BD*( 1) C 5 - C 6 0.60 1.10 0.023 16. BD ( 1) C 6 - H 11 /280. BD*( 1) C 6 - C 7 0.57 1.09 0.022 16. BD ( 1) C 6 - H 11 /282. BD*( 1) C 7 - C 8 3.69 1.11 0.057 17. BD ( 1) C 7 - C 8 / 77. RY*( 1) C 3 1.94 1.95 0.055 17. BD ( 1) C 7 - C 8 / 78. RY*( 2) C 3 0.64 1.88 0.031 17. BD ( 1) C 7 - C 8 /143. RY*( 1) C 6 1.12 1.96 0.042 17. BD ( 1) C 7 - C 8 /144. RY*( 2) C 6 1.27 1.99 0.045 17. BD ( 1) C 7 - C 8 /270. BD*( 1) C 2 - C 3 3.22 1.15 0.055 17. BD ( 1) C 7 - C 8 /274. BD*( 1) C 3 - C 8 3.40 1.28 0.059 17. BD ( 1) C 7 - C 8 /280. BD*( 1) C 6 - C 7 3.02 1.26 0.055 17. BD ( 1) C 7 - C 8 /281. BD*( 1) C 6 - H 11 2.69 1.11 0.049 17. BD ( 1) C 7 - C 8 /284. BD*( 1) C 7 - H 10 1.01 1.11 0.030 17. BD ( 1) C 7 - C 8 /285. BD*( 1) C 8 - H 9 1.03 1.14 0.031 18. BD ( 2) C 7 - C 8 /145. RY*( 3) C 6 1.51 0.60 0.029 18. BD ( 2) C 7 - C 8 /273. BD*( 2) C 3 - C 4 18.08 0.31 0.067 18. BD ( 2) C 7 - C 8 /278. BD*( 2) C 5 - C 6 19.58 0.27 0.067 19. BD ( 1) C 7 - H 10 /143. RY*( 1) C 6 1.47 1.78 0.046 19. BD ( 1) C 7 - H 10 /187. RY*( 1) C 8 1.47 1.79 0.046 19. BD ( 1) C 7 - H 10 /274. BD*( 1) C 3 - C 8 3.99 1.10 0.059 19. BD ( 1) C 7 - H 10 /277. BD*( 1) C 5 - C 6 3.75 1.09 0.057 19. BD ( 1) C 7 - H 10 /282. BD*( 1) C 7 - C 8 0.60 1.10 0.023 20. BD ( 1) C 8 - H 9 / 77. RY*( 1) C 3 1.56 1.76 0.047 20. BD ( 1) C 8 - H 9 / 82. RY*( 6) C 3 0.64 3.10 0.040 20. BD ( 1) C 8 - H 9 /165. RY*( 1) C 7 1.24 1.74 0.042 20. BD ( 1) C 8 - H 9 /272. BD*( 1) C 3 - C 4 4.02 1.09 0.059 20. BD ( 1) C 8 - H 9 /274. BD*( 1) C 3 - C 8 0.84 1.09 0.027 20. BD ( 1) C 8 - H 9 /280. BD*( 1) C 6 - C 7 4.19 1.07 0.060 20. BD ( 1) C 8 - H 9 /282. BD*( 1) C 7 - C 8 0.55 1.09 0.022 20. BD ( 1) C 8 - H 9 /284. BD*( 1) C 7 - H 10 0.54 0.92 0.020 21. CR ( 1) C 1 / 55. RY*( 1) C 2 0.83 11.13 0.086 21. CR ( 1) C 1 / 56. RY*( 2) C 2 1.78 11.47 0.128 21. CR ( 1) C 1 /256. RY*( 1) H 15 0.53 10.89 0.068 21. CR ( 1) C 1 /270. BD*( 1) C 2 - C 3 0.91 10.41 0.088 21. CR ( 1) C 1 /271. BD*( 1) C 2 - O 14 1.13 10.55 0.098 22. CR ( 1) C 2 / 35. RY*( 3) C 1 1.23 10.83 0.103 22. CR ( 1) C 2 / 77. RY*( 1) C 3 0.94 11.29 0.092 22. CR ( 1) C 2 /266. BD*( 1) C 1 - C 2 0.94 10.66 0.090 22. CR ( 1) C 2 /269. BD*( 1) C 1 - H 16 0.56 10.53 0.069 22. CR ( 1) C 2 /274. BD*( 1) C 3 - C 8 0.78 10.62 0.081 23. CR ( 1) C 3 / 56. RY*( 2) C 2 1.24 11.53 0.107 23. CR ( 1) C 3 /101. RY*( 3) C 4 1.25 11.05 0.105 23. CR ( 1) C 3 /189. RY*( 3) C 8 0.78 11.23 0.084 23. CR ( 1) C 3 /275. BD*( 1) C 4 - C 5 0.81 10.60 0.083 23. CR ( 1) C 3 /282. BD*( 1) C 7 - C 8 0.77 10.60 0.081 24. CR ( 1) C 4 / 77. RY*( 1) C 3 0.76 11.26 0.083 24. CR ( 1) C 4 / 78. RY*( 2) C 3 1.06 11.20 0.098 24. CR ( 1) C 4 /122. RY*( 2) C 5 1.41 11.32 0.113 24. CR ( 1) C 4 /270. BD*( 1) C 2 - C 3 0.61 10.46 0.073 24. CR ( 1) C 4 /274. BD*( 1) C 3 - C 8 0.79 10.59 0.082 24. CR ( 1) C 4 /277. BD*( 1) C 5 - C 6 0.82 10.58 0.083 25. CR ( 1) C 5 /101. RY*( 3) C 4 1.53 11.06 0.116 25. CR ( 1) C 5 /144. RY*( 2) C 6 1.48 11.33 0.116 25. CR ( 1) C 5 /272. BD*( 1) C 3 - C 4 0.79 10.61 0.082 25. CR ( 1) C 5 /280. BD*( 1) C 6 - C 7 0.71 10.59 0.077 26. CR ( 1) C 6 /122. RY*( 2) C 5 1.54 11.35 0.118 26. CR ( 1) C 6 /166. RY*( 2) C 7 1.40 11.33 0.113 26. CR ( 1) C 6 /275. BD*( 1) C 4 - C 5 0.72 10.62 0.079 26. CR ( 1) C 6 /282. BD*( 1) C 7 - C 8 0.73 10.61 0.079 27. CR ( 1) C 7 /144. RY*( 2) C 6 1.43 11.33 0.114 27. CR ( 1) C 7 /188. RY*( 2) C 8 0.58 10.61 0.070 27. CR ( 1) C 7 /189. RY*( 3) C 8 1.20 11.25 0.104 27. CR ( 1) C 7 /274. BD*( 1) C 3 - C 8 0.84 10.61 0.085 27. CR ( 1) C 7 /277. BD*( 1) C 5 - C 6 0.70 10.60 0.077 28. CR ( 1) C 8 / 78. RY*( 2) C 3 2.30 11.21 0.143 28. CR ( 1) C 8 /166. RY*( 2) C 7 1.56 11.32 0.119 28. CR ( 1) C 8 /270. BD*( 1) C 2 - C 3 0.81 10.47 0.084 28. CR ( 1) C 8 /272. BD*( 1) C 3 - C 4 0.68 10.60 0.076 28. CR ( 1) C 8 /280. BD*( 1) C 6 - C 7 0.81 10.58 0.083 29. CR ( 1) O 14 / 55. RY*( 1) C 2 4.95 19.94 0.282 29. CR ( 1) O 14 /266. BD*( 1) C 1 - C 2 1.08 19.38 0.130 30. LP ( 1) O 14 / 55. RY*( 1) C 2 13.75 1.79 0.140 30. LP ( 1) O 14 / 76. RY*( 22) C 2 1.00 2.77 0.047 30. LP ( 1) O 14 /266. BD*( 1) C 1 - C 2 3.13 1.23 0.056 30. LP ( 1) O 14 /270. BD*( 1) C 2 - C 3 1.88 1.06 0.040 31. LP ( 2) O 14 / 35. RY*( 3) C 1 0.70 0.96 0.024 31. LP ( 2) O 14 / 56. RY*( 2) C 2 0.83 1.69 0.034 31. LP ( 2) O 14 / 57. RY*( 3) C 2 1.22 2.50 0.051 31. LP ( 2) O 14 / 67. RY*( 13) C 2 0.60 2.21 0.033 31. LP ( 2) O 14 /266. BD*( 1) C 1 - C 2 13.55 0.79 0.094 31. LP ( 2) O 14 /269. BD*( 1) C 1 - H 16 0.53 0.66 0.017 31. LP ( 2) O 14 /270. BD*( 1) C 2 - C 3 18.89 0.63 0.098 31. LP ( 2) O 14 /274. BD*( 1) C 3 - C 8 0.71 0.75 0.021 31. LP ( 2) O 14 /275. BD*( 1) C 4 - C 5 0.60 0.76 0.019 31. LP ( 2) O 14 /276. BD*( 1) C 4 - H 13 0.55 0.64 0.017 32. LP ( 3) O 14 / 58. RY*( 4) C 2 1.42 2.99 0.064 32. LP ( 3) O 14 /267. BD*( 2) C 1 - C 2 91.15 0.25 0.134 32. LP ( 3) O 14 /273. BD*( 2) C 3 - C 4 0.65 0.22 0.011 267. BD*( 2) C 1 - C 2 / 33. RY*( 1) C 1 3.28 0.27 0.063 267. BD*( 2) C 1 - C 2 / 58. RY*( 4) C 2 0.67 2.75 0.090 267. BD*( 2) C 1 - C 2 /235. RY*( 2) O 14 1.24 0.43 0.048 273. BD*( 2) C 3 - C 4 / 97. RY*( 21) C 3 0.50 0.57 0.037 273. BD*( 2) C 3 - C 4 /100. RY*( 2) C 4 2.73 0.32 0.065 273. BD*( 2) C 3 - C 4 /267. BD*( 2) C 1 - C 2 71.14 0.02 0.064 278. BD*( 2) C 5 - C 6 /123. RY*( 3) C 5 3.09 0.44 0.075 278. BD*( 2) C 5 - C 6 /145. RY*( 3) C 6 3.02 0.33 0.064 278. BD*( 2) C 5 - C 6 /161. RY*( 19) C 6 0.78 0.44 0.038 278. BD*( 2) C 5 - C 6 /167. RY*( 3) C 7 0.63 0.37 0.031 278. BD*( 2) C 5 - C 6 /273. BD*( 2) C 3 - C 4 89.83 0.03 0.082 283. BD*( 2) C 7 - C 8 /167. RY*( 3) C 7 2.06 0.36 0.059 283. BD*( 2) C 7 - C 8 /188. RY*( 2) C 8 1.03 0.54 0.051 283. BD*( 2) C 7 - C 8 /267. BD*( 2) C 1 - C 2 0.91 0.05 0.010 283. BD*( 2) C 7 - C 8 /273. BD*( 2) C 3 - C 4 122.34 0.02 0.084 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H7O) 1. BD ( 1) C 1 - C 2 1.98698 -0.51480 271(g),272(v),270(g),78(v) 269(g),268(g) 2. BD ( 2) C 1 - C 2 1.92027 -0.06663 273(v),267(g),235(v) 3. BD ( 1) C 1 - H 15 1.98477 -0.32128 270(v),55(v),266(g),59(v) 4. BD ( 1) C 1 - H 16 1.98400 -0.33330 271(v),56(v),57(v),266(g) 5. BD ( 1) C 2 - C 3 1.96951 -0.43378 275(v),282(v),268(v),274(g) 272(g),34(v),266(g),99(v) 187(v),234(v),95(g) 6. BD ( 1) C 2 - O 14 1.99254 -0.76924 266(g),274(v),55(g),269(v) 78(v),270(g) 7. BD ( 1) C 3 - C 4 1.97259 -0.53145 285(v),275(g),274(g),279(v) 55(v),266(v),270(g),122(v) 121(v),276(g),187(v),189(v) 8. BD ( 2) C 3 - C 4 1.58816 -0.09155 278(v),283(v),267(v),123(v) 9. BD ( 1) C 3 - C 8 1.97522 -0.54239 282(g),272(g),284(v),276(v) 270(g),166(v),165(v),285(g) 271(v),99(v),56(v),55(v) 10. BD ( 1) C 4 - C 5 1.97860 -0.55669 272(g),277(g),281(v),270(v) 78(v),144(v),276(g),143(v) 77(v),279(g) 11. BD ( 1) C 4 - H 13 1.97588 -0.35265 274(v),277(v),77(v),121(v) 272(g),79(v),80(v),275(g) 279(v) 12. BD ( 1) C 5 - C 6 1.97833 -0.56442 275(g),280(g),284(v),276(v) 101(v),165(v),166(v),281(g) 99(v),279(g) 13. BD ( 2) C 5 - C 6 1.70800 -0.12247 283(v),273(v),167(v),100(v) 14. BD ( 1) C 5 - H 12 1.98014 -0.38525 272(v),280(v),99(v),143(v) 103(v),275(g) 15. BD ( 1) C 6 - C 7 1.97802 -0.56354 282(g),277(g),279(v),285(v) 121(v),187(v),122(v),281(g) 189(v),284(g),188(v) 16. BD ( 1) C 6 - H 11 1.98067 -0.39265 282(v),275(v),165(v),121(v) 277(g),280(g) 17. BD ( 1) C 7 - C 8 1.97823 -0.56166 274(g),270(v),280(g),281(v) 77(v),144(v),143(v),285(g) 284(g),78(v) 18. BD ( 2) C 7 - C 8 1.69873 -0.11739 278(v),273(v),145(v) 19. BD ( 1) C 7 - H 10 1.98004 -0.38819 274(v),277(v),187(v),143(v) 282(g) 20. BD ( 1) C 8 - H 9 1.97744 -0.37203 280(v),272(v),77(v),165(v) 274(g),82(v),282(g),284(v) 21. CR ( 1) C 1 1.99919 -9.82094 56(v),271(v),270(v),55(v) 256(v) 22. CR ( 1) C 2 1.99902 -9.90574 35(v),266(g),77(v),274(v) 269(v) 23. CR ( 1) C 3 1.99893 -9.88277 101(v),56(v),275(v),189(v) 282(v) 24. CR ( 1) C 4 1.99905 -9.87439 122(v),78(v),277(v),274(v) 77(v),270(v) 25. CR ( 1) C 5 1.99914 -9.89514 101(v),144(v),272(v),280(v) 26. CR ( 1) C 6 1.99914 -9.89771 122(v),166(v),282(v),275(v) 27. CR ( 1) C 7 1.99915 -9.89722 144(v),189(v),274(v),277(v) 188(v) 28. CR ( 1) C 8 1.99906 -9.88539 78(v),166(v),270(v),280(v) 272(v) 29. CR ( 1) O 14 1.99980 -18.62766 55(v),266(v) 30. LP ( 1) O 14 1.97711 -0.47529 55(v),266(v),270(v),76(v) 31. LP ( 2) O 14 1.89312 -0.03806 270(v),266(v),57(v),56(v) 35(r),274(r),67(v),275(r) 276(r),269(r) 32. LP ( 3) O 14 1.64599 -0.03265 267(v),58(v),273(r) 33. RY*( 1) C 1 0.00424 0.48914 34. RY*( 2) C 1 0.00279 1.24410 35. RY*( 3) C 1 0.00082 0.92197 36. RY*( 4) C 1 0.00054 1.06103 37. RY*( 5) C 1 0.00021 2.79358 38. RY*( 6) C 1 0.00015 1.31807 39. RY*( 7) C 1 0.00016 0.95846 40. RY*( 8) C 1 0.00007 1.52289 41. RY*( 9) C 1 0.00004 2.99426 42. RY*( 10) C 1 0.00001 3.46658 43. RY*( 11) C 1 0.00000 0.72269 44. RY*( 12) C 1 0.00001 1.69130 45. RY*( 13) C 1 0.00000 19.79279 46. RY*( 14) C 1 0.00000 3.58219 47. RY*( 15) C 1 0.00000 2.83287 48. RY*( 16) C 1 0.00000 3.50019 49. RY*( 17) C 1 0.00000 1.55408 50. RY*( 18) C 1 0.00000 3.17876 51. RY*( 19) C 1 0.00001 2.69454 52. RY*( 20) C 1 0.00001 2.92466 53. RY*( 21) C 1 0.00000 1.71124 54. RY*( 22) C 1 0.00000 3.66843 55. RY*( 1) C 2 0.01573 1.31291 56. RY*( 2) C 2 0.00602 1.65102 57. RY*( 3) C 2 0.00218 2.45755 58. RY*( 4) C 2 0.00201 2.96053 59. RY*( 5) C 2 0.00114 2.24084 60. RY*( 6) C 2 0.00064 1.56992 61. RY*( 7) C 2 0.00045 2.29186 62. RY*( 8) C 2 0.00035 2.30538 63. RY*( 9) C 2 0.00018 2.52093 64. RY*( 10) C 2 0.00012 1.92635 65. RY*( 11) C 2 0.00007 2.45235 66. RY*( 12) C 2 0.00003 4.84453 67. RY*( 13) C 2 0.00003 2.17138 68. RY*( 14) C 2 0.00002 1.65323 69. RY*( 15) C 2 0.00000 2.63723 70. RY*( 16) C 2 0.00000 1.87634 71. RY*( 17) C 2 0.00000 17.81664 72. RY*( 18) C 2 0.00000 0.54088 73. RY*( 19) C 2 0.00000 2.92373 74. RY*( 20) C 2 0.00000 2.45716 75. RY*( 21) C 2 0.00000 3.80710 76. RY*( 22) C 2 0.00001 2.29793 77. RY*( 1) C 3 0.00856 1.38487 78. RY*( 2) C 3 0.00638 1.32239 79. RY*( 3) C 3 0.00168 1.26947 80. RY*( 4) C 3 0.00126 1.54878 81. RY*( 5) C 3 0.00087 1.71535 82. RY*( 6) C 3 0.00078 2.72590 83. RY*( 7) C 3 0.00046 1.93314 84. RY*( 8) C 3 0.00033 3.24027 85. RY*( 9) C 3 0.00025 2.52842 86. RY*( 10) C 3 0.00018 2.45974 87. RY*( 11) C 3 0.00012 1.98345 88. RY*( 12) C 3 0.00008 2.82342 89. RY*( 13) C 3 0.00006 2.25697 90. RY*( 14) C 3 0.00005 2.20168 91. RY*( 15) C 3 0.00005 3.09606 92. RY*( 16) C 3 0.00003 3.60010 93. RY*( 17) C 3 0.00001 1.29375 94. RY*( 18) C 3 0.00000 2.98526 95. RY*( 19) C 3 0.00000 20.33564 96. RY*( 20) C 3 0.00000 3.02124 97. RY*( 21) C 3 0.00000 0.76063 98. RY*( 22) C 3 0.00000 3.59557 99. RY*( 1) C 4 0.00755 1.42967 100. RY*( 2) C 4 0.00347 0.51289 101. RY*( 3) C 4 0.00298 1.16727 102. RY*( 4) C 4 0.00110 1.59372 103. RY*( 5) C 4 0.00062 2.27343 104. RY*( 6) C 4 0.00047 1.61967 105. RY*( 7) C 4 0.00043 2.10400 106. RY*( 8) C 4 0.00020 2.16813 107. RY*( 9) C 4 0.00021 1.51444 108. RY*( 10) C 4 0.00013 2.67254 109. RY*( 11) C 4 0.00007 2.38167 110. RY*( 12) C 4 0.00005 2.97067 111. RY*( 13) C 4 0.00006 1.07716 112. RY*( 14) C 4 0.00001 2.79444 113. RY*( 15) C 4 0.00002 3.09180 114. RY*( 16) C 4 0.00002 3.12982 115. RY*( 17) C 4 0.00000 3.01802 116. RY*( 18) C 4 0.00000 3.38114 117. RY*( 19) C 4 0.00001 2.95545 118. RY*( 20) C 4 0.00000 19.33564 119. RY*( 21) C 4 0.00000 1.29330 120. RY*( 22) C 4 0.00000 3.59411 121. RY*( 1) C 5 0.00656 1.37461 122. RY*( 2) C 5 0.00225 1.44751 123. RY*( 3) C 5 0.00137 0.59253 124. RY*( 4) C 5 0.00084 1.77385 125. RY*( 5) C 5 0.00061 1.78198 126. RY*( 6) C 5 0.00046 2.74743 127. RY*( 7) C 5 0.00021 2.26466 128. RY*( 8) C 5 0.00011 1.60221 129. RY*( 9) C 5 0.00011 2.14677 130. RY*( 10) C 5 0.00007 2.55883 131. RY*( 11) C 5 0.00004 2.08238 132. RY*( 12) C 5 0.00004 2.00713 133. RY*( 13) C 5 0.00000 20.43172 134. RY*( 14) C 5 0.00001 3.00544 135. RY*( 15) C 5 0.00001 2.78765 136. RY*( 16) C 5 0.00001 2.33502 137. RY*( 17) C 5 0.00000 1.45938 138. RY*( 18) C 5 0.00001 2.22401 139. RY*( 19) C 5 0.00000 3.04547 140. RY*( 20) C 5 0.00000 0.79661 141. RY*( 21) C 5 0.00000 2.92057 142. RY*( 22) C 5 0.00000 3.40334 143. RY*( 1) C 6 0.00668 1.39582 144. RY*( 2) C 6 0.00223 1.43060 145. RY*( 3) C 6 0.00212 0.48542 146. RY*( 4) C 6 0.00119 1.67482 147. RY*( 5) C 6 0.00065 1.51313 148. RY*( 6) C 6 0.00040 3.35706 149. RY*( 7) C 6 0.00019 2.31046 150. RY*( 8) C 6 0.00012 1.64622 151. RY*( 9) C 6 0.00006 2.71706 152. RY*( 10) C 6 0.00004 1.74019 153. RY*( 11) C 6 0.00003 2.82064 154. RY*( 12) C 6 0.00002 1.98412 155. RY*( 13) C 6 0.00000 2.73020 156. RY*( 14) C 6 0.00000 2.29982 157. RY*( 15) C 6 0.00001 1.37618 158. RY*( 16) C 6 0.00000 3.15651 159. RY*( 17) C 6 0.00000 1.37454 160. RY*( 18) C 6 0.00000 20.62189 161. RY*( 19) C 6 0.00000 0.59781 162. RY*( 20) C 6 0.00000 2.79431 163. RY*( 21) C 6 0.00000 2.89965 164. RY*( 22) C 6 0.00000 3.62219 165. RY*( 1) C 7 0.00666 1.37212 166. RY*( 2) C 7 0.00220 1.43081 167. RY*( 3) C 7 0.00159 0.52471 168. RY*( 4) C 7 0.00087 1.81238 169. RY*( 5) C 7 0.00062 1.61197 170. RY*( 6) C 7 0.00053 2.31019 171. RY*( 7) C 7 0.00021 2.11765 172. RY*( 8) C 7 0.00018 2.54889 173. RY*( 9) C 7 0.00012 2.17433 174. RY*( 10) C 7 0.00008 1.90312 175. RY*( 11) C 7 0.00006 1.80031 176. RY*( 12) C 7 0.00002 2.27492 177. RY*( 13) C 7 0.00002 3.35396 178. RY*( 14) C 7 0.00002 2.84385 179. RY*( 15) C 7 0.00002 2.54824 180. RY*( 16) C 7 0.00000 2.92064 181. RY*( 17) C 7 0.00000 1.67152 182. RY*( 18) C 7 0.00000 2.85774 183. RY*( 19) C 7 0.00000 19.25075 184. RY*( 20) C 7 0.00001 3.19536 185. RY*( 21) C 7 0.00000 0.74786 186. RY*( 22) C 7 0.00000 3.44007 187. RY*( 1) C 8 0.00686 1.40426 188. RY*( 2) C 8 0.00237 0.70844 189. RY*( 3) C 8 0.00187 1.34796 190. RY*( 4) C 8 0.00116 1.80345 191. RY*( 5) C 8 0.00056 1.68450 192. RY*( 6) C 8 0.00050 2.35962 193. RY*( 7) C 8 0.00033 1.81402 194. RY*( 8) C 8 0.00018 1.82522 195. RY*( 9) C 8 0.00014 1.79048 196. RY*( 10) C 8 0.00014 2.34621 197. RY*( 11) C 8 0.00011 1.23758 198. RY*( 12) C 8 0.00008 3.22919 199. RY*( 13) C 8 0.00005 1.98563 200. RY*( 14) C 8 0.00002 1.69584 201. RY*( 15) C 8 0.00002 2.65484 202. RY*( 16) C 8 0.00002 3.35799 203. RY*( 17) C 8 0.00000 2.35879 204. RY*( 18) C 8 0.00000 3.31844 205. RY*( 19) C 8 0.00000 1.83508 206. RY*( 20) C 8 0.00000 2.98602 207. RY*( 21) C 8 0.00000 20.45554 208. RY*( 22) C 8 0.00000 3.64630 209. RY*( 1) H 9 0.00088 1.40263 210. RY*( 2) H 9 0.00019 2.07465 211. RY*( 3) H 9 0.00016 2.15796 212. RY*( 4) H 9 0.00008 2.76040 213. RY*( 5) H 9 0.00004 2.89372 214. RY*( 1) H 10 0.00077 1.25597 215. RY*( 2) H 10 0.00021 2.03547 216. RY*( 3) H 10 0.00014 2.25501 217. RY*( 4) H 10 0.00004 2.79177 218. RY*( 5) H 10 0.00005 2.72446 219. RY*( 1) H 11 0.00072 1.23969 220. RY*( 2) H 11 0.00023 2.03513 221. RY*( 3) H 11 0.00015 2.22793 222. RY*( 4) H 11 0.00005 2.65947 223. RY*( 5) H 11 0.00004 2.81205 224. RY*( 1) H 12 0.00075 1.26265 225. RY*( 2) H 12 0.00021 2.03794 226. RY*( 3) H 12 0.00015 2.24756 227. RY*( 4) H 12 0.00006 2.68466 228. RY*( 5) H 12 0.00004 2.83425 229. RY*( 1) H 13 0.00157 1.51692 230. RY*( 2) H 13 0.00018 2.21258 231. RY*( 3) H 13 0.00016 2.12047 232. RY*( 4) H 13 0.00007 2.74157 233. RY*( 5) H 13 0.00004 2.74096 234. RY*( 1) O 14 0.00465 1.01764 235. RY*( 2) O 14 0.00336 0.64306 236. RY*( 3) O 14 0.00052 1.89955 237. RY*( 4) O 14 0.00044 0.96032 238. RY*( 5) O 14 0.00011 2.48374 239. RY*( 6) O 14 0.00008 2.72827 240. RY*( 7) O 14 0.00005 2.09684 241. RY*( 8) O 14 0.00004 2.33943 242. RY*( 9) O 14 0.00003 3.08361 243. RY*( 10) O 14 0.00000 5.38248 244. RY*( 11) O 14 0.00000 1.45433 245. RY*( 12) O 14 0.00000 5.14856 246. RY*( 13) O 14 0.00000 1.37998 247. RY*( 14) O 14 0.00000 6.72920 248. RY*( 15) O 14 0.00001 1.85561 249. RY*( 16) O 14 0.00000 6.94546 250. RY*( 17) O 14 0.00000 2.04264 251. RY*( 18) O 14 0.00000 7.07159 252. RY*( 19) O 14 0.00000 49.79019 253. RY*( 20) O 14 0.00000 7.04159 254. RY*( 21) O 14 0.00000 3.03821 255. RY*( 22) O 14 0.00000 7.00370 256. RY*( 1) H 15 0.00188 1.06587 257. RY*( 2) H 15 0.00036 2.02701 258. RY*( 3) H 15 0.00015 2.20271 259. RY*( 4) H 15 0.00004 2.60330 260. RY*( 5) H 15 0.00003 2.89636 261. RY*( 1) H 16 0.00124 0.91228 262. RY*( 2) H 16 0.00028 2.04216 263. RY*( 3) H 16 0.00014 2.31675 264. RY*( 4) H 16 0.00011 2.56625 265. RY*( 5) H 16 0.00004 2.93684 266. BD*( 1) C 1 - C 2 0.03549 0.75370 267. BD*( 2) C 1 - C 2 0.36091 0.21478 273(v),33(g),235(v),58(g) 268. BD*( 1) C 1 - H 15 0.00661 0.62745 269. BD*( 1) C 1 - H 16 0.00838 0.62319 270. BD*( 1) C 2 - C 3 0.07835 0.58792 271. BD*( 1) C 2 - O 14 0.01493 0.72946 272. BD*( 1) C 3 - C 4 0.02100 0.71733 273. BD*( 2) C 3 - C 4 0.32766 0.19007 283(v),278(v),267(v),100(g) 97(g) 274. BD*( 1) C 3 - C 8 0.02320 0.71551 275. BD*( 1) C 4 - C 5 0.01668 0.71832 276. BD*( 1) C 4 - H 13 0.02012 0.59832 277. BD*( 1) C 5 - C 6 0.01804 0.70314 278. BD*( 2) C 5 - C 6 0.38005 0.15705 283(v),273(v),123(g),145(g) 161(g),167(v) 279. BD*( 1) C 5 - H 12 0.01633 0.55570 280. BD*( 1) C 6 - C 7 0.01761 0.69795 281. BD*( 1) C 6 - H 11 0.01517 0.55043 282. BD*( 1) C 7 - C 8 0.01722 0.71340 283. BD*( 2) C 7 - C 8 0.34154 0.16564 278(v),273(v),167(g),188(g) 284. BD*( 1) C 7 - H 10 0.01556 0.55192 285. BD*( 1) C 8 - H 9 0.01701 0.57790 ------------------------------- Total Lewis 62.09681 ( 97.0263%) Valence non-Lewis 1.75185 ( 2.7373%) Rydberg non-Lewis 0.15134 ( 0.2365%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C8H7O1(1-)\BESSELMAN\20-M ar-2024\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=C onnectivity\\C8H7O(-1) acetophenone enolate\\-1,1\C\C,1,1.382049404\C, 2,1.529921101,1,118.0246603\C,3,1.400376693,2,117.5530758,1,172.260359 ,0\C,4,1.391949976,3,121.611488,2,179.9681522,0\C,5,1.392299687,4,120. 3994357,3,-0.4062081,0\C,6,1.395137735,5,118.8304992,4,-0.04191407,0\C ,3,1.401870451,4,117.2089027,5,0.67540311,0\H,8,1.082709456,3,119.4466 761,4,178.90436,0\H,7,1.086351148,8,119.6731658,3,179.8144593,0\H,6,1. 08550283,5,120.6792457,4,-179.7527889,0\H,5,1.0865729,6,119.8036095,7, 179.7590332,0\H,4,1.083483028,5,122.0952649,6,179.2311156,0\O,2,1.2729 80617,3,115.4956944,4,-7.14337852,0\H,1,1.08393363,2,119.1568913,3,-17 9.3008316,0\H,1,1.081466152,2,123.1524911,3,-1.15542507,0\\Version=ES6 4L-G16RevC.01\State=1-A\HF=-384.4229593\RMSD=5.251e-09\Dipole=2.908740 4,0.005317,1.0506389\Quadrupole=-8.970085,5.5412346,3.4288504,-0.32317 17,-5.6644946,0.3869839\PG=C01 [X(C8H7O1)]\\@ The archive entry for this job was punched. SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 4 minutes 56.8 seconds. Elapsed time: 0 days 0 hours 4 minutes 58.1 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Mar 20 16:39:31 2024.