Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262281/Gau-45481.inp" -scrdir="/scratch/webmo-1704971/262281/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 45482. 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 24-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------- C7H6O2 benzoic acid ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 O 8 B10 5 A9 6 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 4 A11 5 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.39284 B2 1.39193 B3 1.38909 B4 1.39731 B5 1.38751 B6 1.08223 B7 1.48489 B8 1.35777 B9 0.96943 B10 1.20817 B11 1.08136 B12 1.08325 B13 1.08368 B14 1.08321 A1 120.12746 A2 120.09103 A3 119.88287 A4 119.98679 A5 121.18573 A6 118.0458 A7 113.24267 A8 106.22103 A9 124.98665 A10 119.68912 A11 119.83304 A12 119.94901 A13 120.09938 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 0. D9 180. D10 180. D11 180. D12 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.392841 3 6 0 1.203897 0.000000 2.091487 4 6 0 2.409520 0.000000 1.401536 5 6 0 2.411992 0.000000 0.004229 6 6 0 1.201779 0.000000 -0.693478 7 1 0 1.224423 0.000000 -1.775472 8 6 0 3.671387 0.000000 -0.782425 9 8 0 4.786763 0.000000 -0.008163 10 1 0 5.540024 0.000000 -0.618397 11 8 0 3.734545 0.000000 -1.988945 12 1 0 3.347977 0.000000 1.938789 13 1 0 1.202922 0.000000 3.174733 14 1 0 -0.938976 0.000000 1.933846 15 1 0 -0.937150 0.000000 -0.543233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392841 0.000000 3 C 2.413231 1.391931 0.000000 4 C 2.787488 2.409536 1.389086 0.000000 5 C 2.411996 2.783155 2.411667 1.397309 0.000000 6 C 1.387510 2.407696 2.784966 2.418207 1.396930 7 H 2.156737 3.396678 3.867014 3.390846 2.139546 8 C 3.753834 4.267419 3.787859 2.522299 1.484890 9 O 4.786770 4.987576 4.152765 2.763790 2.374803 10 H 5.574431 5.893806 5.113264 3.725612 3.189396 11 O 4.231162 5.038185 4.801470 3.640200 2.392048 12 H 3.868831 3.392199 2.149511 1.081361 2.149091 13 H 3.394989 2.149921 1.083246 2.144785 3.393220 14 H 2.149753 1.083680 2.148663 3.390543 3.866835 15 H 1.083214 2.150961 3.394971 3.870701 3.393592 6 7 8 9 10 6 C 0.000000 7 H 1.082231 0.000000 8 C 2.471209 2.640790 0.000000 9 O 3.649900 3.976637 1.357772 0.000000 10 H 4.338895 4.468023 1.875822 0.969427 0.000000 11 O 2.844845 2.519183 1.208173 2.242913 2.266750 12 H 3.396321 4.278460 2.740365 2.420894 3.368126 13 H 3.868211 4.950252 4.663948 4.793197 5.761795 14 H 3.389050 4.294105 5.351035 6.046113 6.963576 15 H 2.144198 2.488134 4.614739 5.748867 6.477609 11 12 13 14 15 11 O 0.000000 12 H 3.946712 0.000000 13 H 5.750886 2.475645 0.000000 14 H 6.101647 4.286956 2.475384 0.000000 15 H 4.890278 4.952045 4.289892 2.477080 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431166 -1.721165 -0.000000 2 6 0 0.308563 -2.545645 -0.000000 3 6 0 -0.967169 -1.988884 -0.000000 4 6 0 -1.124740 -0.608764 -0.000000 5 6 0 -0.000000 0.220352 0.000000 6 6 0 1.278714 -0.342056 -0.000000 7 1 0 2.137377 0.316673 -0.000000 8 6 0 -0.111459 1.701053 0.000000 9 8 0 -1.395736 2.141708 0.000000 10 1 0 -1.349786 3.110045 0.000000 11 8 0 0.823588 2.466147 0.000000 12 1 0 -2.113267 -0.170407 0.000000 13 1 0 -1.839667 -2.630887 -0.000000 14 1 0 0.428342 -3.622685 -0.000000 15 1 0 2.423739 -2.154927 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8943754 1.2274725 0.9333035 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 219 symmetry adapted cartesian basis functions of A' symmetry. There are 78 symmetry adapted cartesian basis functions of A" symmetry. There are 201 symmetry adapted basis functions of A' symmetry. There are 78 symmetry adapted basis functions of A" symmetry. 279 basis functions, 426 primitive gaussians, 297 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.4279747119 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 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= 279 RedAO= T EigKep= 3.02D-06 NBF= 201 78 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 201 78 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") 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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -420.958915125 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17900 -19.11990 -10.31417 -10.20099 -10.19413 Alpha occ. eigenvalues -- -10.19370 -10.19145 -10.19009 -10.18957 -1.11911 Alpha occ. eigenvalues -- -1.02862 -0.87951 -0.78392 -0.76722 -0.67511 Alpha occ. eigenvalues -- -0.62802 -0.60011 -0.54775 -0.50600 -0.48839 Alpha occ. eigenvalues -- -0.46906 -0.46303 -0.45648 -0.44179 -0.41539 Alpha occ. eigenvalues -- -0.38540 -0.37638 -0.36272 -0.33623 -0.29351 Alpha occ. eigenvalues -- -0.27644 -0.27391 Alpha virt. eigenvalues -- -0.06558 -0.02871 -0.00442 0.00691 0.02136 Alpha virt. eigenvalues -- 0.03310 0.03577 0.04656 0.04781 0.05210 Alpha virt. eigenvalues -- 0.06934 0.07780 0.07800 0.08538 0.09530 Alpha virt. eigenvalues -- 0.12111 0.12318 0.13470 0.13579 0.13800 Alpha virt. eigenvalues -- 0.13809 0.15011 0.15554 0.16325 0.17383 Alpha virt. eigenvalues -- 0.17801 0.18723 0.19300 0.19607 0.19648 Alpha virt. eigenvalues -- 0.20755 0.21894 0.22163 0.22472 0.23390 Alpha virt. eigenvalues -- 0.23511 0.24430 0.24965 0.25559 0.26483 Alpha virt. eigenvalues -- 0.27404 0.28500 0.28571 0.30291 0.30586 Alpha virt. eigenvalues -- 0.31311 0.32293 0.34269 0.35710 0.38990 Alpha virt. eigenvalues -- 0.42202 0.43677 0.45014 0.45156 0.47342 Alpha virt. eigenvalues -- 0.48780 0.49939 0.50842 0.51962 0.52169 Alpha virt. eigenvalues -- 0.52376 0.53083 0.55550 0.55677 0.58394 Alpha virt. eigenvalues -- 0.58424 0.59718 0.61463 0.61724 0.62274 Alpha virt. eigenvalues -- 0.63447 0.63482 0.63933 0.67470 0.67793 Alpha virt. eigenvalues -- 0.68970 0.70115 0.72006 0.73413 0.75114 Alpha virt. eigenvalues -- 0.76674 0.76994 0.77742 0.78455 0.79883 Alpha virt. eigenvalues -- 0.80767 0.82463 0.82510 0.83469 0.85388 Alpha virt. eigenvalues -- 0.86384 0.92254 0.92550 0.97586 0.99419 Alpha virt. eigenvalues -- 1.00068 1.01332 1.04152 1.04385 1.06567 Alpha virt. eigenvalues -- 1.08410 1.12403 1.13863 1.15129 1.15460 Alpha virt. eigenvalues -- 1.18357 1.19740 1.21786 1.22107 1.25549 Alpha virt. eigenvalues -- 1.26558 1.27849 1.30018 1.30648 1.32858 Alpha virt. eigenvalues -- 1.33094 1.34043 1.35052 1.37843 1.46147 Alpha virt. eigenvalues -- 1.47745 1.49169 1.49974 1.53819 1.54724 Alpha virt. eigenvalues -- 1.55345 1.57190 1.58276 1.60203 1.62927 Alpha virt. eigenvalues -- 1.67293 1.69231 1.72996 1.77134 1.77258 Alpha virt. eigenvalues -- 1.81774 1.84106 1.87702 1.92963 1.92965 Alpha virt. eigenvalues -- 1.97381 2.02199 2.05556 2.13478 2.15379 Alpha virt. eigenvalues -- 2.21281 2.22320 2.30922 2.32319 2.34157 Alpha virt. eigenvalues -- 2.39044 2.51188 2.57477 2.59125 2.62794 Alpha virt. eigenvalues -- 2.64097 2.66009 2.68054 2.69816 2.74063 Alpha virt. eigenvalues -- 2.74988 2.75482 2.75986 2.77036 2.82496 Alpha virt. eigenvalues -- 2.82745 2.85509 2.88077 2.91726 2.95009 Alpha virt. eigenvalues -- 2.97955 3.06969 3.08028 3.09907 3.11916 Alpha virt. eigenvalues -- 3.12424 3.15171 3.17414 3.24999 3.26577 Alpha virt. eigenvalues -- 3.27749 3.28041 3.29176 3.31384 3.33341 Alpha virt. eigenvalues -- 3.36576 3.39884 3.41496 3.44511 3.45325 Alpha virt. eigenvalues -- 3.45670 3.50127 3.53714 3.56040 3.56377 Alpha virt. eigenvalues -- 3.57908 3.60578 3.61260 3.61384 3.62189 Alpha virt. eigenvalues -- 3.67436 3.72953 3.74121 3.75695 3.76011 Alpha virt. eigenvalues -- 3.84252 3.85616 3.86447 3.90657 3.92322 Alpha virt. eigenvalues -- 3.93106 3.96108 4.02080 4.06669 4.12054 Alpha virt. eigenvalues -- 4.13472 4.52346 4.54685 4.63859 4.81315 Alpha virt. eigenvalues -- 4.86027 4.95525 5.04638 5.25765 5.29791 Alpha virt. eigenvalues -- 5.52946 5.84407 6.13113 6.74667 6.80251 Alpha virt. eigenvalues -- 6.87280 6.95492 7.01100 7.07462 7.16612 Alpha virt. eigenvalues -- 7.23493 7.30481 7.37870 23.66935 23.95106 Alpha virt. eigenvalues -- 23.99615 24.05107 24.11960 24.13233 24.17463 Alpha virt. eigenvalues -- 49.93018 50.05029 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17900 -19.11990 -10.31417 -10.20099 -10.19413 1 1 C 1S -0.00000 0.00000 -0.00002 0.00003 0.03544 2 2S 0.00000 -0.00000 0.00003 0.00011 0.02924 3 2PX 0.00001 0.00003 -0.00013 -0.00014 -0.00056 4 2PY -0.00003 0.00004 0.00008 0.00021 -0.00052 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00010 -0.00002 -0.00016 -0.00101 0.00191 7 3PX -0.00007 -0.00014 0.00070 0.00109 0.00192 8 3PY 0.00013 -0.00025 -0.00057 -0.00171 0.00196 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00550 0.00103 0.00362 0.00027 0.00484 11 4PX -0.00154 0.00060 -0.00063 0.00105 -0.00231 12 4PY 0.00146 0.00075 0.00051 -0.00310 0.00534 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.01110 -0.01859 0.03709 0.01475 -0.00561 15 5PX -0.00085 0.00388 -0.00242 0.00061 -0.00084 16 5PY -0.00414 0.00019 0.00673 0.00316 -0.00183 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00001 0.00001 0.00006 0.00015 -0.00004 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00003 -0.00002 0.00008 0.00013 -0.00009 22 6D-2 0.00001 -0.00002 0.00006 -0.00002 -0.00007 23 7D 0 -0.00013 -0.00004 -0.00023 -0.00088 0.00096 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 -0.00021 0.00024 -0.00113 0.00053 -0.00089 27 7D-2 0.00013 -0.00020 0.00167 0.00243 -0.00458 28 2 C 1S 0.00000 0.00000 -0.00000 -0.00123 0.55982 29 2S -0.00000 -0.00000 0.00000 -0.00085 0.46066 30 2PX 0.00002 -0.00004 -0.00000 -0.00001 0.00001 31 2PY 0.00001 -0.00000 -0.00004 0.00010 -0.00016 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00009 0.00001 -0.00007 -0.00176 0.02231 34 3PX -0.00011 0.00021 0.00005 0.00014 -0.00011 35 3PY -0.00006 -0.00002 0.00017 -0.00109 0.00130 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.00156 -0.00174 -0.00612 -0.00499 -0.00766 38 4PX -0.00071 0.00129 0.00064 -0.00004 0.00090 39 4PY -0.00147 -0.00083 -0.00273 -0.00013 -0.00619 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.01181 0.01073 -0.01342 0.01169 0.00281 42 5PX -0.00286 0.00272 -0.00084 -0.00325 0.00036 43 5PY 0.00228 0.00276 -0.00441 0.00017 0.00315 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00000 -0.00000 -0.00005 0.00002 -0.00105 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 -0.00000 0.00001 0.00000 -0.00006 0.00001 49 6D-2 0.00002 -0.00003 -0.00001 -0.00001 0.00000 50 7D 0 0.00008 0.00006 0.00043 0.00039 0.00008 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 -0.00008 -0.00014 -0.00151 -0.00108 0.00053 54 7D-2 -0.00007 -0.00005 -0.00038 -0.00027 0.00023 55 3 C 1S -0.00000 0.00000 -0.00001 0.00019 0.04155 56 2S 0.00001 -0.00001 0.00001 0.00024 0.03428 57 2PX -0.00003 0.00004 0.00013 0.00010 0.00065 58 2PY 0.00003 -0.00005 0.00006 0.00024 -0.00036 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00007 0.00009 0.00001 -0.00092 0.00225 61 3PX 0.00013 -0.00023 -0.00068 -0.00075 -0.00225 62 3PY -0.00019 0.00037 -0.00025 -0.00181 0.00141 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00282 0.00391 0.00563 0.00069 0.00462 65 4PX -0.00060 0.00183 0.00114 -0.00061 0.00148 66 4PY 0.00128 0.00083 0.00118 -0.00303 0.00542 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S -0.02428 -0.01786 0.04983 0.02126 -0.00780 69 5PX -0.00432 0.00164 -0.00019 -0.00572 0.00254 70 5PY -0.00231 -0.00583 0.01170 0.00953 -0.00320 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 0.00002 0.00001 0.00006 0.00016 -0.00005 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 0.00000 0.00003 0.00009 0.00011 -0.00011 76 6D-2 0.00001 -0.00001 -0.00002 0.00007 0.00002 77 7D 0 -0.00009 -0.00015 -0.00031 -0.00092 0.00101 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 0.00006 -0.00017 -0.00049 0.00150 -0.00261 81 7D-2 0.00020 -0.00058 -0.00233 -0.00210 0.00382 82 4 C 1S -0.00000 0.00001 -0.00002 0.02148 0.02062 83 2S 0.00001 -0.00004 0.00003 0.01770 0.01703 84 2PX -0.00005 0.00001 -0.00001 0.00051 0.00010 85 2PY 0.00004 0.00008 0.00016 0.00052 -0.00023 86 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 3S -0.00013 0.00079 -0.00108 0.00164 0.00008 88 3PX 0.00026 0.00024 -0.00046 -0.00158 -0.00086 89 3PY -0.00021 -0.00016 -0.00083 -0.00181 0.00156 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 4S 0.00432 -0.01278 -0.00078 0.00197 -0.00438 92 4PX 0.00143 -0.00430 0.00199 0.00052 -0.00316 93 4PY 0.00516 -0.00253 -0.00072 -0.00381 0.00425 94 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 5S 0.06112 0.00461 -0.06751 -0.05597 -0.02052 96 5PX 0.00938 -0.00204 -0.00568 -0.00512 -0.00767 97 5PY 0.00539 -0.00929 0.01311 0.01286 -0.00383 98 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 99 6D 0 0.00003 -0.00002 0.00010 0.00001 0.00011 100 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 101 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 102 6D+2 0.00001 0.00000 -0.00005 -0.00004 0.00011 103 6D-2 -0.00005 0.00007 0.00005 -0.00001 -0.00006 104 7D 0 -0.00008 0.00027 -0.00092 0.00045 -0.00082 105 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 7D+2 -0.00023 0.00114 0.00376 0.00014 0.00115 108 7D-2 0.00056 -0.00083 -0.00367 -0.00578 0.00208 109 5 C 1S -0.00001 -0.00001 0.00077 0.56223 0.00030 110 2S 0.00006 0.00004 0.00052 0.46254 0.00042 111 2PX -0.00005 -0.00001 -0.00009 -0.00007 -0.00001 112 2PY 0.00010 0.00009 0.00060 0.00045 -0.00015 113 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 3S -0.00034 -0.00014 0.00252 0.02424 -0.00161 115 3PX 0.00034 -0.00005 0.00034 0.00030 -0.00005 116 3PY -0.00079 -0.00058 -0.00171 -0.00165 0.00136 117 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4S -0.00616 0.00103 -0.00865 -0.01294 -0.00565 119 4PX 0.01095 -0.01512 -0.00499 0.00008 0.00009 120 4PY -0.00582 -0.00341 0.00475 -0.00172 -0.00578 121 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 5S -0.00350 -0.00645 0.04879 0.07135 0.01670 123 5PX 0.02992 -0.01093 -0.00997 0.00842 0.00056 124 5PY 0.00647 0.00117 -0.00083 -0.01919 -0.02473 125 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 6D 0 0.00006 0.00004 -0.00018 -0.00115 0.00004 127 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 128 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 129 6D+2 0.00003 -0.00001 -0.00037 -0.00003 -0.00008 130 6D-2 0.00003 0.00015 -0.00005 0.00006 -0.00001 131 7D 0 0.00009 0.00004 0.00191 0.00168 0.00045 132 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 133 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 134 7D+2 0.00054 0.00113 0.00758 0.00343 -0.00022 135 7D-2 -0.00007 -0.00207 0.00147 -0.00017 -0.00030 136 6 C 1S -0.00000 -0.00001 -0.00003 0.01632 0.00266 137 2S 0.00001 0.00004 0.00005 0.01349 0.00227 138 2PX -0.00007 -0.00001 -0.00000 -0.00066 -0.00007 139 2PY 0.00005 -0.00003 0.00017 0.00038 -0.00025 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 3S 0.00010 -0.00068 -0.00154 0.00101 -0.00076 142 3PX 0.00044 0.00048 0.00066 0.00247 0.00066 143 3PY -0.00023 0.00002 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223 10 H 1S 0.26373 224 2S 0.34145 225 3S 0.02534 226 4PX 0.01132 227 4PY 0.03104 228 4PZ 0.01696 229 11 O 1S 1.08393 230 2S 0.90897 231 2PX 0.33624 232 2PY 0.34877 233 2PZ 0.28757 234 3S 1.01083 235 3PX 0.69087 236 3PY 0.71306 237 3PZ 0.60733 238 4S 0.92288 239 4PX 0.43851 240 4PY 0.48881 241 4PZ 0.49682 242 5S 0.07217 243 5PX 0.04014 244 5PY 0.01509 245 5PZ 0.01426 246 6D 0 0.00051 247 6D+1 0.00045 248 6D-1 0.00030 249 6D+2 0.00064 250 6D-2 0.00157 251 7D 0 0.00177 252 7D+1 0.00767 253 7D-1 0.00509 254 7D+2 0.00743 255 7D-2 0.00610 256 12 H 1S 0.27959 257 2S 0.51212 258 3S 0.06435 259 4PX 0.01583 260 4PY 0.00652 261 4PZ 0.00582 262 13 H 1S 0.28067 263 2S 0.52466 264 3S 0.07684 265 4PX 0.01289 266 4PY 0.00848 267 4PZ 0.00623 268 14 H 1S 0.28067 269 2S 0.52373 270 3S 0.07682 271 4PX 0.00363 272 4PY 0.01784 273 4PZ 0.00593 274 15 H 1S 0.28063 275 2S 0.52442 276 3S 0.07593 277 4PX 0.01571 278 4PY 0.00569 279 4PZ 0.00620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.733163 0.269767 0.262568 -0.267918 0.177036 -0.375573 2 C 0.269767 5.141332 0.348005 0.102513 -0.331742 0.141587 3 C 0.262568 0.348005 6.640063 -1.742202 0.458991 0.028639 4 C -0.267918 0.102513 -1.742202 8.480174 -0.188483 -0.636580 5 C 0.177036 -0.331742 0.458991 -0.188483 5.599664 -0.048482 6 C -0.375573 0.141587 0.028639 -0.636580 -0.048482 6.720885 7 H -0.078174 0.034187 -0.015887 0.020069 -0.080065 0.463868 8 C -0.051883 0.039437 -0.252039 0.183690 -0.176774 0.193399 9 O -0.004421 0.000700 0.067159 -0.143569 0.166889 0.031882 10 H 0.004806 -0.000311 -0.011244 -0.012611 -0.044049 0.012561 11 O 0.077336 -0.004130 0.025202 0.023797 -0.009376 -0.120298 12 H -0.004680 0.027896 -0.056345 0.463897 -0.082316 0.000737 13 H 0.020204 -0.070648 0.419521 -0.046928 0.020780 -0.007320 14 H -0.066124 0.429670 -0.063225 0.016390 -0.000205 0.020248 15 H 0.438162 -0.071874 0.021822 -0.003656 0.027495 -0.075090 7 8 9 10 11 12 1 C -0.078174 -0.051883 -0.004421 0.004806 0.077336 -0.004680 2 C 0.034187 0.039437 0.000700 -0.000311 -0.004130 0.027896 3 C -0.015887 -0.252039 0.067159 -0.011244 0.025202 -0.056345 4 C 0.020069 0.183690 -0.143569 -0.012611 0.023797 0.463897 5 C -0.080065 -0.176774 0.166889 -0.044049 -0.009376 -0.082316 6 C 0.463868 0.193399 0.031882 0.012561 -0.120298 0.000737 7 H 0.533947 -0.002545 0.000423 -0.000072 0.004520 -0.000344 8 C -0.002545 5.081545 0.089374 0.048153 0.324978 -0.011787 9 O 0.000423 0.089374 8.068256 0.235364 -0.082781 0.007384 10 H -0.000072 0.048153 0.235364 0.439265 0.018533 -0.000563 11 O 0.004520 0.324978 -0.082781 0.018533 8.250057 -0.000081 12 H -0.000344 -0.011787 0.007384 -0.000563 -0.000081 0.546278 13 H 0.000092 0.002198 0.000083 -0.000003 0.000001 -0.005583 14 H -0.000348 0.000537 -0.000007 0.000000 0.000006 -0.000350 15 H -0.005173 0.001522 0.000048 -0.000001 0.000025 0.000086 13 14 15 1 C 0.020204 -0.066124 0.438162 2 C -0.070648 0.429670 -0.071874 3 C 0.419521 -0.063225 0.021822 4 C -0.046928 0.016390 -0.003656 5 C 0.020780 -0.000205 0.027495 6 C -0.007320 0.020248 -0.075090 7 H 0.000092 -0.000348 -0.005173 8 C 0.002198 0.000537 0.001522 9 O 0.000083 -0.000007 0.000048 10 H -0.000003 0.000000 -0.000001 11 O 0.000001 0.000006 0.000025 12 H -0.005583 -0.000350 0.000086 13 H 0.583429 -0.005671 -0.000378 14 H -0.005671 0.583321 -0.005613 15 H -0.000378 -0.005613 0.581199 Mulliken charges: 1 1 C -0.134268 2 C -0.056388 3 C -0.131028 4 C -0.248584 5 C 0.510636 6 C -0.350461 7 H 0.125503 8 C 0.530195 9 O -0.436784 10 H 0.310171 11 O -0.507788 12 H 0.115770 13 H 0.090225 14 H 0.091373 15 H 0.091427 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042841 2 C 0.034985 3 C -0.040803 4 C -0.132814 5 C 0.510636 6 C -0.224958 8 C 0.530195 9 O -0.126612 11 O -0.507788 Electronic spatial extent (au): = 1176.5431 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1774 Y= -1.7801 Z= -0.0000 Tot= 2.1343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.2081 YY= -46.7457 ZZ= -54.8553 XY= -5.9898 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0616 YY= 3.5240 ZZ= -4.5856 XY= -5.9898 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0588 YYY= 11.5890 ZZZ= 0.0000 XYY= -22.8142 XXY= -2.1396 XXZ= -0.0000 XZZ= -1.3817 YZZ= 11.6361 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6887 YYYY= -944.0188 ZZZZ= -60.7457 XXXY= 38.3603 XXXZ= 0.0000 YYYX= -39.7468 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -228.4486 XXZZ= -85.5444 YYZZ= -199.7890 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 15.8595 N-N= 4.054279747119D+02 E-N=-1.793992905803D+03 KE= 4.193382175245D+02 Symmetry A' KE= 4.045201132296D+02 Symmetry A" KE= 1.481810429499D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.178997 29.127410 2 O -19.119899 29.126468 3 O -10.314171 15.957888 4 O -10.200991 15.951639 5 O -10.194127 15.952235 6 O -10.193697 15.951414 7 O -10.191446 15.950927 8 O -10.190092 15.953168 9 O -10.189566 15.953515 10 O -1.119106 2.528826 11 O -1.028623 2.874679 12 O -0.879506 1.513159 13 O -0.783916 1.653582 14 O -0.767220 1.624701 15 O -0.675109 1.766418 16 O -0.628022 1.508095 17 O -0.600106 1.715987 18 O -0.547753 1.272034 19 O -0.506003 1.967998 20 O -0.488395 1.908743 21 O -0.469055 1.498472 22 O -0.463026 1.613249 23 O -0.456480 1.628565 24 O -0.441786 1.260668 25 O -0.415392 2.128894 26 O -0.385398 1.072343 27 O -0.376384 1.574649 28 O -0.362716 1.458080 29 O -0.336235 2.332884 30 O -0.293509 2.451841 31 O -0.276439 1.234875 32 O -0.273906 1.155700 33 V -0.065577 1.565820 34 V -0.028710 1.267430 35 V -0.004421 0.411091 36 V 0.006906 0.410057 37 V 0.021362 0.269645 38 V 0.033098 0.317169 39 V 0.035767 1.705932 40 V 0.046558 0.249923 41 V 0.047814 0.299163 42 V 0.052100 0.290796 43 V 0.069344 0.335792 44 V 0.077795 0.295138 45 V 0.078001 0.248698 46 V 0.085382 0.272275 47 V 0.095296 0.312908 48 V 0.121107 0.397273 49 V 0.123180 0.376360 50 V 0.134703 0.949952 51 V 0.135790 0.379985 52 V 0.138004 0.519647 53 V 0.138090 0.351893 54 V 0.150106 0.776052 55 V 0.155542 0.481929 56 V 0.163253 0.702152 57 V 0.173835 0.562040 58 V 0.178013 0.636920 59 V 0.187232 0.611716 60 V 0.192998 0.978221 61 V 0.196069 0.730169 62 V 0.196479 0.846778 63 V 0.207551 0.419051 64 V 0.218942 0.842179 65 V 0.221630 0.960795 66 V 0.224717 0.816815 67 V 0.233899 0.808795 68 V 0.235114 0.581006 69 V 0.244303 1.018049 70 V 0.249655 0.625696 71 V 0.255586 0.496430 72 V 0.264828 0.597933 73 V 0.274042 1.532510 74 V 0.285000 0.702347 75 V 0.285711 1.270367 76 V 0.302913 1.082798 77 V 0.305860 1.175433 78 V 0.313111 1.219253 79 V 0.322929 1.170563 80 V 0.342685 1.258224 81 V 0.357104 1.152900 82 V 0.389902 1.052159 83 V 0.422023 1.452944 84 V 0.436769 1.473943 85 V 0.450144 1.538132 86 V 0.451555 1.059112 87 V 0.473416 1.537280 88 V 0.487797 1.789265 89 V 0.499393 1.595659 90 V 0.508423 1.504421 91 V 0.519618 1.352296 92 V 0.521695 1.266732 93 V 0.523762 1.565538 94 V 0.530829 1.484423 95 V 0.555498 1.395442 96 V 0.556770 1.380864 97 V 0.583937 1.440322 98 V 0.584241 1.536751 99 V 0.597177 1.429230 100 V 0.614634 1.814312 101 V 0.617242 1.291860 102 V 0.622737 2.082093 103 V 0.634466 1.770229 104 V 0.634816 1.460429 105 V 0.639333 1.851362 106 V 0.674696 1.685497 107 V 0.677930 1.606940 108 V 0.689703 1.702201 109 V 0.701146 2.081412 110 V 0.720056 1.394846 111 V 0.734135 1.923226 112 V 0.751144 1.403847 113 V 0.766736 2.238469 114 V 0.769938 1.465854 115 V 0.777416 2.207850 116 V 0.784548 2.152609 117 V 0.798832 1.844657 118 V 0.807666 1.784821 119 V 0.824635 1.927614 120 V 0.825100 1.543811 121 V 0.834692 1.623296 122 V 0.853876 1.749464 123 V 0.863840 2.237523 124 V 0.922545 1.690560 125 V 0.925503 1.804973 126 V 0.975855 1.648427 127 V 0.994189 1.640718 128 V 1.000681 2.006887 129 V 1.013320 1.800380 130 V 1.041522 2.631819 131 V 1.043850 1.781454 132 V 1.065669 1.974352 133 V 1.084102 2.043232 134 V 1.124028 1.757968 135 V 1.138628 2.469858 136 V 1.151294 1.880372 137 V 1.154603 2.112689 138 V 1.183567 2.453720 139 V 1.197401 2.387340 140 V 1.217856 2.214293 141 V 1.221074 1.905739 142 V 1.255489 2.008514 143 V 1.265575 2.472756 144 V 1.278492 2.033050 145 V 1.300177 2.756085 146 V 1.306478 2.684751 147 V 1.328576 2.443717 148 V 1.330943 2.450421 149 V 1.340432 2.448513 150 V 1.350522 2.162598 151 V 1.378427 2.467605 152 V 1.461466 2.722305 153 V 1.477451 2.497323 154 V 1.491686 2.890488 155 V 1.499739 2.754417 156 V 1.538191 3.128195 157 V 1.547243 3.006114 158 V 1.553447 2.828984 159 V 1.571905 2.425846 160 V 1.582761 2.981944 161 V 1.602027 2.180715 162 V 1.629268 2.696224 163 V 1.672926 2.469012 164 V 1.692312 3.131748 165 V 1.729957 3.138008 166 V 1.771340 2.611756 167 V 1.772577 3.203169 168 V 1.817745 3.154548 169 V 1.841060 3.560245 170 V 1.877024 2.800987 171 V 1.929628 2.788595 172 V 1.929650 3.214470 173 V 1.973812 2.737802 174 V 2.021991 3.292352 175 V 2.055564 2.911296 176 V 2.134782 3.208952 177 V 2.153786 3.094930 178 V 2.212806 3.124529 179 V 2.223196 4.214749 180 V 2.309222 4.236315 181 V 2.323189 3.694538 182 V 2.341575 4.293616 183 V 2.390439 4.045602 184 V 2.511883 3.906337 185 V 2.574769 4.027117 186 V 2.591251 4.028527 187 V 2.627935 6.259090 188 V 2.640966 3.967853 189 V 2.660087 3.617861 190 V 2.680541 4.244291 191 V 2.698156 4.271123 192 V 2.740634 4.134042 193 V 2.749882 4.106147 194 V 2.754815 6.118327 195 V 2.759856 4.114697 196 V 2.770356 4.243774 197 V 2.824959 6.265787 198 V 2.827452 6.278960 199 V 2.855094 4.774106 200 V 2.880769 6.170678 201 V 2.917259 6.298928 202 V 2.950087 5.078886 203 V 2.979552 5.149440 204 V 3.069691 4.774277 205 V 3.080279 5.536846 206 V 3.099072 5.879779 207 V 3.119159 5.420780 208 V 3.124242 5.186156 209 V 3.151713 5.629075 210 V 3.174139 5.283386 211 V 3.249987 5.178566 212 V 3.265771 4.982520 213 V 3.277488 4.949516 214 V 3.280411 5.235082 215 V 3.291759 4.954625 216 V 3.313839 5.022110 217 V 3.333406 5.784652 218 V 3.365758 5.093559 219 V 3.398835 6.087502 220 V 3.414955 6.533459 221 V 3.445106 6.532912 222 V 3.453249 5.207716 223 V 3.456701 5.861700 224 V 3.501266 6.029413 225 V 3.537144 6.462067 226 V 3.560403 6.271305 227 V 3.563772 5.312061 228 V 3.579085 5.308180 229 V 3.605776 5.367501 230 V 3.612605 5.360290 231 V 3.613845 6.203598 232 V 3.621894 6.210569 233 V 3.674364 5.352267 234 V 3.729532 6.624409 235 V 3.741205 6.212721 236 V 3.756949 5.536481 237 V 3.760107 6.099938 238 V 3.842524 6.297024 239 V 3.856155 6.417974 240 V 3.864468 6.184160 241 V 3.906571 6.360282 242 V 3.923217 6.227943 243 V 3.931064 6.130228 244 V 3.961081 5.897661 245 V 4.020800 6.225068 246 V 4.066692 6.068183 247 V 4.120540 6.311859 248 V 4.134723 6.743056 249 V 4.523457 6.826984 250 V 4.546846 7.155843 251 V 4.638585 7.178605 252 V 4.813146 7.666406 253 V 4.860269 8.139497 254 V 4.955254 11.774470 255 V 5.046384 11.805357 256 V 5.257646 11.195804 257 V 5.297909 8.995062 258 V 5.529458 11.895613 259 V 5.844075 12.159971 260 V 6.131132 12.257786 261 V 6.746671 10.184804 262 V 6.802510 10.254016 263 V 6.872800 10.298871 264 V 6.954922 10.389507 265 V 7.011001 10.509357 266 V 7.074619 10.486530 267 V 7.166124 10.623100 268 V 7.234933 10.687115 269 V 7.304808 10.823700 270 V 7.378702 10.815453 271 V 23.669352 60.283191 272 V 23.951065 60.335447 273 V 23.996147 60.357922 274 V 24.051068 60.392537 275 V 24.119601 60.457813 276 V 24.132329 60.431588 277 V 24.174632 60.501231 278 V 49.930177 123.700094 279 V 50.050289 123.672598 Total kinetic energy from orbitals= 4.193382175245D+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: C7H6O2 benzoic acid Storage needed: 234759 in NPA, 312453 in NBO (********** available) GSVD: LWork= 33447 too small for GESVD, short by 54018 words or 54018 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99915 -10.04277 2 C 1 S Val( 2S) 0.95147 -0.17933 3 C 1 S Ryd( 3S) 0.00120 1.31195 4 C 1 S Ryd( 4S) 0.00009 1.75418 5 C 1 S Ryd( 5S) 0.00000 20.37225 6 C 1 px Val( 2p) 1.15665 -0.06886 7 C 1 px Ryd( 4p) 0.00637 1.05870 8 C 1 px Ryd( 3p) 0.00027 0.33870 9 C 1 px Ryd( 5p) 0.00008 3.44306 10 C 1 py Val( 2p) 1.08097 -0.06367 11 C 1 py Ryd( 4p) 0.00480 0.86888 12 C 1 py Ryd( 3p) 0.00039 0.49364 13 C 1 py Ryd( 5p) 0.00019 3.40945 14 C 1 pz Val( 2p) 0.99733 -0.12260 15 C 1 pz Ryd( 4p) 0.00104 0.50363 16 C 1 pz Ryd( 3p) 0.00032 0.31453 17 C 1 pz Ryd( 5p) 0.00002 2.73573 18 C 1 dxy Ryd( 3d) 0.00076 2.17105 19 C 1 dxy Ryd( 4d) 0.00063 3.52184 20 C 1 dxz Ryd( 3d) 0.00032 1.38405 21 C 1 dxz Ryd( 4d) 0.00005 2.90552 22 C 1 dyz Ryd( 3d) 0.00022 1.46077 23 C 1 dyz Ryd( 4d) 0.00011 2.98050 24 C 1 dx2y2 Ryd( 3d) 0.00076 2.18529 25 C 1 dx2y2 Ryd( 4d) 0.00063 3.52744 26 C 1 dz2 Ryd( 3d) 0.00133 1.85463 27 C 1 dz2 Ryd( 4d) 0.00008 3.23046 28 C 2 S Cor( 1S) 1.99915 -10.04728 29 C 2 S Val( 2S) 0.95484 -0.18413 30 C 2 S Ryd( 3S) 0.00133 0.93129 31 C 2 S Ryd( 4S) 0.00009 2.19479 32 C 2 S Ryd( 5S) 0.00001 20.44690 33 C 2 px Val( 2p) 1.06427 -0.06383 34 C 2 px Ryd( 4p) 0.00448 0.77772 35 C 2 px Ryd( 3p) 0.00044 0.48704 36 C 2 px Ryd( 5p) 0.00020 3.43666 37 C 2 py Val( 2p) 1.17056 -0.06960 38 C 2 py Ryd( 4p) 0.00709 1.05121 39 C 2 py Ryd( 3p) 0.00024 0.39093 40 C 2 py Ryd( 5p) 0.00005 3.45880 41 C 2 pz Val( 2p) 0.96617 -0.12361 42 C 2 pz Ryd( 4p) 0.00095 0.50136 43 C 2 pz Ryd( 3p) 0.00027 0.31352 44 C 2 pz Ryd( 5p) 0.00002 2.72755 45 C 2 dxy Ryd( 3d) 0.00079 2.03758 46 C 2 dxy Ryd( 4d) 0.00043 3.48133 47 C 2 dxz Ryd( 3d) 0.00018 1.44912 48 C 2 dxz Ryd( 4d) 0.00014 3.00733 49 C 2 dyz Ryd( 3d) 0.00035 1.34211 50 C 2 dyz Ryd( 4d) 0.00004 2.90708 51 C 2 dx2y2 Ryd( 3d) 0.00085 2.19772 52 C 2 dx2y2 Ryd( 4d) 0.00083 3.54579 53 C 2 dz2 Ryd( 3d) 0.00134 1.80932 54 C 2 dz2 Ryd( 4d) 0.00008 3.23487 55 C 3 S Cor( 1S) 1.99915 -10.04334 56 C 3 S Val( 2S) 0.95118 -0.18004 57 C 3 S Ryd( 3S) 0.00123 1.34238 58 C 3 S Ryd( 4S) 0.00011 1.48155 59 C 3 S Ryd( 5S) 0.00001 20.62826 60 C 3 px Val( 2p) 1.13582 -0.06879 61 C 3 px Ryd( 4p) 0.00606 0.99077 62 C 3 px Ryd( 3p) 0.00029 0.38668 63 C 3 px Ryd( 5p) 0.00011 3.43027 64 C 3 py Val( 2p) 1.10096 -0.06506 65 C 3 py Ryd( 4p) 0.00523 0.93436 66 C 3 py Ryd( 3p) 0.00036 0.44988 67 C 3 py Ryd( 5p) 0.00016 3.40081 68 C 3 pz Val( 2p) 0.99905 -0.12331 69 C 3 pz Ryd( 4p) 0.00107 0.50324 70 C 3 pz Ryd( 3p) 0.00031 0.31049 71 C 3 pz Ryd( 5p) 0.00002 2.73722 72 C 3 dxy Ryd( 3d) 0.00073 2.20423 73 C 3 dxy Ryd( 4d) 0.00083 3.55559 74 C 3 dxz Ryd( 3d) 0.00028 1.38579 75 C 3 dxz Ryd( 4d) 0.00007 2.94143 76 C 3 dyz Ryd( 3d) 0.00023 1.42079 77 C 3 dyz Ryd( 4d) 0.00010 2.97750 78 C 3 dx2y2 Ryd( 3d) 0.00081 2.11467 79 C 3 dx2y2 Ryd( 4d) 0.00043 3.51291 80 C 3 dz2 Ryd( 3d) 0.00135 1.83860 81 C 3 dz2 Ryd( 4d) 0.00008 3.24550 82 C 4 S Cor( 1S) 1.99908 -10.04428 83 C 4 S Val( 2S) 0.94480 -0.17458 84 C 4 S Ryd( 4S) 0.00140 0.98904 85 C 4 S Ryd( 3S) 0.00009 0.78180 86 C 4 S Ryd( 5S) 0.00001 21.83205 87 C 4 px Val( 2p) 1.15831 -0.06856 88 C 4 px Ryd( 4p) 0.00647 0.99847 89 C 4 px Ryd( 3p) 0.00031 0.41404 90 C 4 px Ryd( 5p) 0.00009 3.48552 91 C 4 py Val( 2p) 1.08384 -0.06508 92 C 4 py Ryd( 4p) 0.00421 1.04818 93 C 4 py Ryd( 3p) 0.00060 0.55068 94 C 4 py Ryd( 5p) 0.00019 3.42729 95 C 4 pz Val( 2p) 0.95494 -0.12189 96 C 4 pz Ryd( 4p) 0.00103 0.52318 97 C 4 pz Ryd( 3p) 0.00043 0.30132 98 C 4 pz Ryd( 5p) 0.00003 2.77947 99 C 4 dxy Ryd( 3d) 0.00081 2.09923 100 C 4 dxy Ryd( 4d) 0.00068 3.63522 101 C 4 dxz Ryd( 3d) 0.00036 1.30375 102 C 4 dxz Ryd( 4d) 0.00007 3.01770 103 C 4 dyz Ryd( 3d) 0.00023 1.36224 104 C 4 dyz Ryd( 4d) 0.00014 3.06958 105 C 4 dx2y2 Ryd( 3d) 0.00067 2.15223 106 C 4 dx2y2 Ryd( 4d) 0.00054 3.62346 107 C 4 dz2 Ryd( 3d) 0.00147 1.78715 108 C 4 dz2 Ryd( 4d) 0.00009 3.34535 109 C 5 S Cor( 1S) 1.99889 -10.05641 110 C 5 S Val( 2S) 0.90836 -0.16197 111 C 5 S Ryd( 3S) 0.00095 1.25453 112 C 5 S Ryd( 4S) 0.00010 1.75374 113 C 5 S Ryd( 5S) 0.00000 20.76386 114 C 5 px Val( 2p) 1.11193 -0.08425 115 C 5 px Ryd( 4p) 0.00621 1.26788 116 C 5 px Ryd( 3p) 0.00039 0.61849 117 C 5 px Ryd( 5p) 0.00017 3.44559 118 C 5 py Val( 2p) 1.07273 -0.09365 119 C 5 py Ryd( 4p) 0.00685 1.27371 120 C 5 py Ryd( 3p) 0.00013 0.74414 121 C 5 py Ryd( 5p) 0.00013 3.40212 122 C 5 pz Val( 2p) 1.05666 -0.12752 123 C 5 pz Ryd( 4p) 0.00070 0.57266 124 C 5 pz Ryd( 3p) 0.00022 0.52024 125 C 5 pz Ryd( 5p) 0.00004 2.60712 126 C 5 dxy Ryd( 3d) 0.00085 1.90328 127 C 5 dxy Ryd( 4d) 0.00065 3.76185 128 C 5 dxz Ryd( 3d) 0.00036 1.09643 129 C 5 dxz Ryd( 4d) 0.00027 3.36191 130 C 5 dyz Ryd( 3d) 0.00026 1.03001 131 C 5 dyz Ryd( 4d) 0.00017 3.37054 132 C 5 dx2y2 Ryd( 3d) 0.00128 2.22885 133 C 5 dx2y2 Ryd( 4d) 0.00079 3.70469 134 C 5 dz2 Ryd( 3d) 0.00133 1.67939 135 C 5 dz2 Ryd( 4d) 0.00005 3.53561 136 C 6 S Cor( 1S) 1.99908 -10.04184 137 C 6 S Val( 2S) 0.94618 -0.17237 138 C 6 S Ryd( 4S) 0.00152 1.01200 139 C 6 S Ryd( 3S) 0.00009 0.92798 140 C 6 S Ryd( 5S) 0.00002 21.69510 141 C 6 px Val( 2p) 1.13291 -0.06468 142 C 6 px Ryd( 4p) 0.00594 0.93700 143 C 6 px Ryd( 3p) 0.00034 0.46799 144 C 6 px Ryd( 5p) 0.00011 3.46781 145 C 6 py Val( 2p) 1.10925 -0.06431 146 C 6 py Ryd( 4p) 0.00495 1.08427 147 C 6 py Ryd( 3p) 0.00039 0.53743 148 C 6 py Ryd( 5p) 0.00018 3.49715 149 C 6 pz Val( 2p) 0.94349 -0.11913 150 C 6 pz Ryd( 4p) 0.00089 0.51577 151 C 6 pz Ryd( 3p) 0.00042 0.30726 152 C 6 pz Ryd( 5p) 0.00002 2.78412 153 C 6 dxy Ryd( 3d) 0.00080 2.14384 154 C 6 dxy Ryd( 4d) 0.00081 3.69440 155 C 6 dxz Ryd( 3d) 0.00032 1.29202 156 C 6 dxz Ryd( 4d) 0.00009 3.07448 157 C 6 dyz Ryd( 3d) 0.00030 1.30848 158 C 6 dyz Ryd( 4d) 0.00014 3.08136 159 C 6 dx2y2 Ryd( 3d) 0.00089 2.07487 160 C 6 dx2y2 Ryd( 4d) 0.00045 3.61215 161 C 6 dz2 Ryd( 3d) 0.00142 1.76653 162 C 6 dz2 Ryd( 4d) 0.00006 3.37289 163 H 7 S Val( 1S) 0.76796 0.05473 164 H 7 S Ryd( 2S) 0.00072 1.21699 165 H 7 S Ryd( 3S) 0.00015 1.80183 166 H 7 px Ryd( 2p) 0.00028 2.79640 167 H 7 py Ryd( 2p) 0.00021 2.71183 168 H 7 pz Ryd( 2p) 0.00019 1.92943 169 C 8 S Cor( 1S) 1.99930 -10.19665 170 C 8 S Val( 2S) 0.76399 -0.14127 171 C 8 S Ryd( 4S) 0.00358 1.20960 172 C 8 S Ryd( 3S) 0.00017 0.84062 173 C 8 S Ryd( 5S) 0.00006 21.70779 174 C 8 px Val( 2p) 0.71064 -0.03630 175 C 8 px Ryd( 4p) 0.01552 1.23703 176 C 8 px Ryd( 3p) 0.00042 0.38963 177 C 8 px Ryd( 5p) 0.00022 2.78461 178 C 8 py Val( 2p) 0.92235 -0.05684 179 C 8 py Ryd( 4p) 0.00939 1.34037 180 C 8 py Ryd( 3p) 0.00072 0.49189 181 C 8 py Ryd( 5p) 0.00016 2.14761 182 C 8 pz Val( 2p) 0.75950 -0.13738 183 C 8 pz Ryd( 4p) 0.00083 0.79169 184 C 8 pz Ryd( 3p) 0.00056 0.30828 185 C 8 pz Ryd( 5p) 0.00015 2.41967 186 C 8 dxy Ryd( 4d) 0.00107 3.59240 187 C 8 dxy Ryd( 3d) 0.00011 3.49387 188 C 8 dxz Ryd( 4d) 0.00159 2.81469 189 C 8 dxz Ryd( 3d) 0.00004 2.48051 190 C 8 dyz Ryd( 4d) 0.00102 2.64100 191 C 8 dyz Ryd( 3d) 0.00013 2.38769 192 C 8 dx2y2 Ryd( 4d) 0.00222 3.46119 193 C 8 dx2y2 Ryd( 3d) 0.00011 3.24063 194 C 8 dz2 Ryd( 3d) 0.00037 2.86695 195 C 8 dz2 Ryd( 4d) 0.00030 2.92404 196 O 9 S Cor( 1S) 1.99975 -18.96699 197 O 9 S Val( 2S) 1.68469 -0.95098 198 O 9 S Ryd( 3S) 0.00052 1.50231 199 O 9 S Ryd( 4S) 0.00006 2.42877 200 O 9 S Ryd( 5S) 0.00000 49.08781 201 O 9 px Val( 2p) 1.62714 -0.35845 202 O 9 px Ryd( 3p) 0.00119 0.46966 203 O 9 px Ryd( 4p) 0.00025 1.27166 204 O 9 px Ryd( 5p) 0.00008 5.01347 205 O 9 py Val( 2p) 1.53890 -0.33371 206 O 9 py Ryd( 3p) 0.00199 0.85115 207 O 9 py Ryd( 4p) 0.00011 1.33717 208 O 9 py Ryd( 5p) 0.00004 5.25976 209 O 9 pz Val( 2p) 1.82828 -0.34676 210 O 9 pz Ryd( 3p) 0.00119 0.41708 211 O 9 pz Ryd( 4p) 0.00005 1.07092 212 O 9 pz Ryd( 5p) 0.00001 4.75991 213 O 9 dxy Ryd( 3d) 0.00387 1.74453 214 O 9 dxy Ryd( 4d) 0.00005 6.92332 215 O 9 dxz Ryd( 3d) 0.00361 1.52611 216 O 9 dxz Ryd( 4d) 0.00003 6.78130 217 O 9 dyz Ryd( 3d) 0.00072 1.38300 218 O 9 dyz Ryd( 4d) 0.00002 6.69116 219 O 9 dx2y2 Ryd( 3d) 0.00558 2.01074 220 O 9 dx2y2 Ryd( 4d) 0.00005 6.99022 221 O 9 dz2 Ryd( 3d) 0.00311 1.72082 222 O 9 dz2 Ryd( 4d) 0.00000 6.83740 223 H 10 S Val( 1S) 0.50417 0.08359 224 H 10 S Ryd( 2S) 0.00142 1.34367 225 H 10 S Ryd( 3S) 0.00044 1.51016 226 H 10 px Ryd( 2p) 0.00040 2.04124 227 H 10 py Ryd( 2p) 0.00027 2.90738 228 H 10 pz Ryd( 2p) 0.00060 1.87809 229 O 11 S Cor( 1S) 1.99974 -18.85088 230 O 11 S Val( 2S) 1.70213 -0.90223 231 O 11 S Ryd( 4S) 0.00172 1.48199 232 O 11 S Ryd( 3S) 0.00018 1.19140 233 O 11 S Ryd( 5S) 0.00000 49.55072 234 O 11 px Val( 2p) 1.68282 -0.29609 235 O 11 px Ryd( 3p) 0.00211 0.67545 236 O 11 px Ryd( 4p) 0.00011 1.12238 237 O 11 px Ryd( 5p) 0.00005 5.34403 238 O 11 py Val( 2p) 1.73392 -0.28982 239 O 11 py Ryd( 3p) 0.00200 0.81233 240 O 11 py Ryd( 4p) 0.00009 1.05186 241 O 11 py Ryd( 5p) 0.00003 5.29178 242 O 11 pz Val( 2p) 1.46364 -0.26194 243 O 11 pz Ryd( 3p) 0.00052 0.58162 244 O 11 pz Ryd( 4p) 0.00005 0.91542 245 O 11 pz Ryd( 5p) 0.00001 4.93387 246 O 11 dxy Ryd( 3d) 0.00636 2.01652 247 O 11 dxy Ryd( 4d) 0.00003 6.99042 248 O 11 dxz Ryd( 3d) 0.00364 1.56499 249 O 11 dxz Ryd( 4d) 0.00002 6.82122 250 O 11 dyz Ryd( 3d) 0.00256 1.52932 251 O 11 dyz Ryd( 4d) 0.00002 6.79105 252 O 11 dx2y2 Ryd( 3d) 0.00638 1.78961 253 O 11 dx2y2 Ryd( 4d) 0.00009 6.97587 254 O 11 dz2 Ryd( 3d) 0.00218 1.71629 255 O 11 dz2 Ryd( 4d) 0.00001 6.86253 256 H 12 S Val( 1S) 0.77329 0.04895 257 H 12 S Ryd( 2S) 0.00062 1.24901 258 H 12 S Ryd( 3S) 0.00017 1.78035 259 H 12 px Ryd( 2p) 0.00036 2.86529 260 H 12 py Ryd( 2p) 0.00013 2.64070 261 H 12 pz Ryd( 2p) 0.00020 1.92573 262 H 13 S Val( 1S) 0.78941 0.03722 263 H 13 S Ryd( 2S) 0.00049 1.05134 264 H 13 S Ryd( 3S) 0.00015 2.00496 265 H 13 px Ryd( 2p) 0.00028 2.76234 266 H 13 py Ryd( 2p) 0.00017 2.66913 267 H 13 pz Ryd( 2p) 0.00020 1.90669 268 H 14 S Val( 1S) 0.79122 0.03562 269 H 14 S Ryd( 2S) 0.00045 1.01954 270 H 14 S Ryd( 3S) 0.00015 2.00364 271 H 14 px Ryd( 2p) 0.00005 2.54464 272 H 14 py Ryd( 2p) 0.00041 2.87071 273 H 14 pz Ryd( 2p) 0.00019 1.90293 274 H 15 S Val( 1S) 0.78887 0.03854 275 H 15 S Ryd( 2S) 0.00049 1.04954 276 H 15 S Ryd( 3S) 0.00015 2.00212 277 H 15 px Ryd( 2p) 0.00035 2.82921 278 H 15 py Ryd( 2p) 0.00011 2.60309 279 H 15 pz Ryd( 2p) 0.00020 1.90801 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 8 Population inversion found on atom O 11 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.20524 1.99915 4.18642 0.01967 6.20524 C 2 -0.17518 1.99915 4.15584 0.02019 6.17518 C 3 -0.20602 1.99915 4.18700 0.01987 6.20602 C 4 -0.16089 1.99908 4.14188 0.01993 6.16089 C 5 -0.17047 1.99889 4.14967 0.02192 6.17047 C 6 -0.15106 1.99908 4.13183 0.02015 6.15106 H 7 0.23048 0.00000 0.76796 0.00156 0.76952 C 8 0.80550 1.99930 3.15648 0.03872 5.19450 O 9 -0.70129 1.99975 6.67902 0.02252 8.70129 H 10 0.49270 0.00000 0.50417 0.00313 0.50730 O 11 -0.61042 1.99974 6.58251 0.02816 8.61042 H 12 0.22525 0.00000 0.77329 0.00147 0.77475 H 13 0.20929 0.00000 0.78941 0.00130 0.79071 H 14 0.20752 0.00000 0.79122 0.00126 0.79248 H 15 0.20984 0.00000 0.78887 0.00129 0.79016 ======================================================================= * Total * -0.00000 17.99329 45.78557 0.22114 64.00000 Natural Population -------------------------------------------------------- Core 17.99329 ( 99.9627% of 18) Valence 45.78557 ( 99.5339% of 46) Natural Minimal Basis 63.77886 ( 99.6545% of 64) Natural Rydberg Basis 0.22114 ( 0.3455% of 64) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.95)2p( 3.23)4p( 0.01) C 2 [core]2S( 0.95)2p( 3.20)4p( 0.01) C 3 [core]2S( 0.95)2p( 3.24)4p( 0.01) C 4 [core]2S( 0.94)2p( 3.20)4p( 0.01) C 5 [core]2S( 0.91)2p( 3.24)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.19)4p( 0.01) H 7 1S( 0.77) C 8 [core]2S( 0.76)2p( 2.39)4p( 0.03)4d( 0.01) O 9 [core]2S( 1.68)2p( 4.99)3d( 0.02) H 10 1S( 0.50) O 11 [core]2S( 1.70)2p( 4.88)3d( 0.02) H 12 1S( 0.77) H 13 1S( 0.79) H 14 1S( 0.79) H 15 1S( 0.79) 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 60.07684 3.92316 9 17 0 6 8 5 0.45 2(2) 1.90 60.07684 3.92316 9 17 0 6 8 5 0.45 3(1) 1.80 60.38816 3.61184 9 16 0 7 3 4 0.45 4(2) 1.80 60.38816 3.61184 9 16 0 7 3 4 0.45 5(1) 1.70 60.38816 3.61184 9 16 0 7 3 4 0.45 6(2) 1.70 60.38816 3.61184 9 16 0 7 3 4 0.45 7(1) 1.60 62.25617 1.74383 9 19 0 4 0 4 0.45 8(2) 1.60 62.26771 1.73229 9 19 0 4 0 4 0.45 9(3) 1.60 61.68959 2.31041 9 18 0 5 1 4 0.43 10(4) 1.60 62.26771 1.73229 9 19 0 4 0 4 0.45 11(5) 1.60 62.25617 1.74383 9 19 0 4 0 4 0.45 12(6) 1.60 61.68959 2.31041 9 18 0 5 1 4 0.43 13(7) 1.60 62.26771 1.73229 9 19 0 4 0 4 0.45 14(8) 1.60 62.25617 1.74383 9 19 0 4 0 4 0.45 15(9) 1.60 61.68959 2.31041 9 18 0 5 1 4 0.43 16(1) 1.50 60.84747 3.15253 9 18 0 5 1 6 1.02 17(2) 1.50 61.60809 2.39191 9 18 0 5 1 4 0.45 18(3) 1.50 62.26771 1.73229 9 19 0 4 0 4 0.45 19(4) 1.50 61.68959 2.31041 9 18 0 5 1 4 0.43 20(5) 1.50 62.26771 1.73229 9 19 0 4 0 4 0.45 21(6) 1.50 62.25617 1.74383 9 19 0 4 0 4 0.45 22(7) 1.50 61.68959 2.31041 9 18 0 5 1 4 0.43 23(8) 1.50 62.26771 1.73229 9 19 0 4 0 4 0.45 24(9) 1.50 62.25617 1.74383 9 19 0 4 0 4 0.45 25(1) 1.50 62.26771 1.73229 9 19 0 4 0 4 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 5 -------------------------------------------------------- Core 17.99330 ( 99.963% of 18) Valence Lewis 44.27441 ( 96.249% of 46) ================== ============================ Total Lewis 62.26771 ( 97.293% of 64) ----------------------------------------------------- Valence non-Lewis 1.60285 ( 2.504% of 64) Rydberg non-Lewis 0.12945 ( 0.202% of 64) ================== ============================ Total non-Lewis 1.73229 ( 2.707% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97952) BD ( 1) C 1 - C 2 ( 50.01%) 0.7072* C 1 s( 35.61%)p 1.80( 64.28%)d 0.00( 0.11%) 0.0000 0.5966 -0.0136 -0.0001 -0.0004 -0.6282 -0.0082 0.0124 -0.0009 -0.4960 0.0438 0.0032 0.0012 0.0000 0.0000 0.0000 0.0000 0.0152 0.0103 0.0000 0.0000 0.0000 0.0000 0.0109 0.0011 -0.0254 0.0044 ( 49.99%) 0.7070* C 2 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.11%) 0.0000 0.5977 -0.0118 -0.0007 0.0003 0.6601 -0.0392 -0.0068 -0.0006 0.4513 0.0219 -0.0106 0.0016 0.0000 0.0000 0.0000 0.0000 0.0177 0.0097 0.0000 0.0000 0.0000 0.0000 0.0009 0.0045 -0.0259 0.0045 2. (1.97889) BD ( 1) C 1 - C 6 ( 49.84%) 0.7060* C 1 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) 0.0001 0.5975 -0.0104 -0.0003 0.0004 -0.0622 -0.0381 0.0062 -0.0016 0.7973 -0.0225 -0.0114 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0091 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0161 -0.0107 -0.0256 0.0044 ( 50.16%) 0.7082* C 6 s( 36.08%)p 1.77( 63.81%)d 0.00( 0.10%) 0.0000 0.6004 -0.0176 0.0002 0.0001 0.1132 -0.0430 0.0034 -0.0006 -0.7895 0.0101 0.0110 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0020 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0112 -0.0244 0.0024 3. (1.64872) BD ( 2) C 1 - C 6 ( 51.99%) 0.7211* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0189 0.0166 0.0031 0.0000 0.0000 -0.0123 -0.0012 0.0116 0.0050 0.0000 0.0000 0.0000 0.0000 ( 48.01%) 0.6929* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0123 0.0184 0.0017 0.0000 0.0000 -0.0108 0.0008 -0.0143 -0.0074 0.0000 0.0000 0.0000 0.0000 4. (1.97943) BD ( 1) C 1 - H 15 ( 60.56%) 0.7782* C 1 s( 28.55%)p 2.50( 71.40%)d 0.00( 0.04%) -0.0004 0.5340 0.0200 0.0002 -0.0001 0.7738 0.0147 0.0017 -0.0018 -0.3391 -0.0064 -0.0014 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0127 -0.0070 0.0000 0.0000 0.0000 0.0000 0.0109 0.0071 -0.0071 -0.0041 ( 39.44%) 0.6280* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0009 -0.0189 0.0079 0.0000 5. (1.97955) BD ( 1) C 2 - C 3 ( 49.96%) 0.7068* C 2 s( 35.75%)p 1.79( 64.13%)d 0.00( 0.11%) 0.0000 0.5978 -0.0121 -0.0006 0.0003 -0.7430 0.0334 0.0089 0.0002 0.2952 0.0297 -0.0089 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0158 -0.0068 0.0000 0.0000 0.0000 0.0000 0.0084 0.0083 -0.0258 0.0044 ( 50.04%) 0.7074* C 3 s( 35.68%)p 1.80( 64.21%)d 0.00( 0.11%) 0.0000 0.5972 -0.0134 -0.0003 -0.0004 0.7218 -0.0018 -0.0127 0.0009 -0.3450 0.0445 0.0003 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0090 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0162 0.0056 -0.0254 0.0042 6. (1.64492) BD ( 2) C 2 - C 3 ( 48.76%) 0.6983* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0171 0.0154 0.0026 0.0000 0.0000 -0.0077 -0.0056 0.0153 0.0026 0.0000 0.0000 0.0000 0.0000 ( 51.24%) 0.7159* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0168 0.0149 0.0023 0.0000 0.0000 0.0156 0.0056 0.0058 -0.0018 0.0000 0.0000 0.0000 0.0000 7. (1.97980) BD ( 1) C 2 - H 14 ( 60.44%) 0.7774* C 2 s( 28.39%)p 2.52( 71.56%)d 0.00( 0.05%) 0.0004 -0.5325 -0.0197 -0.0011 0.0007 -0.0936 -0.0018 -0.0003 0.0002 0.8406 0.0167 0.0026 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0035 0.0023 0.0000 0.0000 0.0000 0.0000 0.0162 0.0102 0.0070 0.0044 ( 39.56%) 0.6290* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0004 -0.0009 0.0023 -0.0207 0.0000 8. (1.97873) BD ( 1) C 3 - C 4 ( 49.78%) 0.7056* C 3 s( 35.68%)p 1.80( 64.20%)d 0.00( 0.12%) 0.0001 0.5972 -0.0107 -0.0006 0.0004 -0.1156 0.0425 -0.0035 0.0012 0.7915 -0.0133 -0.0122 0.0013 0.0000 0.0000 0.0000 0.0000 0.0015 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0187 -0.0098 -0.0262 0.0046 ( 50.22%) 0.7086* C 4 s( 36.05%)p 1.77( 63.84%)d 0.00( 0.10%) 0.0000 0.6002 -0.0168 0.0008 0.0000 0.0673 0.0393 -0.0058 0.0012 -0.7949 0.0206 0.0104 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0143 -0.0115 -0.0247 0.0031 9. (1.97934) BD ( 1) C 3 - H 13 ( 60.53%) 0.7780* C 3 s( 28.52%)p 2.50( 71.43%)d 0.00( 0.04%) 0.0004 -0.5337 -0.0200 -0.0006 0.0001 0.6803 0.0133 0.0014 -0.0015 0.5012 0.0093 0.0016 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0161 -0.0095 0.0000 0.0000 0.0000 0.0000 -0.0048 -0.0032 0.0069 0.0042 ( 39.47%) 0.6283* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0009 -0.0166 -0.0119 0.0000 10. (1.97464) BD ( 1) C 4 - C 5 ( 48.71%) 0.6979* C 4 s( 35.05%)p 1.85( 64.84%)d 0.00( 0.11%) 0.0001 0.5919 -0.0086 -0.0015 0.0010 0.6298 0.0087 -0.0116 0.0028 0.5008 -0.0262 -0.0081 0.0001 0.0000 0.0000 0.0000 0.0000 0.0136 0.0116 0.0000 0.0000 0.0000 0.0000 0.0082 0.0030 -0.0269 0.0040 ( 51.29%) 0.7162* C 5 s( 35.64%)p 1.80( 64.27%)d 0.00( 0.08%) -0.0001 0.5970 -0.0065 -0.0012 -0.0001 -0.6626 0.0190 0.0054 0.0008 -0.4508 -0.0115 0.0042 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0066 0.0147 0.0000 0.0000 0.0000 0.0000 0.0037 0.0044 -0.0232 -0.0017 11. (1.64116) BD ( 2) C 4 - C 5 ( 46.01%) 0.6783* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0099 0.0179 0.0031 -0.0000 -0.0000 0.0174 0.0058 0.0006 0.0027 -0.0000 0.0000 0.0000 0.0000 ( 53.99%) 0.7348* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9998 0.0024 0.0122 0.0042 0.0000 -0.0000 -0.0064 -0.0047 0.0029 -0.0093 -0.0000 -0.0000 -0.0000 -0.0000 12. (1.97820) BD ( 1) C 4 - H 12 ( 61.31%) 0.7830* C 4 s( 28.77%)p 2.47( 71.19%)d 0.00( 0.04%) 0.0004 -0.5360 -0.0203 -0.0005 0.0009 0.7727 0.0096 0.0024 -0.0021 -0.3387 -0.0053 0.0017 0.0036 0.0000 0.0000 0.0000 0.0000 0.0117 0.0078 0.0000 0.0000 0.0000 0.0000 -0.0091 -0.0070 0.0101 0.0031 ( 38.69%) 0.6220* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0008 -0.0007 -0.0189 0.0092 0.0000 13. (1.97256) BD ( 1) C 5 - C 6 ( 51.34%) 0.7165* C 5 s( 34.99%)p 1.86( 64.93%)d 0.00( 0.08%) -0.0001 0.5915 -0.0051 -0.0006 0.0001 0.7437 -0.0171 -0.0062 -0.0003 -0.3093 -0.0129 0.0036 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0049 -0.0113 0.0000 0.0000 0.0000 0.0000 0.0043 0.0106 -0.0235 -0.0016 ( 48.66%) 0.6975* C 6 s( 34.88%)p 1.86( 65.00%)d 0.00( 0.12%) 0.0001 0.5906 -0.0079 -0.0016 0.0011 -0.7279 -0.0030 0.0128 -0.0029 0.3452 -0.0266 -0.0046 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0089 -0.0090 0.0000 0.0000 0.0000 0.0000 0.0143 0.0076 -0.0274 0.0036 14. (1.97453) BD ( 1) C 5 - C 8 ( 51.53%) 0.7178* C 5 s( 29.25%)p 2.42( 70.67%)d 0.00( 0.07%) -0.0001 0.5408 0.0069 0.0020 0.0001 -0.0821 -0.0003 -0.0007 -0.0002 0.8365 0.0168 -0.0036 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0048 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.0132 -0.0117 -0.0041 ( 48.47%) 0.6962* C 8 s( 39.21%)p 1.55( 60.73%)d 0.00( 0.05%) 0.0002 0.6257 0.0255 0.0043 0.0015 0.0753 0.0009 -0.0028 0.0009 -0.7753 -0.0179 0.0165 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0187 0.0071 0.0011 0.0119 15. (1.97784) BD ( 1) C 6 - H 7 ( 61.59%) 0.7848* C 6 s( 28.91%)p 2.46( 71.05%)d 0.00( 0.05%) -0.0004 0.5373 0.0201 0.0009 -0.0011 0.6750 0.0091 0.0029 -0.0011 0.5047 0.0070 -0.0013 -0.0036 0.0000 0.0000 0.0000 0.0000 0.0150 0.0100 0.0000 0.0000 0.0000 0.0000 0.0036 0.0026 -0.0100 -0.0031 ( 38.41%) 0.6198* H 7 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0007 -0.0160 -0.0137 0.0000 16. (1.99514) BD ( 1) C 8 - O 9 ( 31.75%) 0.5635* C 8 s( 26.79%)p 2.73( 73.10%)d 0.00( 0.11%) -0.0001 0.5175 -0.0085 -0.0034 -0.0015 -0.7831 0.0287 0.0143 0.0102 0.3411 -0.0179 -0.0026 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0057 0.0000 0.0000 0.0000 0.0000 0.0234 -0.0072 -0.0143 0.0031 ( 68.25%) 0.8261* O 9 s( 33.25%)p 2.00( 66.44%)d 0.01( 0.31%) 0.0000 0.5766 -0.0081 -0.0016 -0.0001 0.7665 -0.0106 -0.0082 -0.0021 -0.2769 -0.0001 -0.0028 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0434 0.0025 -0.0310 -0.0008 17. (1.99525) BD ( 1) C 8 - O 11 ( 35.03%) 0.5918* C 8 s( 33.86%)p 1.95( 66.04%)d 0.00( 0.10%) 0.0000 0.5812 -0.0286 -0.0043 -0.0017 0.6142 -0.0352 -0.0069 -0.0025 0.5286 -0.0491 -0.0035 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0255 -0.0090 0.0000 0.0000 0.0000 0.0000 0.0034 -0.0030 -0.0143 0.0039 ( 64.97%) 0.8061* O 11 s( 40.96%)p 1.43( 58.53%)d 0.01( 0.51%) 0.0000 0.6398 -0.0146 -0.0060 -0.0001 -0.5879 0.0170 0.0010 0.0015 -0.4891 0.0083 -0.0025 0.0014 0.0000 0.0000 0.0000 0.0000 0.0602 0.0045 0.0000 0.0000 0.0000 0.0000 0.0155 0.0004 -0.0352 -0.0023 18. (1.98443) BD ( 2) C 8 - O 11 ( 29.61%) 0.5441* C 8 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 0.0300 0.0220 0.0154 0.0000 0.0000 0.0312 0.0017 0.0265 0.0044 0.0000 0.0000 0.0000 0.0000 ( 70.39%) 0.8390* O 11 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0087 0.0028 -0.0021 0.0000 0.0000 -0.0491 -0.0004 -0.0395 -0.0003 0.0000 0.0000 0.0000 0.0000 19. (1.98721) BD ( 1) O 9 - H 10 ( 74.99%) 0.8659* O 9 s( 21.44%)p 3.65( 78.21%)d 0.02( 0.34%) -0.0001 0.4630 0.0072 -0.0039 -0.0001 -0.0273 0.0212 -0.0062 -0.0010 0.8836 -0.0142 0.0029 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0313 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0383 -0.0045 -0.0308 0.0002 ( 25.01%) 0.5001* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0062 0.0001 -0.0082 -0.0188 0.0000 20. (1.99915) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 21. (1.99915) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0004 -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. (1.99915) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 23. (1.99908) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 0.0001 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 24. (1.99889) CR ( 1) C 5 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 25. (1.99908) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 26. (1.99930) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 27. (1.99975) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 28. (1.99974) CR ( 1) O 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0003 -0.0000 -0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 29. (1.97899) LP ( 1) O 9 s( 45.23%)p 1.21( 54.64%)d 0.00( 0.13%) -0.0001 0.6725 0.0024 0.0030 0.0001 -0.6391 -0.0013 -0.0010 -0.0030 -0.3715 -0.0009 0.0018 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.0288 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0184 0.0010 0.0116 0.0004 30. (1.83283) LP ( 2) O 9 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0153 0.0024 0.0007 0.0000 0.0000 0.0442 -0.0019 0.0169 -0.0002 0.0000 0.0000 0.0000 0.0000 31. (1.98000) LP ( 1) O 11 s( 59.01%)p 0.69( 40.90%)d 0.00( 0.10%) -0.0005 0.7681 0.0082 0.0034 0.0000 0.4838 -0.0064 -0.0011 0.0035 0.4181 -0.0003 0.0023 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0256 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0060 0.0001 0.0165 0.0006 32. (1.85274) LP ( 2) O 11 s( 0.03%)p99.99( 99.65%)d10.22( 0.32%) 0.0001 -0.0092 0.0151 -0.0016 -0.0000 -0.6442 -0.0146 0.0023 0.0007 0.7623 0.0101 -0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0090 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0560 -0.0028 -0.0017 0.0004 33. (0.00636) RY*( 1) C 1 s( 0.26%)p99.99( 88.82%)d42.03( 10.92%) 0.0000 -0.0207 0.0462 0.0020 0.0054 0.0289 -0.8583 0.0604 -0.0294 -0.0129 0.3798 -0.0344 0.0241 -0.0000 -0.0000 -0.0000 -0.0000 -0.0650 0.2198 -0.0000 -0.0000 -0.0000 -0.0000 0.0786 -0.2167 0.0553 -0.0216 34. (0.00216) RY*( 2) C 1 s( 0.06%)p99.99( 99.77%)d 3.06( 0.17%) 0.0000 0.0004 0.0110 0.0133 0.0162 -0.0192 -0.3913 0.0426 0.0897 -0.0436 -0.8790 0.1132 0.2168 -0.0000 -0.0000 -0.0000 -0.0000 0.0308 -0.0227 -0.0000 -0.0000 -0.0000 -0.0000 0.0115 -0.0108 -0.0024 -0.0002 35. (0.00083) RY*( 3) C 1 s( 0.00%)p 1.00( 79.20%)d 0.26( 20.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0146 0.8568 0.2103 0.1158 0.0000 0.0000 0.4084 -0.1309 -0.1067 0.1123 0.0000 0.0000 0.0000 0.0000 36. (0.00073) RY*( 4) C 1 s( 42.44%)p 0.45( 18.91%)d 0.91( 38.64%) -0.0000 0.0059 0.6494 -0.0487 0.0161 -0.0125 -0.0809 -0.1784 0.1991 0.0012 0.0646 -0.3101 0.1030 -0.0000 -0.0000 -0.0000 -0.0000 0.4002 -0.4361 -0.0000 -0.0000 -0.0000 -0.0000 -0.1596 -0.0427 0.0682 -0.0647 37. (0.00057) RY*( 5) C 1 s( 12.06%)p 3.07( 37.02%)d 4.22( 50.91%) -0.0000 0.0063 0.3455 -0.0262 -0.0229 -0.0038 -0.0941 0.1899 -0.0095 0.0062 0.0326 0.4957 -0.2801 0.0000 0.0000 0.0000 0.0000 0.0505 0.2073 0.0000 0.0000 0.0000 0.0000 -0.3932 0.5365 0.1184 -0.0849 38. (0.00033) RY*( 6) C 1 s( 0.00%)p 1.00( 0.62%)d99.99( 99.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0085 -0.0483 0.0515 0.0337 0.0000 0.0000 0.2109 0.3041 0.7527 0.5389 0.0000 0.0000 0.0000 0.0000 39. (0.00016) RY*( 7) C 1 s( 49.05%)p 0.36( 17.81%)d 0.68( 33.14%) -0.0000 -0.0048 0.4405 0.5422 -0.0492 -0.0108 0.1711 0.1852 0.2293 0.0021 -0.1041 -0.1018 -0.2017 0.0000 0.0000 0.0000 0.0000 -0.1660 0.4010 0.0000 0.0000 0.0000 0.0000 0.1145 -0.3036 -0.1914 0.0336 40. (0.00011) RY*( 8) C 1 s( 22.94%)p 0.20( 4.70%)d 3.15( 72.35%) 0.0000 -0.0200 -0.3003 0.3710 0.0351 0.0297 -0.0773 0.1160 -0.1026 -0.0094 0.0672 -0.0292 0.1036 0.0000 0.0000 0.0000 0.0000 0.5205 0.0195 0.0000 0.0000 0.0000 0.0000 -0.4254 -0.0001 -0.4981 0.1523 41. (0.00007) RY*( 9) C 1 s( 31.60%)p 0.58( 18.20%)d 1.59( 50.21%) 42. (0.00004) RY*(10) C 1 s( 0.65%)p89.65( 57.98%)d63.97( 41.37%) 43. (0.00003) RY*(11) C 1 s( 0.00%)p 1.00( 24.29%)d 3.12( 75.71%) 44. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 89.94%)d 0.11( 10.06%) 45. (0.00000) RY*(13) C 1 s( 99.03%)p 0.00( 0.46%)d 0.01( 0.51%) 46. (0.00001) RY*(14) C 1 s( 16.25%)p 2.31( 37.59%)d 2.84( 46.16%) 47. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 15.09%)d 5.63( 84.91%) 48. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 1.89%)d51.99( 98.11%) 49. (0.00001) RY*(17) C 1 s( 3.47%)p17.42( 60.43%)d10.40( 36.10%) 50. (0.00001) RY*(18) C 1 s( 9.57%)p 8.47( 81.03%)d 0.98( 9.40%) 51. (0.00001) RY*(19) C 1 s( 5.29%)p 6.42( 33.96%)d11.49( 60.75%) 52. (0.00001) RY*(20) C 1 s( 6.22%)p 5.95( 37.02%)d 9.12( 56.75%) 53. (0.00000) RY*(21) C 1 s( 0.00%)p 1.00( 89.01%)d 0.12( 10.99%) 54. (0.00000) RY*(22) C 1 s( 1.23%)p 5.22( 6.43%)d74.91( 92.33%) 55. (0.00657) RY*( 1) C 2 s( 1.37%)p65.91( 90.43%)d 5.97( 8.20%) 0.0000 -0.0208 0.1124 -0.0214 0.0139 0.0033 -0.1053 0.0076 -0.0028 -0.0314 0.9411 -0.0716 0.0377 0.0000 0.0000 0.0000 0.0000 -0.0122 0.0616 0.0000 0.0000 0.0000 0.0000 -0.0551 0.2694 0.0449 -0.0202 56. (0.00219) RY*( 2) C 2 s( 0.00%)p 1.00( 99.22%)d 0.01( 0.78%) 0.0000 0.0001 0.0008 0.0029 0.0000 0.0476 0.9554 -0.0649 -0.2463 0.0054 0.1067 -0.0079 -0.0270 0.0000 0.0000 0.0000 0.0000 0.0651 -0.0555 0.0000 0.0000 0.0000 0.0000 -0.0157 0.0134 0.0031 -0.0024 57. (0.00099) RY*( 3) C 2 s( 44.59%)p 0.04( 1.90%)d 1.20( 53.51%) -0.0000 0.0067 0.6641 -0.0618 0.0301 -0.0013 -0.0080 -0.0043 0.0104 0.0106 0.0781 0.0722 -0.0861 0.0000 0.0000 0.0000 0.0000 0.1346 -0.0905 0.0000 0.0000 0.0000 0.0000 0.5900 -0.3919 0.0466 -0.0705 58. (0.00077) RY*( 4) C 2 s( 0.00%)p 1.00( 76.84%)d 0.30( 23.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 0.8515 0.1748 0.1127 0.0000 0.0000 0.1140 0.0299 -0.4320 0.1764 0.0000 0.0000 0.0000 0.0000 59. (0.00070) RY*( 5) C 2 s( 0.01%)p 1.00( 48.64%)d 1.06( 51.35%) -0.0000 0.0002 0.0085 0.0022 0.0007 -0.0021 0.0732 -0.6543 0.2165 0.0001 0.0056 -0.0741 0.0248 -0.0000 -0.0000 -0.0000 -0.0000 -0.3529 0.6037 -0.0000 -0.0000 -0.0000 -0.0000 0.0772 -0.1360 0.0037 -0.0025 60. (0.00038) RY*( 6) C 2 s( 0.00%)p 1.00( 0.42%)d99.99( 99.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 -0.0633 -0.0041 -0.0100 0.0000 0.0000 0.7363 0.6584 0.1320 0.0525 0.0000 0.0000 0.0000 0.0000 61. (0.00016) RY*( 7) C 2 s( 53.34%)p 0.32( 16.88%)d 0.56( 29.79%) 0.0000 -0.0070 0.4515 0.5733 -0.0269 -0.0012 0.0188 0.0287 0.0373 0.0082 -0.1758 -0.2388 -0.2797 0.0000 0.0000 0.0000 0.0000 -0.0074 0.1030 0.0000 0.0000 0.0000 0.0000 -0.0864 0.4603 -0.2563 0.0466 62. (0.00012) RY*( 8) C 2 s( 40.74%)p 0.08( 3.45%)d 1.37( 55.81%) -0.0000 0.0180 0.4866 -0.3993 -0.1043 -0.0043 0.0061 -0.0079 -0.0033 0.0328 -0.1224 0.0057 -0.1353 -0.0000 -0.0000 -0.0000 -0.0000 -0.1248 -0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.5929 0.0216 0.4231 -0.1074 63. (0.00005) RY*( 9) C 2 s( 0.06%)p99.99( 73.27%)d99.99( 26.68%) 64. (0.00004) RY*(10) C 2 s( 14.64%)p 2.95( 43.26%)d 2.87( 42.09%) 65. (0.00001) RY*(11) C 2 s( 0.32%)p99.99( 46.98%)d99.99( 52.70%) 66. (0.00001) RY*(12) C 2 s( 0.71%)p44.38( 31.72%)d94.53( 67.56%) 67. (0.00000) RY*(13) C 2 s( 0.00%)p 1.00( 99.27%)d 0.01( 0.73%) 68. (0.00000) RY*(14) C 2 s( 95.88%)p 0.02( 1.49%)d 0.03( 2.63%) 69. (0.00000) RY*(15) C 2 s( 4.53%)p10.79( 48.93%)d10.26( 46.54%) 70. (0.00000) RY*(16) C 2 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 71. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 21.10%)d 3.74( 78.90%) 72. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 2.48%)d39.37( 97.52%) 73. (0.00001) RY*(19) C 2 s( 8.37%)p10.38( 86.91%)d 0.56( 4.71%) 74. (0.00000) RY*(20) C 2 s( 34.81%)p 0.15( 5.07%)d 1.73( 60.12%) 75. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 76. (0.00000) RY*(22) C 2 s( 0.75%)p 2.63( 1.98%)d99.99( 97.27%) 77. (0.00647) RY*( 1) C 3 s( 0.31%)p99.99( 89.00%)d34.82( 10.69%) 0.0000 -0.0209 0.0509 0.0033 0.0060 -0.0248 0.7611 -0.0467 0.0215 -0.0197 0.5518 -0.0414 0.0312 0.0000 0.0000 0.0000 0.0000 0.0962 -0.2871 0.0000 0.0000 0.0000 0.0000 0.0450 -0.1002 0.0524 -0.0195 78. (0.00215) RY*( 2) C 3 s( 0.08%)p99.99( 99.80%)d 1.59( 0.12%) 0.0000 0.0007 -0.0063 0.0227 0.0152 0.0282 0.5667 -0.0680 -0.1377 -0.0385 -0.7775 0.1121 0.1843 -0.0000 -0.0000 -0.0000 -0.0000 -0.0169 0.0139 -0.0000 -0.0000 -0.0000 -0.0000 0.0202 -0.0169 -0.0084 0.0022 79. (0.00088) RY*( 3) C 3 s( 0.00%)p 1.00( 79.16%)d 0.26( 20.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0109 0.8579 0.2060 0.1143 0.0000 0.0000 -0.3877 0.0894 -0.1701 0.1455 0.0000 0.0000 0.0000 0.0000 80. (0.00075) RY*( 4) C 3 s( 48.95%)p 0.28( 13.66%)d 0.76( 37.38%) -0.0000 0.0065 0.6954 -0.0757 0.0161 0.0126 0.0774 0.1847 -0.2080 0.0047 0.0679 -0.2155 0.0450 0.0000 0.0000 0.0000 0.0000 -0.4523 0.3672 0.0000 0.0000 0.0000 0.0000 -0.0051 -0.1547 0.0778 -0.0665 81. (0.00058) RY*( 5) C 3 s( 7.62%)p 5.41( 41.27%)d 6.70( 51.11%) -0.0000 0.0057 0.2728 -0.0341 -0.0248 0.0011 0.0735 -0.3100 0.0882 0.0067 0.0471 0.4796 -0.2667 0.0000 0.0000 0.0000 0.0000 -0.1454 0.0053 0.0000 0.0000 0.0000 0.0000 -0.3336 0.6007 0.1118 -0.0730 82. (0.00033) RY*( 6) C 3 s( 0.00%)p 1.00( 1.45%)d67.92( 98.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 -0.1125 0.0411 0.0111 0.0000 0.0000 -0.3978 -0.4139 0.6222 0.5185 0.0000 0.0000 0.0000 0.0000 83. (0.00017) RY*( 7) C 3 s( 55.23%)p 0.28( 15.60%)d 0.53( 29.17%) -0.0000 -0.0027 0.4221 0.6087 -0.0593 0.0091 -0.1469 -0.1378 -0.1973 0.0067 -0.1208 -0.0806 -0.2352 0.0000 0.0000 0.0000 0.0000 0.1742 -0.4725 0.0000 0.0000 0.0000 0.0000 0.0677 -0.1011 -0.1523 0.0084 84. (0.00011) RY*( 8) C 3 s( 29.09%)p 0.12( 3.38%)d 2.32( 67.53%) 0.0000 -0.0167 -0.3249 0.4281 0.0433 -0.0268 0.0717 -0.0648 0.0869 -0.0150 0.0963 0.0167 0.0801 -0.0000 -0.0000 -0.0000 -0.0000 -0.6755 0.0221 -0.0000 -0.0000 -0.0000 -0.0000 -0.1458 -0.0173 -0.4287 0.1144 85. (0.00007) RY*( 9) C 3 s( 23.09%)p 1.12( 25.96%)d 2.21( 50.95%) 86. (0.00004) RY*(10) C 3 s( 0.74%)p93.50( 69.24%)d40.53( 30.02%) 87. (0.00003) RY*(11) C 3 s( 0.00%)p 1.00( 28.90%)d 2.46( 71.10%) 88. (0.00001) RY*(12) C 3 s( 11.24%)p 5.53( 62.15%)d 2.37( 26.61%) 89. (0.00001) RY*(13) C 3 s( 3.54%)p16.25( 57.46%)d11.03( 39.01%) 90. (0.00001) RY*(14) C 3 s( 7.31%)p 5.93( 43.38%)d 6.74( 49.31%) 91. (0.00002) RY*(15) C 3 s( 18.38%)p 0.45( 8.33%)d 3.99( 73.29%) 92. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 4.04%)d23.77( 95.96%) 93. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 97.46%)d 0.03( 2.54%) 94. (0.00001) RY*(18) C 3 s( 4.58%)p 9.92( 45.39%)d10.94( 50.04%) 95. (0.00000) RY*(19) C 3 s( 87.97%)p 0.09( 8.17%)d 0.04( 3.86%) 96. (0.00000) RY*(20) C 3 s( 0.00%)p 1.00( 78.00%)d 0.28( 22.00%) 97. (0.00000) RY*(21) C 3 s( 0.00%)p 1.00( 11.03%)d 8.07( 88.97%) 98. (0.00000) RY*(22) C 3 s( 2.00%)p 8.68( 17.36%)d40.32( 80.64%) 99. (0.00666) RY*( 1) C 4 s( 0.88%)p99.99( 91.48%)d 8.73( 7.64%) 0.0000 -0.0200 0.0855 0.0264 0.0188 -0.0225 0.8319 -0.0681 0.0206 0.0116 -0.4658 0.0094 -0.0051 -0.0000 -0.0000 -0.0000 -0.0000 -0.0391 0.1961 -0.0000 -0.0000 -0.0000 -0.0000 0.0528 -0.1802 0.0325 -0.0111 100. (0.00241) RY*( 2) C 4 s( 0.73%)p99.99( 96.78%)d 3.39( 2.49%) 0.0000 0.0105 0.0779 0.0340 -0.0034 -0.0075 -0.4408 0.0997 0.0281 -0.0355 -0.8561 0.0988 0.1371 -0.0000 -0.0000 -0.0000 -0.0000 0.0588 -0.1182 -0.0000 -0.0000 -0.0000 -0.0000 -0.0666 0.0127 -0.0499 0.0192 101. (0.00105) RY*( 3) C 4 s( 0.00%)p 1.00( 83.19%)d 0.20( 16.81%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0072 0.8723 0.2469 0.0995 0.0000 0.0000 -0.3486 0.0514 0.1198 -0.1722 0.0000 -0.0000 -0.0000 -0.0000 102. (0.00088) RY*( 4) C 4 s( 45.19%)p 0.12( 5.47%)d 1.09( 49.35%) -0.0000 0.0043 0.6704 -0.0365 0.0331 0.0109 0.1488 0.0644 -0.1412 -0.0039 0.0879 0.0040 -0.0234 -0.0000 -0.0000 -0.0000 -0.0000 0.5122 -0.3471 -0.0000 -0.0000 -0.0000 -0.0000 -0.2824 0.1689 0.0210 -0.0439 103. (0.00068) RY*( 5) C 4 s( 7.96%)p 7.71( 61.37%)d 3.85( 30.67%) 0.0000 -0.0011 0.2816 -0.0168 -0.0068 0.0021 -0.0502 0.0024 0.1255 -0.0151 -0.0143 -0.6972 0.3301 -0.0000 -0.0000 -0.0000 -0.0000 -0.2266 0.3681 -0.0000 -0.0000 -0.0000 -0.0000 -0.1701 0.2823 -0.0909 0.0540 104. (0.00041) RY*( 6) C 4 s( 0.00%)p 1.00( 1.16%)d85.47( 98.84%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0084 0.0504 0.0294 0.0900 0.0000 0.0000 0.1939 0.3011 0.7388 0.5607 0.0000 -0.0000 -0.0000 -0.0000 105. (0.00035) RY*( 7) C 4 s( 6.53%)p 3.95( 25.76%)d10.38( 67.72%) -0.0000 0.0129 -0.1431 0.2088 0.0321 0.0028 0.0513 -0.2268 0.1587 0.0125 0.0189 0.3365 0.2541 -0.0000 -0.0000 -0.0000 -0.0000 -0.1136 0.0817 -0.0000 -0.0000 -0.0000 -0.0000 -0.5041 0.3327 0.4458 -0.3066 106. (0.00017) RY*( 8) C 4 s( 26.97%)p 1.77( 47.85%)d 0.93( 25.18%) 0.0000 -0.0007 0.3627 0.3659 -0.0655 0.0045 -0.2001 -0.5738 -0.2704 -0.0145 0.0407 0.1516 0.1062 -0.0000 -0.0000 -0.0000 -0.0000 0.0551 0.3273 -0.0000 -0.0000 -0.0000 -0.0000 0.3133 -0.1827 -0.0218 -0.0980 107. (0.00014) RY*( 9) C 4 s( 8.01%)p 2.01( 16.12%)d 9.48( 75.87%) -0.0000 0.0301 0.2660 -0.0746 0.0533 0.0239 -0.0622 0.3217 -0.1638 -0.0141 -0.0327 -0.0976 -0.1251 -0.0000 -0.0000 -0.0000 -0.0000 -0.3091 -0.0601 -0.0000 -0.0000 -0.0000 -0.0000 0.3851 0.0196 0.6660 -0.2595 108. (0.00011) RY*(10) C 4 s( 0.00%)p 1.00( 25.22%)d 2.97( 74.78%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0106 0.4012 -0.2306 0.1946 0.0000 0.0000 0.7117 -0.4475 -0.1499 0.1364 0.0000 -0.0000 -0.0000 -0.0000 109. (0.00011) RY*(11) C 4 s( 34.67%)p 1.29( 44.63%)d 0.60( 20.70%) 0.0000 0.0042 -0.3584 0.4654 -0.0403 -0.0138 0.0083 -0.0058 -0.2730 -0.0086 -0.1280 -0.4282 -0.4143 -0.0000 -0.0000 -0.0000 -0.0000 0.3540 0.0372 -0.0000 -0.0000 -0.0000 -0.0000 -0.0357 0.2066 0.1095 -0.1562 110. (0.00005) RY*(12) C 4 s( 22.49%)p 1.73( 38.87%)d 1.72( 38.64%) 111. (0.00004) RY*(13) C 4 s( 20.89%)p 0.41( 8.66%)d 3.37( 70.45%) 112. (0.00002) RY*(14) C 4 s( 0.00%)p 1.00( 65.54%)d 0.53( 34.46%) 113. (0.00000) RY*(15) C 4 s( 90.70%)p 0.06( 5.86%)d 0.04( 3.44%) 114. (0.00001) RY*(16) C 4 s( 15.51%)p 2.11( 32.67%)d 3.34( 51.82%) 115. (0.00000) RY*(17) C 4 s( 0.00%)p 1.00( 95.33%)d 0.05( 4.67%) 116. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 26.13%)d 2.83( 73.87%) 117. (0.00001) RY*(19) C 4 s( 8.65%)p10.16( 87.86%)d 0.40( 3.49%) 118. (0.00000) RY*(20) C 4 s( 0.00%)p 1.00( 3.48%)d27.70( 96.52%) 119. (0.00001) RY*(21) C 4 s( 7.29%)p 4.85( 35.40%)d 7.86( 57.30%) 120. (0.00000) RY*(22) C 4 s( 3.67%)p 0.37( 1.35%)d25.87( 94.98%) 121. (0.00716) RY*( 1) C 5 s( 0.55%)p99.99( 93.79%)d10.36( 5.67%) 0.0000 -0.0033 0.0723 0.0093 0.0118 0.0060 0.3687 0.0052 -0.0047 0.0231 -0.8937 0.0385 -0.0351 0.0000 0.0000 0.0000 0.0000 0.0606 0.0099 -0.0000 -0.0000 0.0000 -0.0000 -0.0697 0.2017 0.0792 -0.0328 122. (0.00572) RY*( 2) C 5 s( 1.03%)p90.67( 93.68%)d 5.12( 5.29%) -0.0000 0.0004 0.1003 -0.0159 -0.0050 -0.0230 -0.8984 -0.0187 0.0689 0.0036 -0.3508 0.0101 -0.0302 0.0000 0.0000 0.0000 0.0000 -0.1634 0.1372 -0.0000 -0.0000 0.0000 -0.0000 -0.0328 0.0561 0.0549 -0.0102 123. (0.00105) RY*( 3) C 5 s( 32.69%)p 0.20( 6.43%)d 1.86( 60.88%) -0.0000 -0.0003 0.5626 -0.1015 -0.0066 -0.0008 0.1062 -0.0887 -0.0568 -0.0181 0.1872 -0.0503 -0.0631 -0.0000 0.0000 0.0000 0.0000 -0.3826 0.0078 -0.0000 -0.0000 0.0000 -0.0000 -0.5830 0.3436 0.0454 0.0483 124. (0.00087) RY*( 4) C 5 s( 0.00%)p 1.00( 80.19%)d 0.25( 19.81%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0068 0.8822 0.0800 0.1309 -0.0000 0.0000 -0.1258 0.0871 0.3738 -0.1871 0.0000 0.0000 0.0000 0.0000 125. (0.00076) RY*( 5) C 5 s( 35.25%)p 0.15( 5.21%)d 1.69( 59.54%) 0.0000 0.0166 0.5876 0.0830 0.0080 0.0010 0.0822 -0.0416 -0.1298 -0.0024 -0.0044 -0.1580 0.0426 0.0000 0.0000 0.0000 0.0000 -0.2085 0.0378 -0.0000 -0.0000 0.0000 -0.0000 0.6158 -0.2229 0.3278 -0.1191 126. (0.00067) RY*( 6) C 5 s( 10.09%)p 2.82( 28.43%)d 6.09( 61.48%) -0.0000 0.0052 0.3118 0.0603 0.0089 -0.0092 -0.1199 -0.3513 0.3428 -0.0050 0.0307 -0.1285 0.1068 0.0000 0.0000 0.0000 0.0000 0.6204 -0.4594 -0.0000 -0.0000 0.0000 -0.0000 -0.0687 0.0740 0.0830 -0.0415 127. (0.00051) RY*( 7) C 5 s( 0.00%)p 1.00( 0.63%)d99.99( 99.37%) 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0075 -0.0029 0.0670 0.0416 -0.0000 0.0000 0.7801 0.5773 0.1775 0.1427 -0.0000 -0.0000 -0.0000 -0.0000 128. (0.00040) RY*( 8) C 5 s( 9.81%)p 6.30( 61.80%)d 2.90( 28.40%) 0.0000 -0.0018 0.3043 -0.0706 -0.0222 0.0130 -0.0448 0.7460 -0.0517 -0.0005 0.0251 -0.1994 0.1273 0.0000 0.0000 0.0000 0.0000 0.4356 0.2617 -0.0000 -0.0000 0.0000 -0.0000 -0.0803 0.0147 -0.1339 0.0334 129. (0.00023) RY*( 9) C 5 s( 0.00%)p 1.00( 9.55%)d 9.47( 90.45%) 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0036 0.1195 -0.2646 -0.1060 0.0000 -0.0000 -0.2561 0.6392 -0.5783 -0.3096 -0.0000 -0.0000 -0.0000 -0.0000 130. (0.00016) RY*(10) C 5 s( 0.00%)p 1.00( 12.91%)d 6.75( 87.09%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0010 -0.1982 0.2989 -0.0202 -0.0000 0.0000 -0.5464 0.4811 0.3492 0.4679 0.0000 0.0000 0.0000 0.0000 131. (0.00015) RY*(11) C 5 s( 8.98%)p 3.14( 28.23%)d 6.99( 62.80%) -0.0000 -0.0174 0.1105 0.2569 -0.1062 -0.0039 -0.0042 -0.1712 -0.0578 0.0167 0.0112 0.1140 0.4860 0.0000 0.0000 0.0000 0.0000 -0.0593 0.1119 -0.0000 -0.0000 0.0000 -0.0000 0.2855 0.4267 -0.5876 0.0559 132. (0.00011) RY*(12) C 5 s( 38.33%)p 0.50( 19.30%)d 1.11( 42.37%) -0.0000 0.0013 -0.0206 0.6186 -0.0127 0.0042 0.0122 -0.0293 -0.0723 -0.0160 -0.0753 -0.1025 0.4127 0.0000 0.0000 0.0000 0.0000 -0.0718 0.0696 -0.0000 -0.0000 0.0000 -0.0000 -0.4064 -0.4633 0.0745 -0.1686 133. (0.00008) RY*(13) C 5 s( 21.09%)p 0.53( 11.24%)d 3.21( 67.68%) 134. (0.00006) RY*(14) C 5 s( 9.79%)p 8.56( 83.82%)d 0.65( 6.38%) 135. (0.00004) RY*(15) C 5 s( 21.59%)p 2.74( 59.11%)d 0.89( 19.30%) 136. (0.00003) RY*(16) C 5 s( 1.95%)p12.92( 25.22%)d37.31( 72.83%) 137. (0.00002) RY*(17) C 5 s( 2.81%)p29.14( 81.91%)d 5.43( 15.28%) 138. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 20.80%)d 3.81( 79.20%) 139. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 98.29%)d 0.02( 1.71%) 140. (0.00000) RY*(20) C 5 s( 97.77%)p 0.01( 0.99%)d 0.01( 1.24%) 141. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 77.65%)d 0.29( 22.35%) 142. (0.00000) RY*(22) C 5 s( 8.39%)p 0.12( 0.98%)d10.80( 90.63%) 143. (0.00692) RY*( 1) C 6 s( 1.25%)p72.65( 90.63%)d 6.51( 8.12%) 0.0000 -0.0199 0.1078 0.0122 0.0179 0.0196 -0.6846 0.0476 -0.0163 0.0153 -0.6590 0.0041 -0.0140 -0.0000 -0.0000 -0.0000 -0.0000 0.0642 -0.2534 -0.0000 -0.0000 -0.0000 -0.0000 0.0616 -0.0935 0.0178 0.0000 144. (0.00250) RY*( 2) C 6 s( 0.76%)p99.99( 95.23%)d 5.27( 4.01%) -0.0000 0.0098 0.0851 0.0156 -0.0052 0.0143 0.6385 -0.1565 -0.0464 -0.0332 -0.7081 0.0690 0.1030 -0.0000 -0.0000 -0.0000 -0.0000 -0.1085 0.1155 -0.0000 -0.0000 -0.0000 -0.0000 0.0115 -0.0712 -0.0890 0.0429 145. (0.00099) RY*( 3) C 6 s( 0.00%)p 1.00( 78.72%)d 0.27( 21.28%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0097 0.8391 0.2722 0.0944 0.0000 0.0000 0.3328 -0.0441 0.2526 -0.1904 0.0000 0.0000 0.0000 0.0000 146. (0.00092) RY*( 4) C 6 s( 51.69%)p 0.12( 6.30%)d 0.81( 42.01%) -0.0000 0.0058 0.7137 -0.0814 0.0300 -0.0101 -0.1437 -0.0806 0.1571 -0.0102 0.0937 -0.0221 -0.0413 0.0000 0.0000 0.0000 0.0000 -0.5290 0.3445 0.0000 0.0000 0.0000 0.0000 0.1166 -0.0730 0.0326 -0.0409 147. (0.00064) RY*( 5) C 6 s( 6.17%)p 6.55( 40.38%)d 8.67( 53.46%) -0.0000 0.0018 0.2274 0.0992 -0.0096 0.0006 0.0047 0.2055 -0.2044 -0.0066 -0.0496 -0.3993 0.3973 -0.0000 -0.0000 -0.0000 -0.0000 -0.0599 -0.0874 -0.0000 -0.0000 -0.0000 -0.0000 -0.4994 0.5216 0.0220 -0.0374 148. (0.00039) RY*( 6) C 6 s( 0.00%)p 1.00( 0.62%)d99.99( 99.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 -0.0236 0.0270 0.0691 0.0000 0.0000 -0.2864 -0.4555 0.6859 0.4836 0.0000 0.0000 0.0000 0.0000 149. (0.00031) RY*( 7) C 6 s( 16.29%)p 1.50( 24.38%)d 3.64( 59.33%) -0.0000 0.0059 0.4023 -0.0322 0.0002 -0.0037 0.2259 0.1240 0.0328 -0.0316 0.0699 -0.4127 0.0026 0.0000 0.0000 0.0000 0.0000 0.3891 -0.3727 0.0000 0.0000 0.0000 0.0000 0.5498 -0.0116 0.0245 -0.0022 150. (0.00017) RY*( 8) C 6 s( 12.35%)p 5.75( 70.95%)d 1.35( 16.70%) -0.0000 0.0063 0.3281 0.1035 0.0713 -0.0149 0.0630 0.2134 -0.1996 0.0012 0.1074 0.6819 0.3788 0.0000 0.0000 0.0000 0.0000 0.2214 -0.1436 0.0000 0.0000 0.0000 0.0000 -0.0674 -0.1628 0.2164 -0.1397 151. (0.00014) RY*( 9) C 6 s( 13.82%)p 2.76( 38.14%)d 3.48( 48.03%) -0.0000 -0.0253 -0.0387 0.3518 -0.1109 0.0168 0.0502 0.5662 0.2116 0.0031 0.0253 0.1124 0.0048 -0.0000 -0.0000 -0.0000 -0.0000 -0.2916 -0.1831 -0.0000 -0.0000 -0.0000 -0.0000 0.0769 -0.0633 -0.5737 0.1507 152. (0.00009) RY*(10) C 6 s( 41.24%)p 0.59( 24.53%)d 0.83( 34.23%) 153. (0.00009) RY*(11) C 6 s( 0.00%)p 1.00( 48.58%)d 1.06( 51.42%) 154. (0.00006) RY*(12) C 6 s( 23.87%)p 1.97( 47.09%)d 1.22( 29.04%) 155. (0.00003) RY*(13) C 6 s( 0.00%)p 1.00( 37.79%)d 1.65( 62.21%) 156. (0.00004) RY*(14) C 6 s( 14.69%)p 1.06( 15.59%)d 4.75( 69.72%) 157. (0.00000) RY*(15) C 6 s( 12.47%)p 2.58( 32.15%)d 4.44( 55.38%) 158. (0.00001) RY*(16) C 6 s( 6.09%)p11.75( 71.52%)d 3.68( 22.40%) 159. (0.00000) RY*(17) C 6 s( 0.00%)p 1.00( 90.69%)d 0.10( 9.31%) 160. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 38.49%)d 1.60( 61.51%) 161. (0.00000) RY*(19) C 6 s( 0.00%)p 1.00( 5.14%)d18.46( 94.86%) 162. (0.00001) RY*(20) C 6 s( 7.36%)p 5.03( 37.05%)d 7.55( 55.58%) 163. (0.00000) RY*(21) C 6 s( 91.05%)p 0.06( 5.54%)d 0.04( 3.41%) 164. (0.00000) RY*(22) C 6 s( 1.03%)p 0.63( 0.66%)d95.24( 98.31%) 165. (0.00074) RY*( 1) H 7 s( 97.88%)p 0.02( 2.12%) -0.0022 0.9893 -0.0027 0.0505 -0.1365 0.0000 166. (0.00019) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 167. (0.00017) RY*( 3) H 7 s( 86.33%)p 0.16( 13.67%) 0.0070 0.0169 0.9289 0.3008 0.2150 0.0000 168. (0.00007) RY*( 4) H 7 s( 3.45%)p28.00( 96.55%) 169. (0.00004) RY*( 5) H 7 s( 12.39%)p 7.07( 87.61%) 170. (0.01792) RY*( 1) C 8 s( 4.53%)p21.04( 95.41%)d 0.01( 0.06%) -0.0000 0.0278 0.2100 -0.0188 -0.0113 0.0478 0.8649 -0.0468 -0.0218 0.0236 0.4465 -0.0321 0.0124 0.0000 0.0000 0.0000 0.0000 -0.0090 0.0045 0.0000 0.0000 0.0000 0.0000 0.0211 0.0032 -0.0056 -0.0025 171. (0.00654) RY*( 2) C 8 s( 6.15%)p11.81( 72.67%)d 3.44( 21.18%) -0.0000 0.0348 0.2204 0.1024 -0.0354 -0.0158 -0.4121 -0.0834 0.0190 0.0327 0.7231 0.1347 -0.0847 0.0000 0.0000 0.0000 0.0000 0.0885 -0.0070 0.0000 0.0000 0.0000 0.0000 -0.4262 0.0801 0.0907 0.0874 172. (0.00233) RY*( 3) C 8 s( 32.26%)p 0.71( 22.86%)d 1.39( 44.88%) -0.0000 0.0101 0.5489 -0.1443 -0.0180 0.0133 -0.2601 0.1556 -0.0070 -0.0020 0.1968 -0.3114 0.0300 0.0000 0.0000 0.0000 0.0000 -0.0328 0.0437 0.0000 0.0000 0.0000 0.0000 0.6568 -0.0545 -0.1049 -0.0201 173. (0.00213) RY*( 4) C 8 s( 0.00%)p 1.00( 5.01%)d18.97( 94.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0348 -0.0430 -0.1576 0.1489 0.0000 0.0000 0.9141 0.1204 0.3078 0.0714 0.0000 0.0000 0.0000 0.0000 174. (0.00105) RY*( 5) C 8 s( 0.00%)p 1.00( 11.54%)d 7.66( 88.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0242 0.3247 -0.0349 0.0903 0.0000 0.0000 -0.2974 -0.0894 0.8208 0.3384 0.0000 0.0000 0.0000 0.0000 175. (0.00081) RY*( 6) C 8 s( 2.17%)p12.99( 28.18%)d32.11( 69.65%) 0.0000 -0.0097 0.1407 -0.0321 0.0278 -0.0284 0.0234 -0.3994 0.1797 -0.0077 -0.1418 -0.2449 0.0922 0.0000 0.0000 0.0000 0.0000 0.8268 -0.0749 0.0000 0.0000 0.0000 0.0000 -0.0583 -0.0154 -0.0416 -0.0448 176. (0.00076) RY*( 7) C 8 s( 43.90%)p 0.95( 41.66%)d 0.33( 14.44%) 0.0000 -0.0181 0.6574 -0.0729 0.0349 0.0006 0.0624 -0.1764 0.1905 0.0332 -0.4020 0.3553 -0.2374 0.0000 0.0000 0.0000 0.0000 -0.1702 0.0309 0.0000 0.0000 0.0000 0.0000 -0.1752 -0.0170 0.1579 0.2419 177. (0.00026) RY*( 8) C 8 s( 14.88%)p 2.16( 32.18%)d 3.56( 52.93%) 0.0000 -0.0046 0.2974 -0.2228 -0.1036 -0.0024 -0.0109 0.2174 -0.2624 0.0082 -0.1113 0.1442 0.4151 0.0000 0.0000 0.0000 0.0000 0.0055 -0.0579 0.0000 0.0000 0.0000 0.0000 -0.3589 -0.0921 -0.4064 -0.4727 178. (0.00013) RY*( 9) C 8 s( 12.56%)p 4.74( 59.47%)d 2.23( 27.97%) 0.0000 -0.0019 0.1453 0.1853 0.2648 -0.0104 0.0498 0.4645 -0.5873 0.0082 -0.1154 -0.0646 -0.1181 -0.0000 -0.0000 -0.0000 -0.0000 0.3005 -0.2233 -0.0000 -0.0000 -0.0000 -0.0000 -0.0703 0.1080 0.2803 0.2106 179. (0.00005) RY*(10) C 8 s( 35.81%)p 1.29( 46.10%)d 0.51( 18.09%) 180. (0.00004) RY*(11) C 8 s( 63.14%)p 0.07( 4.39%)d 0.51( 32.47%) 181. (0.00003) RY*(12) C 8 s( 0.00%)p 1.00( 86.92%)d 0.15( 13.08%) 182. (0.00001) RY*(13) C 8 s( 10.35%)p 0.57( 5.86%)d 8.09( 83.78%) 183. (0.00001) RY*(14) C 8 s( 0.85%)p97.73( 82.76%)d19.36( 16.39%) 184. (0.00001) RY*(15) C 8 s( 50.07%)p 0.27( 13.67%)d 0.72( 36.26%) 185. (0.00000) RY*(16) C 8 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 186. (0.00000) RY*(17) C 8 s( 0.00%)p 1.00( 96.71%)d 0.03( 3.29%) 187. (0.00000) RY*(18) C 8 s( 0.00%)p 1.00( 1.96%)d50.04( 98.04%) 188. (0.00000) RY*(19) C 8 s( 0.00%)p 1.00( 97.96%)d 0.02( 2.04%) 189. (0.00000) RY*(20) C 8 s( 0.83%)p 3.46( 2.87%)d99.99( 96.31%) 190. (0.00001) RY*(21) C 8 s( 5.79%)p13.86( 80.29%)d 2.40( 13.92%) 191. (0.00000) RY*(22) C 8 s( 16.84%)p 0.70( 11.76%)d 4.24( 71.41%) 192. (0.00195) RY*( 1) O 9 s( 8.67%)p10.05( 87.12%)d 0.49( 4.21%) -0.0000 0.0065 0.2944 0.0007 -0.0019 0.0070 0.0763 0.0001 0.1095 -0.0029 0.9083 0.1476 -0.0807 0.0000 0.0000 0.0000 0.0000 0.0946 -0.1266 0.0000 0.0000 0.0000 0.0000 -0.1221 -0.0336 -0.0182 -0.0283 193. (0.00084) RY*( 2) O 9 s( 0.00%)p 1.00( 93.00%)d 0.08( 7.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0063 0.9463 -0.1710 0.0720 0.0000 0.0000 -0.1288 -0.1460 -0.1440 0.1068 0.0000 0.0000 0.0000 0.0000 194. (0.00082) RY*( 3) O 9 s( 10.33%)p 4.08( 42.13%)d 4.60( 47.54%) 0.0000 0.0150 0.3188 0.0377 0.0011 -0.0098 -0.5962 0.1889 0.1106 -0.0069 -0.1225 0.0046 -0.0523 -0.0000 -0.0000 -0.0000 -0.0000 0.6398 -0.0910 -0.0000 -0.0000 -0.0000 -0.0000 0.1820 0.0782 0.1310 -0.0374 195. (0.00024) RY*( 4) O 9 s( 2.56%)p22.66( 58.06%)d15.37( 39.38%) -0.0000 0.0107 -0.1099 0.1155 0.0091 0.0219 0.6433 0.2443 0.0776 -0.0403 -0.1699 0.2458 -0.0982 0.0000 0.0000 0.0000 0.0000 0.5148 -0.0905 0.0000 0.0000 0.0000 0.0000 -0.2299 0.0148 0.2555 -0.0473 196. (0.00020) RY*( 5) O 9 s( 0.00%)p 1.00( 3.62%)d26.64( 96.38%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0272 0.1497 -0.1008 0.0536 0.0000 0.0000 0.2018 -0.1137 0.9382 -0.1729 0.0000 0.0000 0.0000 0.0000 197. (0.00012) RY*( 6) O 9 s( 32.72%)p 0.55( 17.92%)d 1.51( 49.36%) -0.0000 -0.0109 0.5623 -0.1045 0.0062 0.0291 0.0186 -0.2231 0.2317 -0.0343 -0.2592 -0.0715 -0.0331 -0.0000 -0.0000 -0.0000 -0.0000 -0.0635 0.1537 -0.0000 -0.0000 -0.0000 -0.0000 -0.6491 0.1515 -0.1462 0.0170 198. (0.00006) RY*( 7) O 9 s( 10.62%)p 6.00( 63.68%)d 2.42( 25.70%) 199. (0.00003) RY*( 8) O 9 s( 37.98%)p 0.72( 27.48%)d 0.91( 34.53%) 200. (0.00002) RY*( 9) O 9 s( 0.00%)p 1.00( 80.07%)d 0.25( 19.93%) 201. (0.00001) RY*(10) O 9 s( 11.42%)p 1.59( 18.15%)d 6.17( 70.43%) 202. (0.00000) RY*(11) O 9 s( 69.16%)p 0.19( 12.93%)d 0.26( 17.92%) 203. (0.00000) RY*(12) O 9 s( 0.00%)p 1.00( 98.60%)d 0.01( 1.40%) 204. (0.00000) RY*(13) O 9 s( 4.04%)p20.66( 83.53%)d 3.07( 12.43%) 205. (0.00000) RY*(14) O 9 s( 1.88%)p 1.50( 2.82%)d50.64( 95.30%) 206. (0.00000) RY*(15) O 9 s( 0.00%)p 1.00( 19.51%)d 4.13( 80.49%) 207. (0.00000) RY*(16) O 9 s( 0.00%)p 1.00( 3.68%)d26.15( 96.32%) 208. (0.00000) RY*(17) O 9 s( 99.74%)p 0.00( 0.15%)d 0.00( 0.11%) 209. (0.00000) RY*(18) O 9 s( 0.00%)p 1.00( 1.74%)d56.35( 98.26%) 210. (0.00001) RY*(19) O 9 s( 6.64%)p12.10( 80.36%)d 1.96( 13.00%) 211. (0.00000) RY*(20) O 9 s( 3.25%)p 2.31( 7.53%)d27.43( 89.22%) 212. (0.00000) RY*(21) O 9 s( 0.39%)p99.99( 98.56%)d 2.66( 1.05%) 213. (0.00000) RY*(22) O 9 s( 0.66%)p 0.46( 0.30%)d99.99( 99.04%) 214. (0.00156) RY*( 1) H 10 s( 91.06%)p 0.10( 8.94%) -0.0091 0.9542 0.0090 0.1731 -0.2438 0.0000 215. (0.00060) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 216. (0.00052) RY*( 3) H 10 s( 73.43%)p 0.36( 26.57%) 0.0057 -0.0880 0.8523 0.5130 0.0510 0.0000 217. (0.00026) RY*( 4) H 10 s( 28.77%)p 2.48( 71.23%) -0.0039 0.1989 0.4982 -0.8153 0.2182 -0.0000 218. (0.00002) RY*( 5) H 10 s( 6.78%)p13.75( 93.22%) 219. (0.00365) RY*( 1) O 11 s( 19.36%)p 4.01( 77.57%)d 0.16( 3.07%) -0.0000 0.0012 0.4293 -0.0966 0.0000 0.0096 -0.5686 0.0228 0.0198 -0.0295 0.6668 0.0767 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0207 0.0062 -0.0000 -0.0000 -0.0000 -0.0000 0.1147 -0.1305 0.0047 0.0018 220. (0.00057) RY*( 2) O 11 s( 0.00%)p 1.00( 91.50%)d 0.09( 8.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0014 0.9364 -0.1811 0.0733 0.0000 0.0000 -0.0888 0.1714 -0.1509 0.1580 0.0000 0.0000 0.0000 0.0000 221. (0.00032) RY*( 3) O 11 s( 54.02%)p 0.37( 20.13%)d 0.48( 25.85%) -0.0000 0.0084 0.7291 0.0925 -0.0010 -0.0078 0.3317 -0.0680 -0.0429 -0.0385 -0.2509 0.1301 -0.0587 0.0000 0.0000 0.0000 0.0000 -0.3914 0.0170 0.0000 0.0000 0.0000 0.0000 0.3183 0.0131 0.0585 -0.0095 222. (0.00024) RY*( 4) O 11 s( 0.00%)p 1.00( 6.97%)d13.35( 93.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 0.1298 0.2283 -0.0267 0.0000 0.0000 -0.5487 0.1130 0.7589 -0.2013 0.0000 0.0000 0.0000 0.0000 223. (0.00019) RY*( 5) O 11 s( 26.39%)p 1.07( 28.27%)d 1.72( 45.33%) 0.0000 -0.0002 0.2325 0.4578 -0.0183 -0.0241 0.2131 0.3618 -0.0684 0.0233 0.2111 0.2354 0.0261 -0.0000 -0.0000 -0.0000 -0.0000 0.0882 -0.1183 -0.0000 -0.0000 -0.0000 -0.0000 -0.6166 0.1966 -0.0921 0.0651 224. (0.00017) RY*( 6) O 11 s( 15.11%)p 4.52( 68.36%)d 1.09( 16.53%) 0.0000 0.0092 0.2944 -0.2536 0.0057 -0.0278 -0.5270 0.1825 0.0092 -0.0038 -0.5827 -0.1661 0.0678 -0.0000 -0.0000 -0.0000 -0.0000 0.0141 -0.0594 -0.0000 -0.0000 -0.0000 -0.0000 -0.3878 0.0676 0.0793 0.0167 225. (0.00015) RY*( 7) O 11 s( 13.91%)p 2.98( 41.43%)d 3.21( 44.67%) 0.0000 0.0166 -0.2515 0.2740 0.0215 -0.0421 -0.3086 -0.3896 -0.2698 -0.0252 -0.0185 0.1595 -0.2574 -0.0000 -0.0000 -0.0000 -0.0000 -0.6171 0.0104 -0.0000 -0.0000 -0.0000 -0.0000 -0.2085 0.1254 0.0670 0.0458 226. (0.00008) RY*( 8) O 11 s( 6.21%)p 8.79( 54.60%)d 6.31( 39.19%) 227. (0.00004) RY*( 9) O 11 s( 4.01%)p12.26( 49.22%)d11.65( 46.77%) 228. (0.00002) RY*(10) O 11 s( 0.00%)p 1.00( 88.40%)d 0.13( 11.60%) 229. (0.00001) RY*(11) O 11 s( 10.18%)p 5.68( 57.76%)d 3.15( 32.07%) 230. (0.00000) RY*(12) O 11 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 231. (0.00001) RY*(13) O 11 s( 47.17%)p 0.51( 23.85%)d 0.61( 28.98%) 232. (0.00000) RY*(14) O 11 s( 0.07%)p29.26( 1.96%)d99.99( 97.97%) 233. (0.00000) RY*(15) O 11 s( 0.00%)p 1.00( 3.15%)d30.74( 96.85%) 234. (0.00000) RY*(16) O 11 s( 0.00%)p 1.00( 5.84%)d16.12( 94.16%) 235. (0.00000) RY*(17) O 11 s( 0.29%)p99.99( 90.13%)d33.39( 9.58%) 236. (0.00000) RY*(18) O 11 s( 0.00%)p 1.00( 4.58%)d20.85( 95.42%) 237. (0.00000) RY*(19) O 11 s( 1.64%)p51.85( 84.92%)d 8.20( 13.44%) 238. (0.00000) RY*(20) O 11 s( 1.71%)p 0.89( 1.52%)d56.73( 96.77%) 239. (0.00000) RY*(21) O 11 s( 99.91%)p 0.00( 0.08%)d 0.00( 0.02%) 240. (0.00000) RY*(22) O 11 s( 0.04%)p29.49( 1.12%)d99.99( 98.84%) 241. (0.00062) RY*( 1) H 12 s( 99.05%)p 0.01( 0.95%) -0.0016 0.9952 -0.0038 -0.0030 -0.0975 0.0000 242. (0.00020) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 243. (0.00018) RY*( 3) H 12 s( 90.20%)p 0.11( 9.80%) 0.0059 0.0185 0.9495 -0.2692 0.1599 0.0000 244. (0.00006) RY*( 4) H 12 s( 1.13%)p87.81( 98.87%) 245. (0.00004) RY*( 5) H 12 s( 9.67%)p 9.34( 90.33%) 246. (0.00050) RY*( 1) H 13 s( 98.51%)p 0.02( 1.49%) 0.0029 0.9925 0.0090 -0.0831 -0.0893 0.0000 247. (0.00020) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 248. (0.00016) RY*( 3) H 13 s( 93.57%)p 0.07( 6.43%) 0.0043 -0.0389 0.9665 -0.2150 -0.1346 0.0000 249. (0.00005) RY*( 4) H 13 s( 2.48%)p39.35( 97.52%) 250. (0.00004) RY*( 5) H 13 s( 5.48%)p17.23( 94.52%) 251. (0.00046) RY*( 1) H 14 s( 97.71%)p 0.02( 2.29%) 0.0035 0.9884 0.0139 0.0158 -0.1504 0.0000 252. (0.00019) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 253. (0.00016) RY*( 3) H 14 s( 93.39%)p 0.07( 6.61%) 0.0044 -0.0529 0.9650 0.0333 -0.2548 0.0000 254. (0.00005) RY*( 4) H 14 s( 0.00%)p 1.00(100.00%) 255. (0.00004) RY*( 5) H 14 s( 8.93%)p10.19( 91.07%) 256. (0.00049) RY*( 1) H 15 s( 98.52%)p 0.02( 1.48%) 0.0029 0.9925 0.0095 0.1004 -0.0688 0.0000 257. (0.00020) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 258. (0.00016) RY*( 3) H 15 s( 93.60%)p 0.07( 6.40%) 0.0043 -0.0394 0.9666 0.2367 -0.0896 0.0000 259. (0.00005) RY*( 4) H 15 s( 0.08%)p99.99( 99.92%) 260. (0.00004) RY*( 5) H 15 s( 7.84%)p11.75( 92.16%) 261. (0.01650) BD*( 1) C 1 - C 2 ( 49.99%) 0.7070* C 1 s( 35.61%)p 1.80( 64.28%)d 0.00( 0.11%) -0.0000 -0.5966 0.0136 0.0001 0.0004 0.6282 0.0082 -0.0124 0.0009 0.4960 -0.0438 -0.0032 -0.0012 -0.0000 -0.0000 -0.0000 -0.0000 -0.0152 -0.0103 -0.0000 -0.0000 -0.0000 -0.0000 -0.0109 -0.0011 0.0254 -0.0044 ( 50.01%) -0.7072* C 2 s( 35.73%)p 1.80( 64.15%)d 0.00( 0.11%) -0.0000 -0.5977 0.0118 0.0007 -0.0003 -0.6601 0.0392 0.0068 0.0006 -0.4513 -0.0219 0.0106 -0.0016 -0.0000 -0.0000 -0.0000 -0.0000 -0.0177 -0.0097 -0.0000 -0.0000 -0.0000 -0.0000 -0.0009 -0.0045 0.0259 -0.0045 262. (0.01503) BD*( 1) C 1 - C 6 ( 50.16%) 0.7082* C 1 s( 35.72%)p 1.80( 64.17%)d 0.00( 0.11%) 0.0001 0.5975 -0.0104 -0.0003 0.0004 -0.0622 -0.0381 0.0062 -0.0016 0.7973 -0.0225 -0.0114 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0091 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0161 -0.0107 -0.0256 0.0044 ( 49.84%) -0.7060* C 6 s( 36.08%)p 1.77( 63.81%)d 0.00( 0.10%) 0.0000 0.6004 -0.0176 0.0002 0.0001 0.1132 -0.0430 0.0034 -0.0006 -0.7895 0.0101 0.0110 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0020 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0174 -0.0112 -0.0244 0.0024 263. (0.29370) BD*( 2) C 1 - C 6 ( 48.01%) 0.6929* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9995 -0.0189 -0.0166 -0.0031 -0.0000 -0.0000 0.0123 0.0012 -0.0116 -0.0050 -0.0000 -0.0000 -0.0000 -0.0000 ( 51.99%) -0.7211* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9996 -0.0123 -0.0184 -0.0017 -0.0000 -0.0000 0.0108 -0.0008 0.0143 0.0074 -0.0000 -0.0000 -0.0000 -0.0000 264. (0.01414) BD*( 1) C 1 - H 15 ( 39.44%) 0.6280* C 1 s( 28.55%)p 2.50( 71.40%)d 0.00( 0.04%) 0.0004 -0.5340 -0.0200 -0.0002 0.0001 -0.7738 -0.0147 -0.0017 0.0018 0.3391 0.0064 0.0014 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 0.0127 0.0070 -0.0000 -0.0000 -0.0000 -0.0000 -0.0109 -0.0071 0.0071 0.0041 ( 60.56%) -0.7782* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0009 0.0189 -0.0079 -0.0000 265. (0.01635) BD*( 1) C 2 - C 3 ( 50.04%) 0.7074* C 2 s( 35.75%)p 1.79( 64.13%)d 0.00( 0.11%) 0.0000 0.5978 -0.0121 -0.0006 0.0003 -0.7430 0.0334 0.0089 0.0002 0.2952 0.0297 -0.0089 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0158 -0.0068 0.0000 0.0000 0.0000 0.0000 0.0084 0.0083 -0.0258 0.0044 ( 49.96%) -0.7068* C 3 s( 35.68%)p 1.80( 64.21%)d 0.00( 0.11%) 0.0000 0.5972 -0.0134 -0.0003 -0.0004 0.7218 -0.0018 -0.0127 0.0009 -0.3450 0.0445 0.0003 0.0014 0.0000 0.0000 0.0000 0.0000 -0.0090 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0162 0.0056 -0.0254 0.0042 266. (0.32195) BD*( 2) C 2 - C 3 ( 51.24%) 0.7159* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0171 0.0154 0.0026 0.0000 0.0000 -0.0077 -0.0056 0.0153 0.0026 0.0000 0.0000 0.0000 0.0000 ( 48.76%) -0.6983* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0168 0.0149 0.0023 0.0000 0.0000 0.0156 0.0056 0.0058 -0.0018 0.0000 0.0000 0.0000 0.0000 267. (0.01383) BD*( 1) C 2 - H 14 ( 39.56%) 0.6290* C 2 s( 28.39%)p 2.52( 71.56%)d 0.00( 0.05%) -0.0004 0.5325 0.0197 0.0011 -0.0007 0.0936 0.0018 0.0003 -0.0002 -0.8406 -0.0167 -0.0026 0.0016 -0.0000 -0.0000 -0.0000 -0.0000 -0.0035 -0.0023 -0.0000 -0.0000 -0.0000 -0.0000 -0.0162 -0.0102 -0.0070 -0.0044 ( 60.44%) -0.7774* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0004 0.0009 -0.0023 0.0207 -0.0000 268. (0.01573) BD*( 1) C 3 - C 4 ( 50.22%) 0.7086* C 3 s( 35.68%)p 1.80( 64.20%)d 0.00( 0.12%) 0.0001 0.5972 -0.0107 -0.0006 0.0004 -0.1156 0.0425 -0.0035 0.0012 0.7915 -0.0133 -0.0122 0.0013 0.0000 0.0000 0.0000 0.0000 0.0015 -0.0041 0.0000 0.0000 0.0000 0.0000 -0.0187 -0.0098 -0.0262 0.0046 ( 49.78%) -0.7056* C 4 s( 36.05%)p 1.77( 63.84%)d 0.00( 0.10%) 0.0000 0.6002 -0.0168 0.0008 0.0000 0.0673 0.0393 -0.0058 0.0012 -0.7949 0.0206 0.0104 -0.0008 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0143 -0.0115 -0.0247 0.0031 269. (0.01405) BD*( 1) C 3 - H 13 ( 39.47%) 0.6283* C 3 s( 28.52%)p 2.50( 71.43%)d 0.00( 0.04%) -0.0004 0.5337 0.0200 0.0006 -0.0001 -0.6803 -0.0133 -0.0014 0.0015 -0.5012 -0.0093 -0.0016 0.0012 -0.0000 -0.0000 -0.0000 -0.0000 0.0161 0.0095 -0.0000 -0.0000 -0.0000 -0.0000 0.0048 0.0032 -0.0069 -0.0042 ( 60.53%) -0.7780* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0009 0.0166 0.0119 -0.0000 270. (0.02288) BD*( 1) C 4 - C 5 ( 51.29%) 0.7162* C 4 s( 35.05%)p 1.85( 64.84%)d 0.00( 0.11%) 0.0001 0.5919 -0.0086 -0.0015 0.0010 0.6298 0.0087 -0.0116 0.0028 0.5008 -0.0262 -0.0081 0.0001 0.0000 0.0000 0.0000 0.0000 0.0136 0.0116 0.0000 0.0000 0.0000 0.0000 0.0082 0.0030 -0.0269 0.0040 ( 48.71%) -0.6979* C 5 s( 35.64%)p 1.80( 64.27%)d 0.00( 0.08%) -0.0001 0.5970 -0.0065 -0.0012 -0.0001 -0.6626 0.0190 0.0054 0.0008 -0.4508 -0.0115 0.0042 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0066 0.0147 0.0000 0.0000 0.0000 0.0000 0.0037 0.0044 -0.0232 -0.0017 271. (0.37140) BD*( 2) C 4 - C 5 ( 53.99%) 0.7348* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0099 0.0179 0.0031 -0.0000 -0.0000 0.0174 0.0058 0.0006 0.0027 -0.0000 0.0000 0.0000 0.0000 ( 46.01%) -0.6783* C 5 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9998 0.0024 0.0122 0.0042 0.0000 -0.0000 -0.0064 -0.0047 0.0029 -0.0093 -0.0000 -0.0000 -0.0000 -0.0000 272. (0.01337) BD*( 1) C 4 - H 12 ( 38.69%) 0.6220* C 4 s( 28.77%)p 2.47( 71.19%)d 0.00( 0.04%) -0.0004 0.5360 0.0203 0.0005 -0.0009 -0.7727 -0.0096 -0.0024 0.0021 0.3387 0.0053 -0.0017 -0.0036 -0.0000 -0.0000 -0.0000 -0.0000 -0.0117 -0.0078 -0.0000 -0.0000 -0.0000 -0.0000 0.0091 0.0070 -0.0101 -0.0031 ( 61.31%) -0.7830* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0008 0.0007 0.0189 -0.0092 -0.0000 273. (0.02165) BD*( 1) C 5 - C 6 ( 48.66%) 0.6975* C 5 s( 34.99%)p 1.86( 64.93%)d 0.00( 0.08%) 0.0001 -0.5915 0.0051 0.0006 -0.0001 -0.7437 0.0171 0.0062 0.0003 0.3093 0.0129 -0.0036 0.0015 -0.0000 -0.0000 -0.0000 -0.0000 0.0049 0.0113 -0.0000 -0.0000 -0.0000 -0.0000 -0.0043 -0.0106 0.0235 0.0016 ( 51.34%) -0.7165* C 6 s( 34.88%)p 1.86( 65.00%)d 0.00( 0.12%) -0.0001 -0.5906 0.0079 0.0016 -0.0011 0.7279 0.0030 -0.0128 0.0029 -0.3452 0.0266 0.0046 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.0089 0.0090 -0.0000 -0.0000 -0.0000 -0.0000 -0.0143 -0.0076 0.0274 -0.0036 274. (0.06605) BD*( 1) C 5 - C 8 ( 48.47%) 0.6962* C 5 s( 29.25%)p 2.42( 70.67%)d 0.00( 0.07%) 0.0001 -0.5408 -0.0069 -0.0020 -0.0001 0.0821 0.0003 0.0007 0.0002 -0.8365 -0.0168 0.0036 0.0031 -0.0000 -0.0000 -0.0000 -0.0000 0.0048 0.0020 -0.0000 -0.0000 -0.0000 -0.0000 0.0196 0.0132 0.0117 0.0041 ( 51.53%) -0.7178* C 8 s( 39.21%)p 1.55( 60.73%)d 0.00( 0.05%) -0.0002 -0.6257 -0.0255 -0.0043 -0.0015 -0.0753 -0.0009 0.0028 -0.0009 0.7753 0.0179 -0.0165 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0015 -0.0018 -0.0000 -0.0000 -0.0000 -0.0000 0.0187 -0.0071 -0.0011 -0.0119 275. (0.01404) BD*( 1) C 6 - H 7 ( 38.41%) 0.6198* C 6 s( 28.91%)p 2.46( 71.05%)d 0.00( 0.05%) 0.0004 -0.5373 -0.0201 -0.0009 0.0011 -0.6750 -0.0091 -0.0029 0.0011 -0.5047 -0.0070 0.0013 0.0036 -0.0000 -0.0000 -0.0000 -0.0000 -0.0150 -0.0100 -0.0000 -0.0000 -0.0000 -0.0000 -0.0036 -0.0026 0.0100 0.0031 ( 61.59%) -0.7848* H 7 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0007 0.0160 0.0137 -0.0000 276. (0.09819) BD*( 1) C 8 - O 9 ( 68.25%) 0.8261* C 8 s( 26.79%)p 2.73( 73.10%)d 0.00( 0.11%) -0.0001 0.5175 -0.0085 -0.0034 -0.0015 -0.7831 0.0287 0.0143 0.0102 0.3411 -0.0179 -0.0026 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0057 0.0000 0.0000 0.0000 0.0000 0.0234 -0.0072 -0.0143 0.0031 ( 31.75%) -0.5635* O 9 s( 33.25%)p 2.00( 66.44%)d 0.01( 0.31%) 0.0000 0.5766 -0.0081 -0.0016 -0.0001 0.7665 -0.0106 -0.0082 -0.0021 -0.2769 -0.0001 -0.0028 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0434 0.0025 -0.0310 -0.0008 277. (0.01850) BD*( 1) C 8 - O 11 ( 64.97%) 0.8061* C 8 s( 33.86%)p 1.95( 66.04%)d 0.00( 0.10%) 0.0000 0.5812 -0.0286 -0.0043 -0.0017 0.6142 -0.0352 -0.0069 -0.0025 0.5286 -0.0491 -0.0035 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0255 -0.0090 0.0000 0.0000 0.0000 0.0000 0.0034 -0.0030 -0.0143 0.0039 ( 35.03%) -0.5918* O 11 s( 40.96%)p 1.43( 58.53%)d 0.01( 0.51%) 0.0000 0.6398 -0.0146 -0.0060 -0.0001 -0.5879 0.0170 0.0010 0.0015 -0.4891 0.0083 -0.0025 0.0014 0.0000 0.0000 0.0000 0.0000 0.0602 0.0045 0.0000 0.0000 0.0000 0.0000 0.0155 0.0004 -0.0352 -0.0023 278. (0.24579) BD*( 2) C 8 - O 11 ( 70.39%) 0.8390* C 8 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9983 0.0300 0.0220 0.0154 0.0000 0.0000 0.0312 0.0017 0.0265 0.0044 0.0000 0.0000 0.0000 0.0000 ( 29.61%) -0.5441* O 11 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9980 -0.0087 0.0028 -0.0021 0.0000 0.0000 -0.0491 -0.0004 -0.0395 -0.0003 0.0000 0.0000 0.0000 0.0000 279. (0.00971) BD*( 1) O 9 - H 10 ( 25.01%) 0.5001* O 9 s( 21.44%)p 3.65( 78.21%)d 0.02( 0.34%) 0.0001 -0.4630 -0.0072 0.0039 0.0001 0.0273 -0.0212 0.0062 0.0010 -0.8836 0.0142 -0.0029 0.0028 -0.0000 -0.0000 -0.0000 -0.0000 -0.0313 0.0008 -0.0000 -0.0000 -0.0000 -0.0000 0.0383 0.0045 0.0308 -0.0002 ( 74.99%) -0.8659* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0062 -0.0001 0.0082 0.0188 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 3. BD ( 2) C 1 - C 6 90.0 96.3 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 2) C 2 - C 3 90.0 156.4 0.0 0.0 90.0 0.0 0.0 90.0 8. BD ( 1) C 3 - C 4 90.0 96.5 -- -- -- 90.0 277.6 1.1 11. BD ( 2) C 4 - C 5 90.0 36.4 0.0 0.0 90.0 0.0 0.0 90.0 14. BD ( 1) C 5 - C 8 90.0 94.3 90.0 95.6 1.3 90.0 275.5 1.1 15. BD ( 1) C 6 - H 7 90.0 37.5 90.0 36.5 1.0 -- -- -- 16. BD ( 1) C 8 - O 9 90.0 161.1 90.0 156.1 5.0 90.0 339.4 1.6 18. BD ( 2) C 8 - O 11 90.0 39.3 0.0 0.0 90.0 0.0 0.0 90.0 19. BD ( 1) O 9 - H 10 90.0 87.3 90.0 90.9 3.6 -- -- -- 29. LP ( 1) O 9 -- -- 90.0 210.1 -- -- -- -- 30. LP ( 2) O 9 -- -- 0.0 0.0 -- -- -- -- 31. LP ( 1) O 11 -- -- 90.0 41.4 -- -- -- -- 32. LP ( 2) O 11 -- -- 90.0 130.4 -- -- -- -- 263. BD*( 2) C 1 - C 6 90.0 96.3 0.0 0.0 90.0 0.0 0.0 90.0 266. BD*( 2) C 2 - C 3 90.0 156.4 0.0 0.0 90.0 0.0 0.0 90.0 271. BD*( 2) C 4 - C 5 90.0 36.4 0.0 0.0 90.0 0.0 0.0 90.0 278. BD*( 2) C 8 - O 11 90.0 39.3 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 77. RY*( 1) C 3 1.32 1.97 0.046 1. BD ( 1) C 1 - C 2 / 78. RY*( 2) C 3 1.31 2.03 0.046 1. BD ( 1) C 1 - C 2 /143. RY*( 1) C 6 1.00 2.00 0.040 1. BD ( 1) C 1 - C 2 /144. RY*( 2) C 6 1.92 1.79 0.053 1. BD ( 1) C 1 - C 2 /262. BD*( 1) C 1 - C 6 2.76 1.28 0.053 1. BD ( 1) C 1 - C 2 /264. BD*( 1) C 1 - H 15 0.97 1.14 0.030 1. BD ( 1) C 1 - C 2 /265. BD*( 1) C 2 - C 3 2.64 1.27 0.052 1. BD ( 1) C 1 - C 2 /267. BD*( 1) C 2 - H 14 0.91 1.13 0.029 1. BD ( 1) C 1 - C 2 /269. BD*( 1) C 3 - H 13 2.48 1.13 0.047 1. BD ( 1) C 1 - C 2 /275. BD*( 1) C 6 - H 7 2.54 1.15 0.048 2. BD ( 1) C 1 - C 6 / 55. RY*( 1) C 2 1.30 1.96 0.045 2. BD ( 1) C 1 - C 6 / 56. RY*( 2) C 2 1.28 2.05 0.046 2. BD ( 1) C 1 - C 6 /121. RY*( 1) C 5 0.72 2.06 0.034 2. BD ( 1) C 1 - C 6 /122. RY*( 2) C 5 1.68 2.02 0.052 2. BD ( 1) C 1 - C 6 /261. BD*( 1) C 1 - C 2 2.76 1.27 0.053 2. BD ( 1) C 1 - C 6 /264. BD*( 1) C 1 - H 15 0.98 1.14 0.030 2. BD ( 1) C 1 - C 6 /267. BD*( 1) C 2 - H 14 2.42 1.14 0.047 2. BD ( 1) C 1 - C 6 /273. BD*( 1) C 5 - C 6 3.06 1.27 0.056 2. BD ( 1) C 1 - C 6 /274. BD*( 1) C 5 - C 8 2.71 1.13 0.050 2. BD ( 1) C 1 - C 6 /275. BD*( 1) C 6 - H 7 1.11 1.15 0.032 3. BD ( 2) C 1 - C 6 / 58. RY*( 4) C 2 1.01 0.72 0.026 3. BD ( 2) C 1 - C 6 /124. RY*( 4) C 5 0.64 0.90 0.024 3. BD ( 2) C 1 - C 6 /266. BD*( 2) C 2 - C 3 21.81 0.28 0.070 3. BD ( 2) C 1 - C 6 /271. BD*( 2) C 4 - C 5 19.21 0.28 0.066 4. BD ( 1) C 1 - H 15 / 55. RY*( 1) C 2 1.42 1.77 0.045 4. BD ( 1) C 1 - H 15 /143. RY*( 1) C 6 1.46 1.82 0.046 4. BD ( 1) C 1 - H 15 /147. RY*( 5) C 6 0.62 2.82 0.038 4. BD ( 1) C 1 - H 15 /261. BD*( 1) C 1 - C 2 0.59 1.08 0.023 4. BD ( 1) C 1 - H 15 /262. BD*( 1) C 1 - C 6 0.65 1.09 0.024 4. BD ( 1) C 1 - H 15 /265. BD*( 1) C 2 - C 3 3.77 1.09 0.057 4. BD ( 1) C 1 - H 15 /273. BD*( 1) C 5 - C 6 3.81 1.08 0.057 5. BD ( 1) C 2 - C 3 / 33. RY*( 1) C 1 1.35 1.97 0.046 5. BD ( 1) C 2 - C 3 / 34. RY*( 2) C 1 1.31 2.04 0.046 5. BD ( 1) C 2 - C 3 / 99. RY*( 1) C 4 1.03 1.99 0.041 5. BD ( 1) C 2 - C 3 /100. RY*( 2) C 4 1.82 1.90 0.053 5. BD ( 1) C 2 - C 3 /261. BD*( 1) C 1 - C 2 2.64 1.27 0.052 5. BD ( 1) C 2 - C 3 /264. BD*( 1) C 1 - H 15 2.46 1.14 0.047 5. BD ( 1) C 2 - C 3 /267. BD*( 1) C 2 - H 14 0.92 1.14 0.029 5. BD ( 1) C 2 - C 3 /268. BD*( 1) C 3 - C 4 2.75 1.28 0.053 5. BD ( 1) C 2 - C 3 /269. BD*( 1) C 3 - H 13 0.98 1.14 0.030 5. BD ( 1) C 2 - C 3 /272. BD*( 1) C 4 - H 12 2.50 1.14 0.048 6. BD ( 2) C 2 - C 3 / 35. RY*( 3) C 1 1.43 0.70 0.031 6. BD ( 2) C 2 - C 3 /101. RY*( 3) C 4 0.86 0.74 0.025 6. BD ( 2) C 2 - C 3 /263. BD*( 2) C 1 - C 6 17.99 0.29 0.065 6. BD ( 2) C 2 - C 3 /271. BD*( 2) C 4 - C 5 22.67 0.28 0.072 7. BD ( 1) C 2 - H 14 / 33. RY*( 1) C 1 1.49 1.79 0.046 7. BD ( 1) C 2 - H 14 / 77. RY*( 1) C 3 1.52 1.79 0.047 7. BD ( 1) C 2 - H 14 /261. BD*( 1) C 1 - C 2 0.54 1.09 0.022 7. BD ( 1) C 2 - H 14 /262. BD*( 1) C 1 - C 6 3.75 1.10 0.057 7. BD ( 1) C 2 - H 14 /265. BD*( 1) C 2 - C 3 0.55 1.09 0.022 7. BD ( 1) C 2 - H 14 /268. BD*( 1) C 3 - C 4 3.81 1.09 0.058 7. BD ( 1) C 2 - H 14 /269. BD*( 1) C 3 - H 13 0.50 0.95 0.020 8. BD ( 1) C 3 - C 4 / 55. RY*( 1) C 2 1.29 1.96 0.045 8. BD ( 1) C 3 - C 4 / 56. RY*( 2) C 2 1.27 2.05 0.046 8. BD ( 1) C 3 - C 4 /121. RY*( 1) C 5 1.92 2.06 0.056 8. BD ( 1) C 3 - C 4 /265. BD*( 1) C 2 - C 3 2.76 1.27 0.053 8. BD ( 1) C 3 - C 4 /267. BD*( 1) C 2 - H 14 2.42 1.14 0.047 8. BD ( 1) C 3 - C 4 /269. BD*( 1) C 3 - H 13 0.97 1.14 0.030 8. BD ( 1) C 3 - C 4 /270. BD*( 1) C 4 - C 5 3.12 1.26 0.056 8. BD ( 1) C 3 - C 4 /272. BD*( 1) C 4 - H 12 1.08 1.15 0.031 8. BD ( 1) C 3 - C 4 /274. BD*( 1) C 5 - C 8 3.21 1.13 0.054 9. BD ( 1) C 3 - H 13 / 55. RY*( 1) C 2 1.45 1.77 0.045 9. BD ( 1) C 3 - H 13 / 99. RY*( 1) C 4 1.52 1.81 0.047 9. BD ( 1) C 3 - H 13 /103. RY*( 5) C 4 0.63 2.10 0.033 9. BD ( 1) C 3 - H 13 /261. BD*( 1) C 1 - C 2 3.79 1.08 0.057 9. BD ( 1) C 3 - H 13 /265. BD*( 1) C 2 - C 3 0.60 1.09 0.023 9. BD ( 1) C 3 - H 13 /268. BD*( 1) C 3 - C 4 0.62 1.09 0.023 9. BD ( 1) C 3 - H 13 /270. BD*( 1) C 4 - C 5 3.85 1.08 0.058 10. BD ( 1) C 4 - C 5 / 77. RY*( 1) C 3 1.50 1.97 0.049 10. BD ( 1) C 4 - C 5 / 78. RY*( 2) C 3 1.47 2.03 0.049 10. BD ( 1) C 4 - C 5 /143. RY*( 1) C 6 1.04 2.00 0.041 10. BD ( 1) C 4 - C 5 /146. RY*( 4) C 6 0.59 2.49 0.034 10. BD ( 1) C 4 - C 5 /170. RY*( 1) C 8 0.51 1.94 0.028 10. BD ( 1) C 4 - C 5 /177. RY*( 8) C 8 0.52 3.85 0.040 10. BD ( 1) C 4 - C 5 /268. BD*( 1) C 3 - C 4 2.72 1.28 0.053 10. BD ( 1) C 4 - C 5 /269. BD*( 1) C 3 - H 13 2.35 1.13 0.046 10. BD ( 1) C 4 - C 5 /272. BD*( 1) C 4 - H 12 1.07 1.14 0.031 10. BD ( 1) C 4 - C 5 /273. BD*( 1) C 5 - C 6 4.31 1.26 0.066 10. BD ( 1) C 4 - C 5 /274. BD*( 1) C 5 - C 8 1.38 1.12 0.036 10. BD ( 1) C 4 - C 5 /275. BD*( 1) C 6 - H 7 2.23 1.15 0.045 10. BD ( 1) C 4 - C 5 /277. BD*( 1) C 8 - O 11 1.86 1.31 0.044 11. BD ( 2) C 4 - C 5 / 79. RY*( 3) C 3 0.85 0.72 0.024 11. BD ( 2) C 4 - C 5 /145. RY*( 3) C 6 1.40 0.73 0.032 11. BD ( 2) C 4 - C 5 /174. RY*( 5) C 8 0.62 2.10 0.036 11. BD ( 2) C 4 - C 5 /263. BD*( 2) C 1 - C 6 20.71 0.29 0.070 11. BD ( 2) C 4 - C 5 /266. BD*( 2) C 2 - C 3 18.20 0.28 0.065 11. BD ( 2) C 4 - C 5 /278. BD*( 2) C 8 - O 11 22.73 0.26 0.071 12. BD ( 1) C 4 - H 12 / 77. RY*( 1) C 3 1.28 1.78 0.043 12. BD ( 1) C 4 - H 12 /121. RY*( 1) C 5 1.16 1.88 0.042 12. BD ( 1) C 4 - H 12 /126. RY*( 6) C 5 0.74 3.11 0.043 12. BD ( 1) C 4 - H 12 /265. BD*( 1) C 2 - C 3 3.77 1.09 0.057 12. BD ( 1) C 4 - H 12 /268. BD*( 1) C 3 - C 4 0.73 1.09 0.025 12. BD ( 1) C 4 - H 12 /269. BD*( 1) C 3 - H 13 0.54 0.95 0.020 12. BD ( 1) C 4 - H 12 /270. BD*( 1) C 4 - C 5 0.70 1.08 0.024 12. BD ( 1) C 4 - H 12 /273. BD*( 1) C 5 - C 6 4.31 1.08 0.061 13. BD ( 1) C 5 - C 6 / 33. RY*( 1) C 1 1.41 1.97 0.047 13. BD ( 1) C 5 - C 6 / 34. RY*( 2) C 1 1.43 2.03 0.048 13. BD ( 1) C 5 - C 6 / 99. RY*( 1) C 4 1.11 1.99 0.042 13. BD ( 1) C 5 - C 6 /170. RY*( 1) C 8 1.75 1.93 0.052 13. BD ( 1) C 5 - C 6 /262. BD*( 1) C 1 - C 6 2.66 1.27 0.052 13. BD ( 1) C 5 - C 6 /264. BD*( 1) C 1 - H 15 2.40 1.13 0.047 13. BD ( 1) C 5 - C 6 /270. BD*( 1) C 4 - C 5 4.30 1.26 0.066 13. BD ( 1) C 5 - C 6 /272. BD*( 1) C 4 - H 12 2.44 1.14 0.047 13. BD ( 1) C 5 - C 6 /274. BD*( 1) C 5 - C 8 1.50 1.12 0.037 13. BD ( 1) C 5 - C 6 /275. BD*( 1) C 6 - H 7 1.05 1.14 0.031 13. BD ( 1) C 5 - C 6 /276. BD*( 1) C 8 - O 9 1.89 1.03 0.040 14. BD ( 1) C 5 - C 8 / 99. RY*( 1) C 4 1.49 1.96 0.048 14. BD ( 1) C 5 - C 8 /143. RY*( 1) C 6 1.56 1.97 0.050 14. BD ( 1) C 5 - C 8 /219. RY*( 1) O 11 1.26 1.78 0.042 14. BD ( 1) C 5 - C 8 /262. BD*( 1) C 1 - C 6 2.45 1.25 0.049 14. BD ( 1) C 5 - C 8 /268. BD*( 1) C 3 - C 4 2.06 1.24 0.045 14. BD ( 1) C 5 - C 8 /270. BD*( 1) C 4 - C 5 2.06 1.23 0.045 14. BD ( 1) C 5 - C 8 /273. BD*( 1) C 5 - C 6 1.55 1.23 0.039 14. BD ( 1) C 5 - C 8 /277. BD*( 1) C 8 - O 11 1.76 1.28 0.042 14. BD ( 1) C 5 - C 8 /279. BD*( 1) O 9 - H 10 1.83 1.06 0.039 15. BD ( 1) C 6 - H 7 / 33. RY*( 1) C 1 1.27 1.78 0.043 15. BD ( 1) C 6 - H 7 /121. RY*( 1) C 5 1.45 1.87 0.047 15. BD ( 1) C 6 - H 7 /261. BD*( 1) C 1 - C 2 3.76 1.08 0.057 15. BD ( 1) C 6 - H 7 /262. BD*( 1) C 1 - C 6 0.73 1.09 0.025 15. BD ( 1) C 6 - H 7 /264. BD*( 1) C 1 - H 15 0.54 0.95 0.020 15. BD ( 1) C 6 - H 7 /270. BD*( 1) C 4 - C 5 4.42 1.07 0.062 15. BD ( 1) C 6 - H 7 /273. BD*( 1) C 5 - C 6 0.72 1.08 0.025 16. BD ( 1) C 8 - O 9 /122. RY*( 2) C 5 1.10 2.24 0.044 16. BD ( 1) C 8 - O 9 /273. BD*( 1) C 5 - C 6 1.60 1.49 0.044 17. BD ( 1) C 8 - O 11 /122. RY*( 2) C 5 1.34 2.40 0.051 17. BD ( 1) C 8 - O 11 /170. RY*( 1) C 8 1.52 2.32 0.053 17. BD ( 1) C 8 - O 11 /270. BD*( 1) C 4 - C 5 1.11 1.65 0.038 17. BD ( 1) C 8 - O 11 /274. BD*( 1) C 5 - C 8 2.15 1.51 0.052 18. BD ( 2) C 8 - O 11 /193. RY*( 2) O 9 0.57 1.19 0.023 18. BD ( 2) C 8 - O 11 /271. BD*( 2) C 4 - C 5 4.03 0.41 0.040 18. BD ( 2) C 8 - O 11 /278. BD*( 2) C 8 - O 11 0.78 0.39 0.017 19. BD ( 1) O 9 - H 10 /170. RY*( 1) C 8 0.87 1.99 0.037 19. BD ( 1) O 9 - H 10 /176. RY*( 7) C 8 0.55 1.98 0.029 19. BD ( 1) O 9 - H 10 /274. BD*( 1) C 5 - C 8 3.86 1.18 0.061 19. BD ( 1) O 9 - H 10 /277. BD*( 1) C 8 - O 11 1.10 1.36 0.035 20. CR ( 1) C 1 / 56. RY*( 2) C 2 1.49 11.38 0.116 20. CR ( 1) C 1 /144. RY*( 2) C 6 1.45 11.12 0.113 20. CR ( 1) C 1 /265. BD*( 1) C 2 - C 3 0.70 10.60 0.077 20. CR ( 1) C 1 /273. BD*( 1) C 5 - C 6 0.74 10.60 0.079 21. CR ( 1) C 2 / 34. RY*( 2) C 1 1.51 11.37 0.117 21. CR ( 1) C 2 / 78. RY*( 2) C 3 1.47 11.37 0.116 21. CR ( 1) C 2 /262. BD*( 1) C 1 - C 6 0.70 10.61 0.077 21. CR ( 1) C 2 /268. BD*( 1) C 3 - C 4 0.71 10.61 0.078 22. CR ( 1) C 3 / 56. RY*( 2) C 2 1.49 11.38 0.116 22. CR ( 1) C 3 /100. RY*( 2) C 4 1.49 11.23 0.116 22. CR ( 1) C 3 /261. BD*( 1) C 1 - C 2 0.70 10.60 0.077 22. CR ( 1) C 3 /270. BD*( 1) C 4 - C 5 0.75 10.59 0.080 23. CR ( 1) C 4 / 78. RY*( 2) C 3 1.57 11.36 0.119 23. CR ( 1) C 4 /122. RY*( 2) C 5 2.04 11.35 0.136 23. CR ( 1) C 4 /265. BD*( 1) C 2 - C 3 0.73 10.60 0.079 23. CR ( 1) C 4 /273. BD*( 1) C 5 - C 6 0.84 10.60 0.084 23. CR ( 1) C 4 /274. BD*( 1) C 5 - C 8 0.70 10.46 0.078 24. CR ( 1) C 5 /100. RY*( 2) C 4 1.30 11.24 0.108 24. CR ( 1) C 5 /144. RY*( 2) C 6 1.33 11.13 0.109 24. CR ( 1) C 5 /171. RY*( 2) C 8 0.90 11.66 0.092 24. CR ( 1) C 5 /176. RY*( 7) C 8 0.72 11.27 0.080 24. CR ( 1) C 5 /262. BD*( 1) C 1 - C 6 0.65 10.62 0.074 24. CR ( 1) C 5 /268. BD*( 1) C 3 - C 4 0.64 10.62 0.074 24. CR ( 1) C 5 /273. BD*( 1) C 5 - C 6 0.52 10.61 0.067 24. CR ( 1) C 5 /277. BD*( 1) C 8 - O 11 0.59 10.66 0.071 25. CR ( 1) C 6 / 34. RY*( 2) C 1 1.53 11.37 0.118 25. CR ( 1) C 6 /121. RY*( 1) C 5 0.93 11.39 0.092 25. CR ( 1) C 6 /122. RY*( 2) C 5 0.98 11.35 0.094 25. CR ( 1) C 6 /261. BD*( 1) C 1 - C 2 0.73 10.60 0.079 25. CR ( 1) C 6 /270. BD*( 1) C 4 - C 5 0.89 10.59 0.087 25. CR ( 1) C 6 /274. BD*( 1) C 5 - C 8 0.58 10.46 0.070 26. CR ( 1) C 8 /121. RY*( 1) C 5 0.98 11.54 0.095 26. CR ( 1) C 8 /270. BD*( 1) C 4 - C 5 0.66 10.75 0.076 26. CR ( 1) C 8 /276. BD*( 1) C 8 - O 9 0.55 10.52 0.070 27. CR ( 1) O 9 /170. RY*( 1) C 8 1.05 20.20 0.131 27. CR ( 1) O 9 /171. RY*( 2) C 8 1.40 20.57 0.152 27. CR ( 1) O 9 /172. RY*( 3) C 8 0.58 21.05 0.099 27. CR ( 1) O 9 /214. RY*( 1) H 10 0.52 20.51 0.092 28. CR ( 1) O 11 /170. RY*( 1) C 8 6.15 20.08 0.315 28. CR ( 1) O 11 /274. BD*( 1) C 5 - C 8 0.85 19.27 0.116 29. LP ( 1) O 9 /170. RY*( 1) C 8 2.78 1.87 0.064 29. LP ( 1) O 9 /171. RY*( 2) C 8 0.83 2.25 0.039 29. LP ( 1) O 9 /172. RY*( 3) C 8 1.13 2.73 0.050 29. LP ( 1) O 9 /216. RY*( 3) H 10 0.73 2.13 0.035 29. LP ( 1) O 9 /277. BD*( 1) C 8 - O 11 6.73 1.24 0.082 30. LP ( 2) O 9 /173. RY*( 4) C 8 0.93 2.92 0.049 30. LP ( 2) O 9 /181. RY*( 12) C 8 0.53 1.18 0.023 30. LP ( 2) O 9 /215. RY*( 2) H 10 0.90 2.23 0.042 30. LP ( 2) O 9 /278. BD*( 2) C 8 - O 11 44.32 0.34 0.112 31. LP ( 1) O 11 /170. RY*( 1) C 8 16.02 1.94 0.157 31. LP ( 1) O 11 /171. RY*( 2) C 8 0.78 2.31 0.038 31. LP ( 1) O 11 /190. RY*( 21) C 8 0.99 2.64 0.046 31. LP ( 1) O 11 /221. RY*( 3) O 11 0.56 1.98 0.030 31. LP ( 1) O 11 /274. BD*( 1) C 5 - C 8 2.40 1.12 0.047 31. LP ( 1) O 11 /276. BD*( 1) C 8 - O 9 1.21 1.03 0.032 32. LP ( 2) O 11 /171. RY*( 2) C 8 1.66 1.88 0.052 32. LP ( 2) O 11 /172. RY*( 3) C 8 1.10 2.36 0.047 32. LP ( 2) O 11 /183. RY*( 14) C 8 0.64 1.79 0.031 32. LP ( 2) O 11 /195. RY*( 4) O 9 0.53 1.40 0.025 32. LP ( 2) O 11 /274. BD*( 1) C 5 - C 8 17.65 0.69 0.101 32. LP ( 2) O 11 /276. BD*( 1) C 8 - O 9 35.83 0.60 0.132 263. BD*( 2) C 1 - C 6 / 35. RY*( 3) C 1 1.73 0.42 0.063 263. BD*( 2) C 1 - C 6 /145. RY*( 3) C 6 1.53 0.45 0.061 266. BD*( 2) C 2 - C 3 / 58. RY*( 4) C 2 2.44 0.44 0.073 266. BD*( 2) C 2 - C 3 / 67. RY*( 13) C 2 0.59 0.35 0.032 266. BD*( 2) C 2 - C 3 / 79. RY*( 3) C 3 2.48 0.43 0.073 271. BD*( 2) C 4 - C 5 /101. RY*( 3) C 4 2.95 0.46 0.076 271. BD*( 2) C 4 - C 5 /124. RY*( 4) C 5 0.99 0.62 0.051 278. BD*( 2) C 8 - O 11 /173. RY*( 4) C 8 0.98 2.57 0.127 278. BD*( 2) C 8 - O 11 /181. RY*( 12) C 8 1.07 0.84 0.076 278. BD*( 2) C 8 - O 11 /220. RY*( 2) O 11 0.56 1.12 0.064 278. BD*( 2) C 8 - O 11 /271. BD*( 2) C 4 - C 5 93.56 0.02 0.073 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H6O2) 1. BD ( 1) C 1 - C 2 1.97952 -0.71177 262(g),265(g),275(v),269(v) 144(v),77(v),78(v),143(v) 264(g),267(g) 2. BD ( 1) C 1 - C 6 1.97889 -0.71368 273(g),274(v),261(g),267(v) 122(v),55(v),56(v),275(g) 264(g),121(v) 3. BD ( 2) C 1 - C 6 1.64872 -0.26348 266(v),271(v),58(v),124(v) 4. BD ( 1) C 1 - H 15 1.97943 -0.52721 273(v),265(v),143(v),55(v) 262(g),147(v),261(g) 5. BD ( 1) C 2 - C 3 1.97955 -0.71269 268(g),261(g),272(v),264(v) 100(v),33(v),34(v),99(v) 269(g),267(g) 6. BD ( 2) C 2 - C 3 1.64492 -0.26473 271(v),263(v),35(v),101(v) 7. BD ( 1) C 2 - H 14 1.97980 -0.53008 268(v),262(v),77(v),33(v) 265(g),261(g),269(v) 8. BD ( 1) C 3 - C 4 1.97873 -0.71384 274(v),270(g),265(g),267(v) 121(v),55(v),56(v),272(g) 269(g) 9. BD ( 1) C 3 - H 13 1.97934 -0.52786 270(v),261(v),99(v),55(v) 103(v),268(g),265(g) 10. BD ( 1) C 4 - C 5 1.97464 -0.71118 273(g),268(g),269(v),275(v) 277(v),77(v),78(v),274(g) 272(g),143(v),146(v),177(v) 170(v) 11. BD ( 2) C 4 - C 5 1.64116 -0.26552 278(v),263(v),266(v),145(v) 79(v),174(v) 12. BD ( 1) C 4 - H 12 1.97820 -0.52752 273(v),265(v),77(v),121(v) 126(v),268(g),270(g),269(v) 13. BD ( 1) C 5 - C 6 1.97256 -0.70669 270(g),262(g),272(v),264(v) 276(v),170(v),274(g),34(v) 33(v),99(v),275(g) 14. BD ( 1) C 5 - C 8 1.97453 -0.67911 262(v),268(v),270(g),279(v) 277(g),143(v),273(g),99(v) 219(v) 15. BD ( 1) C 6 - H 7 1.97784 -0.52280 270(v),261(v),121(v),33(v) 262(g),273(g),264(v) 16. BD ( 1) C 8 - O 9 1.99514 -0.93705 273(v),122(v) 17. BD ( 1) C 8 - O 11 1.99525 -1.09559 274(g),170(g),122(v),270(v) 18. BD ( 2) C 8 - O 11 1.98443 -0.39475 271(v),278(g),193(v) 19. BD ( 1) O 9 - H 10 1.98721 -0.76215 274(v),277(v),170(v),176(v) 20. CR ( 1) C 1 1.99915 -10.04302 56(v),144(v),273(v),265(v) 21. CR ( 1) C 2 1.99915 -10.04754 34(v),78(v),268(v),262(v) 22. CR ( 1) C 3 1.99915 -10.04359 100(v),56(v),270(v),261(v) 23. CR ( 1) C 4 1.99908 -10.04452 122(v),78(v),273(v),265(v) 274(v) 24. CR ( 1) C 5 1.99889 -10.05659 144(v),100(v),171(v),176(v) 262(v),268(v),277(v),273(g) 25. CR ( 1) C 6 1.99908 -10.04206 34(v),122(v),121(v),270(v) 261(v),274(v) 26. CR ( 1) C 8 1.99930 -10.19652 121(v),270(v),276(g) 27. CR ( 1) O 9 1.99975 -18.96754 171(v),170(v),172(v),214(v) 28. CR ( 1) O 11 1.99974 -18.85229 170(v),274(v) 29. LP ( 1) O 9 1.97899 -0.64212 277(v),170(v),172(v),171(v) 216(v) 30. LP ( 2) O 9 1.83283 -0.34933 278(v),173(v),215(v),181(v) 31. LP ( 1) O 11 1.98000 -0.70906 170(v),274(v),276(v),190(v) 171(v),221(g) 32. LP ( 2) O 11 1.85274 -0.27687 276(v),274(v),171(v),172(v) 183(v),195(r) 33. RY*( 1) C 1 0.00636 1.25926 34. RY*( 2) C 1 0.00216 1.32653 35. RY*( 3) C 1 0.00083 0.44019 36. RY*( 4) C 1 0.00073 1.70739 37. RY*( 5) C 1 0.00057 1.87215 38. RY*( 6) C 1 0.00033 2.88070 39. RY*( 7) C 1 0.00016 2.66869 40. RY*( 8) C 1 0.00011 1.71594 41. RY*( 9) C 1 0.00007 1.46657 42. RY*( 10) C 1 0.00004 3.21734 43. RY*( 11) C 1 0.00003 1.36536 44. RY*( 12) C 1 0.00000 2.65695 45. RY*( 13) C 1 0.00000 20.07943 46. RY*( 14) C 1 0.00001 2.20693 47. RY*( 15) C 1 0.00000 1.10585 48. RY*( 16) C 1 0.00000 3.28100 49. RY*( 17) C 1 0.00001 1.01648 50. RY*( 18) C 1 0.00001 3.07916 51. RY*( 19) C 1 0.00001 2.12270 52. RY*( 20) C 1 0.00001 2.46283 53. RY*( 21) C 1 0.00000 0.55556 54. RY*( 22) C 1 0.00000 3.32172 55. RY*( 1) C 2 0.00657 1.24303 56. RY*( 2) C 2 0.00219 1.33427 57. RY*( 3) C 2 0.00099 1.64665 58. RY*( 4) C 2 0.00077 0.45928 59. RY*( 5) C 2 0.00070 1.36957 60. RY*( 6) C 2 0.00038 2.97777 61. RY*( 7) C 2 0.00016 2.59959 62. RY*( 8) C 2 0.00012 1.27430 63. RY*( 9) C 2 0.00005 2.87170 64. RY*( 10) C 2 0.00004 2.00478 65. RY*( 11) C 2 0.00001 1.80286 66. RY*( 12) C 2 0.00001 2.80536 67. RY*( 13) C 2 0.00000 0.36656 68. RY*( 14) C 2 0.00000 20.23853 69. RY*( 15) C 2 0.00000 0.87690 70. RY*( 16) C 2 0.00000 1.46092 71. RY*( 17) C 2 0.00000 1.23078 72. RY*( 18) C 2 0.00000 2.98434 73. RY*( 19) C 2 0.00001 3.15126 74. RY*( 20) C 2 0.00000 2.81825 75. RY*( 21) C 2 0.00000 2.76912 76. RY*( 22) C 2 0.00000 3.42685 77. RY*( 1) C 3 0.00647 1.25556 78. RY*( 2) C 3 0.00215 1.32024 79. RY*( 3) C 3 0.00088 0.45108 80. RY*( 4) C 3 0.00075 1.74796 81. RY*( 5) C 3 0.00058 1.79983 82. RY*( 6) C 3 0.00033 2.97638 83. RY*( 7) C 3 0.00017 2.68311 84. RY*( 8) C 3 0.00011 1.59249 85. RY*( 9) C 3 0.00007 1.48815 86. RY*( 10) C 3 0.00004 2.94770 87. RY*( 11) C 3 0.00003 1.11878 88. RY*( 12) C 3 0.00001 2.98381 89. RY*( 13) C 3 0.00001 1.97894 90. RY*( 14) C 3 0.00001 2.27741 91. RY*( 15) C 3 0.00002 3.21278 92. RY*( 16) C 3 0.00000 3.08288 93. RY*( 17) C 3 0.00000 2.76104 94. RY*( 18) C 3 0.00001 1.93115 95. RY*( 19) C 3 0.00000 18.99710 96. RY*( 20) C 3 0.00000 0.63011 97. RY*( 21) C 3 0.00000 1.25688 98. RY*( 22) C 3 0.00000 3.28180 99. RY*( 1) C 4 0.00666 1.28035 100. RY*( 2) C 4 0.00241 1.18287 101. RY*( 3) C 4 0.00105 0.47967 102. RY*( 4) C 4 0.00088 1.81358 103. RY*( 5) C 4 0.00068 1.57669 104. RY*( 6) C 4 0.00041 2.82886 105. RY*( 7) C 4 0.00035 1.80309 106. RY*( 8) C 4 0.00017 1.68177 107. RY*( 9) C 4 0.00014 1.83317 108. RY*( 10) C 4 0.00011 0.96633 109. RY*( 11) C 4 0.00011 1.84840 110. RY*( 12) C 4 0.00005 3.70613 111. RY*( 13) C 4 0.00004 2.54397 112. RY*( 14) C 4 0.00002 0.82641 113. RY*( 15) C 4 0.00000 19.75475 114. RY*( 16) C 4 0.00001 1.92781 115. RY*( 17) C 4 0.00000 2.79845 116. RY*( 18) C 4 0.00000 1.23731 117. RY*( 19) C 4 0.00001 3.08503 118. RY*( 20) C 4 0.00000 3.22016 119. RY*( 21) C 4 0.00001 2.69779 120. RY*( 22) C 4 0.00000 3.41653 121. RY*( 1) C 5 0.00716 1.34845 122. RY*( 2) C 5 0.00572 1.30301 123. RY*( 3) C 5 0.00105 2.16892 124. RY*( 4) C 5 0.00087 0.64081 125. RY*( 5) C 5 0.00076 1.69205 126. RY*( 6) C 5 0.00067 2.58539 127. RY*( 7) C 5 0.00051 2.19003 128. RY*( 8) C 5 0.00040 1.40716 129. RY*( 9) C 5 0.00023 2.20597 130. RY*( 10) C 5 0.00016 2.01320 131. RY*( 11) C 5 0.00015 3.51468 132. RY*( 12) C 5 0.00011 2.49677 133. RY*( 13) C 5 0.00008 2.20837 134. RY*( 14) C 5 0.00006 2.34019 135. RY*( 15) C 5 0.00004 3.02919 136. RY*( 16) C 5 0.00003 2.93681 137. RY*( 17) C 5 0.00002 1.30851 138. RY*( 18) C 5 0.00000 2.23030 139. RY*( 19) C 5 0.00000 2.67581 140. RY*( 20) C 5 0.00000 19.60142 141. RY*( 21) C 5 0.00000 0.60246 142. RY*( 22) C 5 0.00000 3.38481 143. RY*( 1) C 6 0.00692 1.29223 144. RY*( 2) C 6 0.00250 1.07580 145. RY*( 3) C 6 0.00099 0.46920 146. RY*( 4) C 6 0.00092 1.77806 147. RY*( 5) C 6 0.00064 2.29362 148. RY*( 6) C 6 0.00039 2.84120 149. RY*( 7) C 6 0.00031 1.51825 150. RY*( 8) C 6 0.00017 1.45873 151. RY*( 9) C 6 0.00014 2.23208 152. RY*( 10) C 6 0.00009 1.89530 153. RY*( 11) C 6 0.00009 0.99309 154. RY*( 12) C 6 0.00006 3.44319 155. RY*( 13) C 6 0.00003 1.08279 156. RY*( 14) C 6 0.00004 2.10965 157. RY*( 15) C 6 0.00000 2.88980 158. RY*( 16) C 6 0.00001 2.67260 159. RY*( 17) C 6 0.00000 2.71669 160. RY*( 18) C 6 0.00000 1.52099 161. RY*( 19) C 6 0.00000 2.73964 162. RY*( 20) C 6 0.00001 2.29117 163. RY*( 21) C 6 0.00000 19.83404 164. RY*( 22) C 6 0.00000 3.48947 165. RY*( 1) H 7 0.00074 1.27224 166. RY*( 2) H 7 0.00019 1.92943 167. RY*( 3) H 7 0.00017 2.11251 168. RY*( 4) H 7 0.00007 2.60785 169. RY*( 5) H 7 0.00004 2.53208 170. RY*( 1) C 8 0.01792 1.22805 171. RY*( 2) C 8 0.00654 1.60297 172. RY*( 3) C 8 0.00233 2.08310 173. RY*( 4) C 8 0.00213 2.56675 174. RY*( 5) C 8 0.00105 1.83583 175. RY*( 6) C 8 0.00081 2.58591 176. RY*( 7) C 8 0.00076 1.21505 177. RY*( 8) C 8 0.00026 3.13987 178. RY*( 9) C 8 0.00013 3.44053 179. RY*( 10) C 8 0.00005 1.86452 180. RY*( 11) C 8 0.00004 15.40457 181. RY*( 12) C 8 0.00003 0.83292 182. RY*( 13) C 8 0.00001 4.93465 183. RY*( 14) C 8 0.00001 1.51703 184. RY*( 15) C 8 0.00001 2.46547 185. RY*( 16) C 8 0.00000 2.67039 186. RY*( 17) C 8 0.00000 0.31944 187. RY*( 18) C 8 0.00000 2.87567 188. RY*( 19) C 8 0.00000 2.74128 189. RY*( 20) C 8 0.00000 3.14469 190. RY*( 21) C 8 0.00001 1.92850 191. RY*( 22) C 8 0.00000 5.14738 192. RY*( 1) O 9 0.00195 1.01013 193. RY*( 2) O 9 0.00084 0.79278 194. RY*( 3) O 9 0.00082 1.33976 195. RY*( 4) O 9 0.00024 1.12352 196. RY*( 5) O 9 0.00020 1.51060 197. RY*( 6) O 9 0.00012 2.06541 198. RY*( 7) O 9 0.00006 1.87092 199. RY*( 8) O 9 0.00003 2.87320 200. RY*( 9) O 9 0.00002 1.06115 201. RY*( 10) O 9 0.00001 1.77282 202. RY*( 11) O 9 0.00000 2.14627 203. RY*( 12) O 9 0.00000 4.87679 204. RY*( 13) O 9 0.00000 4.52715 205. RY*( 14) O 9 0.00000 6.50300 206. RY*( 15) O 9 0.00000 1.45225 207. RY*( 16) O 9 0.00000 6.50023 208. RY*( 17) O 9 0.00000 49.15875 209. RY*( 18) O 9 0.00000 6.43824 210. RY*( 19) O 9 0.00001 1.25174 211. RY*( 20) O 9 0.00000 5.76000 212. RY*( 21) O 9 0.00000 5.26542 213. RY*( 22) O 9 0.00000 6.78052 214. RY*( 1) H 10 0.00156 1.54367 215. RY*( 2) H 10 0.00060 1.87809 216. RY*( 3) H 10 0.00052 1.49164 217. RY*( 4) H 10 0.00026 2.13651 218. RY*( 5) H 10 0.00002 2.62210 219. RY*( 1) O 11 0.00365 1.09737 220. RY*( 2) O 11 0.00057 1.11035 221. RY*( 3) O 11 0.00032 1.27553 222. RY*( 4) O 11 0.00024 1.57145 223. RY*( 5) O 11 0.00019 1.57955 224. RY*( 6) O 11 0.00017 1.26564 225. RY*( 7) O 11 0.00015 2.29685 226. RY*( 8) O 11 0.00008 1.59954 227. RY*( 9) O 11 0.00004 2.18882 228. RY*( 10) O 11 0.00002 1.09458 229. RY*( 11) O 11 0.00001 1.47446 230. RY*( 12) O 11 0.00000 4.97504 231. RY*( 13) O 11 0.00001 1.49135 232. RY*( 14) O 11 0.00000 6.73497 233. RY*( 15) O 11 0.00000 1.55626 234. RY*( 16) O 11 0.00000 6.41212 235. RY*( 17) O 11 0.00000 4.68774 236. RY*( 18) O 11 0.00000 6.42023 237. RY*( 19) O 11 0.00000 4.41519 238. RY*( 20) O 11 0.00000 6.52167 239. RY*( 21) O 11 0.00000 49.52907 240. RY*( 22) O 11 0.00000 6.71366 241. RY*( 1) H 12 0.00062 1.28596 242. RY*( 2) H 12 0.00020 1.92573 243. RY*( 3) H 12 0.00018 2.03456 244. RY*( 4) H 12 0.00006 2.61839 245. RY*( 5) H 12 0.00004 2.59420 246. RY*( 1) H 13 0.00050 1.14204 247. RY*( 2) H 13 0.00020 1.90669 248. RY*( 3) H 13 0.00016 2.14558 249. RY*( 4) H 13 0.00005 2.58136 250. RY*( 5) H 13 0.00004 2.61678 251. RY*( 1) H 14 0.00046 1.14422 252. RY*( 2) H 14 0.00019 1.90293 253. RY*( 3) H 14 0.00016 2.14837 254. RY*( 4) H 14 0.00005 2.54065 255. RY*( 5) H 14 0.00004 2.60329 256. RY*( 1) H 15 0.00049 1.13998 257. RY*( 2) H 15 0.00020 1.90801 258. RY*( 3) H 15 0.00016 2.14320 259. RY*( 4) H 15 0.00005 2.54733 260. RY*( 5) H 15 0.00004 2.65144 261. BD*( 1) C 1 - C 2 0.01650 0.55702 262. BD*( 1) C 1 - C 6 0.01503 0.56709 263. BD*( 2) C 1 - C 6 0.29370 0.02073 271(v),266(v),35(g),145(g) 264. BD*( 1) C 1 - H 15 0.01414 0.42409 265. BD*( 1) C 2 - C 3 0.01635 0.55789 266. BD*( 2) C 2 - C 3 0.32195 0.01645 271(v),263(v),79(g),58(g) 67(g) 267. BD*( 1) C 2 - H 14 0.01383 0.42287 268. BD*( 1) C 3 - C 4 0.01573 0.56389 269. BD*( 1) C 3 - H 13 0.01405 0.42293 270. BD*( 1) C 4 - C 5 0.02288 0.55109 271. BD*( 2) C 4 - C 5 0.37140 0.01647 266(v),263(v),278(v),101(g) 124(g) 272. BD*( 1) C 4 - H 12 0.01337 0.43135 273. BD*( 1) C 5 - C 6 0.02165 0.55296 274. BD*( 1) C 5 - C 8 0.06605 0.41310 275. BD*( 1) C 6 - H 7 0.01404 0.43398 276. BD*( 1) C 8 - O 9 0.09819 0.32266 277. BD*( 1) C 8 - O 11 0.01850 0.60226 278. BD*( 2) C 8 - O 11 0.24579 -0.00585 271(v),181(g),173(g),220(g) 279. BD*( 1) O 9 - H 10 0.00971 0.37665 ------------------------------- Total Lewis 62.26771 ( 97.2933%) Valence non-Lewis 1.60285 ( 2.5044%) Rydberg non-Lewis 0.12945 ( 0.2023%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C7H6O2\ESSELMAN\24-May-20 25\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C7H6O2 ben zoic acid\\0,1\C\C,1,1.392841345\C,2,1.391931175,1,120.1274627\C,3,1.3 89085971,2,120.0910312,1,0.,0\C,4,1.397309346,3,119.8828748,2,0.,0\C,1 ,1.387509728,2,119.9867903,3,0.,0\H,6,1.082231364,1,121.1857297,2,180. ,0\C,5,1.484890084,6,118.0457956,1,180.,0\O,8,1.357771793,5,113.242667 ,6,180.,0\H,9,0.969426655,8,106.2210269,5,180.,0\O,8,1.208172885,5,124 .9866539,6,0.,0\H,4,1.081361405,5,119.6891217,6,180.,0\H,3,1.083246213 ,4,119.8330438,5,180.,0\H,2,1.083679921,1,119.9490129,6,180.,0\H,1,1.0 83213506,2,120.0993814,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A'\H F=-420.9589151\RMSD=8.810e-09\Dipole=-0.2902782,0.,0.7879179\Quadrupol e=6.2277834,-3.4093085,-2.818475,0.,0.4590506,0.\PG=CS [SG(C7H6O2)]\\@ The archive entry for this job was punched. THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 5 minutes 5.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.6 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 10:33:17 2025.