Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199107/Gau-1593070.inp" -scrdir="/scratch/webmo-1704971/199107/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1593071. 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 1-Jan-2025 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------------------ C9H8O3 methyl 4-formylbenzoate conformer 1 ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 C 7 B11 6 A10 5 D9 0 O 12 B12 7 A11 6 D10 0 H 12 B13 7 A12 6 D11 0 H 6 B14 7 A13 8 D12 0 H 5 B15 6 A14 7 D13 0 O 3 B16 4 A15 5 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.43927 B2 1.34681 B3 1.49345 B4 1.39542 B5 1.38676 B6 1.3962 B7 1.39829 B8 1.40037 B9 1.0811 B10 1.08276 B11 1.48159 B12 1.20891 B13 1.10973 B14 1.08475 B15 1.08195 B16 1.20823 B17 1.08674 B18 1.08946 B19 1.08946 A1 115.54916 A2 112.51567 A3 117.74203 A4 119.84061 A5 120.2602 A6 119.83747 A7 120.00461 A8 119.54231 A9 121.15606 A10 119.4687 A11 124.70622 A12 114.72111 A13 119.63596 A14 121.32408 A15 124.10003 A16 105.44736 A17 110.3106 A18 110.3106 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 180. D10 180. D11 0. D12 180. D13 180. D14 0. D15 180. D16 -60.38184 D17 60.38184 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.439266 3 6 0 1.215112 0.000000 2.020125 4 6 0 1.136079 0.000000 3.511481 5 6 0 2.334997 0.000000 4.225486 6 6 0 2.312370 0.000000 5.612065 7 6 0 1.095087 0.000000 6.295878 8 6 0 -0.105526 0.000000 5.579111 9 6 0 -0.086096 0.000000 4.195087 10 1 0 -1.010458 0.000000 3.634439 11 1 0 -1.039886 0.000000 6.126240 12 6 0 1.091379 0.000000 7.777464 13 8 0 0.095836 0.000000 8.463290 14 1 0 2.098241 0.000000 8.244077 15 1 0 3.241802 0.000000 6.171380 16 1 0 3.268296 0.000000 3.678160 17 8 0 2.250045 0.000000 1.396637 18 1 0 -1.047483 0.000000 -0.289456 19 1 0 0.504952 0.888220 -0.378160 20 1 0 0.504952 -0.888220 -0.378160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439266 0.000000 3 C 2.357414 1.346809 0.000000 4 C 3.690687 2.363208 1.493449 0.000000 5 C 4.827726 3.635276 2.473411 1.395424 0.000000 6 C 6.069788 4.770671 3.755797 2.407512 1.386764 7 C 6.390407 4.978544 4.277438 2.784699 2.413276 8 C 5.580109 4.141190 3.796112 2.411779 2.790780 9 C 4.195971 2.757166 2.534483 1.400367 2.421283 10 H 3.772290 2.416570 2.749395 2.150056 3.397264 11 H 6.213870 4.800947 4.684570 3.401733 3.873332 12 C 7.853665 6.431475 5.758669 4.266217 3.763394 13 O 8.463832 7.024678 6.539660 5.059893 4.792997 14 H 8.506904 7.120960 6.286295 4.829412 4.025559 15 H 6.971026 5.736042 4.619566 3.392511 2.146811 16 H 4.920428 3.961616 2.639061 2.138722 1.081948 17 O 2.648263 2.250448 1.208231 2.390289 2.830124 18 H 1.086741 2.021312 3.233187 4.383499 5.641442 19 H 1.089457 2.084934 2.654248 4.039377 5.033047 20 H 1.089457 2.084934 2.654248 4.039377 5.033047 6 7 8 9 10 6 C 0.000000 7 C 1.396201 0.000000 8 C 2.418120 1.398294 0.000000 9 C 2.785760 2.410086 1.384160 0.000000 10 H 3.866806 3.393609 2.144913 1.081098 0.000000 11 H 3.391459 2.141702 1.082764 2.153849 2.491975 12 C 2.485915 1.481591 2.503065 3.770924 4.645684 13 O 3.611441 2.386666 2.891199 4.272078 4.953957 14 H 2.640708 2.191300 3.458126 4.600613 5.559926 15 H 1.084747 2.150322 3.399321 3.870482 4.951543 16 H 2.157263 3.402247 3.872504 3.393988 4.278977 17 O 4.215888 5.033536 4.800188 3.645391 3.954571 18 H 6.790917 6.925117 5.943683 4.586436 3.924070 19 H 6.319691 6.758697 6.053983 4.696048 4.380223 20 H 6.319691 6.758697 6.053983 4.696048 4.380223 11 12 13 14 15 11 H 0.000000 12 C 2.696077 0.000000 13 O 2.598397 1.208909 0.000000 14 H 3.785905 1.109730 2.014369 0.000000 15 H 4.281926 2.683994 3.892294 2.367235 0.000000 16 H 4.955151 4.641472 5.741251 4.713451 2.493361 17 O 5.761318 6.485172 7.387705 6.849122 4.876653 18 H 6.415701 8.345654 8.827103 9.094876 7.755022 19 H 6.744085 8.224782 8.895367 8.813086 7.153723 20 H 6.744085 8.224782 8.895367 8.813086 7.153723 16 17 18 19 20 16 H 0.000000 17 O 2.498435 0.000000 18 H 5.862416 3.703593 0.000000 19 H 4.987859 2.642762 1.790770 0.000000 20 H 4.987859 2.642762 1.790770 1.776440 0.000000 Stoichiometry C9H8O3 Framework group CS[SG(C9H6O3),X(H2)] Deg. of freedom 36 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.272070 3.533768 -0.000000 2 8 0 -1.778182 2.181895 -0.000000 3 6 0 -0.437529 2.053275 -0.000000 4 6 0 0.000000 0.625354 0.000000 5 6 0 1.371132 0.366116 0.000000 6 6 0 1.825687 -0.944034 0.000000 7 6 0 0.916971 -2.004040 0.000000 8 6 0 -0.456701 -1.742789 -0.000000 9 6 0 -0.913382 -0.436136 -0.000000 10 1 0 -1.974005 -0.226728 -0.000000 11 1 0 -1.146578 -2.577324 -0.000000 12 6 0 1.421898 -3.396936 0.000000 13 8 0 0.722148 -4.382741 0.000000 14 1 0 2.527743 -3.489708 0.000000 15 1 0 2.890614 -1.150450 0.000000 16 1 0 2.059944 1.200472 0.000000 17 8 0 0.320611 2.994044 0.000000 18 1 0 -3.355277 3.446202 -0.000000 19 1 0 -1.927546 4.062242 0.888220 20 1 0 -1.927546 4.062242 -0.888220 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0988645 0.4379505 0.3846496 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 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 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 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 **** 13 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 **** 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 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 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 **** 18 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 **** 19 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 **** 20 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 288 symmetry adapted cartesian basis functions of A' symmetry. There are 108 symmetry adapted cartesian basis functions of A" symmetry. There are 264 symmetry adapted basis functions of A' symmetry. There are 108 symmetry adapted basis functions of A" symmetry. 372 basis functions, 568 primitive gaussians, 396 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 638.2041348338 Hartrees. NAtoms= 20 NActive= 20 NUniq= 19 SFac= 1.11D+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= 372 RedAO= T EigKep= 1.74D-06 NBF= 264 108 NBsUse= 371 1.00D-06 EigRej= 8.26D-07 NBFU= 263 108 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (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) = -573.629016633 A.U. after 14 cycles NFock= 14 Conv=0.82D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (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 -- -19.18633 -19.13408 -19.12564 -10.31770 -10.27253 Alpha occ. eigenvalues -- -10.23682 -10.21558 -10.20767 -10.20666 -10.20348 Alpha occ. eigenvalues -- -10.20253 -10.20146 -1.12580 -1.06370 -1.03757 Alpha occ. eigenvalues -- -0.89386 -0.80812 -0.77994 -0.74799 -0.68093 Alpha occ. eigenvalues -- -0.64191 -0.60488 -0.58464 -0.55519 -0.52214 Alpha occ. eigenvalues -- -0.50187 -0.49519 -0.48035 -0.47244 -0.45355 Alpha occ. eigenvalues -- -0.44770 -0.44234 -0.43202 -0.41910 -0.40271 Alpha occ. eigenvalues -- -0.38297 -0.37990 -0.36911 -0.32642 -0.30001 Alpha occ. eigenvalues -- -0.28823 -0.28448 -0.27636 Alpha virt. eigenvalues -- -0.09961 -0.04068 -0.02258 -0.00354 0.00520 Alpha virt. eigenvalues -- 0.01601 0.02781 0.02831 0.03582 0.03676 Alpha virt. eigenvalues -- 0.04202 0.05262 0.05884 0.06637 0.07283 Alpha virt. eigenvalues -- 0.07432 0.08246 0.08850 0.09098 0.11585 Alpha virt. eigenvalues -- 0.11776 0.12340 0.12918 0.13081 0.13852 Alpha virt. eigenvalues -- 0.14072 0.14341 0.14652 0.14950 0.15198 Alpha virt. eigenvalues -- 0.15978 0.17063 0.17915 0.18477 0.18980 Alpha virt. eigenvalues -- 0.19153 0.19333 0.19763 0.20699 0.21171 Alpha virt. eigenvalues -- 0.21350 0.22209 0.22902 0.23215 0.23895 Alpha virt. eigenvalues -- 0.24542 0.24561 0.25578 0.26965 0.27047 Alpha virt. eigenvalues -- 0.27944 0.28059 0.28866 0.29127 0.29544 Alpha virt. eigenvalues -- 0.29648 0.31549 0.31944 0.32264 0.33374 Alpha virt. eigenvalues -- 0.33934 0.34128 0.35728 0.37147 0.39048 Alpha virt. eigenvalues -- 0.40067 0.41292 0.41622 0.44860 0.45196 Alpha virt. eigenvalues -- 0.45444 0.46413 0.46993 0.49221 0.50099 Alpha virt. eigenvalues -- 0.50440 0.50591 0.51960 0.52174 0.53026 Alpha virt. eigenvalues -- 0.53982 0.55675 0.56088 0.56958 0.57238 Alpha virt. eigenvalues -- 0.58309 0.58869 0.58941 0.61163 0.61584 Alpha virt. eigenvalues -- 0.62188 0.63260 0.64109 0.65252 0.66573 Alpha virt. eigenvalues -- 0.66938 0.67807 0.68469 0.68568 0.69898 Alpha virt. eigenvalues -- 0.71047 0.71685 0.72251 0.73560 0.73919 Alpha virt. eigenvalues -- 0.76010 0.76589 0.77395 0.79870 0.81308 Alpha virt. eigenvalues -- 0.82329 0.82441 0.82878 0.83876 0.84703 Alpha virt. eigenvalues -- 0.85883 0.87750 0.88711 0.89680 0.92343 Alpha virt. eigenvalues -- 0.92418 0.94640 0.96407 0.98836 1.00648 Alpha virt. eigenvalues -- 1.01095 1.04819 1.05790 1.06773 1.07420 Alpha virt. eigenvalues -- 1.08139 1.08799 1.10278 1.10740 1.13166 Alpha virt. eigenvalues -- 1.13897 1.14483 1.15864 1.15977 1.16947 Alpha virt. eigenvalues -- 1.19563 1.22400 1.22411 1.23062 1.23583 Alpha virt. eigenvalues -- 1.25381 1.27619 1.27718 1.29208 1.31663 Alpha virt. eigenvalues -- 1.32382 1.32792 1.33501 1.37961 1.41063 Alpha virt. eigenvalues -- 1.42383 1.42866 1.43916 1.44684 1.48414 Alpha virt. eigenvalues -- 1.51517 1.52386 1.52880 1.53313 1.57695 Alpha virt. eigenvalues -- 1.59226 1.61137 1.61519 1.64461 1.65544 Alpha virt. eigenvalues -- 1.69410 1.71782 1.75741 1.75845 1.76257 Alpha virt. eigenvalues -- 1.76479 1.78111 1.81358 1.81827 1.86315 Alpha virt. eigenvalues -- 1.87655 1.89300 1.89388 1.95102 1.95331 Alpha virt. eigenvalues -- 1.97839 1.98749 2.04824 2.09474 2.11903 Alpha virt. eigenvalues -- 2.14506 2.14779 2.17225 2.20312 2.22110 Alpha virt. eigenvalues -- 2.28302 2.29523 2.31479 2.33042 2.37486 Alpha virt. eigenvalues -- 2.40369 2.46964 2.49156 2.52048 2.55535 Alpha virt. eigenvalues -- 2.56632 2.62372 2.62544 2.63194 2.65226 Alpha virt. eigenvalues -- 2.68044 2.68695 2.71657 2.71826 2.74214 Alpha virt. eigenvalues -- 2.75536 2.75718 2.76369 2.80730 2.85802 Alpha virt. eigenvalues -- 2.85815 2.86944 2.90051 2.93122 2.99580 Alpha virt. eigenvalues -- 3.03407 3.04446 3.08273 3.08414 3.09243 Alpha virt. eigenvalues -- 3.10236 3.10691 3.13556 3.14295 3.14482 Alpha virt. eigenvalues -- 3.23306 3.23601 3.26755 3.28188 3.28728 Alpha virt. eigenvalues -- 3.30295 3.30434 3.34312 3.35737 3.37207 Alpha virt. eigenvalues -- 3.38851 3.39089 3.39537 3.40522 3.44390 Alpha virt. eigenvalues -- 3.46637 3.49223 3.50479 3.50925 3.52082 Alpha virt. eigenvalues -- 3.53640 3.55938 3.57015 3.57774 3.61050 Alpha virt. eigenvalues -- 3.61405 3.61619 3.62372 3.64719 3.68352 Alpha virt. eigenvalues -- 3.69296 3.72929 3.76595 3.79522 3.82671 Alpha virt. eigenvalues -- 3.84176 3.85660 3.87561 3.90450 3.94707 Alpha virt. eigenvalues -- 3.96706 3.99387 4.01884 4.04150 4.09018 Alpha virt. eigenvalues -- 4.10786 4.14429 4.16809 4.17214 4.18901 Alpha virt. eigenvalues -- 4.24099 4.52639 4.62034 4.65286 4.79836 Alpha virt. eigenvalues -- 4.91592 4.97443 5.02874 5.05500 5.22873 Alpha virt. eigenvalues -- 5.29487 5.31700 5.44013 5.81536 6.03748 Alpha virt. eigenvalues -- 6.11303 6.75941 6.78058 6.85081 6.89273 Alpha virt. eigenvalues -- 6.91845 6.99369 7.00251 7.04569 7.10316 Alpha virt. eigenvalues -- 7.20538 7.22361 7.24183 7.27902 7.44971 Alpha virt. eigenvalues -- 7.50772 23.71789 23.93038 23.98827 24.00241 Alpha virt. eigenvalues -- 24.03831 24.14667 24.15801 24.16471 24.20956 Alpha virt. eigenvalues -- 49.97578 49.99044 50.06139 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.18633 -19.13408 -19.12564 -10.31770 -10.27253 1 1 C 1S 0.00002 0.00000 0.00001 -0.00004 -0.00000 2 2S -0.00010 -0.00000 -0.00002 0.00000 -0.00000 3 2PX -0.00011 0.00000 -0.00000 0.00004 0.00000 4 2PY 0.00008 -0.00000 0.00002 0.00009 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00020 0.00004 0.00004 -0.00053 -0.00002 7 3PX 0.00087 0.00001 0.00021 -0.00048 -0.00001 8 3PY -0.00112 0.00001 -0.00017 -0.00018 -0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00990 -0.00031 0.00442 0.00207 0.00016 11 4PX 0.00259 -0.00003 0.00077 0.00007 0.00006 12 4PY -0.00388 0.00009 -0.00170 -0.00111 0.00005 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S 0.00047 -0.00217 0.00079 0.01551 -0.00001 15 5PX 0.00004 -0.00052 0.00038 0.00361 -0.00014 16 5PY 0.00022 0.00033 -0.00016 -0.00351 -0.00031 17 5PZ 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.00000 359 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 360 4PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 361 19 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00001 362 2S 0.00000 0.00000 -0.00000 0.00001 -0.00066 363 3S 0.00002 -0.00000 -0.00000 0.00000 -0.00161 364 4PX 0.00000 -0.00000 0.00000 0.00000 0.00005 365 4PY 0.00000 0.00000 -0.00000 0.00000 -0.00000 366 4PZ -0.00000 0.00000 -0.00000 0.00000 -0.00001 367 20 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00001 368 2S 0.00000 0.00000 -0.00000 0.00001 -0.00066 369 3S 0.00002 -0.00000 -0.00000 0.00000 -0.00161 370 4PX 0.00000 -0.00000 0.00000 0.00000 0.00005 371 4PY 0.00000 0.00000 -0.00000 0.00000 -0.00000 372 4PZ -0.00000 0.00000 -0.00000 0.00000 -0.00001 356 357 358 359 360 356 2S 0.16606 357 3S 0.04158 0.02235 358 4PX 0.00000 0.00000 0.00160 359 4PY 0.00000 0.00000 0.00000 0.00011 360 4PZ 0.00000 0.00000 0.00000 0.00000 0.00031 361 19 H 1S -0.00067 -0.00218 -0.00000 0.00001 0.00003 362 2S -0.00495 -0.00818 -0.00007 0.00008 0.00030 363 3S -0.00611 -0.00451 -0.00017 0.00002 0.00013 364 4PX 0.00046 0.00011 0.00003 0.00000 0.00001 365 4PY -0.00002 -0.00003 0.00000 0.00000 0.00001 366 4PZ -0.00015 -0.00017 0.00000 0.00000 0.00000 367 20 H 1S -0.00067 -0.00218 -0.00000 0.00001 0.00003 368 2S -0.00495 -0.00818 -0.00007 0.00008 0.00030 369 3S -0.00611 -0.00451 -0.00017 0.00002 0.00013 370 4PX 0.00046 0.00011 0.00003 0.00000 0.00001 371 4PY -0.00002 -0.00003 0.00000 0.00000 0.00001 372 4PZ -0.00015 -0.00017 0.00000 0.00000 0.00000 361 362 363 364 365 361 19 H 1S 0.08348 362 2S 0.08139 0.16034 363 3S 0.01293 0.03935 0.02303 364 4PX 0.00000 0.00000 0.00000 0.00041 365 4PY 0.00000 0.00000 0.00000 0.00000 0.00055 366 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 367 20 H 1S -0.00001 -0.00065 -0.00219 -0.00000 0.00000 368 2S -0.00065 -0.00458 -0.00843 -0.00000 0.00000 369 3S -0.00219 -0.00843 -0.00716 -0.00000 0.00000 370 4PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 371 4PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 372 4PZ 0.00004 0.00037 -0.00008 0.00000 0.00000 366 367 368 369 370 366 4PZ 0.00107 367 20 H 1S 0.00004 0.08348 368 2S 0.00037 0.08139 0.16034 369 3S -0.00008 0.01293 0.03935 0.02303 370 4PX 0.00000 0.00000 0.00000 0.00000 0.00041 371 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 372 4PZ 0.00007 0.00000 0.00000 0.00000 0.00000 371 372 371 4PY 0.00055 372 4PZ 0.00000 0.00107 Gross orbital populations: 1 1 1 C 1S 1.10332 2 2S 0.88523 3 2PX 0.22956 4 2PY 0.17264 5 2PZ 0.24028 6 3S 0.75967 7 3PX 0.49816 8 3PY 0.39677 9 3PZ 0.52367 10 4S 0.40739 11 4PX 0.28708 12 4PY 0.13114 13 4PZ 0.32927 14 5S 0.02497 15 5PX 0.01277 16 5PY -0.00325 17 5PZ 0.01158 18 6D 0 0.00368 19 6D+1 0.00120 20 6D-1 0.00474 21 6D+2 0.00548 22 6D-2 0.00344 23 7D 0 0.00672 24 7D+1 0.00384 25 7D-1 0.02473 26 7D+2 0.01632 27 7D-2 0.01342 28 2 O 1S 1.08391 29 2S 0.90892 30 2PX 0.29996 31 2PY 0.31020 32 2PZ 0.36469 33 3S 0.99594 34 3PX 0.65135 35 3PY 0.66766 36 3PZ 0.74667 37 4S 0.89906 38 4PX 0.40841 39 4PY 0.47047 40 4PZ 0.59331 41 5S 0.02460 42 5PX -0.01806 43 5PY -0.00877 44 5PZ -0.00056 45 6D 0 0.00036 46 6D+1 0.00026 47 6D-1 0.00016 48 6D+2 0.00126 49 6D-2 0.00032 50 7D 0 0.00398 51 7D+1 0.00646 52 7D-1 0.00432 53 7D+2 0.01515 54 7D-2 0.00752 55 3 C 1S 1.10370 56 2S 0.88450 57 2PX 0.21328 58 2PY 0.25020 59 2PZ 0.15735 60 3S 0.78924 61 3PX 0.43636 62 3PY 0.51920 63 3PZ 0.37848 64 4S 0.09848 65 4PX -0.09829 66 4PY -0.00602 67 4PZ 0.22780 68 5S -0.20281 69 5PX 0.04555 70 5PY 0.03229 71 5PZ 0.05363 72 6D 0 0.00351 73 6D+1 0.00703 74 6D-1 0.00437 75 6D+2 0.02020 76 6D-2 0.01239 77 7D 0 0.00194 78 7D+1 0.04689 79 7D-1 0.03882 80 7D+2 0.12437 81 7D-2 0.06704 82 4 C 1S 1.10330 83 2S 0.88501 84 2PX 0.24586 85 2PY 0.22735 86 2PZ 0.17582 87 3S 0.78077 88 3PX 0.54093 89 3PY 0.52262 90 3PZ 0.43768 91 4S 0.30352 92 4PX 0.17769 93 4PY 0.14804 94 4PZ 0.31022 95 5S -0.29972 96 5PX -0.03698 97 5PY 0.09695 98 5PZ -0.03989 99 6D 0 0.00173 100 6D+1 0.00174 101 6D-1 0.00107 102 6D+2 0.00626 103 6D-2 0.00585 104 7D 0 0.00555 105 7D+1 0.02687 106 7D-1 0.01819 107 7D+2 0.03161 108 7D-2 0.01725 109 5 C 1S 1.10330 110 2S 0.88494 111 2PX 0.24145 112 2PY 0.24490 113 2PZ 0.16658 114 3S 0.78352 115 3PX 0.52660 116 3PY 0.52972 117 3PZ 0.40953 118 4S 0.39459 119 4PX 0.22575 120 4PY 0.16702 121 4PZ 0.33168 122 5S 0.15929 123 5PX 0.03048 124 5PY 0.01628 125 5PZ 0.02573 126 6D 0 0.00168 127 6D+1 0.00132 128 6D-1 0.00123 129 6D+2 0.00577 130 6D-2 0.00514 131 7D 0 0.00432 132 7D+1 0.01805 133 7D-1 0.01357 134 7D+2 0.01541 135 7D-2 0.02992 136 6 C 1S 1.10330 137 2S 0.88496 138 2PX 0.23813 139 2PY 0.24627 140 2PZ 0.16811 141 3S 0.78068 142 3PX 0.51377 143 3PY 0.53586 144 3PZ 0.41163 145 4S 0.39936 146 4PX 0.23434 147 4PY 0.15871 148 4PZ 0.34648 149 5S 0.13775 150 5PX 0.02850 151 5PY 0.10216 152 5PZ 0.02998 153 6D 0 0.00167 154 6D+1 0.00071 155 6D-1 0.00181 156 6D+2 0.00535 157 6D-2 0.00566 158 7D 0 0.00428 159 7D+1 0.00599 160 7D-1 0.02558 161 7D+2 0.02852 162 7D-2 0.01678 163 7 C 1S 1.10329 164 2S 0.88502 165 2PX 0.24410 166 2PY 0.23419 167 2PZ 0.17298 168 3S 0.78214 169 3PX 0.53760 170 3PY 0.53385 171 3PZ 0.43317 172 4S 0.29584 173 4PX 0.12220 174 4PY 0.14823 175 4PZ 0.30622 176 5S -0.46731 177 5PX -0.03037 178 5PY 0.09178 179 5PZ -0.02129 180 6D 0 0.00173 181 6D+1 0.00173 182 6D-1 0.00107 183 6D+2 0.00598 184 6D-2 0.00625 185 7D 0 0.00562 186 7D+1 0.02726 187 7D-1 0.01651 188 7D+2 0.02749 189 7D-2 0.02696 190 8 C 1S 1.10330 191 2S 0.88495 192 2PX 0.24168 193 2PY 0.24497 194 2PZ 0.16592 195 3S 0.78308 196 3PX 0.52740 197 3PY 0.52863 198 3PZ 0.40775 199 4S 0.40765 200 4PX 0.22039 201 4PY 0.15748 202 4PZ 0.33036 203 5S 0.10939 204 5PX 0.06496 205 5PY 0.04140 206 5PZ 0.02514 207 6D 0 0.00168 208 6D+1 0.00126 209 6D-1 0.00124 210 6D+2 0.00574 211 6D-2 0.00524 212 7D 0 0.00427 213 7D+1 0.01750 214 7D-1 0.01312 215 7D+2 0.01623 216 7D-2 0.03091 217 9 C 1S 1.10330 218 2S 0.88492 219 2PX 0.24099 220 2PY 0.24442 221 2PZ 0.16705 222 3S 0.78167 223 3PX 0.51898 224 3PY 0.53402 225 3PZ 0.40980 226 4S 0.39883 227 4PX 0.24632 228 4PY 0.15753 229 4PZ 0.33808 230 5S 0.00721 231 5PX 0.02657 232 5PY 0.13360 233 5PZ 0.03220 234 6D 0 0.00167 235 6D+1 0.00076 236 6D-1 0.00175 237 6D+2 0.00522 238 6D-2 0.00576 239 7D 0 0.00394 240 7D+1 0.00664 241 7D-1 0.02453 242 7D+2 0.02774 243 7D-2 0.01974 244 10 H 1S 0.27943 245 2S 0.50973 246 3S 0.06300 247 4PX 0.01800 248 4PY 0.00449 249 4PZ 0.00580 250 11 H 1S 0.27808 251 2S 0.50867 252 3S 0.05940 253 4PX 0.00930 254 4PY 0.01319 255 4PZ 0.00570 256 12 C 1S 1.10365 257 2S 0.88462 258 2PX 0.24050 259 2PY 0.24306 260 2PZ 0.14291 261 3S 0.79789 262 3PX 0.50036 263 3PY 0.50017 264 3PZ 0.34352 265 4S 0.28529 266 4PX 0.13913 267 4PY 0.07511 268 4PZ 0.23750 269 5S 0.05811 270 5PX -0.00429 271 5PY -0.00873 272 5PZ 0.02890 273 6D 0 0.00263 274 6D+1 0.00168 275 6D-1 0.00444 276 6D+2 0.01502 277 6D-2 0.00986 278 7D 0 0.00203 279 7D+1 0.00569 280 7D-1 0.03504 281 7D+2 0.09713 282 7D-2 0.02044 283 13 O 1S 1.08396 284 2S 0.90901 285 2PX 0.36573 286 2PY 0.33980 287 2PZ 0.26184 288 3S 1.02010 289 3PX 0.74039 290 3PY 0.70012 291 3PZ 0.55994 292 4S 0.90614 293 4PX 0.49529 294 4PY 0.43527 295 4PZ 0.46777 296 5S 0.04705 297 5PX 0.01950 298 5PY -0.00164 299 5PZ 0.01075 300 6D 0 0.00050 301 6D+1 0.00025 302 6D-1 0.00050 303 6D+2 0.00071 304 6D-2 0.00146 305 7D 0 0.00180 306 7D+1 0.00435 307 7D-1 0.00918 308 7D+2 0.00792 309 7D-2 0.00564 310 14 H 1S 0.27802 311 2S 0.51418 312 3S 0.09683 313 4PX 0.01774 314 4PY 0.00309 315 4PZ 0.00320 316 15 H 1S 0.27950 317 2S 0.52027 318 3S 0.07445 319 4PX 0.01777 320 4PY 0.00408 321 4PZ 0.00601 322 16 H 1S 0.27814 323 2S 0.50675 324 3S 0.05776 325 4PX 0.00920 326 4PY 0.01353 327 4PZ 0.00571 328 17 O 1S 1.08393 329 2S 0.90894 330 2PX 0.35057 331 2PY 0.33710 332 2PZ 0.28515 333 3S 1.01017 334 3PX 0.71409 335 3PY 0.69310 336 3PZ 0.60247 337 4S 0.92819 338 4PX 0.49822 339 4PY 0.44066 340 4PZ 0.49802 341 5S 0.06923 342 5PX 0.03502 343 5PY -0.00996 344 5PZ 0.01293 345 6D 0 0.00051 346 6D+1 0.00030 347 6D-1 0.00045 348 6D+2 0.00063 349 6D-2 0.00157 350 7D 0 0.00184 351 7D+1 0.00513 352 7D-1 0.00787 353 7D+2 0.00799 354 7D-2 0.00599 355 18 H 1S 0.28240 356 2S 0.49112 357 3S 0.06648 358 4PX 0.01569 359 4PY 0.00238 360 4PZ 0.00504 361 19 H 1S 0.28064 362 2S 0.48493 363 3S 0.06227 364 4PX 0.00572 365 4PY 0.00616 366 4PZ 0.01199 367 20 H 1S 0.28064 368 2S 0.48493 369 3S 0.06227 370 4PX 0.00572 371 4PY 0.00616 372 4PZ 0.01199 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.866869 0.189444 0.106130 -0.247520 0.013650 -0.003974 2 O 0.189444 8.383420 -0.190556 0.087890 -0.011474 -0.041678 3 C 0.106130 -0.190556 8.526119 -2.404317 0.156702 0.288455 4 C -0.247520 0.087890 -2.404317 8.564363 0.171205 0.263247 5 C 0.013650 -0.011474 0.156702 0.171205 6.902079 -0.894568 6 C -0.003974 -0.041678 0.288455 0.263247 -0.894568 7.532094 7 C -0.001776 0.045625 -0.654749 -0.391154 -0.152582 0.071224 8 C -0.045643 0.055628 -0.918806 0.961309 -1.749480 1.179030 9 C 0.007370 0.116883 0.198757 -0.820778 1.448138 -1.963311 10 H 0.000795 0.004488 -0.021306 -0.063972 0.019325 -0.010623 11 H 0.000073 0.000003 0.004578 0.022150 -0.000290 0.025359 12 C 0.000187 0.003141 -0.195083 -0.442290 -0.134514 -0.504611 13 O 0.000022 0.000014 0.005187 0.011300 0.036064 0.022652 14 H 0.000006 0.000004 0.004415 0.023675 0.082217 0.116419 15 H 0.000034 0.000064 0.008965 0.030702 0.033928 0.377064 16 H 0.000748 0.000934 0.002062 -0.072077 0.447898 -0.068530 17 O -0.029593 -0.090922 0.315717 -0.040957 -0.028202 0.030194 18 H 0.390238 -0.049598 -0.005019 0.031861 0.002883 0.000398 19 H 0.423380 -0.032877 -0.008880 0.005330 -0.002603 -0.001257 20 H 0.423380 -0.032877 -0.008880 0.005330 -0.002603 -0.001257 7 8 9 10 11 12 1 C -0.001776 -0.045643 0.007370 0.000795 0.000073 0.000187 2 O 0.045625 0.055628 0.116883 0.004488 0.000003 0.003141 3 C -0.654749 -0.918806 0.198757 -0.021306 0.004578 -0.195083 4 C -0.391154 0.961309 -0.820778 -0.063972 0.022150 -0.442290 5 C -0.152582 -1.749480 1.448138 0.019325 -0.000290 -0.134514 6 C 0.071224 1.179030 -1.963311 -0.010623 0.025359 -0.504611 7 C 6.469489 0.258822 0.373940 0.032135 -0.024352 -0.404831 8 C 0.258822 10.994191 -4.888749 -0.076293 0.418057 0.433314 9 C 0.373940 -4.888749 11.276458 0.457669 -0.076357 0.093764 10 H 0.032135 -0.076293 0.457669 0.539811 -0.004705 0.003037 11 H -0.024352 0.418057 -0.076357 -0.004705 0.529792 -0.028044 12 C -0.404831 0.433314 0.093764 0.003037 -0.028044 6.309961 13 O 0.034557 -0.213664 0.072720 0.000071 0.007980 0.364748 14 H -0.108750 -0.070174 -0.005926 0.000028 0.000324 0.285573 15 H -0.089550 -0.002920 -0.000923 0.000079 -0.000310 -0.025629 16 H 0.022252 -0.028699 0.036331 -0.000332 0.000080 0.001899 17 O 0.011368 0.038404 0.001088 0.000205 -0.000002 0.001003 18 H 0.000124 0.001230 -0.005679 0.000157 -0.000000 0.000011 19 H 0.000222 -0.001958 0.000919 -0.000055 0.000000 -0.000001 20 H 0.000222 -0.001958 0.000919 -0.000055 0.000000 -0.000001 13 14 15 16 17 18 1 C 0.000022 0.000006 0.000034 0.000748 -0.029593 0.390238 2 O 0.000014 0.000004 0.000064 0.000934 -0.090922 -0.049598 3 C 0.005187 0.004415 0.008965 0.002062 0.315717 -0.005019 4 C 0.011300 0.023675 0.030702 -0.072077 -0.040957 0.031861 5 C 0.036064 0.082217 0.033928 0.447898 -0.028202 0.002883 6 C 0.022652 0.116419 0.377064 -0.068530 0.030194 0.000398 7 C 0.034557 -0.108750 -0.089550 0.022252 0.011368 0.000124 8 C -0.213664 -0.070174 -0.002920 -0.028699 0.038404 0.001230 9 C 0.072720 -0.005926 -0.000923 0.036331 0.001088 -0.005679 10 H 0.000071 0.000028 0.000079 -0.000332 0.000205 0.000157 11 H 0.007980 0.000324 -0.000310 0.000080 -0.000002 -0.000000 12 C 0.364748 0.285573 -0.025629 0.001899 0.001003 0.000011 13 O 8.117730 -0.066355 0.000299 -0.000007 0.000001 0.000000 14 H -0.066355 0.642581 0.009000 0.000024 0.000002 0.000000 15 H 0.000299 0.009000 0.566176 -0.004930 0.000028 0.000000 16 H -0.000007 0.000024 -0.004930 0.525989 0.007444 -0.000001 17 O 0.000001 0.000002 0.000028 0.007444 8.281425 0.002686 18 H 0.000000 0.000000 0.000000 -0.000001 0.002686 0.550348 19 H -0.000000 -0.000000 0.000000 0.000009 -0.004890 -0.028267 20 H -0.000000 -0.000000 0.000000 0.000009 -0.004890 -0.028267 19 20 1 C 0.423380 0.423380 2 O -0.032877 -0.032877 3 C -0.008880 -0.008880 4 C 0.005330 0.005330 5 C -0.002603 -0.002603 6 C -0.001257 -0.001257 7 C 0.000222 0.000222 8 C -0.001958 -0.001958 9 C 0.000919 0.000919 10 H -0.000055 -0.000055 11 H 0.000000 0.000000 12 C -0.000001 -0.000001 13 O -0.000000 -0.000000 14 H -0.000000 -0.000000 15 H 0.000000 0.000000 16 H 0.000009 0.000009 17 O -0.004890 -0.004890 18 H -0.028267 -0.028267 19 H 0.536202 -0.033566 20 H -0.033566 0.536202 Mulliken charges: 1 1 C -0.093821 2 O -0.437556 3 C 0.790507 4 C 0.304704 5 C -0.337776 6 C -0.416328 7 C 0.507762 8 C -0.341639 9 C -0.323232 10 H 0.119542 11 H 0.125665 12 C 0.238364 13 O -0.393319 14 H 0.086938 15 H 0.097922 16 H 0.128897 17 O -0.490110 18 H 0.136895 19 H 0.148292 20 H 0.148292 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.339658 2 O -0.437556 3 C 0.790507 4 C 0.304704 5 C -0.208879 6 C -0.318406 7 C 0.507762 8 C -0.215974 9 C -0.203690 12 C 0.325303 13 O -0.393319 17 O -0.490110 Electronic spatial extent (au): = 2705.2439 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7844 Y= 2.1554 Z= 0.0000 Tot= 2.2937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.1871 YY= -85.5213 ZZ= -70.3012 XY= -9.4737 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.1494 YY= -14.1848 ZZ= 1.0354 XY= -9.4737 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.9302 YYY= 112.3299 ZZZ= 0.0000 XYY= -37.3295 XXY= 5.5397 XXZ= 0.0000 XZZ= -3.6588 YZZ= 6.2248 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -733.5225 YYYY= -3074.7872 ZZZZ= -80.7970 XXXY= 343.8851 XXXZ= -0.0000 YYYX= 313.6505 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -471.2723 XXZZ= -157.7712 YYZZ= -433.9604 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 134.0410 N-N= 6.382041348338D+02 E-N=-2.616510592561D+03 KE= 5.714350631679D+02 Symmetry A' KE= 5.507509866356D+02 Symmetry A" KE= 2.068407653238D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.186328 29.126935 2 O -19.134081 29.127804 3 O -19.125644 29.126007 4 O -10.317699 15.956973 5 O -10.272525 15.955123 6 O -10.236824 15.957505 7 O -10.215581 15.951907 8 O -10.207675 15.949877 9 O -10.206659 15.952556 10 O -10.203482 15.950696 11 O -10.202533 15.951795 12 O -10.201457 15.952504 13 O -1.125802 2.515159 14 O -1.063701 2.715220 15 O -1.037573 2.845223 16 O -0.893860 1.527770 17 O -0.808118 1.669724 18 O -0.779944 1.630408 19 O -0.747992 1.694276 20 O -0.680934 1.676495 21 O -0.641909 1.474432 22 O -0.604876 1.821747 23 O -0.584644 1.489133 24 O -0.555193 1.574507 25 O -0.522144 1.517500 26 O -0.501868 1.411697 27 O -0.495186 1.909069 28 O -0.480348 1.845545 29 O -0.472442 1.704972 30 O -0.453552 1.307388 31 O -0.447704 2.005357 32 O -0.442345 1.555480 33 O -0.432018 1.217904 34 O -0.419096 1.496209 35 O -0.402705 1.723451 36 O -0.382973 1.878469 37 O -0.379895 1.431053 38 O -0.369107 1.662680 39 O -0.326421 2.235865 40 O -0.300010 2.451789 41 O -0.288232 1.264340 42 O -0.284481 1.284971 43 O -0.276356 2.220016 44 V -0.099608 1.642997 45 V -0.040678 1.284064 46 V -0.022577 1.839739 47 V -0.003541 0.328157 48 V 0.005204 0.329885 49 V 0.016011 0.383487 50 V 0.027805 0.333150 51 V 0.028310 0.718116 52 V 0.035821 0.392343 53 V 0.036763 0.332754 54 V 0.042024 0.385920 55 V 0.052615 0.311983 56 V 0.058836 0.320288 57 V 0.066371 1.164625 58 V 0.072832 0.404385 59 V 0.074316 0.308979 60 V 0.082456 0.326054 61 V 0.088496 0.291613 62 V 0.090981 0.338407 63 V 0.115849 0.403442 64 V 0.117764 0.391480 65 V 0.123395 0.560137 66 V 0.129179 0.540111 67 V 0.130807 0.361867 68 V 0.138521 1.009221 69 V 0.140716 0.368751 70 V 0.143409 0.654941 71 V 0.146525 0.684265 72 V 0.149505 0.548658 73 V 0.151979 1.113551 74 V 0.159785 1.118433 75 V 0.170635 0.619633 76 V 0.179153 0.729139 77 V 0.184770 0.572624 78 V 0.189797 0.851293 79 V 0.191528 0.752647 80 V 0.193332 0.577390 81 V 0.197630 0.625307 82 V 0.206986 0.789100 83 V 0.211708 0.604011 84 V 0.213498 0.969042 85 V 0.222087 0.872918 86 V 0.229017 0.836333 87 V 0.232151 1.267660 88 V 0.238949 0.704417 89 V 0.245423 0.672968 90 V 0.245615 0.831846 91 V 0.255783 1.161450 92 V 0.269646 1.610035 93 V 0.270470 0.865544 94 V 0.279443 0.663612 95 V 0.280594 1.495830 96 V 0.288656 0.815112 97 V 0.291272 0.866830 98 V 0.295436 0.692006 99 V 0.296481 1.085618 100 V 0.315488 0.860848 101 V 0.319444 0.997041 102 V 0.322644 1.174739 103 V 0.333743 0.794101 104 V 0.339345 1.328589 105 V 0.341283 1.064045 106 V 0.357279 0.916204 107 V 0.371473 1.288167 108 V 0.390475 0.979944 109 V 0.400674 1.354247 110 V 0.412919 1.432198 111 V 0.416225 0.897298 112 V 0.448596 1.548476 113 V 0.451956 1.496364 114 V 0.454441 1.109966 115 V 0.464133 1.908715 116 V 0.469931 1.854262 117 V 0.492209 1.552150 118 V 0.500994 1.563477 119 V 0.504402 1.261122 120 V 0.505908 1.521445 121 V 0.519599 1.367455 122 V 0.521737 1.569511 123 V 0.530257 1.449584 124 V 0.539821 1.439558 125 V 0.556746 1.505432 126 V 0.560876 1.341048 127 V 0.569584 1.718727 128 V 0.572375 1.638914 129 V 0.583086 1.497832 130 V 0.588693 1.410561 131 V 0.589410 1.312542 132 V 0.611628 1.433175 133 V 0.615841 1.564361 134 V 0.621877 1.444080 135 V 0.632603 2.034766 136 V 0.641091 1.960109 137 V 0.652520 1.879049 138 V 0.665727 1.911651 139 V 0.669380 1.545604 140 V 0.678074 1.819118 141 V 0.684695 1.927315 142 V 0.685678 1.407967 143 V 0.698984 2.026206 144 V 0.710466 1.931774 145 V 0.716854 1.954524 146 V 0.722507 1.386770 147 V 0.735599 1.894302 148 V 0.739186 1.409588 149 V 0.760102 1.478066 150 V 0.765890 2.319031 151 V 0.773951 2.350128 152 V 0.798705 1.800202 153 V 0.813082 1.765125 154 V 0.823294 1.556618 155 V 0.824413 1.805890 156 V 0.828784 2.056031 157 V 0.838761 1.599442 158 V 0.847031 1.759378 159 V 0.858834 1.647754 160 V 0.877502 1.777143 161 V 0.887111 2.176411 162 V 0.896798 2.066922 163 V 0.923434 1.631427 164 V 0.924182 1.683460 165 V 0.946400 1.607602 166 V 0.964065 1.809766 167 V 0.988357 1.735355 168 V 1.006483 1.951821 169 V 1.010949 1.916831 170 V 1.048194 1.991662 171 V 1.057901 1.749496 172 V 1.067728 1.987215 173 V 1.074203 2.027470 174 V 1.081389 2.052200 175 V 1.087994 2.148219 176 V 1.102776 2.079965 177 V 1.107404 2.163152 178 V 1.131660 2.434582 179 V 1.138969 2.115833 180 V 1.144833 1.982170 181 V 1.158645 2.220858 182 V 1.159774 2.228956 183 V 1.169467 2.140053 184 V 1.195627 2.295568 185 V 1.223999 2.296413 186 V 1.224113 1.910468 187 V 1.230619 2.292458 188 V 1.235825 2.030585 189 V 1.253806 2.270888 190 V 1.276188 2.093442 191 V 1.277176 2.564181 192 V 1.292082 2.626072 193 V 1.316634 2.571474 194 V 1.323824 2.511242 195 V 1.327922 2.579202 196 V 1.335006 2.125578 197 V 1.379610 2.509129 198 V 1.410631 2.634291 199 V 1.423829 2.625809 200 V 1.428659 2.097145 201 V 1.439155 2.642902 202 V 1.446835 2.949143 203 V 1.484141 2.700790 204 V 1.515172 2.846130 205 V 1.523855 2.330325 206 V 1.528799 2.958422 207 V 1.533126 2.369409 208 V 1.576952 2.497706 209 V 1.592258 3.417925 210 V 1.611372 3.295119 211 V 1.615187 2.248031 212 V 1.644611 2.782933 213 V 1.655435 3.142721 214 V 1.694095 3.268561 215 V 1.717817 3.112786 216 V 1.757411 3.002554 217 V 1.758450 2.571652 218 V 1.762567 2.611216 219 V 1.764793 3.337203 220 V 1.781113 2.961499 221 V 1.813581 3.294771 222 V 1.818270 3.486477 223 V 1.863150 2.753385 224 V 1.876545 2.855542 225 V 1.892997 2.778319 226 V 1.893881 3.312843 227 V 1.951018 3.190884 228 V 1.953313 2.801067 229 V 1.978391 3.028182 230 V 1.987494 3.091956 231 V 2.048238 3.003750 232 V 2.094735 3.424974 233 V 2.119032 2.975620 234 V 2.145056 3.843758 235 V 2.147794 3.711412 236 V 2.172251 3.221653 237 V 2.203120 3.840101 238 V 2.221102 4.299841 239 V 2.283020 3.848359 240 V 2.295229 3.866733 241 V 2.314792 4.333618 242 V 2.330421 4.206086 243 V 2.374857 3.131177 244 V 2.403687 4.057943 245 V 2.469640 3.845856 246 V 2.491558 3.711262 247 V 2.520484 3.662442 248 V 2.555354 4.138160 249 V 2.566317 3.835019 250 V 2.623717 6.128419 251 V 2.625441 3.880589 252 V 2.631943 4.284975 253 V 2.652257 4.283949 254 V 2.680437 4.428718 255 V 2.686952 4.324216 256 V 2.716571 6.124288 257 V 2.718263 4.146570 258 V 2.742141 4.243460 259 V 2.755361 4.175390 260 V 2.757176 6.038984 261 V 2.763690 4.377782 262 V 2.807298 4.345908 263 V 2.858025 4.482230 264 V 2.858147 6.187912 265 V 2.869439 6.234172 266 V 2.900506 6.259960 267 V 2.931219 6.272650 268 V 2.995799 4.807119 269 V 3.034072 5.672942 270 V 3.044460 5.411787 271 V 3.082728 5.419308 272 V 3.084141 5.237851 273 V 3.092426 5.183688 274 V 3.102361 5.909385 275 V 3.106908 5.417882 276 V 3.135563 5.721288 277 V 3.142950 5.760520 278 V 3.144815 5.748444 279 V 3.233063 5.913235 280 V 3.236012 5.076376 281 V 3.267555 5.050010 282 V 3.281876 4.948147 283 V 3.287278 5.465028 284 V 3.302952 4.993814 285 V 3.304344 5.291350 286 V 3.343116 5.124545 287 V 3.357369 5.078338 288 V 3.372071 5.881581 289 V 3.388510 5.166437 290 V 3.390892 5.996815 291 V 3.395366 6.030036 292 V 3.405222 6.248091 293 V 3.443904 5.195557 294 V 3.466370 5.836975 295 V 3.492229 6.228603 296 V 3.504791 6.414820 297 V 3.509248 5.228326 298 V 3.520822 5.997742 299 V 3.536402 6.204792 300 V 3.559382 6.360231 301 V 3.570150 5.311405 302 V 3.577742 6.282425 303 V 3.610496 5.369713 304 V 3.614049 5.370416 305 V 3.616193 5.788777 306 V 3.623725 5.378320 307 V 3.647189 6.393903 308 V 3.683519 6.169986 309 V 3.692958 5.392552 310 V 3.729287 6.022585 311 V 3.765952 5.552446 312 V 3.795223 6.325933 313 V 3.826713 6.475120 314 V 3.841761 6.382044 315 V 3.856604 6.223555 316 V 3.875610 6.467246 317 V 3.904500 6.098929 318 V 3.947075 6.550145 319 V 3.967057 6.793017 320 V 3.993866 6.378630 321 V 4.018840 6.299046 322 V 4.041500 6.370479 323 V 4.090185 6.014757 324 V 4.107859 6.348132 325 V 4.144293 6.455413 326 V 4.168092 6.211120 327 V 4.172142 6.597936 328 V 4.189013 6.488792 329 V 4.240989 6.315263 330 V 4.526390 6.853725 331 V 4.620341 7.758892 332 V 4.652861 7.279244 333 V 4.798363 7.684948 334 V 4.915918 8.472095 335 V 4.974430 11.780317 336 V 5.028736 11.785525 337 V 5.055005 11.813338 338 V 5.228728 11.369771 339 V 5.294869 9.888595 340 V 5.316996 10.740959 341 V 5.440129 11.765150 342 V 5.815362 12.056570 343 V 6.037481 12.259127 344 V 6.113034 12.268416 345 V 6.759408 10.187007 346 V 6.780577 10.193315 347 V 6.850814 10.267448 348 V 6.892726 10.334146 349 V 6.918447 10.374384 350 V 6.993690 10.430391 351 V 7.002510 10.431124 352 V 7.045690 10.515314 353 V 7.103162 10.526603 354 V 7.205381 10.650723 355 V 7.223605 10.674725 356 V 7.241830 10.650977 357 V 7.279020 10.716231 358 V 7.449713 10.910797 359 V 7.507720 11.023854 360 V 23.717885 60.299344 361 V 23.930378 60.329459 362 V 23.988272 60.382176 363 V 24.002409 60.370948 364 V 24.038306 60.383813 365 V 24.146671 60.486220 366 V 24.158012 60.465137 367 V 24.164706 60.480092 368 V 24.209563 60.537116 369 V 49.975777 123.692131 370 V 49.990437 123.690112 371 V 50.061391 123.669274 Total kinetic energy from orbitals= 5.714350631679D+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: C9H8O3 methyl 4-formylbenzoate conformer 1 Storage needed: 416760 in NPA, 555079 in NBO ( 104855400 available) GSVD: LWork= 57590 too small for GESVD, short by 102207 words or 102207 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99924 -10.11326 2 C 1 S Val( 2S) 1.09287 -0.29371 3 C 1 S Ryd( 4S) 0.00203 0.88934 4 C 1 S Ryd( 3S) 0.00005 0.76609 5 C 1 S Ryd( 5S) 0.00000 23.38971 6 C 1 px Val( 2p) 1.13107 -0.12163 7 C 1 px Ryd( 3p) 0.00254 0.76347 8 C 1 px Ryd( 4p) 0.00021 1.20984 9 C 1 px Ryd( 5p) 0.00006 1.96652 10 C 1 py Val( 2p) 0.76974 -0.09542 11 C 1 py Ryd( 3p) 0.00319 0.58903 12 C 1 py Ryd( 4p) 0.00016 1.23221 13 C 1 py Ryd( 5p) 0.00003 1.98949 14 C 1 pz Val( 2p) 1.20112 -0.12703 15 C 1 pz Ryd( 3p) 0.00057 0.58900 16 C 1 pz Ryd( 4p) 0.00030 1.17502 17 C 1 pz Ryd( 5p) 0.00002 1.98020 18 C 1 dxy Ryd( 4d) 0.00089 2.68953 19 C 1 dxy Ryd( 3d) 0.00019 2.57739 20 C 1 dxz Ryd( 4d) 0.00033 2.51629 21 C 1 dxz Ryd( 3d) 0.00021 2.38709 22 C 1 dyz Ryd( 4d) 0.00130 2.67479 23 C 1 dyz Ryd( 3d) 0.00005 2.18627 24 C 1 dx2y2 Ryd( 4d) 0.00106 2.87012 25 C 1 dx2y2 Ryd( 3d) 0.00005 2.49258 26 C 1 dz2 Ryd( 4d) 0.00071 2.73418 27 C 1 dz2 Ryd( 3d) 0.00011 2.55311 28 O 2 S Cor( 1S) 1.99972 -18.98731 29 O 2 S Val( 2S) 1.62218 -0.90783 30 O 2 S Ryd( 4S) 0.00139 1.29431 31 O 2 S Ryd( 3S) 0.00016 1.23485 32 O 2 S Ryd( 5S) 0.00000 49.46020 33 O 2 px Val( 2p) 1.53006 -0.35322 34 O 2 px Ryd( 4p) 0.00213 0.82233 35 O 2 px Ryd( 3p) 0.00091 0.80326 36 O 2 px Ryd( 5p) 0.00012 5.21815 37 O 2 py Val( 2p) 1.59188 -0.34966 38 O 2 py Ryd( 4p) 0.00138 1.18544 39 O 2 py Ryd( 3p) 0.00075 0.96634 40 O 2 py Ryd( 5p) 0.00003 5.13161 41 O 2 pz Val( 2p) 1.78839 -0.34342 42 O 2 pz Ryd( 3p) 0.00255 0.58530 43 O 2 pz Ryd( 4p) 0.00033 0.69231 44 O 2 pz Ryd( 5p) 0.00000 4.91406 45 O 2 dxy Ryd( 3d) 0.00263 1.77520 46 O 2 dxy Ryd( 4d) 0.00008 6.94286 47 O 2 dxz Ryd( 3d) 0.00216 1.53469 48 O 2 dxz Ryd( 4d) 0.00005 6.77988 49 O 2 dyz Ryd( 3d) 0.00134 1.47084 50 O 2 dyz Ryd( 4d) 0.00006 6.76172 51 O 2 dx2y2 Ryd( 3d) 0.00455 2.09993 52 O 2 dx2y2 Ryd( 4d) 0.00006 7.08676 53 O 2 dz2 Ryd( 3d) 0.00243 1.75075 54 O 2 dz2 Ryd( 4d) 0.00000 6.86594 55 C 3 S Cor( 1S) 1.99927 -10.19839 56 C 3 S Val( 2S) 0.75489 -0.14241 57 C 3 S Ryd( 4S) 0.00295 1.18852 58 C 3 S Ryd( 3S) 0.00011 0.96535 59 C 3 S Ryd( 5S) 0.00005 21.64344 60 C 3 px Val( 2p) 0.71818 -0.03312 61 C 3 px Ryd( 4p) 0.01361 1.31349 62 C 3 px Ryd( 3p) 0.00022 0.61275 63 C 3 px Ryd( 5p) 0.00023 2.55469 64 C 3 py Val( 2p) 0.91148 -0.05580 65 C 3 py Ryd( 4p) 0.01142 1.43946 66 C 3 py Ryd( 3p) 0.00028 0.50217 67 C 3 py Ryd( 5p) 0.00020 2.20857 68 C 3 pz Val( 2p) 0.76986 -0.14418 69 C 3 pz Ryd( 4p) 0.00066 0.77834 70 C 3 pz Ryd( 3p) 0.00052 0.41635 71 C 3 pz Ryd( 5p) 0.00019 2.42545 72 C 3 dxy Ryd( 3d) 0.00112 3.53212 73 C 3 dxy Ryd( 4d) 0.00011 3.60201 74 C 3 dxz Ryd( 4d) 0.00164 2.76481 75 C 3 dxz Ryd( 3d) 0.00008 2.51487 76 C 3 dyz Ryd( 4d) 0.00111 2.63962 77 C 3 dyz Ryd( 3d) 0.00011 2.48260 78 C 3 dx2y2 Ryd( 4d) 0.00243 3.52421 79 C 3 dx2y2 Ryd( 3d) 0.00011 3.26407 80 C 3 dz2 Ryd( 3d) 0.00033 2.89652 81 C 3 dz2 Ryd( 4d) 0.00022 3.02415 82 C 4 S Cor( 1S) 1.99890 -10.07120 83 C 4 S Val( 2S) 0.91286 -0.17712 84 C 4 S Ryd( 3S) 0.00118 1.12748 85 C 4 S Ryd( 4S) 0.00009 1.90737 86 C 4 S Ryd( 5S) 0.00001 20.67254 87 C 4 px Val( 2p) 1.10350 -0.09254 88 C 4 px Ryd( 4p) 0.00619 1.26157 89 C 4 px Ryd( 3p) 0.00022 0.78437 90 C 4 px Ryd( 5p) 0.00016 3.44017 91 C 4 py Val( 2p) 1.07349 -0.09947 92 C 4 py Ryd( 4p) 0.00627 1.33318 93 C 4 py Ryd( 3p) 0.00013 0.86093 94 C 4 py Ryd( 5p) 0.00014 3.37820 95 C 4 pz Val( 2p) 1.01885 -0.13782 96 C 4 pz Ryd( 4p) 0.00061 0.57528 97 C 4 pz Ryd( 3p) 0.00014 0.56941 98 C 4 pz Ryd( 5p) 0.00003 2.56229 99 C 4 dxy Ryd( 3d) 0.00124 1.96293 100 C 4 dxy Ryd( 4d) 0.00066 3.71533 101 C 4 dxz Ryd( 3d) 0.00040 1.12802 102 C 4 dxz Ryd( 4d) 0.00026 3.30263 103 C 4 dyz Ryd( 3d) 0.00024 1.07885 104 C 4 dyz Ryd( 4d) 0.00016 3.30550 105 C 4 dx2y2 Ryd( 3d) 0.00085 2.23084 106 C 4 dx2y2 Ryd( 4d) 0.00073 3.74156 107 C 4 dz2 Ryd( 3d) 0.00138 1.78170 108 C 4 dz2 Ryd( 4d) 0.00006 3.51141 109 C 5 S Cor( 1S) 1.99908 -10.05272 110 C 5 S Val( 2S) 0.94540 -0.18293 111 C 5 S Ryd( 3S) 0.00152 1.15621 112 C 5 S Ryd( 4S) 0.00008 1.46282 113 C 5 S Ryd( 5S) 0.00002 20.83477 114 C 5 px Val( 2p) 1.10760 -0.07509 115 C 5 px Ryd( 4p) 0.00528 0.94374 116 C 5 px Ryd( 3p) 0.00032 0.51202 117 C 5 px Ryd( 5p) 0.00014 3.47485 118 C 5 py Val( 2p) 1.13815 -0.07854 119 C 5 py Ryd( 4p) 0.00545 1.15007 120 C 5 py Ryd( 3p) 0.00031 0.53393 121 C 5 py Ryd( 5p) 0.00014 3.51985 122 C 5 pz Val( 2p) 0.94981 -0.13085 123 C 5 pz Ryd( 4p) 0.00084 0.51305 124 C 5 pz Ryd( 3p) 0.00040 0.30553 125 C 5 pz Ryd( 5p) 0.00002 2.77473 126 C 5 dxy Ryd( 3d) 0.00066 2.20424 127 C 5 dxy Ryd( 4d) 0.00078 3.67731 128 C 5 dxz Ryd( 3d) 0.00030 1.35506 129 C 5 dxz Ryd( 4d) 0.00009 3.04067 130 C 5 dyz Ryd( 3d) 0.00033 1.32360 131 C 5 dyz Ryd( 4d) 0.00012 3.00315 132 C 5 dx2y2 Ryd( 3d) 0.00093 2.10865 133 C 5 dx2y2 Ryd( 4d) 0.00040 3.60474 134 C 5 dz2 Ryd( 3d) 0.00139 1.82812 135 C 5 dz2 Ryd( 4d) 0.00007 3.33545 136 C 6 S Cor( 1S) 1.99908 -10.05709 137 C 6 S Val( 2S) 0.94243 -0.18645 138 C 6 S Ryd( 4S) 0.00096 1.42794 139 C 6 S Ryd( 3S) 0.00011 1.25294 140 C 6 S Ryd( 5S) 0.00002 20.68886 141 C 6 px Val( 2p) 1.17007 -0.08209 142 C 6 px Ryd( 4p) 0.00617 1.12388 143 C 6 px Ryd( 3p) 0.00029 0.39114 144 C 6 px Ryd( 5p) 0.00006 3.48674 145 C 6 py Val( 2p) 1.06632 -0.07574 146 C 6 py Ryd( 4p) 0.00417 0.87608 147 C 6 py Ryd( 3p) 0.00037 0.62249 148 C 6 py Ryd( 5p) 0.00022 3.50971 149 C 6 pz Val( 2p) 0.96850 -0.13657 150 C 6 pz Ryd( 4p) 0.00088 0.48871 151 C 6 pz Ryd( 3p) 0.00042 0.30622 152 C 6 pz Ryd( 5p) 0.00002 2.77377 153 C 6 dxy Ryd( 3d) 0.00089 2.12228 154 C 6 dxy Ryd( 4d) 0.00042 3.53018 155 C 6 dxz Ryd( 3d) 0.00035 1.38082 156 C 6 dxz Ryd( 4d) 0.00005 2.88078 157 C 6 dyz Ryd( 3d) 0.00027 1.46881 158 C 6 dyz Ryd( 4d) 0.00010 2.97815 159 C 6 dx2y2 Ryd( 3d) 0.00071 2.27898 160 C 6 dx2y2 Ryd( 4d) 0.00074 3.63476 161 C 6 dz2 Ryd( 3d) 0.00129 1.88986 162 C 6 dz2 Ryd( 4d) 0.00008 3.25263 163 C 7 S Cor( 1S) 1.99896 -10.06331 164 C 7 S Val( 2S) 0.92035 -0.17558 165 C 7 S Ryd( 3S) 0.00133 0.96408 166 C 7 S Ryd( 4S) 0.00007 2.51976 167 C 7 S Ryd( 5S) 0.00001 20.10274 168 C 7 px Val( 2p) 1.10255 -0.08735 169 C 7 px Ryd( 4p) 0.00401 1.27844 170 C 7 px Ryd( 3p) 0.00022 0.57643 171 C 7 px Ryd( 5p) 0.00016 3.46774 172 C 7 py Val( 2p) 1.08828 -0.09447 173 C 7 py Ryd( 4p) 0.00725 1.35925 174 C 7 py Ryd( 3p) 0.00013 0.80011 175 C 7 py Ryd( 5p) 0.00011 3.37771 176 C 7 pz Val( 2p) 1.01884 -0.13406 177 C 7 pz Ryd( 4p) 0.00062 0.56852 178 C 7 pz Ryd( 3p) 0.00020 0.48674 179 C 7 pz Ryd( 5p) 0.00003 2.61292 180 C 7 dxy Ryd( 3d) 0.00095 1.95546 181 C 7 dxy Ryd( 4d) 0.00079 3.69634 182 C 7 dxz Ryd( 3d) 0.00025 1.17582 183 C 7 dxz Ryd( 4d) 0.00024 3.26564 184 C 7 dyz Ryd( 3d) 0.00022 1.10711 185 C 7 dyz Ryd( 4d) 0.00012 3.24286 186 C 7 dx2y2 Ryd( 3d) 0.00072 2.10911 187 C 7 dx2y2 Ryd( 4d) 0.00081 3.70563 188 C 7 dz2 Ryd( 3d) 0.00104 1.66879 189 C 7 dz2 Ryd( 4d) 0.00004 3.44722 190 C 8 S Cor( 1S) 1.99906 -10.05152 191 C 8 S Val( 2S) 0.94541 -0.18053 192 C 8 S Ryd( 3S) 0.00124 1.37068 193 C 8 S Ryd( 4S) 0.00008 1.68965 194 C 8 S Ryd( 5S) 0.00001 20.39277 195 C 8 px Val( 2p) 1.10749 -0.07119 196 C 8 px Ryd( 4p) 0.00521 0.93396 197 C 8 px Ryd( 3p) 0.00033 0.54549 198 C 8 px Ryd( 5p) 0.00015 3.43328 199 C 8 py Val( 2p) 1.13643 -0.07439 200 C 8 py Ryd( 4p) 0.00593 1.17665 201 C 8 py Ryd( 3p) 0.00033 0.56349 202 C 8 py Ryd( 5p) 0.00013 3.50110 203 C 8 pz Val( 2p) 0.94431 -0.12912 204 C 8 pz Ryd( 4p) 0.00073 0.51314 205 C 8 pz Ryd( 3p) 0.00040 0.30609 206 C 8 pz Ryd( 5p) 0.00001 2.77765 207 C 8 dxy Ryd( 3d) 0.00068 2.26736 208 C 8 dxy Ryd( 4d) 0.00081 3.64393 209 C 8 dxz Ryd( 3d) 0.00027 1.41383 210 C 8 dxz Ryd( 4d) 0.00008 2.97064 211 C 8 dyz Ryd( 3d) 0.00041 1.39162 212 C 8 dyz Ryd( 4d) 0.00010 2.94381 213 C 8 dx2y2 Ryd( 3d) 0.00103 2.14787 214 C 8 dx2y2 Ryd( 4d) 0.00031 3.56544 215 C 8 dz2 Ryd( 3d) 0.00128 1.89554 216 C 8 dz2 Ryd( 4d) 0.00007 3.27723 217 C 9 S Cor( 1S) 1.99908 -10.05414 218 C 9 S Val( 2S) 0.94503 -0.18407 219 C 9 S Ryd( 4S) 0.00115 1.33965 220 C 9 S Ryd( 3S) 0.00008 0.74730 221 C 9 S Ryd( 5S) 0.00001 21.39894 222 C 9 px Val( 2p) 1.17934 -0.08041 223 C 9 px Ryd( 4p) 0.00635 1.11798 224 C 9 px Ryd( 3p) 0.00019 0.41316 225 C 9 px Ryd( 5p) 0.00007 3.49951 226 C 9 py Val( 2p) 1.06449 -0.07202 227 C 9 py Ryd( 4p) 0.00365 1.04184 228 C 9 py Ryd( 3p) 0.00042 0.75085 229 C 9 py Ryd( 5p) 0.00021 3.41399 230 C 9 pz Val( 2p) 0.95753 -0.13195 231 C 9 pz Ryd( 4p) 0.00096 0.53043 232 C 9 pz Ryd( 3p) 0.00038 0.33477 233 C 9 pz Ryd( 5p) 0.00003 2.76978 234 C 9 dxy Ryd( 3d) 0.00086 2.14405 235 C 9 dxy Ryd( 4d) 0.00044 3.62855 236 C 9 dxz Ryd( 3d) 0.00045 1.28846 237 C 9 dxz Ryd( 4d) 0.00005 2.98360 238 C 9 dyz Ryd( 3d) 0.00023 1.38242 239 C 9 dyz Ryd( 4d) 0.00012 3.07812 240 C 9 dx2y2 Ryd( 3d) 0.00064 2.24630 241 C 9 dx2y2 Ryd( 4d) 0.00071 3.68396 242 C 9 dz2 Ryd( 3d) 0.00146 1.83623 243 C 9 dz2 Ryd( 4d) 0.00009 3.35658 244 H 10 S Val( 1S) 0.77045 0.04244 245 H 10 S Ryd( 3S) 0.00076 1.62448 246 H 10 S Ryd( 2S) 0.00011 1.44550 247 H 10 px Ryd( 2p) 0.00037 2.91404 248 H 10 py Ryd( 2p) 0.00008 2.60842 249 H 10 pz Ryd( 2p) 0.00020 1.91956 250 H 11 S Val( 1S) 0.76792 0.04523 251 H 11 S Ryd( 2S) 0.00118 1.32948 252 H 11 S Ryd( 3S) 0.00015 1.68766 253 H 11 px Ryd( 2p) 0.00022 2.72032 254 H 11 py Ryd( 2p) 0.00028 2.78824 255 H 11 pz Ryd( 2p) 0.00019 1.92031 256 C 12 S Cor( 1S) 1.99937 -10.14820 257 C 12 S Val( 2S) 0.91327 -0.20641 258 C 12 S Ryd( 3S) 0.00887 0.83953 259 C 12 S Ryd( 4S) 0.00017 1.23451 260 C 12 S Ryd( 5S) 0.00003 21.82634 261 C 12 px Val( 2p) 1.02871 -0.07662 262 C 12 px Ryd( 4p) 0.00562 1.34483 263 C 12 px Ryd( 3p) 0.00031 0.79839 264 C 12 px Ryd( 5p) 0.00020 2.24849 265 C 12 py Val( 2p) 0.87420 -0.03544 266 C 12 py Ryd( 4p) 0.01138 1.13792 267 C 12 py Ryd( 3p) 0.00047 0.71026 268 C 12 py Ryd( 5p) 0.00016 2.19153 269 C 12 pz Val( 2p) 0.72261 -0.13661 270 C 12 pz Ryd( 4p) 0.00068 0.72016 271 C 12 pz Ryd( 3p) 0.00066 0.50429 272 C 12 pz Ryd( 5p) 0.00008 2.20361 273 C 12 dxy Ryd( 4d) 0.00102 3.45604 274 C 12 dxy Ryd( 3d) 0.00007 2.88327 275 C 12 dxz Ryd( 4d) 0.00030 2.76141 276 C 12 dxz Ryd( 3d) 0.00001 2.00881 277 C 12 dyz Ryd( 4d) 0.00099 2.82035 278 C 12 dyz Ryd( 3d) 0.00016 2.08725 279 C 12 dx2y2 Ryd( 4d) 0.00200 3.43987 280 C 12 dx2y2 Ryd( 3d) 0.00005 3.00245 281 C 12 dz2 Ryd( 4d) 0.00027 2.97451 282 C 12 dz2 Ryd( 3d) 0.00012 2.66544 283 O 13 S Cor( 1S) 1.99977 -18.87398 284 O 13 S Val( 2S) 1.70141 -0.90734 285 O 13 S Ryd( 3S) 0.00169 1.18348 286 O 13 S Ryd( 4S) 0.00022 1.46446 287 O 13 S Ryd( 5S) 0.00000 49.51684 288 O 13 px Val( 2p) 1.77260 -0.29286 289 O 13 px Ryd( 3p) 0.00305 0.65964 290 O 13 px Ryd( 4p) 0.00010 1.23041 291 O 13 px Ryd( 5p) 0.00004 4.91613 292 O 13 py Val( 2p) 1.68081 -0.30560 293 O 13 py Ryd( 3p) 0.00195 0.78193 294 O 13 py Ryd( 4p) 0.00011 1.34873 295 O 13 py Ryd( 5p) 0.00006 5.09781 296 O 13 pz Val( 2p) 1.34812 -0.26552 297 O 13 pz Ryd( 3p) 0.00068 0.51995 298 O 13 pz Ryd( 4p) 0.00001 1.10218 299 O 13 pz Ryd( 5p) 0.00001 4.73150 300 O 13 dxy Ryd( 3d) 0.00622 1.98947 301 O 13 dxy Ryd( 4d) 0.00003 6.98207 302 O 13 dxz Ryd( 3d) 0.00171 1.53028 303 O 13 dxz Ryd( 4d) 0.00002 6.74999 304 O 13 dyz Ryd( 3d) 0.00326 1.53115 305 O 13 dyz Ryd( 4d) 0.00001 6.79075 306 O 13 dx2y2 Ryd( 3d) 0.00510 1.81146 307 O 13 dx2y2 Ryd( 4d) 0.00009 6.95628 308 O 13 dz2 Ryd( 3d) 0.00208 1.72245 309 O 13 dz2 Ryd( 4d) 0.00001 6.84699 310 H 14 S Val( 1S) 0.88810 -0.03682 311 H 14 S Ryd( 2S) 0.00241 0.50692 312 H 14 S Ryd( 3S) 0.00013 2.17144 313 H 14 px Ryd( 2p) 0.00063 2.81472 314 H 14 py Ryd( 2p) 0.00015 2.14603 315 H 14 pz Ryd( 2p) 0.00007 1.69056 316 H 15 S Val( 1S) 0.78658 0.02397 317 H 15 S Ryd( 2S) 0.00098 1.42309 318 H 15 S Ryd( 3S) 0.00016 1.58097 319 H 15 px Ryd( 2p) 0.00041 2.89136 320 H 15 py Ryd( 2p) 0.00006 2.58198 321 H 15 pz Ryd( 2p) 0.00020 1.90401 322 H 16 S Val( 1S) 0.76384 0.04551 323 H 16 S Ryd( 2S) 0.00080 1.25654 324 H 16 S Ryd( 3S) 0.00015 1.75061 325 H 16 px Ryd( 2p) 0.00020 2.72101 326 H 16 py Ryd( 2p) 0.00029 2.79203 327 H 16 pz Ryd( 2p) 0.00019 1.92210 328 O 17 S Cor( 1S) 1.99975 -18.85692 329 O 17 S Val( 2S) 1.70030 -0.90597 330 O 17 S Ryd( 4S) 0.00031 1.76606 331 O 17 S Ryd( 3S) 0.00018 1.59181 332 O 17 S Ryd( 5S) 0.00000 49.57875 333 O 17 px Val( 2p) 1.73787 -0.29375 334 O 17 px Ryd( 3p) 0.00145 0.72051 335 O 17 px Ryd( 4p) 0.00016 1.12851 336 O 17 px Ryd( 5p) 0.00004 5.32403 337 O 17 py Val( 2p) 1.67940 -0.30093 338 O 17 py Ryd( 3p) 0.00142 0.72988 339 O 17 py Ryd( 4p) 0.00012 1.20870 340 O 17 py Ryd( 5p) 0.00005 5.45864 341 O 17 pz Val( 2p) 1.45791 -0.26758 342 O 17 pz Ryd( 3p) 0.00098 0.55594 343 O 17 pz Ryd( 4p) 0.00006 0.91908 344 O 17 pz Ryd( 5p) 0.00000 4.97078 345 O 17 dxy Ryd( 3d) 0.00685 2.00415 346 O 17 dxy Ryd( 4d) 0.00003 6.99079 347 O 17 dxz Ryd( 3d) 0.00247 1.53526 348 O 17 dxz Ryd( 4d) 0.00002 6.78966 349 O 17 dyz Ryd( 3d) 0.00365 1.55066 350 O 17 dyz Ryd( 4d) 0.00003 6.81705 351 O 17 dx2y2 Ryd( 3d) 0.00637 1.85760 352 O 17 dx2y2 Ryd( 4d) 0.00009 7.00233 353 O 17 dz2 Ryd( 3d) 0.00231 1.72611 354 O 17 dz2 Ryd( 4d) 0.00001 6.87235 355 H 18 S Val( 1S) 0.81261 0.00033 356 H 18 S Ryd( 2S) 0.00033 0.50525 357 H 18 S Ryd( 3S) 0.00015 2.19830 358 H 18 px Ryd( 2p) 0.00052 2.79731 359 H 18 py Ryd( 2p) 0.00009 1.84130 360 H 18 pz Ryd( 2p) 0.00010 1.79895 361 H 19 S Val( 1S) 0.80984 0.00243 362 H 19 S Ryd( 2S) 0.00094 0.59583 363 H 19 S Ryd( 3S) 0.00018 2.17286 364 H 19 px Ryd( 2p) 0.00021 1.92759 365 H 19 py Ryd( 2p) 0.00016 2.13298 366 H 19 pz Ryd( 2p) 0.00037 2.45578 367 H 20 S Val( 1S) 0.80984 0.00243 368 H 20 S Ryd( 2S) 0.00094 0.59583 369 H 20 S Ryd( 3S) 0.00018 2.17286 370 H 20 px Ryd( 2p) 0.00021 1.92759 371 H 20 py Ryd( 2p) 0.00016 2.13298 372 H 20 pz Ryd( 2p) 0.00037 2.45578 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 7 WARNING: Population inversion found on atom C 1 Population inversion found on atom O 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom H 10 Population inversion found on atom C 12 Population inversion found on atom O 13 Population inversion found on atom O 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.20811 1.99924 4.19479 0.01408 6.20811 O 2 -0.55535 1.99972 6.53252 0.02311 8.55535 C 3 0.80861 1.99927 3.15441 0.03772 5.19139 C 4 -0.12872 1.99890 4.10870 0.02113 6.12872 C 5 -0.15963 1.99908 4.14096 0.01959 6.15963 C 6 -0.16499 1.99908 4.14731 0.01860 6.16499 C 7 -0.14827 1.99896 4.13002 0.01930 6.14827 C 8 -0.15228 1.99906 4.13364 0.01959 6.15228 C 9 -0.16404 1.99908 4.14639 0.01857 6.16404 H 10 0.22803 0.00000 0.77045 0.00152 0.77197 H 11 0.23006 0.00000 0.76792 0.00202 0.76994 C 12 0.42820 1.99937 3.53879 0.03365 5.57180 O 13 -0.52914 1.99977 6.50294 0.02643 8.52914 H 14 0.10851 0.00000 0.88810 0.00339 0.89149 H 15 0.21162 0.00000 0.78658 0.00180 0.78838 H 16 0.23452 0.00000 0.76384 0.00164 0.76548 O 17 -0.60181 1.99975 6.57548 0.02659 8.60181 H 18 0.18621 0.00000 0.81261 0.00119 0.81379 H 19 0.18830 0.00000 0.80984 0.00186 0.81170 H 20 0.18830 0.00000 0.80984 0.00186 0.81170 ======================================================================= * Total * 0.00000 23.99125 61.71513 0.29362 86.00000 Natural Population -------------------------------------------------------- Core 23.99125 ( 99.9635% of 24) Valence 61.71513 ( 99.5405% of 62) Natural Minimal Basis 85.70638 ( 99.6586% of 86) Natural Rydberg Basis 0.29362 ( 0.3414% of 86) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.10)3p( 0.01) O 2 [core]2S( 1.62)2p( 4.91)3d( 0.01) C 3 [core]2S( 0.75)2p( 2.40)4p( 0.03)4d( 0.01) C 4 [core]2S( 0.91)2p( 3.20)4p( 0.01) C 5 [core]2S( 0.95)2p( 3.20)4p( 0.01) C 6 [core]2S( 0.94)2p( 3.20)4p( 0.01) C 7 [core]2S( 0.92)2p( 3.21)4p( 0.01) C 8 [core]2S( 0.95)2p( 3.19)4p( 0.01) C 9 [core]2S( 0.95)2p( 3.20)4p( 0.01) H 10 1S( 0.77) H 11 1S( 0.77) C 12 [core]2S( 0.91)2p( 2.63)3S( 0.01)4p( 0.02) O 13 [core]2S( 1.70)2p( 4.80)3p( 0.01)3d( 0.02) H 14 1S( 0.89) H 15 1S( 0.79) H 16 1S( 0.76) O 17 [core]2S( 1.70)2p( 4.88)3d( 0.02) H 18 1S( 0.81) H 19 1S( 0.81) H 20 1S( 0.81) 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 81.35370 4.64630 12 24 0 7 8 6 0.47 2(2) 1.90 81.35370 4.64630 12 24 0 7 8 6 0.47 3(1) 1.80 81.55530 4.44470 12 23 0 8 5 6 0.47 4(2) 1.80 81.55530 4.44470 12 23 0 8 5 6 0.47 5(1) 1.70 82.07519 3.92481 12 22 0 9 3 5 0.47 6(2) 1.70 82.07519 3.92481 12 22 0 9 3 5 0.47 7(1) 1.60 83.95583 2.04417 12 25 0 6 0 5 0.45 8(2) 1.60 83.36161 2.63839 12 24 0 7 1 5 0.38 9(3) 1.60 83.95583 2.04417 12 25 0 6 0 5 0.45 10(4) 1.60 83.33046 2.66954 12 24 0 7 1 5 0.47 11(5) 1.60 83.36161 2.63839 12 24 0 7 1 5 0.38 12(6) 1.60 83.95583 2.04417 12 25 0 6 0 5 0.45 13(7) 1.60 83.33046 2.66954 12 24 0 7 1 5 0.47 14(8) 1.60 83.36161 2.63839 12 24 0 7 1 5 0.38 15(9) 1.60 83.95583 2.04417 12 25 0 6 0 5 0.45 16(1) 1.50 83.95583 2.04417 12 25 0 6 0 5 0.45 17(2) 1.50 83.90869 2.09131 12 25 0 6 0 5 0.47 18(3) 1.50 83.36161 2.63839 12 24 0 7 1 5 0.38 19(4) 1.50 83.95583 2.04417 12 25 0 6 0 5 0.45 20(5) 1.50 83.90869 2.09131 12 25 0 6 0 5 0.47 21(6) 1.50 83.36161 2.63839 12 24 0 7 1 5 0.38 22(7) 1.50 83.95583 2.04417 12 25 0 6 0 5 0.45 23(8) 1.50 83.90869 2.09131 12 25 0 6 0 5 0.47 24(9) 1.50 83.36161 2.63839 12 24 0 7 1 5 0.38 25(1) 1.60 83.95583 2.04417 12 25 0 6 0 5 0.45 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 7 -------------------------------------------------------- Core 23.99125 ( 99.964% of 24) Valence Lewis 59.96458 ( 96.717% of 62) ================== ============================ Total Lewis 83.95583 ( 97.623% of 86) ----------------------------------------------------- Valence non-Lewis 1.87060 ( 2.175% of 86) Rydberg non-Lewis 0.17357 ( 0.202% of 86) ================== ============================ Total non-Lewis 2.04417 ( 2.377% of 86) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99140) BD ( 1) C 1 - O 2 ( 30.54%) 0.5526* C 1 s( 20.96%)p 3.77( 78.90%)d 0.01( 0.14%) -0.0001 -0.4557 0.0431 0.0013 0.0008 -0.3367 -0.0078 0.0085 -0.0025 0.8200 -0.0555 -0.0014 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0197 -0.0059 0.0000 -0.0000 0.0000 -0.0000 0.0234 -0.0061 0.0193 -0.0035 ( 69.46%) 0.8334* O 2 s( 28.30%)p 2.53( 71.49%)d 0.01( 0.21%) 0.0001 -0.5316 0.0199 -0.0001 0.0000 0.2980 -0.0244 -0.0018 0.0017 -0.7908 -0.0002 0.0102 0.0027 0.0000 0.0000 0.0000 0.0000 0.0037 0.0015 0.0000 0.0000 0.0000 0.0000 0.0373 0.0024 0.0270 -0.0008 2. (1.99227) BD ( 1) C 1 - H 18 ( 59.46%) 0.7711* C 1 s( 25.82%)p 2.87( 74.12%)d 0.00( 0.06%) 0.0001 -0.5081 0.0008 -0.0023 -0.0001 0.8580 0.0106 0.0001 -0.0008 0.0706 0.0024 -0.0021 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0045 0.0048 0.0000 -0.0000 0.0000 0.0000 -0.0214 0.0017 0.0081 -0.0060 ( 40.54%) 0.6367* H 18 s( 99.94%)p 0.00( 0.06%) -0.9997 0.0006 0.0002 -0.0237 -0.0016 0.0000 3. (1.99434) BD ( 1) C 1 - H 19 ( 59.76%) 0.7731* C 1 s( 26.70%)p 2.74( 73.24%)d 0.00( 0.06%) 0.0000 0.5166 0.0110 -0.0008 0.0001 0.2730 0.0081 -0.0038 0.0018 0.3976 -0.0080 0.0021 -0.0015 0.7068 0.0093 0.0031 0.0010 0.0086 0.0003 0.0091 -0.0053 0.0155 -0.0018 0.0003 0.0001 0.0129 -0.0036 ( 40.24%) 0.6343* H 19 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0025 -0.0003 -0.0077 -0.0117 -0.0178 4. (1.99434) BD ( 1) C 1 - H 20 ( 59.76%) 0.7731* C 1 s( 26.70%)p 2.74( 73.24%)d 0.00( 0.06%) 0.0000 0.5166 0.0110 -0.0008 0.0001 0.2730 0.0081 -0.0038 0.0018 0.3976 -0.0080 0.0021 -0.0015 -0.7068 -0.0093 -0.0031 -0.0010 0.0086 0.0003 -0.0091 0.0053 -0.0155 0.0018 0.0003 0.0001 0.0129 -0.0036 ( 40.24%) 0.6343* H 20 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0025 -0.0003 -0.0077 -0.0117 0.0178 5. (1.99275) BD ( 1) O 2 - C 3 ( 68.79%) 0.8294* O 2 s( 32.88%)p 2.03( 66.87%)d 0.01( 0.25%) -0.0000 0.5734 0.0013 0.0004 -0.0002 0.8140 -0.0110 -0.0045 -0.0025 -0.0772 0.0024 0.0016 -0.0017 0.0000 0.0000 0.0000 0.0000 0.0085 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0416 0.0036 -0.0267 -0.0010 ( 31.21%) 0.5586* C 3 s( 27.46%)p 2.64( 72.42%)d 0.00( 0.13%) -0.0001 0.5240 -0.0009 -0.0014 -0.0012 -0.8350 0.0308 0.0054 -0.0088 0.1608 0.0092 0.0004 -0.0054 0.0000 0.0000 0.0000 0.0000 -0.0038 0.0032 0.0000 0.0000 0.0000 0.0000 0.0306 -0.0089 -0.0142 0.0056 6. (1.97264) BD ( 1) C 3 - C 4 ( 48.39%) 0.6956* C 3 s( 38.46%)p 1.60( 61.50%)d 0.00( 0.05%) 0.0001 -0.6198 -0.0189 -0.0031 -0.0008 -0.2453 -0.0132 0.0035 -0.0000 0.7443 0.0244 -0.0103 0.0017 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0171 -0.0053 -0.0001 -0.0090 ( 51.61%) 0.7184* C 4 s( 29.32%)p 2.41( 70.61%)d 0.00( 0.08%) -0.0000 -0.5414 -0.0075 -0.0009 -0.0001 0.2673 0.0042 -0.0007 -0.0007 -0.7964 -0.0150 0.0030 0.0028 0.0000 0.0000 0.0000 0.0000 0.0148 0.0063 0.0000 0.0000 0.0000 0.0000 0.0144 0.0108 0.0140 0.0026 7. (1.99524) BD ( 1) C 3 - O 17 ( 35.00%) 0.5916* C 3 s( 33.99%)p 1.94( 65.92%)d 0.00( 0.09%) 0.0001 0.5824 -0.0266 -0.0037 -0.0013 0.4880 -0.0326 -0.0068 0.0004 0.6461 -0.0494 -0.0065 0.0002 0.0000 0.0000 0.0000 0.0000 0.0237 -0.0093 0.0000 0.0000 0.0000 0.0000 -0.0061 0.0019 -0.0138 0.0052 ( 65.00%) 0.8062* O 17 s( 41.21%)p 1.41( 58.26%)d 0.01( 0.52%) 0.0000 0.6419 -0.0080 -0.0056 -0.0001 -0.4773 0.0094 -0.0012 0.0016 -0.5955 0.0108 -0.0033 0.0021 0.0000 0.0000 0.0000 0.0000 0.0618 0.0042 0.0000 0.0000 0.0000 0.0000 -0.0108 -0.0012 -0.0357 -0.0024 8. (1.98175) BD ( 2) C 3 - O 17 ( 29.95%) 0.5473* C 3 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 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 0.9985 0.0238 0.0248 -0.0155 0.0000 0.0000 0.0248 0.0002 0.0316 0.0040 0.0000 0.0000 0.0000 0.0000 ( 70.05%) 0.8370* O 17 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 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 0.0045 -0.0014 0.0000 0.0000 -0.0400 -0.0004 -0.0482 -0.0007 0.0000 0.0000 0.0000 0.0000 9. (1.97305) BD ( 1) C 4 - C 5 ( 51.16%) 0.7153* C 4 s( 34.99%)p 1.86( 64.93%)d 0.00( 0.08%) -0.0001 0.5915 -0.0061 -0.0009 -0.0000 0.7941 -0.0117 -0.0052 0.0005 -0.1354 -0.0155 0.0020 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0034 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0072 0.0141 -0.0221 -0.0006 ( 48.84%) 0.6988* C 5 s( 34.90%)p 1.86( 64.98%)d 0.00( 0.12%) 0.0001 0.5907 -0.0073 -0.0018 0.0009 -0.7871 0.0022 0.0134 -0.0018 0.1716 -0.0266 -0.0015 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0010 -0.0050 0.0000 0.0000 0.0000 0.0000 0.0179 0.0098 -0.0265 0.0039 10. (1.62249) BD ( 2) C 4 - C 5 ( 52.69%) 0.7259* C 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0020 0.0119 0.0043 0.0000 0.0000 0.0046 0.0091 0.0017 -0.0056 0.0000 0.0000 0.0000 0.0000 ( 47.31%) 0.6878* C 5 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 0.0064 0.0163 0.0033 0.0000 0.0000 -0.0171 -0.0053 -0.0102 0.0010 0.0000 0.0000 0.0000 0.0000 11. (1.97502) BD ( 1) C 4 - C 9 ( 51.25%) 0.7159* C 4 s( 35.58%)p 1.81( 64.34%)d 0.00( 0.08%) -0.0000 0.5965 -0.0067 -0.0002 -0.0000 -0.5449 0.0197 0.0024 0.0009 -0.5882 -0.0081 0.0051 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0093 0.0143 0.0000 0.0000 0.0000 0.0000 -0.0022 -0.0016 -0.0218 -0.0007 ( 48.75%) 0.6982* C 9 s( 34.88%)p 1.86( 65.01%)d 0.00( 0.11%) 0.0001 0.5906 -0.0085 0.0001 0.0005 0.5043 0.0148 -0.0090 0.0021 0.6284 -0.0225 -0.0080 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0174 0.0105 0.0000 0.0000 0.0000 0.0000 0.0025 -0.0029 -0.0255 0.0032 12. (1.97837) BD ( 1) C 5 - C 6 ( 49.93%) 0.7066* C 5 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.10%) 0.0000 0.5990 -0.0191 0.0005 0.0000 0.2876 -0.0450 0.0001 -0.0003 -0.7450 -0.0007 0.0115 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0054 -0.0082 0.0000 0.0000 0.0000 0.0000 -0.0170 -0.0080 -0.0239 0.0028 ( 50.07%) 0.7076* C 6 s( 35.95%)p 1.78( 63.94%)d 0.00( 0.11%) 0.0000 0.5994 -0.0141 -0.0010 0.0001 -0.2362 -0.0338 0.0078 -0.0013 0.7626 -0.0273 -0.0094 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0107 -0.0091 -0.0246 0.0043 13. (1.97795) BD ( 1) C 5 - H 16 ( 61.81%) 0.7862* C 5 s( 29.07%)p 2.44( 70.89%)d 0.00( 0.04%) -0.0003 0.5388 0.0206 0.0010 -0.0008 0.5441 0.0085 0.0037 -0.0000 0.6424 0.0085 -0.0004 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0150 0.0096 0.0000 0.0000 0.0000 0.0000 -0.0038 -0.0015 -0.0098 -0.0028 ( 38.19%) 0.6180* H 16 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0008 -0.0125 -0.0168 0.0000 14. (1.97559) BD ( 1) C 6 - C 7 ( 49.03%) 0.7002* C 6 s( 35.40%)p 1.82( 64.49%)d 0.00( 0.11%) 0.0000 0.5950 -0.0059 0.0004 0.0008 -0.5044 -0.0126 0.0115 -0.0018 -0.6240 0.0265 0.0091 0.0006 0.0000 0.0000 0.0000 0.0000 0.0182 0.0094 0.0000 0.0000 0.0000 0.0000 0.0033 -0.0037 -0.0244 0.0039 ( 50.97%) 0.7139* C 7 s( 34.76%)p 1.87( 65.16%)d 0.00( 0.08%) -0.0000 0.5895 -0.0070 -0.0008 0.0002 0.5382 -0.0186 -0.0035 -0.0005 0.6012 0.0082 -0.0056 0.0010 0.0000 0.0000 0.0000 0.0000 0.0102 0.0145 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.0018 -0.0209 -0.0007 15. (1.62385) BD ( 2) C 6 - C 7 ( 48.02%) 0.6930* C 6 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 0.0126 0.0195 0.0029 0.0000 0.0000 -0.0163 -0.0039 -0.0064 -0.0012 0.0000 0.0000 0.0000 0.0000 ( 51.98%) 0.7210* C 7 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 0.0080 0.0132 0.0039 0.0000 0.0000 0.0096 0.0014 0.0052 0.0079 0.0000 0.0000 0.0000 0.0000 16. (1.97840) BD ( 1) C 6 - H 15 ( 60.71%) 0.7792* C 6 s( 28.50%)p 2.51( 71.45%)d 0.00( 0.04%) -0.0004 0.5336 0.0162 0.0001 -0.0009 0.8295 0.0101 0.0013 -0.0025 -0.1622 -0.0088 0.0019 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0070 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0140 0.0099 -0.0094 -0.0026 ( 39.29%) 0.6268* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0024 0.0007 -0.0205 0.0033 0.0000 17. (1.97338) BD ( 1) C 7 - C 8 ( 51.16%) 0.7153* C 7 s( 34.97%)p 1.86( 64.97%)d 0.00( 0.07%) -0.0000 0.5913 -0.0057 0.0002 0.0004 -0.7949 0.0109 0.0069 -0.0005 0.1315 0.0165 -0.0033 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0075 -0.0044 0.0000 0.0000 0.0000 0.0000 0.0061 0.0141 -0.0188 -0.0017 ( 48.84%) 0.6988* C 8 s( 34.86%)p 1.87( 65.03%)d 0.00( 0.11%) 0.0001 0.5903 -0.0068 -0.0002 0.0007 0.7873 -0.0032 -0.0133 0.0020 -0.1717 0.0292 -0.0002 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0059 0.0000 0.0000 0.0000 0.0000 0.0202 0.0080 -0.0242 0.0032 18. (1.98154) BD ( 1) C 7 - C 12 ( 52.77%) 0.7264* C 7 s( 30.17%)p 2.31( 69.77%)d 0.00( 0.06%) 0.0001 -0.5493 -0.0055 -0.0007 0.0007 -0.2782 0.0021 0.0007 0.0013 0.7876 0.0084 -0.0026 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0082 0.0094 0.0000 0.0000 0.0000 0.0000 0.0122 0.0094 0.0124 0.0025 ( 47.23%) 0.6873* C 12 s( 37.76%)p 1.65( 62.19%)d 0.00( 0.05%) -0.0003 -0.6145 0.0002 -0.0057 -0.0009 0.3001 0.0068 -0.0048 -0.0007 -0.7291 0.0001 0.0118 0.0007 0.0000 0.0000 0.0000 0.0000 0.0147 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0128 -0.0037 0.0048 -0.0071 19. (1.97838) BD ( 1) C 8 - C 9 ( 49.89%) 0.7063* C 8 s( 35.96%)p 1.78( 63.93%)d 0.00( 0.11%) 0.0000 0.5994 -0.0171 -0.0009 0.0000 -0.2874 0.0441 0.0001 -0.0001 0.7447 0.0008 -0.0109 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0068 -0.0075 0.0000 0.0000 0.0000 0.0000 -0.0192 -0.0064 -0.0249 0.0043 ( 50.11%) 0.7079* C 9 s( 36.13%)p 1.76( 63.77%)d 0.00( 0.10%) 0.0000 0.6009 -0.0155 0.0002 -0.0001 0.2421 0.0349 -0.0075 0.0011 -0.7596 0.0272 0.0087 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0143 -0.0061 0.0000 0.0000 0.0000 0.0000 -0.0091 -0.0097 -0.0239 0.0027 20. (1.64202) BD ( 2) C 8 - C 9 ( 49.52%) 0.7037* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0118 0.0190 0.0021 0.0000 0.0000 0.0073 -0.0023 0.0184 0.0044 0.0000 0.0000 0.0000 0.0000 ( 50.48%) 0.7105* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0131 0.0198 0.0035 0.0000 0.0000 0.0166 0.0016 -0.0085 -0.0057 0.0000 0.0000 0.0000 0.0000 21. (1.97792) BD ( 1) C 8 - H 11 ( 61.63%) 0.7850* C 8 s( 29.06%)p 2.44( 70.89%)d 0.00( 0.04%) 0.0004 -0.5388 -0.0186 -0.0005 0.0008 0.5438 0.0085 0.0025 -0.0000 0.6427 0.0095 0.0000 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.0149 -0.0096 0.0000 0.0000 0.0000 0.0000 0.0035 0.0015 0.0092 0.0028 ( 38.37%) 0.6195* H 11 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0024 -0.0007 -0.0128 -0.0164 0.0000 22. (1.97837) BD ( 1) C 9 - H 10 ( 61.48%) 0.7841* C 9 s( 28.85%)p 2.46( 71.10%)d 0.00( 0.05%) 0.0003 -0.5367 -0.0191 0.0003 0.0004 0.8278 0.0104 0.0005 -0.0026 -0.1602 -0.0009 0.0042 0.0039 0.0000 0.0000 0.0000 0.0000 0.0092 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0135 -0.0093 0.0116 0.0017 ( 38.52%) 0.6207* H 10 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0005 -0.0195 0.0043 0.0000 23. (1.99594) BD ( 1) C 12 - O 13 ( 34.72%) 0.5892* C 12 s( 32.32%)p 2.09( 67.57%)d 0.00( 0.11%) 0.0000 0.5640 -0.0711 -0.0041 -0.0026 -0.4712 0.0225 0.0084 -0.0018 -0.6688 0.0765 0.0015 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0273 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0069 0.0029 -0.0151 0.0039 ( 65.28%) 0.8080* O 13 s( 41.59%)p 1.39( 57.91%)d 0.01( 0.50%) 0.0000 0.6444 -0.0248 0.0013 -0.0002 0.4454 -0.0114 0.0017 -0.0010 0.6168 -0.0086 0.0001 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0584 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.0007 -0.0336 -0.0017 24. (1.97792) BD ( 2) C 12 - O 13 ( 33.26%) 0.5767* C 12 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0293 0.0271 -0.0092 0.0000 0.0000 -0.0209 0.0009 -0.0283 -0.0051 0.0000 0.0000 0.0000 0.0000 ( 66.74%) 0.8169* O 13 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0137 0.0000 -0.0030 0.0000 0.0000 0.0340 0.0004 0.0491 0.0007 0.0000 0.0000 0.0000 0.0000 25. (1.98640) BD ( 1) C 12 - H 14 ( 57.19%) 0.7563* C 12 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) -0.0003 0.5482 0.0414 -0.0026 0.0006 0.8255 0.0224 -0.0114 0.0029 -0.1217 0.0136 -0.0026 -0.0065 0.0000 0.0000 0.0000 0.0000 -0.0029 0.0009 0.0000 0.0000 0.0000 0.0000 0.0219 -0.0029 -0.0079 -0.0034 ( 42.81%) 0.6543* H 14 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0094 0.0008 -0.0246 0.0039 0.0000 26. (1.99924) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 0.0000 -0.0002 -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 27. (1.99972) CR ( 1) O 2 s(100.00%) 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. (1.99927) CR ( 1) C 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0001 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. (1.99890) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 30. (1.99908) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0002 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 31. (1.99908) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 32. (1.99896) CR ( 1) C 7 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 33. (1.99906) CR ( 1) C 8 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 34. (1.99908) CR ( 1) C 9 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 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 35. (1.99937) CR ( 1) C 12 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 -0.0000 0.0000 0.0003 0.0000 -0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 36. (1.99976) CR ( 1) O 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0003 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 37. (1.99974) CR ( 1) O 17 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 0.0002 -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 38. (1.96518) LP ( 1) O 2 s( 38.78%)p 1.58( 61.09%)d 0.00( 0.13%) -0.0002 0.6226 0.0111 0.0008 0.0002 -0.4955 -0.0068 -0.0087 -0.0033 -0.6043 -0.0031 0.0010 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0337 0.0026 0.0000 0.0000 0.0000 0.0000 0.0042 -0.0008 0.0131 0.0002 39. (1.79183) LP ( 2) O 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0070 0.0048 0.0002 0.0000 0.0000 0.0346 -0.0013 0.0253 -0.0015 0.0000 0.0000 0.0000 0.0000 40. (1.98514) LP ( 1) O 13 s( 58.41%)p 0.71( 41.50%)d 0.00( 0.09%) -0.0004 0.7641 0.0134 -0.0009 0.0001 -0.3650 0.0030 0.0004 -0.0033 -0.5308 0.0007 -0.0008 -0.0046 -0.0000 -0.0000 -0.0000 -0.0000 -0.0225 -0.0004 -0.0000 -0.0000 -0.0000 -0.0000 0.0093 -0.0000 0.0170 0.0006 41. (1.88087) LP ( 2) O 13 s( 0.02%)p99.99( 99.72%)d12.53( 0.26%) 0.0001 0.0114 0.0015 0.0089 0.0000 -0.8150 -0.0126 -0.0019 0.0009 0.5767 0.0109 -0.0035 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0190 0.0016 0.0000 0.0000 0.0000 0.0000 -0.0476 0.0024 -0.0010 -0.0002 42. (1.97952) LP ( 1) O 17 s( 58.74%)p 0.70( 41.15%)d 0.00( 0.10%) -0.0004 0.7664 0.0041 0.0034 0.0000 0.4009 -0.0008 0.0008 0.0025 0.5008 -0.0016 0.0018 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0266 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0048 0.0003 0.0175 0.0005 43. (1.85073) LP ( 2) O 17 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0001 -0.0004 0.0044 -0.0001 -0.0000 -0.7789 -0.0090 0.0055 -0.0001 0.6242 0.0068 -0.0038 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0132 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0569 -0.0026 -0.0006 0.0003 44. (0.00329) RY*( 1) C 1 s( 15.19%)p 4.35( 66.07%)d 1.23( 18.74%) -0.0000 0.0030 0.3881 0.0328 -0.0112 -0.0068 0.7420 0.0997 -0.0561 -0.0395 -0.2857 0.1170 0.0105 0.0000 0.0000 0.0000 0.0000 0.3526 0.1879 0.0000 0.0000 0.0000 0.0000 -0.1371 -0.0546 0.0352 -0.0685 45. (0.00169) RY*( 2) C 1 s( 0.00%)p 1.00( 36.56%)d 1.74( 63.44%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0215 0.4549 0.3922 0.0660 -0.0000 -0.0000 -0.2474 -0.2597 0.6962 0.1452 -0.0000 -0.0000 0.0000 0.0000 46. (0.00164) RY*( 3) C 1 s( 8.70%)p10.32( 89.78%)d 0.17( 1.52%) -0.0000 0.0184 0.2932 -0.0012 -0.0265 0.0243 -0.4497 0.0807 -0.0720 -0.0543 -0.7969 0.2026 0.0648 -0.0000 -0.0000 -0.0000 0.0000 -0.0799 -0.0536 -0.0000 0.0000 0.0000 0.0000 0.0409 0.0090 0.0378 0.0525 47. (0.00039) RY*( 4) C 1 s( 14.42%)p 2.14( 30.93%)d 3.79( 54.65%) 0.0000 -0.0013 0.3752 -0.0578 0.0114 -0.0147 -0.3109 -0.0387 0.2476 0.0032 0.3043 0.1780 0.1591 0.0000 0.0000 0.0000 0.0000 0.1743 0.0544 0.0000 -0.0000 0.0000 0.0000 -0.6680 -0.1229 0.1981 0.1120 48. (0.00029) RY*( 5) C 1 s( 26.99%)p 1.24( 33.43%)d 1.47( 39.58%) 0.0000 -0.0027 0.4284 -0.2937 0.0115 -0.0034 0.2046 -0.4804 -0.0276 -0.0028 0.1115 0.1683 -0.1419 0.0000 0.0000 0.0000 0.0000 -0.5804 -0.1084 0.0000 -0.0000 0.0000 0.0000 0.1432 -0.0613 0.0635 0.1373 49. (0.00013) RY*( 6) C 1 s( 0.00%)p 1.00( 69.13%)d 0.45( 30.87%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0021 -0.5982 0.4940 -0.2990 -0.0000 0.0000 0.2170 0.3561 0.3627 -0.0572 -0.0000 -0.0000 0.0000 0.0000 50. (0.00005) RY*( 7) C 1 s( 0.00%)p 1.00( 38.37%)d 1.61( 61.63%) 51. (0.00004) RY*( 8) C 1 s( 1.35%)p45.87( 61.77%)d27.39( 36.88%) 52. (0.00000) RY*( 9) C 1 s( 1.35%)p66.40( 89.68%)d 6.64( 8.97%) 53. (0.00000) RY*(10) C 1 s( 15.95%)p 1.37( 21.93%)d 3.90( 62.13%) 54. (0.00001) RY*(11) C 1 s( 84.83%)p 0.05( 4.48%)d 0.13( 10.69%) 55. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 95.76%)d 0.04( 4.24%) 56. (0.00000) RY*(13) C 1 s( 0.07%)p99.99( 94.82%)d75.26( 5.11%) 57. (0.00001) RY*(14) C 1 s( 8.67%)p 2.69( 23.29%)d 7.84( 68.03%) 58. (0.00000) RY*(15) C 1 s( 0.00%)p 1.00( 4.26%)d22.47( 95.74%) 59. (0.00000) RY*(16) C 1 s( 98.40%)p 0.01( 1.00%)d 0.01( 0.59%) 60. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 54.86%)d 0.82( 45.14%) 61. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 1.13%)d87.55( 98.87%) 62. (0.00000) RY*(19) C 1 s( 11.70%)p 4.81( 56.26%)d 2.74( 32.04%) 63. (0.00000) RY*(20) C 1 s( 0.26%)p42.76( 11.06%)d99.99( 88.68%) 64. (0.00000) RY*(21) C 1 s( 0.52%)p18.80( 9.71%)d99.99( 89.77%) 65. (0.00000) RY*(22) C 1 s( 11.45%)p 0.54( 6.20%)d 7.19( 82.35%) 66. (0.00266) RY*( 1) O 2 s( 0.00%)p 1.00( 97.19%)d 0.03( 2.81%) 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 -0.0005 0.9609 -0.2203 0.0099 0.0000 0.0000 -0.0410 0.0097 -0.1496 -0.0631 0.0000 0.0000 0.0000 0.0000 67. (0.00244) RY*( 2) O 2 s( 10.30%)p 7.79( 80.30%)d 0.91( 9.39%) 0.0000 0.0094 0.3206 0.0116 0.0017 -0.0036 -0.5482 0.0950 -0.0167 0.0167 -0.6743 -0.1954 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2310 0.1162 -0.0000 -0.0000 -0.0000 -0.0000 -0.0834 -0.0307 0.1384 0.0017 68. (0.00111) RY*( 3) O 2 s( 13.35%)p 6.00( 80.02%)d 0.50( 6.64%) 0.0000 0.0093 0.3199 -0.1761 0.0013 0.0107 0.1300 0.7645 -0.1138 0.0050 0.0521 0.4265 -0.0343 0.0000 0.0000 0.0000 0.0000 -0.1186 0.0606 0.0000 0.0000 0.0000 0.0000 -0.1089 -0.0974 0.1649 -0.0101 69. (0.00067) RY*( 4) O 2 s( 10.05%)p 8.02( 80.59%)d 0.93( 9.37%) 0.0000 -0.0106 0.2629 -0.1763 -0.0130 0.0069 0.6790 -0.1008 -0.1841 -0.0040 -0.4731 -0.2754 0.0319 -0.0000 -0.0000 -0.0000 -0.0000 -0.2158 0.0043 -0.0000 -0.0000 -0.0000 -0.0000 0.1828 -0.0632 -0.0974 0.0130 70. (0.00046) RY*( 5) O 2 s( 19.97%)p 3.71( 74.06%)d 0.30( 5.97%) -0.0000 -0.0002 0.4229 0.1441 -0.0052 0.0037 -0.0092 0.2386 0.1198 -0.0089 0.4360 -0.6921 -0.0080 -0.0000 -0.0000 -0.0000 -0.0000 0.0374 -0.0881 -0.0000 -0.0000 -0.0000 -0.0000 -0.1537 -0.0969 -0.1321 -0.0100 71. (0.00028) RY*( 6) O 2 s( 0.00%)p 1.00( 50.14%)d 0.99( 49.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0120 0.0782 0.7019 -0.0494 0.0000 0.0000 0.0254 -0.0913 -0.6535 0.2501 0.0000 0.0000 0.0000 0.0000 72. (0.00025) RY*( 7) O 2 s( 35.00%)p 0.67( 23.46%)d 1.19( 41.53%) -0.0000 0.0080 0.5690 0.1617 -0.0070 -0.0270 0.0984 -0.2677 0.0810 0.0182 0.1153 0.3611 0.0444 0.0000 0.0000 0.0000 0.0000 0.4636 -0.3053 0.0000 0.0000 0.0000 0.0000 0.3177 0.0425 0.0041 -0.0663 73. (0.00015) RY*( 8) O 2 s( 22.44%)p 0.72( 16.18%)d 2.74( 61.38%) 0.0000 -0.0161 0.2426 0.4053 -0.0316 -0.0014 -0.2950 -0.1469 -0.1757 0.0336 0.0516 0.1344 -0.0212 -0.0000 -0.0000 -0.0000 -0.0000 -0.6644 0.0820 -0.0000 -0.0000 -0.0000 -0.0000 0.2864 -0.2735 -0.0940 -0.0034 74. (0.00012) RY*( 9) O 2 s( 45.84%)p 0.73( 33.63%)d 0.45( 20.54%) 0.0000 0.0039 -0.0244 0.6765 0.0080 0.0247 0.2981 0.0456 0.4032 -0.0206 -0.2398 0.1374 0.0729 0.0000 0.0000 0.0000 0.0000 -0.0485 0.0374 0.0000 0.0000 0.0000 0.0000 -0.4434 0.0471 0.0195 -0.0489 75. (0.00009) RY*(10) O 2 s( 0.00%)p 1.00( 21.33%)d 3.69( 78.67%) 76. (0.00007) RY*(11) O 2 s( 18.20%)p 1.56( 28.37%)d 2.94( 53.43%) 77. (0.00002) RY*(12) O 2 s( 0.00%)p 1.00( 27.28%)d 2.67( 72.72%) 78. (0.00002) RY*(13) O 2 s( 0.73%)p11.63( 8.52%)d99.99( 90.75%) 79. (0.00000) RY*(14) O 2 s( 1.47%)p 3.20( 4.70%)d63.91( 93.83%) 80. (0.00000) RY*(15) O 2 s( 0.00%)p 1.00( 4.87%)d19.53( 95.13%) 81. (0.00000) RY*(16) O 2 s( 99.90%)p 0.00( 0.03%)d 0.00( 0.07%) 82. (0.00000) RY*(17) O 2 s( 17.25%)p 4.13( 71.19%)d 0.67( 11.56%) 83. (0.00000) RY*(18) O 2 s( 0.00%)p 1.00( 0.61%)d99.99( 99.39%) 84. (0.00000) RY*(19) O 2 s( 0.00%)p 1.00( 98.76%)d 0.01( 1.24%) 85. (0.00000) RY*(20) O 2 s( 4.55%)p 0.48( 2.18%)d20.51( 93.28%) 86. (0.00000) RY*(21) O 2 s( 0.59%)p99.99( 97.11%)d 3.90( 2.30%) 87. (0.00000) RY*(22) O 2 s( 0.42%)p 0.53( 0.22%)d99.99( 99.36%) 88. (0.01853) RY*( 1) C 3 s( 5.16%)p18.35( 94.64%)d 0.04( 0.20%) -0.0000 0.0203 0.2253 -0.0186 -0.0076 0.0550 0.7665 0.0019 0.0250 0.0332 0.5944 -0.0273 0.0075 0.0000 0.0000 0.0000 0.0000 0.0050 0.0014 0.0000 0.0000 0.0000 0.0000 0.0375 -0.0052 -0.0162 -0.0173 89. (0.00495) RY*( 2) C 3 s( 7.25%)p10.40( 75.42%)d 2.39( 17.33%) -0.0000 0.0305 0.2604 0.0607 -0.0090 -0.0097 -0.5623 -0.0149 -0.0153 0.0073 0.6576 0.0487 0.0513 0.0000 0.0000 0.0000 0.0000 0.0862 0.0220 0.0000 0.0000 0.0000 0.0000 -0.3948 0.0643 0.0585 0.0443 90. (0.00254) RY*( 3) C 3 s( 0.00%)p 1.00( 8.09%)d11.36( 91.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0413 -0.0459 0.2627 -0.0899 0.0000 0.0000 0.8515 0.1378 0.4086 0.0897 0.0000 0.0000 0.0000 0.0000 91. (0.00253) RY*( 4) C 3 s( 9.16%)p 1.64( 15.04%)d 8.28( 75.81%) 0.0000 0.0044 0.2869 -0.0957 -0.0086 0.0231 -0.2579 0.1553 0.1088 -0.0156 0.1553 -0.0906 -0.1216 0.0000 0.0000 0.0000 0.0000 0.3069 0.0239 0.0000 0.0000 0.0000 0.0000 0.8034 -0.0995 -0.0882 0.0104 92. (0.00105) RY*( 5) C 3 s( 0.00%)p 1.00( 21.32%)d 3.69( 78.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0235 0.3484 -0.2320 -0.1936 0.0000 0.0000 -0.3051 -0.1554 0.7718 0.2718 0.0000 0.0000 0.0000 0.0000 93. (0.00069) RY*( 6) C 3 s( 51.27%)p 0.65( 33.37%)d 0.30( 15.35%) -0.0000 -0.0163 0.7152 -0.0253 0.0183 -0.0144 0.0992 -0.2974 -0.2329 0.0189 -0.3670 0.1809 0.1149 0.0000 0.0000 0.0000 0.0000 0.2933 -0.0311 0.0000 0.0000 0.0000 0.0000 -0.1338 -0.0283 0.1008 0.1941 94. (0.00064) RY*( 7) C 3 s( 21.25%)p 0.54( 11.50%)d 3.16( 67.25%) -0.0000 0.0060 0.4477 -0.1050 -0.0321 0.0113 -0.0805 0.2390 0.1300 0.0267 -0.0809 0.0193 0.1634 -0.0000 -0.0000 -0.0000 -0.0000 -0.8111 0.0506 -0.0000 -0.0000 -0.0000 -0.0000 0.0863 0.0175 -0.0470 -0.0453 95. (0.00024) RY*( 8) C 3 s( 14.67%)p 3.18( 46.61%)d 2.64( 38.71%) -0.0000 0.0054 -0.2189 0.3135 -0.0230 0.0106 -0.0068 -0.0332 -0.1710 0.0015 0.1142 0.2571 0.5971 0.0000 0.0000 0.0000 0.0000 -0.0867 0.0645 0.0000 0.0000 0.0000 0.0000 0.3078 0.0322 0.3476 0.3985 96. (0.00020) RY*( 9) C 3 s( 0.00%)p 1.00( 72.49%)d 0.38( 27.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0104 0.7090 -0.3244 -0.3418 0.0000 0.0000 0.2220 0.2243 -0.2532 -0.3338 0.0000 0.0000 0.0000 0.0000 97. (0.00015) RY*(10) C 3 s( 13.52%)p 3.55( 48.06%)d 2.84( 38.41%) -0.0000 0.0026 0.0942 0.1295 0.3310 -0.0069 0.0416 0.2961 0.1182 0.0045 -0.0812 -0.5871 -0.1610 0.0000 0.0000 0.0000 0.0000 0.0275 -0.0807 0.0000 0.0000 0.0000 0.0000 -0.0926 0.1569 0.4555 0.3691 98. (0.00009) RY*(11) C 3 s( 13.88%)p 4.20( 58.23%)d 2.01( 27.90%) 99. (0.00005) RY*(12) C 3 s( 57.34%)p 0.52( 29.94%)d 0.22( 12.71%) 100. (0.00003) RY*(13) C 3 s( 26.87%)p 1.84( 49.55%)d 0.88( 23.58%) 101. (0.00001) RY*(14) C 3 s( 3.19%)p 3.17( 10.10%)d27.20( 86.72%) 102. (0.00002) RY*(15) C 3 s( 0.00%)p 1.00( 85.88%)d 0.16( 14.12%) 103. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 4.44%)d21.51( 95.56%) 104. (0.00001) RY*(17) C 3 s( 6.47%)p12.79( 82.82%)d 1.65( 10.71%) 105. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 10.41%)d 8.60( 89.59%) 106. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 97.53%)d 0.03( 2.47%) 107. (0.00001) RY*(20) C 3 s( 1.09%)p24.60( 26.86%)d65.99( 72.05%) 108. (0.00000) RY*(21) C 3 s( 48.70%)p 0.14( 6.85%)d 0.91( 44.46%) 109. (0.00001) RY*(22) C 3 s( 20.27%)p 0.55( 11.19%)d 3.38( 68.54%) 110. (0.00659) RY*( 1) C 4 s( 1.98%)p46.18( 91.56%)d 3.26( 6.46%) -0.0000 -0.0038 0.1398 -0.0148 0.0075 -0.0032 0.3753 0.0159 0.0180 0.0225 -0.8780 0.0303 -0.0415 -0.0000 -0.0000 -0.0000 -0.0000 0.0024 0.1351 -0.0000 -0.0000 -0.0000 -0.0000 -0.0639 0.1812 0.0895 -0.0379 111. (0.00594) RY*( 2) C 4 s( 0.23%)p99.99( 94.91%)d21.53( 4.86%) -0.0000 0.0006 0.0459 0.0085 -0.0090 -0.0207 -0.8962 -0.0244 0.0625 -0.0063 -0.3754 -0.0054 -0.0078 -0.0000 -0.0000 -0.0000 -0.0000 -0.1496 0.1146 -0.0000 -0.0000 -0.0000 -0.0000 0.0889 -0.0673 0.0256 -0.0042 112. (0.00109) RY*( 3) C 4 s( 58.95%)p 0.13( 7.45%)d 0.57( 33.59%) 0.0000 0.0059 0.7670 0.0357 -0.0017 0.0039 0.0727 0.0402 -0.0966 -0.0169 0.1921 -0.1161 -0.0873 0.0000 0.0000 0.0000 0.0000 -0.5214 0.1662 0.0000 0.0000 0.0000 0.0000 0.1297 0.0645 0.1236 -0.0123 113. (0.00082) RY*( 4) C 4 s( 0.00%)p 1.00( 68.48%)d 0.46( 31.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 0.8219 -0.0646 0.0715 0.0000 0.0000 -0.4898 0.0827 0.1611 -0.2063 0.0000 0.0000 0.0000 0.0000 114. (0.00079) RY*( 5) C 4 s( 16.09%)p 0.19( 3.01%)d 5.03( 80.90%) 0.0000 0.0124 0.4009 0.0093 -0.0004 -0.0031 -0.0182 -0.0429 0.0499 0.0057 -0.0571 -0.1036 0.1068 0.0000 0.0000 0.0000 0.0000 0.6086 -0.2945 0.0000 0.0000 0.0000 0.0000 0.5309 -0.1996 0.1412 -0.1008 115. (0.00055) RY*( 6) C 4 s( 17.31%)p 0.91( 15.67%)d 3.87( 67.01%) -0.0000 -0.0096 0.3840 -0.1598 -0.0079 -0.0014 -0.1351 -0.0391 0.2971 -0.0084 0.0291 -0.2130 0.0491 -0.0000 -0.0000 -0.0000 -0.0000 0.2614 -0.2423 -0.0000 -0.0000 -0.0000 -0.0000 -0.5902 0.2837 -0.3100 0.1348 116. (0.00049) RY*( 7) C 4 s( 0.00%)p 1.00( 9.22%)d 9.84( 90.78%) 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 -0.0105 0.2772 0.0993 0.0736 0.0000 0.0000 0.6234 0.6235 0.3364 0.1315 0.0000 0.0000 0.0000 0.0000 117. (0.00041) RY*( 8) C 4 s( 2.34%)p17.37( 40.74%)d24.28( 56.92%) 0.0000 0.0167 -0.0989 0.1094 0.0376 -0.0099 -0.0240 -0.5764 0.2603 -0.0067 0.0624 0.0256 -0.0460 0.0000 0.0000 0.0000 0.0000 -0.1343 -0.2933 0.0000 0.0000 0.0000 0.0000 -0.0460 0.3344 0.5644 -0.1805 118. (0.00021) RY*( 9) C 4 s( 0.00%)p 1.00( 1.76%)d55.96( 98.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 -0.1125 0.0406 0.0569 0.0000 0.0000 -0.0706 -0.4107 0.8671 0.2387 0.0000 0.0000 0.0000 0.0000 119. (0.00015) RY*(10) C 4 s( 12.30%)p 3.39( 41.67%)d 3.74( 46.03%) -0.0000 0.0055 0.0119 0.3492 -0.0306 -0.0005 -0.0623 0.2858 0.1430 0.0104 0.1310 0.1230 0.5275 0.0000 0.0000 0.0000 0.0000 0.1893 0.3951 0.0000 0.0000 0.0000 0.0000 0.0558 0.4864 0.1076 -0.1306 120. (0.00015) RY*(11) C 4 s( 0.00%)p 1.00( 8.77%)d10.41( 91.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 -0.2554 -0.1013 -0.1102 0.0000 0.0000 -0.5522 0.5547 0.0465 0.5455 0.0000 0.0000 0.0000 0.0000 121. (0.00014) RY*(12) C 4 s( 1.78%)p10.52( 18.71%)d44.73( 79.51%) 0.0000 0.0187 0.0687 0.0860 0.0729 0.0162 -0.0427 0.3837 0.0224 -0.0101 0.0466 -0.0237 -0.1857 0.0000 0.0000 0.0000 0.0000 0.1895 0.1065 0.0000 0.0000 0.0000 0.0000 -0.4796 -0.3836 0.5819 -0.1793 122. (0.00008) RY*(13) C 4 s( 29.18%)p 1.23( 35.83%)d 1.20( 34.99%) 123. (0.00005) RY*(14) C 4 s( 14.87%)p 4.20( 62.49%)d 1.52( 22.64%) 124. (0.00004) RY*(15) C 4 s( 31.10%)p 1.79( 55.80%)d 0.42( 13.10%) 125. (0.00004) RY*(16) C 4 s( 8.32%)p10.52( 87.56%)d 0.50( 4.12%) 126. (0.00003) RY*(17) C 4 s( 2.56%)p15.73( 40.28%)d22.32( 57.16%) 127. (0.00001) RY*(18) C 4 s( 0.00%)p 1.00( 15.90%)d 5.29( 84.10%) 128. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 98.51%)d 0.02( 1.49%) 129. (0.00000) RY*(20) C 4 s( 94.69%)p 0.04( 3.60%)d 0.02( 1.72%) 130. (0.00001) RY*(21) C 4 s( 0.00%)p 1.00( 97.38%)d 0.03( 2.62%) 131. (0.00000) RY*(22) C 4 s( 8.40%)p 0.10( 0.85%)d10.81( 90.76%) 132. (0.00641) RY*( 1) C 5 s( 0.08%)p99.99( 91.26%)d99.99( 8.66%) -0.0000 0.0207 -0.0157 -0.0021 -0.0084 -0.0162 0.5320 -0.0254 0.0083 -0.0233 0.7920 -0.0233 0.0195 0.0000 0.0000 0.0000 0.0000 -0.0852 0.2768 0.0000 0.0000 0.0000 0.0000 -0.0051 -0.0398 -0.0334 0.0070 133. (0.00269) RY*( 2) C 5 s( 1.87%)p50.56( 94.69%)d 1.83( 3.43%) 0.0000 0.0097 0.1350 0.0199 -0.0035 0.0205 0.7765 -0.1244 -0.0643 -0.0313 -0.5622 0.0200 0.0813 0.0000 0.0000 0.0000 0.0000 -0.0866 0.0559 0.0000 0.0000 0.0000 0.0000 0.0560 -0.1141 -0.0771 0.0400 134. (0.00095) RY*( 3) C 5 s( 0.00%)p 1.00( 79.27%)d 0.26( 20.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.8611 0.2088 0.0876 0.0000 0.0000 0.2979 0.0376 0.2611 -0.2212 0.0000 0.0000 0.0000 0.0000 135. (0.00076) RY*( 4) C 5 s( 66.70%)p 0.09( 5.89%)d 0.41( 27.41%) -0.0000 0.0072 0.8141 -0.0578 0.0274 -0.0072 -0.1850 0.0336 0.1296 -0.0163 0.0171 -0.0736 0.0276 0.0000 0.0000 0.0000 0.0000 -0.3661 0.2368 0.0000 0.0000 0.0000 0.0000 0.2367 -0.0866 0.1106 -0.0906 136. (0.00055) RY*( 5) C 5 s( 2.82%)p14.80( 41.76%)d19.63( 55.42%) 0.0000 -0.0014 0.1648 0.0262 -0.0192 0.0009 0.0356 0.3039 -0.3441 -0.0054 -0.0284 -0.2522 0.3757 -0.0000 -0.0000 -0.0000 -0.0000 -0.0915 0.0512 -0.0000 -0.0000 -0.0000 -0.0000 -0.4658 0.5694 -0.0448 0.0090 137. (0.00035) RY*( 6) C 5 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 0.0066 -0.1916 0.1301 -0.1266 0.0000 0.0000 0.5332 0.4711 -0.4794 -0.4407 0.0000 0.0000 0.0000 0.0000 138. (0.00028) RY*( 7) C 5 s( 12.80%)p 0.94( 12.09%)d 5.87( 75.11%) -0.0000 0.0080 0.3524 -0.0035 0.0612 -0.0003 0.1638 0.0826 -0.0499 -0.0284 0.1269 -0.2601 -0.0145 0.0000 0.0000 0.0000 0.0000 0.6840 -0.4251 0.0000 0.0000 0.0000 0.0000 0.2730 0.0982 0.1234 -0.0560 139. (0.00017) RY*( 8) C 5 s( 12.50%)p 5.74( 71.77%)d 1.26( 15.73%) -0.0000 -0.0042 0.2650 0.2113 0.1005 -0.0141 0.0295 0.1475 -0.1174 0.0042 0.0949 0.8111 0.1191 -0.0000 -0.0000 -0.0000 -0.0000 0.0989 -0.2240 -0.0000 -0.0000 -0.0000 -0.0000 -0.2727 -0.1349 0.0009 -0.0691 140. (0.00015) RY*( 9) C 5 s( 1.77%)p 6.54( 11.57%)d49.00( 86.66%) 0.0000 -0.0325 0.1162 -0.0135 -0.0543 0.0125 -0.0200 0.2530 0.1702 0.0029 0.0327 0.0325 -0.1415 -0.0000 -0.0000 -0.0000 -0.0000 -0.0225 -0.1169 -0.0000 -0.0000 -0.0000 -0.0000 0.1323 0.0878 -0.8208 0.3919 141. (0.00012) RY*(10) C 5 s( 0.00%)p 1.00( 41.23%)d 1.43( 58.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0040 -0.4333 0.4682 -0.0726 0.0000 0.0000 0.2386 -0.3039 0.5799 -0.3195 0.0000 0.0000 0.0000 0.0000 142. (0.00011) RY*(11) C 5 s( 46.64%)p 0.49( 22.73%)d 0.66( 30.63%) 0.0000 0.0039 -0.1836 0.6576 -0.0158 0.0140 0.0828 0.3755 0.2292 0.0004 0.0115 -0.1059 0.1239 -0.0000 -0.0000 -0.0000 -0.0000 -0.3085 -0.2514 -0.0000 -0.0000 -0.0000 -0.0000 0.3008 0.0574 0.0988 -0.2107 143. (0.00007) RY*(12) C 5 s( 7.18%)p 8.11( 58.22%)d 4.82( 34.61%) 144. (0.00004) RY*(13) C 5 s( 0.00%)p 1.00( 27.23%)d 2.67( 72.77%) 145. (0.00004) RY*(14) C 5 s( 17.88%)p 1.57( 28.01%)d 3.03( 54.11%) 146. (0.00002) RY*(15) C 5 s( 12.40%)p 3.31( 41.09%)d 3.75( 46.51%) 147. (0.00003) RY*(16) C 5 s( 23.77%)p 1.85( 44.01%)d 1.36( 32.23%) 148. (0.00000) RY*(17) C 5 s( 0.00%)p 1.00( 95.57%)d 0.05( 4.43%) 149. (0.00001) RY*(18) C 5 s( 9.25%)p 6.78( 62.75%)d 3.03( 28.00%) 150. (0.00001) RY*(19) C 5 s( 81.05%)p 0.15( 11.84%)d 0.09( 7.11%) 151. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00( 40.54%)d 1.47( 59.46%) 152. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 9.22%)d 9.84( 90.78%) 153. (0.00000) RY*(22) C 5 s( 3.41%)p 0.72( 2.46%)d27.58( 94.12%) 154. (0.00628) RY*( 1) C 6 s( 0.21%)p99.99( 91.27%)d41.33( 8.52%) 0.0000 -0.0180 0.0040 0.0396 0.0124 0.0284 -0.8728 0.0508 -0.0023 -0.0032 0.3837 0.0139 0.0090 -0.0000 -0.0000 -0.0000 -0.0000 -0.0121 0.1087 -0.0000 -0.0000 -0.0000 -0.0000 0.0520 -0.2637 0.0302 -0.0119 155. (0.00231) RY*( 2) C 6 s( 0.38%)p99.99( 96.67%)d 7.73( 2.95%) -0.0000 0.0124 0.0455 0.0397 0.0032 0.0045 0.3588 -0.0823 0.0332 0.0374 0.8924 -0.1463 -0.1041 0.0000 0.0000 0.0000 0.0000 0.0770 -0.1214 0.0000 0.0000 0.0000 0.0000 -0.0575 0.0158 -0.0692 0.0228 156. (0.00085) RY*( 3) C 6 s( 39.49%)p 0.18( 7.12%)d 1.35( 53.39%) -0.0000 0.0016 0.6244 -0.0500 0.0510 -0.0058 -0.2051 -0.0515 0.1139 -0.0015 -0.0532 -0.0597 0.0838 0.0000 0.0000 0.0000 0.0000 0.2536 -0.2687 0.0000 0.0000 0.0000 0.0000 -0.5078 0.3729 0.0028 -0.0222 157. (0.00076) RY*( 4) C 6 s( 0.00%)p 1.00( 80.75%)d 0.24( 19.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 0.8821 0.1457 0.0900 0.0000 0.0000 0.4050 -0.1192 0.0175 0.1179 0.0000 0.0000 0.0000 0.0000 158. (0.00049) RY*( 5) C 6 s( 13.87%)p 3.34( 46.40%)d 2.86( 39.73%) -0.0000 0.0084 0.3576 0.1024 -0.0174 -0.0096 0.0793 0.0707 -0.0389 0.0130 0.0675 0.4359 -0.5063 0.0000 0.0000 0.0000 0.0000 -0.2447 0.5215 0.0000 0.0000 0.0000 0.0000 -0.0713 0.1117 0.1743 -0.1322 159. (0.00041) RY*( 6) C 6 s( 0.00%)p 1.00( 0.51%)d99.99( 99.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0075 -0.0509 0.0119 -0.0478 0.0000 0.0000 0.0062 0.1826 0.8781 0.4364 0.0000 0.0000 0.0000 0.0000 160. (0.00020) RY*( 7) C 6 s( 9.87%)p 4.69( 46.33%)d 4.44( 43.80%) -0.0000 0.0171 0.1713 0.2486 0.0851 -0.0093 0.0936 -0.2819 0.3196 0.0225 0.0409 0.2929 0.4300 0.0000 0.0000 0.0000 0.0000 0.3630 0.1224 0.0000 0.0000 0.0000 0.0000 0.3563 -0.0858 0.2965 -0.2628 161. (0.00016) RY*( 8) C 6 s( 29.80%)p 0.54( 16.04%)d 1.82( 54.16%) 0.0000 -0.0194 -0.2251 0.4949 -0.0448 0.0209 0.0261 0.1823 0.0820 0.0050 -0.0103 0.3314 0.0967 0.0000 0.0000 0.0000 0.0000 0.2913 0.1687 0.0000 0.0000 0.0000 0.0000 -0.3578 -0.0553 -0.5156 0.1770 162. (0.00011) RY*( 9) C 6 s( 16.98%)p 2.78( 47.30%)d 2.10( 35.72%) 0.0000 -0.0124 0.3784 -0.0215 -0.1613 -0.0053 0.0512 0.6081 0.2485 0.0105 -0.0464 -0.0902 -0.1684 -0.0000 -0.0000 -0.0000 -0.0000 0.2017 -0.1246 -0.0000 -0.0000 -0.0000 -0.0000 0.4734 -0.1335 -0.1936 0.1469 163. (0.00010) RY*(10) C 6 s( 0.00%)p 1.00( 27.20%)d 2.68( 72.80%) 164. (0.00007) RY*(11) C 6 s( 31.94%)p 0.75( 24.10%)d 1.38( 43.95%) 165. (0.00006) RY*(12) C 6 s( 25.84%)p 0.72( 18.54%)d 2.15( 55.62%) 166. (0.00002) RY*(13) C 6 s( 7.40%)p 9.74( 72.09%)d 2.77( 20.51%) 167. (0.00001) RY*(14) C 6 s( 0.60%)p74.88( 44.66%)d91.79( 54.74%) 168. (0.00001) RY*(15) C 6 s( 95.95%)p 0.02( 2.04%)d 0.02( 2.00%) 169. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 1.42%)d69.27( 98.58%) 170. (0.00000) RY*(17) C 6 s( 0.00%)p 1.00( 95.79%)d 0.04( 4.21%) 171. (0.00001) RY*(18) C 6 s( 0.00%)p 1.00( 0.30%)d99.99( 99.70%) 172. (0.00000) RY*(19) C 6 s( 0.00%)p 1.00( 94.05%)d 0.06( 5.95%) 173. (0.00001) RY*(20) C 6 s( 10.42%)p 0.56( 5.89%)d 8.03( 83.69%) 174. (0.00001) RY*(21) C 6 s( 16.70%)p 4.60( 76.74%)d 0.39( 6.56%) 175. (0.00000) RY*(22) C 6 s( 0.68%)p 7.27( 4.94%)d99.99( 94.39%) 176. (0.00770) RY*( 1) C 7 s( 3.67%)p24.79( 90.88%)d 1.49( 5.45%) 0.0000 -0.0066 0.1909 0.0037 0.0125 0.0121 0.0790 0.0174 -0.0165 -0.0131 0.9492 -0.0139 0.0234 0.0000 0.0000 0.0000 0.0000 -0.0791 0.1866 0.0000 0.0000 0.0000 0.0000 0.0159 0.0797 0.0761 -0.0327 177. (0.00387) RY*( 2) C 7 s( 0.10%)p99.99( 92.35%)d73.80( 7.55%) -0.0000 -0.0045 0.0297 -0.0012 -0.0110 -0.0158 -0.9561 0.0145 0.0655 -0.0090 0.0570 0.0013 0.0353 -0.0000 -0.0000 -0.0000 -0.0000 0.0514 -0.0165 -0.0000 -0.0000 -0.0000 -0.0000 -0.1157 0.2293 0.0784 -0.0215 178. (0.00125) RY*( 3) C 7 s( 62.86%)p 0.11( 6.89%)d 0.48( 30.25%) -0.0000 0.0066 0.7921 -0.0321 0.0066 -0.0038 -0.1027 -0.0178 0.0821 0.0104 -0.1677 0.1372 0.0651 0.0000 0.0000 0.0000 0.0000 -0.2714 0.0575 0.0000 0.0000 0.0000 0.0000 0.4003 -0.2556 0.0009 -0.0042 179. (0.00078) RY*( 4) C 7 s( 2.31%)p 2.73( 6.31%)d39.53( 91.38%) 0.0000 0.0076 0.1147 0.0989 0.0110 -0.0002 -0.0065 0.1037 -0.0707 -0.0034 0.1173 0.1155 -0.1421 0.0000 0.0000 0.0000 0.0000 0.7650 -0.4232 0.0000 0.0000 0.0000 0.0000 0.3317 -0.1209 0.1226 -0.0992 180. (0.00068) RY*( 5) C 7 s( 0.00%)p 1.00( 76.49%)d 0.31( 23.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0072 0.8654 -0.0623 0.1097 0.0000 0.0000 0.1564 -0.2801 -0.3243 0.1643 0.0000 0.0000 0.0000 0.0000 181. (0.00063) RY*( 6) C 7 s( 16.66%)p 1.92( 31.95%)d 3.09( 51.39%) -0.0000 0.0012 0.4058 -0.0204 -0.0387 0.0094 0.1652 0.3358 -0.3739 0.0125 -0.0899 0.1732 0.0371 -0.0000 -0.0000 -0.0000 -0.0000 -0.0290 -0.2760 -0.0000 -0.0000 -0.0000 -0.0000 -0.4381 0.4938 0.0304 0.0177 182. (0.00047) RY*( 7) C 7 s( 0.00%)p 1.00( 1.37%)d72.01( 98.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0119 0.1075 -0.0444 -0.0059 0.0000 0.0000 0.7010 0.5433 0.3204 0.3116 0.0000 0.0000 0.0000 0.0000 183. (0.00021) RY*( 8) C 7 s( 0.00%)p 1.00( 7.29%)d12.73( 92.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0509 -0.2639 -0.0250 0.0000 0.0000 -0.1055 -0.5166 0.7377 0.3240 0.0000 0.0000 0.0000 0.0000 184. (0.00020) RY*( 9) C 7 s( 15.54%)p 2.85( 44.24%)d 2.59( 40.21%) 0.0000 0.0094 0.2332 0.3154 -0.0384 -0.0060 0.0961 -0.5927 -0.0985 -0.0062 -0.1498 -0.2055 -0.0861 -0.0000 -0.0000 -0.0000 -0.0000 0.2679 0.3797 -0.0000 -0.0000 -0.0000 -0.0000 -0.0562 0.3351 0.2284 -0.1364 185. (0.00013) RY*(10) C 7 s( 21.64%)p 0.39( 8.48%)d 3.23( 69.87%) -0.0000 -0.0226 0.0535 0.4535 -0.0860 0.0046 -0.0122 0.1024 0.1807 -0.0086 0.0334 0.0331 -0.1981 -0.0000 -0.0000 -0.0000 -0.0000 0.0564 0.0654 -0.0000 -0.0000 -0.0000 -0.0000 0.1109 0.2308 -0.7813 0.1234 186. (0.00009) RY*(11) C 7 s( 4.64%)p 9.61( 44.61%)d10.94( 50.75%) 187. (0.00006) RY*(12) C 7 s( 1.86%)p30.56( 56.95%)d22.10( 41.19%) 188. (0.00003) RY*(13) C 7 s( 1.61%)p21.42( 34.42%)d39.81( 63.98%) 189. (0.00003) RY*(14) C 7 s( 55.38%)p 0.38( 20.96%)d 0.43( 23.67%) 190. (0.00004) RY*(15) C 7 s( 3.80%)p21.01( 79.94%)d 4.27( 16.26%) 191. (0.00000) RY*(16) C 7 s( 0.00%)p 1.00( 55.54%)d 0.80( 44.46%) 192. (0.00000) RY*(17) C 7 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 193. (0.00000) RY*(18) C 7 s( 0.00%)p 1.00( 6.58%)d14.19( 93.42%) 194. (0.00000) RY*(19) C 7 s( 89.98%)p 0.05( 4.37%)d 0.06( 5.65%) 195. (0.00001) RY*(20) C 7 s( 12.67%)p 6.09( 77.15%)d 0.80( 10.18%) 196. (0.00000) RY*(21) C 7 s( 0.00%)p 1.00( 53.12%)d 0.88( 46.88%) 197. (0.00000) RY*(22) C 7 s( 7.38%)p 0.08( 0.59%)d12.46( 92.02%) 198. (0.00631) RY*( 1) C 8 s( 0.44%)p99.99( 91.10%)d19.04( 8.45%) -0.0000 0.0192 0.0554 -0.0316 -0.0017 0.0215 -0.4289 -0.0039 -0.0025 0.0209 -0.8519 0.0100 -0.0168 -0.0000 -0.0000 -0.0000 -0.0000 -0.0652 0.2759 -0.0000 -0.0000 -0.0000 -0.0000 0.0011 -0.0444 -0.0441 0.0159 199. (0.00315) RY*( 2) C 8 s( 0.11%)p99.99( 96.60%)d30.40( 3.29%) -0.0000 -0.0105 0.0226 -0.0205 0.0065 0.0207 0.8447 -0.1587 -0.0384 -0.0292 -0.4698 -0.0157 0.0597 0.0000 0.0000 0.0000 0.0000 0.0986 -0.0891 0.0000 0.0000 0.0000 0.0000 0.0034 0.0873 0.0775 -0.0404 200. (0.00082) RY*( 3) C 8 s( 0.00%)p 1.00( 74.80%)d 0.34( 25.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0088 0.8373 0.2037 0.0737 0.0000 0.0000 -0.4043 -0.0284 -0.1783 0.2365 0.0000 0.0000 0.0000 0.0000 201. (0.00077) RY*( 4) C 8 s( 54.64%)p 0.11( 6.18%)d 0.72( 39.18%) -0.0000 0.0054 0.7371 -0.0367 0.0409 0.0031 0.1448 0.0379 -0.1412 0.0117 0.1204 0.0147 -0.0681 0.0000 0.0000 0.0000 0.0000 -0.4474 0.3199 0.0000 0.0000 0.0000 0.0000 0.2226 -0.1715 0.0777 -0.0651 202. (0.00042) RY*( 5) C 8 s( 11.14%)p 4.13( 46.01%)d 3.84( 42.85%) -0.0000 0.0105 0.3256 0.0373 -0.0624 0.0013 -0.0949 -0.2542 0.4216 0.0170 0.0146 0.2185 -0.4005 0.0000 0.0000 0.0000 0.0000 0.1246 -0.0377 0.0000 0.0000 0.0000 0.0000 -0.2326 0.5379 0.2242 -0.1336 203. (0.00033) RY*( 6) C 8 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 -0.0119 -0.0463 -0.0632 -0.0069 0.0000 0.0000 -0.3303 -0.5147 0.7680 0.1727 0.0000 0.0000 0.0000 0.0000 204. (0.00029) RY*( 7) C 8 s( 15.53%)p 0.43( 6.67%)d 5.01( 77.81%) -0.0000 0.0098 0.3727 0.1033 0.0749 -0.0013 -0.1810 0.0026 -0.1462 0.0268 -0.0780 -0.0615 0.0442 0.0000 0.0000 0.0000 0.0000 0.5786 -0.4407 0.0000 0.0000 0.0000 0.0000 0.4049 -0.1816 0.1874 -0.1305 205. (0.00024) RY*( 8) C 8 s( 0.74%)p99.99( 94.36%)d 6.67( 4.91%) 0.0000 -0.0093 0.0691 0.0488 -0.0102 0.0040 -0.0077 -0.2019 0.2514 -0.0093 -0.0032 -0.8902 -0.2168 -0.0000 -0.0000 -0.0000 -0.0000 -0.0466 -0.0579 -0.0000 -0.0000 -0.0000 -0.0000 -0.1231 -0.1523 -0.0695 0.0194 206. (0.00014) RY*( 9) C 8 s( 33.11%)p 0.55( 18.18%)d 1.47( 48.71%) 0.0000 -0.0136 -0.0886 0.5678 -0.0260 -0.0215 -0.0412 -0.3826 -0.1164 -0.0008 -0.0344 0.0765 -0.1128 0.0000 0.0000 0.0000 0.0000 -0.2994 -0.2060 0.0000 0.0000 0.0000 0.0000 0.3995 0.2069 -0.3832 0.0760 207. (0.00013) RY*(10) C 8 s( 0.00%)p 1.00( 51.25%)d 0.95( 48.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.4708 -0.5345 0.0712 0.0000 0.0000 0.2459 0.1175 0.2976 -0.5698 0.0000 0.0000 0.0000 0.0000 208. (0.00006) RY*(11) C 8 s( 9.86%)p 4.92( 48.51%)d 4.22( 41.63%) 209. (0.00005) RY*(12) C 8 s( 43.68%)p 0.46( 20.08%)d 0.83( 36.25%) 210. (0.00002) RY*(13) C 8 s( 3.55%)p 3.32( 11.79%)d23.87( 84.67%) 211. (0.00002) RY*(14) C 8 s( 12.46%)p 2.19( 27.32%)d 4.83( 60.22%) 212. (0.00002) RY*(15) C 8 s( 5.41%)p11.90( 64.34%)d 5.59( 30.25%) 213. (0.00001) RY*(16) C 8 s( 0.00%)p 1.00( 5.74%)d16.41( 94.26%) 214. (0.00000) RY*(17) C 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 215. (0.00000) RY*(18) C 8 s( 0.00%)p 1.00( 15.93%)d 5.28( 84.07%) 216. (0.00001) RY*(19) C 8 s( 23.12%)p 2.73( 63.19%)d 0.59( 13.69%) 217. (0.00000) RY*(20) C 8 s( 85.55%)p 0.06( 5.48%)d 0.10( 8.98%) 218. (0.00000) RY*(21) C 8 s( 0.00%)p 1.00( 51.76%)d 0.93( 48.24%) 219. (0.00000) RY*(22) C 8 s( 0.80%)p 0.43( 0.34%)d99.99( 98.86%) 220. (0.00607) RY*( 1) C 9 s( 0.16%)p99.99( 90.26%)d58.20( 9.58%) 0.0000 -0.0204 0.0039 0.0344 0.0055 -0.0258 0.9096 -0.0621 0.0157 0.0083 -0.2646 0.0130 -0.0112 0.0000 0.0000 0.0000 0.0000 -0.0169 0.1055 0.0000 0.0000 0.0000 0.0000 0.0891 -0.2670 0.0656 -0.0290 221. (0.00238) RY*( 2) C 9 s( 1.78%)p54.16( 96.15%)d 1.17( 2.07%) 0.0000 0.0088 0.1272 0.0377 -0.0081 0.0027 -0.2388 0.0450 -0.0003 -0.0371 -0.9391 0.0458 0.1307 -0.0000 -0.0000 -0.0000 -0.0000 0.0430 -0.1062 -0.0000 -0.0000 -0.0000 -0.0000 -0.0482 0.0290 -0.0602 0.0285 222. (0.00099) RY*( 3) C 9 s( 0.00%)p 1.00( 82.18%)d 0.22( 17.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0101 0.8842 0.1716 0.1024 0.0000 0.0000 -0.3686 0.0929 0.0300 -0.1812 0.0000 0.0000 0.0000 0.0000 223. (0.00073) RY*( 4) C 9 s( 36.14%)p 0.33( 12.05%)d 1.43( 51.82%) -0.0000 0.0059 0.5996 -0.0126 0.0399 0.0073 0.1911 0.0582 -0.1580 0.0023 0.0918 0.1308 -0.1732 0.0000 0.0000 0.0000 0.0000 0.3301 -0.3205 0.0000 0.0000 0.0000 0.0000 -0.4533 0.2919 0.0997 -0.0767 224. (0.00052) RY*( 5) C 9 s( 15.39%)p 3.45( 53.09%)d 2.05( 31.52%) 0.0000 -0.0010 0.3896 0.0366 -0.0285 0.0077 0.0319 -0.0014 0.0013 -0.0093 0.0309 -0.5967 0.4155 -0.0000 -0.0000 -0.0000 -0.0000 -0.2042 0.4613 -0.0000 -0.0000 -0.0000 -0.0000 -0.1778 0.1663 -0.0369 0.0107 225. (0.00036) RY*( 6) C 9 s( 0.00%)p 1.00( 1.95%)d50.18( 98.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0125 0.0454 -0.1255 0.0397 0.0000 0.0000 -0.0713 0.2016 0.8221 0.5089 0.0000 0.0000 0.0000 0.0000 226. (0.00026) RY*( 7) C 9 s( 1.00%)p16.23( 16.25%)d82.65( 82.75%) 0.0000 -0.0277 0.0874 -0.0284 -0.0282 -0.0091 0.0358 0.0517 -0.1126 -0.0069 0.0291 -0.3009 -0.2331 -0.0000 -0.0000 -0.0000 -0.0000 0.2737 -0.0983 -0.0000 -0.0000 -0.0000 -0.0000 0.1094 -0.1740 -0.7278 0.4134 227. (0.00014) RY*( 8) C 9 s( 22.21%)p 0.94( 20.89%)d 2.56( 56.90%) 0.0000 0.0134 0.4605 0.0933 -0.0343 0.0240 -0.1405 0.0255 -0.3601 -0.0144 0.0016 -0.0767 -0.2284 0.0000 0.0000 0.0000 0.0000 -0.0023 0.0585 0.0000 0.0000 0.0000 0.0000 0.6727 -0.1600 0.2700 -0.1206 228. (0.00012) RY*( 9) C 9 s( 43.66%)p 0.26( 11.35%)d 1.03( 44.99%) 0.0000 0.0051 -0.2509 0.6097 -0.0439 -0.0155 -0.0956 -0.1659 -0.2082 -0.0115 -0.0255 -0.1529 -0.0955 0.0000 0.0000 0.0000 0.0000 0.4976 0.2613 0.0000 0.0000 0.0000 0.0000 -0.2233 -0.1602 0.0841 -0.2269 229. (0.00010) RY*(10) C 9 s( 0.00%)p 1.00( 17.97%)d 4.57( 82.03%) 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 -0.0163 0.3729 0.0015 0.2008 0.0000 0.0000 0.7680 -0.4527 0.0549 0.1501 0.0000 0.0000 0.0000 0.0000 230. (0.00009) RY*(11) C 9 s( 17.23%)p 2.35( 40.49%)d 2.45( 42.28%) 231. (0.00005) RY*(12) C 9 s( 18.85%)p 3.64( 68.53%)d 0.67( 12.62%) 232. (0.00003) RY*(13) C 9 s( 8.18%)p 5.76( 47.09%)d 5.47( 44.74%) 233. (0.00003) RY*(14) C 9 s( 4.16%)p 8.46( 35.17%)d14.60( 60.67%) 234. (0.00001) RY*(15) C 9 s( 0.00%)p 1.00( 97.74%)d 0.02( 2.26%) 235. (0.00000) RY*(16) C 9 s( 0.00%)p 1.00( 1.23%)d80.48( 98.77%) 236. (0.00001) RY*(17) C 9 s( 26.65%)p 0.50( 13.34%)d 2.25( 60.01%) 237. (0.00001) RY*(18) C 9 s( 0.00%)p 1.00( 1.51%)d65.37( 98.49%) 238. (0.00001) RY*(19) C 9 s( 93.14%)p 0.05( 4.54%)d 0.02( 2.32%) 239. (0.00000) RY*(20) C 9 s( 0.00%)p 1.00( 97.46%)d 0.03( 2.54%) 240. (0.00001) RY*(21) C 9 s( 10.24%)p 8.61( 88.16%)d 0.16( 1.61%) 241. (0.00000) RY*(22) C 9 s( 1.37%)p 2.03( 2.78%)d70.02( 95.86%) 242. (0.00077) RY*( 1) H 10 s( 97.72%)p 0.02( 2.28%) -0.0029 0.9885 0.0004 0.0381 -0.1462 0.0000 243. (0.00020) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 244. (0.00013) RY*( 3) H 10 s( 83.41%)p 0.20( 16.59%) 0.0071 0.0065 0.9133 -0.4030 -0.0591 0.0000 245. (0.00005) RY*( 4) H 10 s( 2.44%)p40.04( 97.56%) 246. (0.00004) RY*( 5) H 10 s( 16.47%)p 5.07( 83.53%) 247. (0.00122) RY*( 1) H 11 s( 97.72%)p 0.02( 2.28%) -0.0024 0.9885 0.0011 -0.1192 0.0930 0.0000 248. (0.00019) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 249. (0.00017) RY*( 3) H 11 s( 85.08%)p 0.18( 14.92%) 0.0074 -0.0033 0.9224 -0.2493 -0.2950 0.0000 250. (0.00005) RY*( 4) H 11 s( 4.18%)p22.90( 95.82%) 251. (0.00004) RY*( 5) H 11 s( 13.06%)p 6.66( 86.94%) 252. (0.01195) RY*( 1) C 12 s( 16.54%)p 5.03( 83.25%)d 0.01( 0.20%) -0.0000 0.0560 0.4010 0.0244 -0.0305 -0.0395 -0.5224 0.0231 -0.0315 -0.0690 -0.7417 0.0262 -0.0316 -0.0000 -0.0000 -0.0000 -0.0000 0.0056 0.0069 -0.0000 -0.0000 -0.0000 -0.0000 -0.0414 0.0086 0.0058 0.0105 253. (0.00421) RY*( 2) C 12 s( 45.83%)p 0.30( 13.91%)d 0.88( 40.25%) -0.0000 -0.0008 0.6642 -0.1310 -0.0070 -0.0589 0.2141 -0.0896 -0.0684 -0.0020 0.1815 0.2100 -0.0089 0.0000 0.0000 0.0000 0.0000 0.1554 0.0246 0.0000 0.0000 0.0000 0.0000 0.6103 -0.0657 -0.0077 -0.0307 254. (0.00214) RY*( 3) C 12 s( 4.23%)p19.73( 83.44%)d 2.92( 12.33%) -0.0000 0.0089 0.1577 0.1313 -0.0101 -0.0291 0.7465 -0.1518 -0.1652 -0.0248 -0.4220 -0.1856 -0.1131 0.0000 0.0000 0.0000 0.0000 -0.2952 -0.0204 0.0000 0.0000 0.0000 0.0000 -0.1796 0.0314 0.0285 0.0405 255. (0.00110) RY*( 4) C 12 s( 0.00%)p 1.00( 7.95%)d11.58( 92.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0283 -0.1147 0.1810 0.1810 0.0000 0.0000 0.0775 -0.0343 0.8665 0.4032 0.0000 0.0000 0.0000 0.0000 256. (0.00029) RY*( 5) C 12 s( 27.88%)p 1.61( 44.84%)d 0.98( 27.28%) 0.0000 -0.0107 0.5205 0.0486 0.0730 -0.0134 -0.1898 0.0855 0.0009 -0.0187 0.4284 -0.4576 -0.1081 -0.0000 -0.0000 -0.0000 -0.0000 -0.2308 -0.1235 -0.0000 -0.0000 -0.0000 -0.0000 -0.3732 -0.0088 0.1188 0.2254 257. (0.00017) RY*( 6) C 12 s( 5.51%)p12.92( 71.15%)d 4.24( 23.34%) -0.0000 0.0023 0.0475 -0.1506 0.1736 -0.0045 0.1596 0.1948 0.6731 -0.0019 -0.0841 0.1305 -0.4134 0.0000 0.0000 0.0000 0.0000 0.1632 0.3269 0.0000 0.0000 0.0000 0.0000 -0.1058 -0.0367 0.2071 0.2110 258. (0.00013) RY*( 7) C 12 s( 8.14%)p 5.77( 46.95%)d 5.52( 44.92%) 0.0000 0.0013 0.2352 -0.0324 -0.1581 -0.0081 0.1346 0.2299 0.3358 -0.0060 0.0237 0.1746 0.5046 0.0000 0.0000 0.0000 0.0000 -0.0990 0.0593 0.0000 0.0000 0.0000 0.0000 -0.3335 -0.2973 -0.2938 -0.3872 259. (0.00012) RY*( 8) C 12 s( 0.00%)p 1.00( 84.73%)d 0.18( 15.27%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0270 0.8507 0.2700 -0.2236 0.0000 0.0000 0.2509 0.2873 0.0808 0.0257 0.0000 0.0000 0.0000 0.0000 260. (0.00005) RY*( 9) C 12 s( 39.37%)p 1.34( 52.57%)d 0.20( 8.06%) 261. (0.00003) RY*(10) C 12 s( 13.41%)p 1.82( 24.36%)d 4.64( 62.23%) 262. (0.00000) RY*(11) C 12 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 263. (0.00000) RY*(12) C 12 s( 0.00%)p 1.00( 96.30%)d 0.04( 3.70%) 264. (0.00000) RY*(13) C 12 s( 17.11%)p 2.59( 44.33%)d 2.25( 38.56%) 265. (0.00000) RY*(14) C 12 s( 0.19%)p77.63( 15.09%)d99.99( 84.72%) 266. (0.00000) RY*(15) C 12 s( 0.00%)p 1.00( 5.49%)d17.22( 94.51%) 267. (0.00000) RY*(16) C 12 s( 0.00%)p 1.00( 10.05%)d 8.95( 89.95%) 268. (0.00000) RY*(17) C 12 s( 38.93%)p 0.83( 32.21%)d 0.74( 28.86%) 269. (0.00000) RY*(18) C 12 s( 0.00%)p 1.00( 1.34%)d73.58( 98.66%) 270. (0.00000) RY*(19) C 12 s( 62.04%)p 0.01( 0.91%)d 0.60( 37.04%) 271. (0.00000) RY*(20) C 12 s( 1.59%)p17.28( 27.49%)d44.60( 70.92%) 272. (0.00000) RY*(21) C 12 s( 13.32%)p 3.14( 41.88%)d 3.36( 44.80%) 273. (0.00001) RY*(22) C 12 s( 5.60%)p 3.24( 18.13%)d13.63( 76.28%) 274. (0.00422) RY*( 1) O 13 s( 0.80%)p99.99( 96.66%)d 3.18( 2.54%) -0.0000 -0.0001 0.0407 0.0796 0.0008 0.0169 -0.7749 -0.0229 0.0104 -0.0130 0.6039 -0.0165 -0.0098 -0.0000 -0.0000 -0.0000 -0.0000 -0.0526 0.0536 -0.0000 -0.0000 -0.0000 -0.0000 -0.0571 0.1280 0.0106 -0.0028 275. (0.00071) RY*( 2) O 13 s( 76.83%)p 0.28( 21.22%)d 0.03( 1.95%) -0.0000 0.0055 0.8757 0.0353 -0.0163 0.0198 -0.0476 -0.3181 0.0112 0.0186 -0.1629 -0.2757 -0.0732 0.0000 0.0000 0.0000 0.0000 -0.1017 -0.0348 0.0000 0.0000 0.0000 0.0000 -0.0263 0.0468 -0.0585 0.0401 276. (0.00062) RY*( 3) O 13 s( 0.00%)p 1.00( 87.96%)d 0.14( 12.04%) 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 0.0032 0.9320 -0.0731 0.0750 0.0000 0.0000 0.2873 -0.1590 0.0024 -0.1119 0.0000 0.0000 0.0000 0.0000 277. (0.00015) RY*( 4) O 13 s( 17.06%)p 3.33( 56.88%)d 1.53( 26.06%) 0.0000 0.0106 0.1618 0.3798 0.0072 0.0019 0.4284 -0.1008 -0.0380 0.0346 0.5667 0.2109 -0.0823 0.0000 0.0000 0.0000 0.0000 -0.0268 -0.0492 0.0000 0.0000 0.0000 0.0000 0.4686 -0.1509 0.1228 -0.0097 278. (0.00010) RY*( 5) O 13 s( 7.70%)p 4.01( 30.88%)d 7.98( 61.42%) 0.0000 -0.0169 0.0655 0.2688 -0.0111 -0.0439 -0.3027 0.1243 -0.2270 -0.0172 -0.2877 0.0674 -0.2463 0.0000 0.0000 0.0000 0.0000 0.6888 -0.0450 0.0000 0.0000 0.0000 0.0000 0.3099 -0.1849 -0.0581 -0.0642 279. (0.00006) RY*( 6) O 13 s( 5.76%)p 4.10( 23.60%)d12.26( 70.64%) 280. (0.00003) RY*( 7) O 13 s( 0.00%)p 1.00( 31.21%)d 2.20( 68.79%) 281. (0.00003) RY*( 8) O 13 s( 6.15%)p11.91( 73.27%)d 3.34( 20.57%) 282. (0.00000) RY*( 9) O 13 s( 21.31%)p 3.67( 78.11%)d 0.03( 0.58%) 283. (0.00001) RY*(10) O 13 s( 12.86%)p 6.53( 84.03%)d 0.24( 3.11%) 284. (0.00000) RY*(11) O 13 s( 0.00%)p 1.00( 74.48%)d 0.34( 25.52%) 285. (0.00000) RY*(12) O 13 s( 0.00%)p 1.00( 98.54%)d 0.01( 1.46%) 286. (0.00000) RY*(13) O 13 s( 1.87%)p43.99( 82.48%)d 8.35( 15.65%) 287. (0.00000) RY*(14) O 13 s( 0.18%)p 2.29( 0.42%)d99.99( 99.40%) 288. (0.00000) RY*(15) O 13 s( 0.00%)p 1.00( 5.80%)d16.24( 94.20%) 289. (0.00000) RY*(16) O 13 s( 0.00%)p 1.00( 1.12%)d88.50( 98.88%) 290. (0.00000) RY*(17) O 13 s( 99.96%)p 0.00( 0.03%)d 0.00( 0.01%) 291. (0.00000) RY*(18) O 13 s( 0.00%)p 1.00( 1.24%)d79.41( 98.76%) 292. (0.00001) RY*(19) O 13 s( 46.90%)p 0.51( 24.05%)d 0.62( 29.05%) 293. (0.00000) RY*(20) O 13 s( 0.17%)p 7.14( 1.19%)d99.99( 98.65%) 294. (0.00000) RY*(21) O 13 s( 2.23%)p12.42( 27.74%)d31.34( 70.02%) 295. (0.00000) RY*(22) O 13 s( 0.19%)p 1.74( 0.32%)d99.99( 99.49%) 296. (0.00252) RY*( 1) H 14 s( 98.63%)p 0.01( 1.37%) -0.0081 0.9931 0.0036 0.0295 -0.1134 0.0000 297. (0.00014) RY*( 2) H 14 s( 79.57%)p 0.26( 20.43%) 0.0065 -0.0552 0.8903 0.2092 -0.4007 0.0000 298. (0.00010) RY*( 3) H 14 s( 21.75%)p 3.60( 78.25%) 299. (0.00007) RY*( 4) H 14 s( 0.00%)p 1.00(100.00%) 300. (0.00004) RY*( 5) H 14 s( 0.12%)p99.99( 99.88%) 301. (0.00098) RY*( 1) H 15 s( 99.93%)p 0.00( 0.07%) -0.0026 0.9997 0.0007 -0.0059 0.0256 0.0000 302. (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 303. (0.00018) RY*( 3) H 15 s( 88.65%)p 0.13( 11.35%) 0.0060 0.0048 0.9415 0.3050 -0.1429 0.0000 304. (0.00006) RY*( 4) H 15 s( 1.54%)p63.88( 98.46%) 305. (0.00003) RY*( 5) H 15 s( 9.92%)p 9.08( 90.08%) 306. (0.00082) RY*( 1) H 16 s( 97.86%)p 0.02( 2.14%) -0.0023 0.9892 -0.0019 0.0908 -0.1146 0.0000 307. (0.00019) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 308. (0.00017) RY*( 3) H 16 s( 85.31%)p 0.17( 14.69%) 0.0073 0.0163 0.9235 0.2297 0.3068 0.0000 309. (0.00006) RY*( 4) H 16 s( 2.97%)p32.71( 97.03%) 310. (0.00004) RY*( 5) H 16 s( 13.90%)p 6.19( 86.10%) 311. (0.00227) RY*( 1) O 17 s( 3.41%)p27.20( 92.88%)d 1.08( 3.70%) -0.0000 -0.0007 0.1761 -0.0559 -0.0022 0.0152 -0.6915 0.0056 0.0317 -0.0091 0.6623 0.1025 0.0157 -0.0000 -0.0000 -0.0000 -0.0000 0.0654 -0.0544 -0.0000 -0.0000 -0.0000 -0.0000 0.0892 -0.1476 -0.0005 0.0071 312. (0.00108) RY*( 2) O 17 s( 0.00%)p 1.00( 93.45%)d 0.07( 6.55%) 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 -0.0020 0.9639 0.0719 0.0108 0.0000 0.0000 -0.0700 0.1125 -0.1552 0.1544 0.0000 0.0000 0.0000 0.0000 313. (0.00040) RY*( 3) O 17 s( 15.39%)p 4.76( 73.27%)d 0.74( 11.34%) -0.0000 -0.0021 -0.1529 0.3612 -0.0068 0.0113 0.5197 0.1633 -0.1401 -0.0128 0.6089 -0.1887 -0.0979 0.0000 0.0000 0.0000 0.0000 -0.1060 0.0153 0.0000 0.0000 0.0000 0.0000 0.3112 -0.0504 0.0491 -0.0105 314. (0.00019) RY*( 4) O 17 s( 53.56%)p 0.49( 26.29%)d 0.38( 20.15%) -0.0000 -0.0018 0.5687 -0.4607 -0.0002 0.0197 0.2721 0.3797 0.1419 -0.0164 -0.0275 0.0693 0.1355 0.0000 0.0000 0.0000 0.0000 0.1523 -0.0773 0.0000 0.0000 0.0000 0.0000 0.3780 -0.1123 0.1255 -0.0327 315. (0.00018) RY*( 5) O 17 s( 0.00%)p 1.00( 5.50%)d17.17( 94.50%) 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 0.0068 0.0763 -0.2141 0.0576 0.0000 0.0000 -0.6757 0.1630 0.6657 -0.1365 0.0000 0.0000 0.0000 0.0000 316. (0.00018) RY*( 6) O 17 s( 7.80%)p 4.08( 31.83%)d 7.74( 60.37%) 0.0000 0.0004 0.2698 0.0725 -0.0026 -0.0325 0.0624 0.5175 -0.0596 0.0198 0.1769 -0.0163 0.0999 -0.0000 -0.0000 -0.0000 -0.0000 -0.1984 0.0053 -0.0000 -0.0000 -0.0000 -0.0000 -0.6870 0.2949 -0.0519 0.0519 317. (0.00013) RY*( 7) O 17 s( 1.30%)p14.20( 18.50%)d61.58( 80.20%) 0.0000 0.0229 0.0911 0.0646 0.0058 -0.0384 -0.2230 0.1560 -0.1497 -0.0593 -0.2152 0.0704 -0.1796 -0.0000 -0.0000 -0.0000 -0.0000 -0.8159 -0.0235 -0.0000 -0.0000 -0.0000 -0.0000 0.2869 -0.0116 0.2256 0.0492 318. (0.00004) RY*( 8) O 17 s( 3.95%)p23.38( 92.33%)d 0.94( 3.72%) 319. (0.00004) RY*( 9) O 17 s( 9.54%)p 2.07( 19.72%)d 7.42( 70.74%) 320. (0.00003) RY*(10) O 17 s( 38.18%)p 1.50( 57.17%)d 0.12( 4.65%) 321. (0.00002) RY*(11) O 17 s( 0.00%)p 1.00( 80.50%)d 0.24( 19.50%) 322. (0.00000) RY*(12) O 17 s( 0.00%)p 1.00( 99.71%)d 0.00( 0.29%) 323. (0.00000) RY*(13) O 17 s( 99.97%)p 0.00( 0.03%)d 0.00( 0.00%) 324. (0.00000) RY*(14) O 17 s( 0.43%)p 3.34( 1.43%)d99.99( 98.14%) 325. (0.00000) RY*(15) O 17 s( 0.00%)p 1.00( 4.22%)d22.68( 95.78%) 326. (0.00000) RY*(16) O 17 s( 0.00%)p 1.00( 8.19%)d11.20( 91.81%) 327. (0.00001) RY*(17) O 17 s( 0.76%)p83.57( 63.51%)d47.02( 35.73%) 328. (0.00000) RY*(18) O 17 s( 0.00%)p 1.00( 8.81%)d10.35( 91.19%) 329. (0.00000) RY*(19) O 17 s( 1.53%)p63.48( 96.83%)d 1.08( 1.64%) 330. (0.00000) RY*(20) O 17 s( 0.42%)p23.68( 9.92%)d99.99( 89.66%) 331. (0.00001) RY*(21) O 17 s( 63.57%)p 0.25( 15.96%)d 0.32( 20.47%) 332. (0.00000) RY*(22) O 17 s( 0.23%)p 5.57( 1.27%)d99.99( 98.51%) 333. (0.00034) RY*( 1) H 18 s( 98.53%)p 0.01( 1.47%) 0.0005 0.9921 0.0326 -0.0033 0.1214 0.0000 334. (0.00018) RY*( 2) H 18 s( 72.78%)p 0.37( 27.22%) -0.0057 -0.0856 0.8488 0.2118 0.4768 0.0000 335. (0.00010) RY*( 3) H 18 s( 0.00%)p 1.00(100.00%) 336. (0.00006) RY*( 4) H 18 s( 27.96%)p 2.58( 72.04%) 337. (0.00003) RY*( 5) H 18 s( 0.80%)p99.99( 99.20%) 338. (0.00096) RY*( 1) H 19 s( 98.11%)p 0.02( 1.89%) -0.0016 0.9905 -0.0020 0.0088 -0.0910 0.1027 339. (0.00024) RY*( 2) H 19 s( 55.19%)p 0.81( 44.81%) -0.0018 0.0041 0.7429 -0.6541 0.0898 0.1104 340. (0.00011) RY*( 3) H 19 s( 24.37%)p 3.10( 75.63%) -0.0058 0.0910 0.4852 0.4693 0.2475 -0.6890 341. (0.00009) RY*( 4) H 19 s( 22.13%)p 3.52( 77.87%) 342. (0.00003) RY*( 5) H 19 s( 0.25%)p99.99( 99.75%) 343. (0.00096) RY*( 1) H 20 s( 98.11%)p 0.02( 1.89%) -0.0016 0.9905 -0.0020 0.0088 -0.0910 -0.1027 344. (0.00024) RY*( 2) H 20 s( 55.19%)p 0.81( 44.81%) -0.0018 0.0041 0.7429 -0.6541 0.0898 -0.1104 345. (0.00011) RY*( 3) H 20 s( 24.37%)p 3.10( 75.63%) -0.0058 0.0910 0.4852 0.4693 0.2475 0.6890 346. (0.00009) RY*( 4) H 20 s( 22.13%)p 3.52( 77.87%) 347. (0.00003) RY*( 5) H 20 s( 0.25%)p99.99( 99.75%) 348. (0.01569) BD*( 1) C 1 - O 2 ( 69.46%) 0.8334* C 1 s( 20.96%)p 3.77( 78.90%)d 0.01( 0.14%) -0.0001 -0.4557 0.0431 0.0013 0.0008 -0.3367 -0.0078 0.0085 -0.0025 0.8200 -0.0555 -0.0014 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0197 -0.0059 0.0000 -0.0000 0.0000 -0.0000 0.0234 -0.0061 0.0193 -0.0035 ( 30.54%) -0.5526* O 2 s( 28.30%)p 2.53( 71.49%)d 0.01( 0.21%) 0.0001 -0.5316 0.0199 -0.0001 0.0000 0.2980 -0.0244 -0.0018 0.0017 -0.7908 -0.0002 0.0102 0.0027 0.0000 0.0000 0.0000 0.0000 0.0037 0.0015 0.0000 0.0000 0.0000 0.0000 0.0373 0.0024 0.0270 -0.0008 349. (0.00896) BD*( 1) C 1 - H 18 ( 40.54%) 0.6367* C 1 s( 25.82%)p 2.87( 74.12%)d 0.00( 0.06%) -0.0001 0.5081 -0.0008 0.0023 0.0001 -0.8580 -0.0106 -0.0001 0.0008 -0.0706 -0.0024 0.0021 0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0045 -0.0048 -0.0000 0.0000 -0.0000 -0.0000 0.0214 -0.0017 -0.0081 0.0060 ( 59.46%) -0.7711* H 18 s( 99.94%)p 0.00( 0.06%) 0.9997 -0.0006 -0.0002 0.0237 0.0016 -0.0000 350. (0.01302) BD*( 1) C 1 - H 19 ( 40.24%) 0.6343* C 1 s( 26.70%)p 2.74( 73.24%)d 0.00( 0.06%) -0.0000 -0.5166 -0.0110 0.0008 -0.0001 -0.2730 -0.0081 0.0038 -0.0018 -0.3976 0.0080 -0.0021 0.0015 -0.7068 -0.0093 -0.0031 -0.0010 -0.0086 -0.0003 -0.0091 0.0053 -0.0155 0.0018 -0.0003 -0.0001 -0.0129 0.0036 ( 59.76%) -0.7731* H 19 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0025 0.0003 0.0077 0.0117 0.0178 351. (0.01302) BD*( 1) C 1 - H 20 ( 40.24%) 0.6343* C 1 s( 26.70%)p 2.74( 73.24%)d 0.00( 0.06%) -0.0000 -0.5166 -0.0110 0.0008 -0.0001 -0.2730 -0.0081 0.0038 -0.0018 -0.3976 0.0080 -0.0021 0.0015 0.7068 0.0093 0.0031 0.0010 -0.0086 -0.0003 0.0091 -0.0053 0.0155 -0.0018 -0.0003 -0.0001 -0.0129 0.0036 ( 59.76%) -0.7731* H 20 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0025 0.0003 0.0077 0.0117 -0.0178 352. (0.10028) BD*( 1) O 2 - C 3 ( 31.21%) 0.5586* O 2 s( 32.88%)p 2.03( 66.87%)d 0.01( 0.25%) 0.0000 -0.5734 -0.0013 -0.0004 0.0002 -0.8140 0.0110 0.0045 0.0025 0.0772 -0.0024 -0.0016 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.0085 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0416 -0.0036 0.0267 0.0010 ( 68.79%) -0.8294* C 3 s( 27.46%)p 2.64( 72.42%)d 0.00( 0.13%) 0.0001 -0.5240 0.0009 0.0014 0.0012 0.8350 -0.0308 -0.0054 0.0088 -0.1608 -0.0092 -0.0004 0.0054 -0.0000 -0.0000 -0.0000 -0.0000 0.0038 -0.0032 -0.0000 -0.0000 -0.0000 -0.0000 -0.0306 0.0089 0.0142 -0.0056 353. (0.06616) BD*( 1) C 3 - C 4 ( 51.61%) 0.7184* C 3 s( 38.46%)p 1.60( 61.50%)d 0.00( 0.05%) 0.0001 -0.6198 -0.0189 -0.0031 -0.0008 -0.2453 -0.0132 0.0035 -0.0000 0.7443 0.0244 -0.0103 0.0017 0.0000 0.0000 0.0000 0.0000 0.0084 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0171 -0.0053 -0.0001 -0.0090 ( 48.39%) -0.6956* C 4 s( 29.32%)p 2.41( 70.61%)d 0.00( 0.08%) -0.0000 -0.5414 -0.0075 -0.0009 -0.0001 0.2673 0.0042 -0.0007 -0.0007 -0.7964 -0.0150 0.0030 0.0028 0.0000 0.0000 0.0000 0.0000 0.0148 0.0063 0.0000 0.0000 0.0000 0.0000 0.0144 0.0108 0.0140 0.0026 354. (0.01857) BD*( 1) C 3 - O 17 ( 65.00%) 0.8062* C 3 s( 33.99%)p 1.94( 65.92%)d 0.00( 0.09%) 0.0001 0.5824 -0.0266 -0.0037 -0.0013 0.4880 -0.0326 -0.0068 0.0004 0.6461 -0.0494 -0.0065 0.0002 0.0000 0.0000 0.0000 0.0000 0.0237 -0.0093 0.0000 0.0000 0.0000 0.0000 -0.0061 0.0019 -0.0138 0.0052 ( 35.00%) -0.5916* O 17 s( 41.21%)p 1.41( 58.26%)d 0.01( 0.52%) 0.0000 0.6419 -0.0080 -0.0056 -0.0001 -0.4773 0.0094 -0.0012 0.0016 -0.5955 0.0108 -0.0033 0.0021 0.0000 0.0000 0.0000 0.0000 0.0618 0.0042 0.0000 0.0000 0.0000 0.0000 -0.0108 -0.0012 -0.0357 -0.0024 355. (0.25245) BD*( 2) C 3 - O 17 ( 70.05%) 0.8370* C 3 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 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 0.9985 0.0238 0.0248 -0.0155 0.0000 0.0000 0.0248 0.0002 0.0316 0.0040 0.0000 0.0000 0.0000 0.0000 ( 29.95%) -0.5473* O 17 s( 0.00%)p 1.00( 99.61%)d 0.00( 0.39%) 0.0000 0.0000 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 0.0045 -0.0014 0.0000 0.0000 -0.0400 -0.0004 -0.0482 -0.0007 0.0000 0.0000 0.0000 0.0000 356. (0.02129) BD*( 1) C 4 - C 5 ( 48.84%) 0.6988* C 4 s( 34.99%)p 1.86( 64.93%)d 0.00( 0.08%) 0.0001 -0.5915 0.0061 0.0009 0.0000 -0.7941 0.0117 0.0052 -0.0005 0.1354 0.0155 -0.0020 0.0017 -0.0000 -0.0000 -0.0000 -0.0000 0.0034 0.0052 -0.0000 -0.0000 -0.0000 -0.0000 -0.0072 -0.0141 0.0221 0.0006 ( 51.16%) -0.7153* C 5 s( 34.90%)p 1.86( 64.98%)d 0.00( 0.12%) -0.0001 -0.5907 0.0073 0.0018 -0.0009 0.7871 -0.0022 -0.0134 0.0018 -0.1716 0.0266 0.0015 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.0010 0.0050 -0.0000 -0.0000 -0.0000 -0.0000 -0.0179 -0.0098 0.0265 -0.0039 357. (0.34695) BD*( 2) C 4 - C 5 ( 47.31%) 0.6878* C 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.9998 -0.0020 -0.0119 -0.0043 -0.0000 -0.0000 -0.0046 -0.0091 -0.0017 0.0056 -0.0000 -0.0000 -0.0000 -0.0000 ( 52.69%) -0.7259* C 5 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 -0.0064 -0.0163 -0.0033 -0.0000 -0.0000 0.0171 0.0053 0.0102 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 358. (0.02294) BD*( 1) C 4 - C 9 ( 48.75%) 0.6982* C 4 s( 35.58%)p 1.81( 64.34%)d 0.00( 0.08%) 0.0000 -0.5965 0.0067 0.0002 0.0000 0.5449 -0.0197 -0.0024 -0.0009 0.5882 0.0081 -0.0051 0.0013 -0.0000 -0.0000 -0.0000 -0.0000 -0.0093 -0.0143 -0.0000 -0.0000 -0.0000 -0.0000 0.0022 0.0016 0.0218 0.0007 ( 51.25%) -0.7159* C 9 s( 34.88%)p 1.86( 65.01%)d 0.00( 0.11%) -0.0001 -0.5906 0.0085 -0.0001 -0.0005 -0.5043 -0.0148 0.0090 -0.0021 -0.6284 0.0225 0.0080 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0174 -0.0105 -0.0000 -0.0000 -0.0000 -0.0000 -0.0025 0.0029 0.0255 -0.0032 359. (0.01374) BD*( 1) C 5 - C 6 ( 50.07%) 0.7076* C 5 s( 35.91%)p 1.78( 63.98%)d 0.00( 0.10%) 0.0000 0.5990 -0.0191 0.0005 0.0000 0.2876 -0.0450 0.0001 -0.0003 -0.7450 -0.0007 0.0115 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0054 -0.0082 0.0000 0.0000 0.0000 0.0000 -0.0170 -0.0080 -0.0239 0.0028 ( 49.93%) -0.7066* C 6 s( 35.95%)p 1.78( 63.94%)d 0.00( 0.11%) 0.0000 0.5994 -0.0141 -0.0010 0.0001 -0.2362 -0.0338 0.0078 -0.0013 0.7626 -0.0273 -0.0094 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0159 -0.0046 0.0000 0.0000 0.0000 0.0000 -0.0107 -0.0091 -0.0246 0.0043 360. (0.01437) BD*( 1) C 5 - H 16 ( 38.19%) 0.6180* C 5 s( 29.07%)p 2.44( 70.89%)d 0.00( 0.04%) 0.0003 -0.5388 -0.0206 -0.0010 0.0008 -0.5441 -0.0085 -0.0037 0.0000 -0.6424 -0.0085 0.0004 0.0038 -0.0000 -0.0000 -0.0000 -0.0000 -0.0150 -0.0096 -0.0000 -0.0000 -0.0000 -0.0000 0.0038 0.0015 0.0098 0.0028 ( 61.81%) -0.7862* H 16 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0016 -0.0008 0.0125 0.0168 -0.0000 361. (0.02237) BD*( 1) C 6 - C 7 ( 50.97%) 0.7139* C 6 s( 35.40%)p 1.82( 64.49%)d 0.00( 0.11%) 0.0000 0.5950 -0.0059 0.0004 0.0008 -0.5044 -0.0126 0.0115 -0.0018 -0.6240 0.0265 0.0091 0.0006 0.0000 0.0000 0.0000 0.0000 0.0182 0.0094 0.0000 0.0000 0.0000 0.0000 0.0033 -0.0037 -0.0244 0.0039 ( 49.03%) -0.7002* C 7 s( 34.76%)p 1.87( 65.16%)d 0.00( 0.08%) -0.0000 0.5895 -0.0070 -0.0008 0.0002 0.5382 -0.0186 -0.0035 -0.0005 0.6012 0.0082 -0.0056 0.0010 0.0000 0.0000 0.0000 0.0000 0.0102 0.0145 0.0000 0.0000 0.0000 0.0000 -0.0024 -0.0018 -0.0209 -0.0007 362. (0.36462) BD*( 2) C 6 - C 7 ( 51.98%) 0.7210* C 6 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 0.0126 0.0195 0.0029 0.0000 0.0000 -0.0163 -0.0039 -0.0064 -0.0012 0.0000 0.0000 0.0000 0.0000 ( 48.02%) -0.6930* C 7 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 0.0080 0.0132 0.0039 0.0000 0.0000 0.0096 0.0014 0.0052 0.0079 0.0000 0.0000 0.0000 0.0000 363. (0.01579) BD*( 1) C 6 - H 15 ( 39.29%) 0.6268* C 6 s( 28.50%)p 2.51( 71.45%)d 0.00( 0.04%) 0.0004 -0.5336 -0.0162 -0.0001 0.0009 -0.8295 -0.0101 -0.0013 0.0025 0.1622 0.0088 -0.0019 -0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0070 0.0030 -0.0000 -0.0000 -0.0000 -0.0000 -0.0140 -0.0099 0.0094 0.0026 ( 60.71%) -0.7792* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0024 -0.0007 0.0205 -0.0033 -0.0000 364. (0.02501) BD*( 1) C 7 - C 8 ( 48.84%) 0.6988* C 7 s( 34.97%)p 1.86( 64.97%)d 0.00( 0.07%) 0.0000 -0.5913 0.0057 -0.0002 -0.0004 0.7949 -0.0109 -0.0069 0.0005 -0.1315 -0.0165 0.0033 -0.0013 -0.0000 -0.0000 -0.0000 -0.0000 0.0075 0.0044 -0.0000 -0.0000 -0.0000 -0.0000 -0.0061 -0.0141 0.0188 0.0017 ( 51.16%) -0.7153* C 8 s( 34.86%)p 1.87( 65.03%)d 0.00( 0.11%) -0.0001 -0.5903 0.0068 0.0002 -0.0007 -0.7873 0.0032 0.0133 -0.0020 0.1717 -0.0292 0.0002 -0.0022 -0.0000 -0.0000 -0.0000 -0.0000 0.0003 0.0059 -0.0000 -0.0000 -0.0000 -0.0000 -0.0202 -0.0080 0.0242 -0.0032 365. (0.06073) BD*( 1) C 7 - C 12 ( 47.23%) 0.6873* C 7 s( 30.17%)p 2.31( 69.77%)d 0.00( 0.06%) -0.0001 0.5493 0.0055 0.0007 -0.0007 0.2782 -0.0021 -0.0007 -0.0013 -0.7876 -0.0084 0.0026 0.0030 -0.0000 -0.0000 -0.0000 -0.0000 -0.0082 -0.0094 -0.0000 -0.0000 -0.0000 -0.0000 -0.0122 -0.0094 -0.0124 -0.0025 ( 52.77%) -0.7264* C 12 s( 37.76%)p 1.65( 62.19%)d 0.00( 0.05%) 0.0003 0.6145 -0.0002 0.0057 0.0009 -0.3001 -0.0068 0.0048 0.0007 0.7291 -0.0001 -0.0118 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0147 0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.0128 0.0037 -0.0048 0.0071 366. (0.01419) BD*( 1) C 8 - C 9 ( 50.11%) 0.7079* C 8 s( 35.96%)p 1.78( 63.93%)d 0.00( 0.11%) 0.0000 0.5994 -0.0171 -0.0009 0.0000 -0.2874 0.0441 0.0001 -0.0001 0.7447 0.0008 -0.0109 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0068 -0.0075 0.0000 0.0000 0.0000 0.0000 -0.0192 -0.0064 -0.0249 0.0043 ( 49.89%) -0.7063* C 9 s( 36.13%)p 1.76( 63.77%)d 0.00( 0.10%) 0.0000 0.6009 -0.0155 0.0002 -0.0001 0.2421 0.0349 -0.0075 0.0011 -0.7596 0.0272 0.0087 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0143 -0.0061 0.0000 0.0000 0.0000 0.0000 -0.0091 -0.0097 -0.0239 0.0027 367. (0.26128) BD*( 2) C 8 - C 9 ( 50.48%) 0.7105* C 8 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0118 0.0190 0.0021 0.0000 0.0000 0.0073 -0.0023 0.0184 0.0044 0.0000 0.0000 0.0000 0.0000 ( 49.52%) -0.7037* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0131 0.0198 0.0035 0.0000 0.0000 0.0166 0.0016 -0.0085 -0.0057 0.0000 0.0000 0.0000 0.0000 368. (0.01509) BD*( 1) C 8 - H 11 ( 38.37%) 0.6195* C 8 s( 29.06%)p 2.44( 70.89%)d 0.00( 0.04%) -0.0004 0.5388 0.0186 0.0005 -0.0008 -0.5438 -0.0085 -0.0025 0.0000 -0.6427 -0.0095 -0.0000 0.0033 -0.0000 -0.0000 -0.0000 -0.0000 0.0149 0.0096 -0.0000 -0.0000 -0.0000 -0.0000 -0.0035 -0.0015 -0.0092 -0.0028 ( 61.63%) -0.7850* H 11 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0024 0.0007 0.0128 0.0164 -0.0000 369. (0.01412) BD*( 1) C 9 - H 10 ( 38.52%) 0.6207* C 9 s( 28.85%)p 2.46( 71.10%)d 0.00( 0.05%) -0.0003 0.5367 0.0191 -0.0003 -0.0004 -0.8278 -0.0104 -0.0005 0.0026 0.1602 0.0009 -0.0042 -0.0039 -0.0000 -0.0000 -0.0000 -0.0000 -0.0092 -0.0024 -0.0000 -0.0000 -0.0000 -0.0000 0.0135 0.0093 -0.0116 -0.0017 ( 61.48%) -0.7841* H 10 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0016 0.0005 0.0195 -0.0043 -0.0000 370. (0.00344) BD*( 1) C 12 - O 13 ( 65.28%) 0.8080* C 12 s( 32.32%)p 2.09( 67.57%)d 0.00( 0.11%) 0.0000 0.5640 -0.0711 -0.0041 -0.0026 -0.4712 0.0225 0.0084 -0.0018 -0.6688 0.0765 0.0015 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0273 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0069 0.0029 -0.0151 0.0039 ( 34.72%) -0.5892* O 13 s( 41.59%)p 1.39( 57.91%)d 0.01( 0.50%) 0.0000 0.6444 -0.0248 0.0013 -0.0002 0.4454 -0.0114 0.0017 -0.0010 0.6168 -0.0086 0.0001 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0584 0.0031 0.0000 0.0000 0.0000 0.0000 -0.0213 -0.0007 -0.0336 -0.0017 371. (0.09953) BD*( 2) C 12 - O 13 ( 66.74%) 0.8169* C 12 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9985 0.0293 0.0271 -0.0092 0.0000 0.0000 -0.0209 0.0009 -0.0283 -0.0051 0.0000 0.0000 0.0000 0.0000 ( 33.26%) -0.5767* O 13 s( 0.00%)p 1.00( 99.64%)d 0.00( 0.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 -0.0137 0.0000 -0.0030 0.0000 0.0000 0.0340 0.0004 0.0491 0.0007 0.0000 0.0000 0.0000 0.0000 372. (0.06698) BD*( 1) C 12 - H 14 ( 42.81%) 0.6543* C 12 s( 30.23%)p 2.31( 69.71%)d 0.00( 0.06%) 0.0003 -0.5482 -0.0414 0.0026 -0.0006 -0.8255 -0.0224 0.0114 -0.0029 0.1217 -0.0136 0.0026 0.0065 -0.0000 -0.0000 -0.0000 -0.0000 0.0029 -0.0009 -0.0000 -0.0000 -0.0000 -0.0000 -0.0219 0.0029 0.0079 0.0034 ( 57.19%) -0.7563* H 14 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0094 -0.0008 0.0246 -0.0039 -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 ======================================================================================== 1. BD ( 1) C 1 - O 2 90.0 290.1 90.0 294.0 3.9 -- -- -- 3. BD ( 1) C 1 - H 19 35.4 56.9 33.7 54.4 2.2 -- -- -- 4. BD ( 1) C 1 - H 20 144.6 56.9 146.3 54.4 2.2 -- -- -- 5. BD ( 1) O 2 - C 3 90.0 354.5 -- -- -- 90.0 168.5 6.1 6. BD ( 1) C 3 - C 4 90.0 287.0 90.0 288.5 1.5 90.0 108.5 1.5 7. BD ( 1) C 3 - O 17 90.0 51.1 90.0 52.7 1.6 -- -- -- 8. BD ( 2) C 3 - O 17 90.0 51.1 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 2) C 4 - C 5 90.0 349.3 0.0 0.0 90.0 0.0 0.0 90.0 13. BD ( 1) C 5 - H 16 90.0 50.5 90.0 49.3 1.2 -- -- -- 15. BD ( 2) C 6 - C 7 90.0 229.4 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) C 7 - C 12 90.0 289.9 -- -- -- 90.0 112.8 2.9 19. BD ( 1) C 8 - C 9 90.0 109.3 -- -- -- 90.0 290.5 1.2 20. BD ( 2) C 8 - C 9 90.0 109.3 0.0 0.0 90.0 0.0 0.0 90.0 23. BD ( 1) C 12 - O 13 90.0 234.6 90.0 233.2 1.4 -- -- -- 24. BD ( 2) C 12 - O 13 90.0 234.6 0.0 0.0 90.0 0.0 0.0 90.0 25. BD ( 1) C 12 - H 14 90.0 355.2 90.0 352.1 3.1 -- -- -- 38. LP ( 1) O 2 -- -- 90.0 229.8 -- -- -- -- 39. LP ( 2) O 2 -- -- 0.0 0.0 -- -- -- -- 40. LP ( 1) O 13 -- -- 90.0 235.7 -- -- -- -- 41. LP ( 2) O 13 -- -- 90.0 144.8 -- -- -- -- 42. LP ( 1) O 17 -- -- 90.0 51.3 -- -- -- -- 43. LP ( 2) O 17 -- -- 90.0 141.3 -- -- -- -- 352. BD*( 1) O 2 - C 3 90.0 354.5 -- -- -- 90.0 168.5 6.1 355. BD*( 2) C 3 - O 17 90.0 51.1 0.0 0.0 90.0 0.0 0.0 90.0 357. BD*( 2) C 4 - C 5 90.0 349.3 0.0 0.0 90.0 0.0 0.0 90.0 362. BD*( 2) C 6 - C 7 90.0 229.4 0.0 0.0 90.0 0.0 0.0 90.0 367. BD*( 2) C 8 - C 9 90.0 109.3 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 - O 2 / 88. RY*( 1) C 3 1.07 2.04 0.042 1. BD ( 1) C 1 - O 2 / 94. RY*( 7) C 3 0.61 3.56 0.042 1. BD ( 1) C 1 - O 2 /353. BD*( 1) C 3 - C 4 2.65 1.23 0.052 2. BD ( 1) C 1 - H 18 / 67. RY*( 2) O 2 0.63 1.38 0.026 2. BD ( 1) C 1 - H 18 /352. BD*( 1) O 2 - C 3 2.83 0.89 0.046 3. BD ( 1) C 1 - H 19 / 66. RY*( 1) O 2 0.68 1.32 0.027 3. BD ( 1) C 1 - H 19 /348. BD*( 1) C 1 - O 2 0.61 0.78 0.020 4. BD ( 1) C 1 - H 20 / 66. RY*( 1) O 2 0.68 1.32 0.027 4. BD ( 1) C 1 - H 20 /348. BD*( 1) C 1 - O 2 0.61 0.78 0.020 5. BD ( 1) O 2 - C 3 / 46. RY*( 3) C 1 1.69 1.78 0.049 5. BD ( 1) O 2 - C 3 /111. RY*( 2) C 4 1.43 2.24 0.050 5. BD ( 1) O 2 - C 3 /354. BD*( 1) C 3 - O 17 0.56 1.53 0.026 5. BD ( 1) O 2 - C 3 /356. BD*( 1) C 4 - C 5 1.43 1.48 0.041 6. BD ( 1) C 3 - C 4 / 67. RY*( 2) O 2 0.73 1.51 0.030 6. BD ( 1) C 3 - C 4 /132. RY*( 1) C 5 1.53 1.98 0.049 6. BD ( 1) C 3 - C 4 /220. RY*( 1) C 9 1.45 1.96 0.048 6. BD ( 1) C 3 - C 4 /311. RY*( 1) O 17 1.04 1.75 0.038 6. BD ( 1) C 3 - C 4 /348. BD*( 1) C 1 - O 2 3.76 0.92 0.053 6. BD ( 1) C 3 - C 4 /354. BD*( 1) C 3 - O 17 1.79 1.28 0.043 6. BD ( 1) C 3 - C 4 /356. BD*( 1) C 4 - C 5 1.40 1.23 0.037 6. BD ( 1) C 3 - C 4 /358. BD*( 1) C 4 - C 9 1.85 1.22 0.042 6. BD ( 1) C 3 - C 4 /359. BD*( 1) C 5 - C 6 2.56 1.24 0.050 6. BD ( 1) C 3 - C 4 /366. BD*( 1) C 8 - C 9 2.04 1.24 0.045 7. BD ( 1) C 3 - O 17 / 88. RY*( 1) C 3 1.59 2.31 0.054 7. BD ( 1) C 3 - O 17 /111. RY*( 2) C 4 1.28 2.41 0.050 7. BD ( 1) C 3 - O 17 /353. BD*( 1) C 3 - C 4 2.07 1.50 0.051 7. BD ( 1) C 3 - O 17 /358. BD*( 1) C 4 - C 9 1.10 1.64 0.038 8. BD ( 2) C 3 - O 17 /355. BD*( 2) C 3 - O 17 0.68 0.39 0.015 8. BD ( 2) C 3 - O 17 /357. BD*( 2) C 4 - C 5 3.22 0.41 0.035 9. BD ( 1) C 4 - C 5 / 88. RY*( 1) C 3 1.78 1.93 0.052 9. BD ( 1) C 4 - C 5 /154. RY*( 1) C 6 0.90 2.02 0.038 9. BD ( 1) C 4 - C 5 /155. RY*( 2) C 6 2.09 1.68 0.053 9. BD ( 1) C 4 - C 5 /220. RY*( 1) C 9 1.05 2.00 0.041 9. BD ( 1) C 4 - C 5 /223. RY*( 4) C 9 0.54 2.81 0.035 9. BD ( 1) C 4 - C 5 /352. BD*( 1) O 2 - C 3 1.74 1.06 0.039 9. BD ( 1) C 4 - C 5 /353. BD*( 1) C 3 - C 4 1.40 1.12 0.036 9. BD ( 1) C 4 - C 5 /358. BD*( 1) C 4 - C 9 3.96 1.26 0.063 9. BD ( 1) C 4 - C 5 /359. BD*( 1) C 5 - C 6 2.76 1.27 0.053 9. BD ( 1) C 4 - C 5 /360. BD*( 1) C 5 - H 16 1.08 1.14 0.031 9. BD ( 1) C 4 - C 5 /363. BD*( 1) C 6 - H 15 2.57 1.13 0.048 9. BD ( 1) C 4 - C 5 /369. BD*( 1) C 9 - H 10 2.38 1.14 0.047 10. BD ( 2) C 4 - C 5 / 92. RY*( 5) C 3 0.71 1.95 0.037 10. BD ( 2) C 4 - C 5 /157. RY*( 4) C 6 0.87 0.77 0.026 10. BD ( 2) C 4 - C 5 /222. RY*( 3) C 9 1.54 0.82 0.035 10. BD ( 2) C 4 - C 5 /355. BD*( 2) C 3 - O 17 19.84 0.26 0.067 10. BD ( 2) C 4 - C 5 /362. BD*( 2) C 6 - C 7 20.55 0.28 0.068 10. BD ( 2) C 4 - C 5 /367. BD*( 2) C 8 - C 9 18.41 0.29 0.067 11. BD ( 1) C 4 - C 9 / 88. RY*( 1) C 3 0.54 1.93 0.029 11. BD ( 1) C 4 - C 9 /132. RY*( 1) C 5 0.98 2.02 0.040 11. BD ( 1) C 4 - C 9 /135. RY*( 4) C 5 0.56 2.39 0.033 11. BD ( 1) C 4 - C 9 /198. RY*( 1) C 8 0.86 2.03 0.037 11. BD ( 1) C 4 - C 9 /199. RY*( 2) C 8 2.33 1.74 0.057 11. BD ( 1) C 4 - C 9 /353. BD*( 1) C 3 - C 4 1.26 1.12 0.034 11. BD ( 1) C 4 - C 9 /354. BD*( 1) C 3 - O 17 1.82 1.31 0.044 11. BD ( 1) C 4 - C 9 /356. BD*( 1) C 4 - C 5 4.00 1.26 0.064 11. BD ( 1) C 4 - C 9 /360. BD*( 1) C 5 - H 16 2.25 1.14 0.045 11. BD ( 1) C 4 - C 9 /366. BD*( 1) C 8 - C 9 2.75 1.28 0.053 11. BD ( 1) C 4 - C 9 /368. BD*( 1) C 8 - H 11 2.40 1.15 0.047 11. BD ( 1) C 4 - C 9 /369. BD*( 1) C 9 - H 10 1.05 1.14 0.031 12. BD ( 1) C 5 - C 6 /110. RY*( 1) C 4 1.13 2.08 0.043 12. BD ( 1) C 5 - C 6 /111. RY*( 2) C 4 1.11 2.03 0.043 12. BD ( 1) C 5 - C 6 /177. RY*( 2) C 7 2.12 2.13 0.060 12. BD ( 1) C 5 - C 6 /353. BD*( 1) C 3 - C 4 2.74 1.12 0.050 12. BD ( 1) C 5 - C 6 /356. BD*( 1) C 4 - C 5 3.10 1.27 0.056 12. BD ( 1) C 5 - C 6 /360. BD*( 1) C 5 - H 16 1.13 1.15 0.032 12. BD ( 1) C 5 - C 6 /361. BD*( 1) C 6 - C 7 3.16 1.27 0.057 12. BD ( 1) C 5 - C 6 /363. BD*( 1) C 6 - H 15 1.06 1.14 0.031 12. BD ( 1) C 5 - C 6 /365. BD*( 1) C 7 - C 12 3.22 1.15 0.055 13. BD ( 1) C 5 - H 16 /110. RY*( 1) C 4 1.48 1.89 0.047 13. BD ( 1) C 5 - H 16 /112. RY*( 3) C 4 0.68 2.05 0.034 13. BD ( 1) C 5 - H 16 /154. RY*( 1) C 6 1.33 1.84 0.044 13. BD ( 1) C 5 - H 16 /158. RY*( 5) C 6 0.68 2.82 0.039 13. BD ( 1) C 5 - H 16 /356. BD*( 1) C 4 - C 5 0.79 1.08 0.026 13. BD ( 1) C 5 - H 16 /358. BD*( 1) C 4 - C 9 4.48 1.07 0.062 13. BD ( 1) C 5 - H 16 /359. BD*( 1) C 5 - C 6 0.74 1.09 0.025 13. BD ( 1) C 5 - H 16 /361. BD*( 1) C 6 - C 7 3.66 1.08 0.056 13. BD ( 1) C 5 - H 16 /363. BD*( 1) C 6 - H 15 0.50 0.94 0.019 14. BD ( 1) C 6 - C 7 /132. RY*( 1) C 5 1.08 2.02 0.042 14. BD ( 1) C 6 - C 7 /133. RY*( 2) C 5 2.08 1.77 0.055 14. BD ( 1) C 6 - C 7 /198. RY*( 1) C 8 1.27 2.03 0.046 14. BD ( 1) C 6 - C 7 /252. RY*( 1) C 12 0.55 1.90 0.029 14. BD ( 1) C 6 - C 7 /254. RY*( 3) C 12 0.72 1.91 0.033 14. BD ( 1) C 6 - C 7 /359. BD*( 1) C 5 - C 6 2.85 1.28 0.054 14. BD ( 1) C 6 - C 7 /360. BD*( 1) C 5 - H 16 2.43 1.15 0.047 14. BD ( 1) C 6 - C 7 /363. BD*( 1) C 6 - H 15 0.98 1.13 0.030 14. BD ( 1) C 6 - C 7 /364. BD*( 1) C 7 - C 8 3.79 1.27 0.062 14. BD ( 1) C 6 - C 7 /365. BD*( 1) C 7 - C 12 1.26 1.15 0.034 14. BD ( 1) C 6 - C 7 /368. BD*( 1) C 8 - H 11 2.21 1.15 0.045 14. BD ( 1) C 6 - C 7 /370. BD*( 1) C 12 - O 13 1.31 1.32 0.037 15. BD ( 2) C 6 - C 7 /134. RY*( 3) C 5 0.62 0.81 0.022 15. BD ( 2) C 6 - C 7 /200. RY*( 3) C 8 1.56 0.90 0.037 15. BD ( 2) C 6 - C 7 /357. BD*( 2) C 4 - C 5 20.23 0.28 0.068 15. BD ( 2) C 6 - C 7 /367. BD*( 2) C 8 - C 9 18.12 0.29 0.067 15. BD ( 2) C 6 - C 7 /371. BD*( 2) C 12 - O 13 19.72 0.27 0.070 16. BD ( 1) C 6 - H 15 /132. RY*( 1) C 5 1.43 1.84 0.046 16. BD ( 1) C 6 - H 15 /136. RY*( 5) C 5 0.66 3.21 0.041 16. BD ( 1) C 6 - H 15 /176. RY*( 1) C 7 1.63 1.92 0.050 16. BD ( 1) C 6 - H 15 /356. BD*( 1) C 4 - C 5 3.68 1.09 0.056 16. BD ( 1) C 6 - H 15 /359. BD*( 1) C 5 - C 6 0.67 1.10 0.024 16. BD ( 1) C 6 - H 15 /361. BD*( 1) C 6 - C 7 0.70 1.09 0.025 16. BD ( 1) C 6 - H 15 /364. BD*( 1) C 7 - C 8 4.54 1.09 0.063 17. BD ( 1) C 7 - C 8 /154. RY*( 1) C 6 1.11 2.02 0.042 17. BD ( 1) C 7 - C 8 /220. RY*( 1) C 9 1.02 2.00 0.041 17. BD ( 1) C 7 - C 8 /221. RY*( 2) C 9 1.95 1.89 0.054 17. BD ( 1) C 7 - C 8 /252. RY*( 1) C 12 1.14 1.90 0.042 17. BD ( 1) C 7 - C 8 /361. BD*( 1) C 6 - C 7 3.74 1.26 0.061 17. BD ( 1) C 7 - C 8 /363. BD*( 1) C 6 - H 15 2.43 1.13 0.047 17. BD ( 1) C 7 - C 8 /365. BD*( 1) C 7 - C 12 1.63 1.14 0.039 17. BD ( 1) C 7 - C 8 /366. BD*( 1) C 8 - C 9 2.70 1.28 0.053 17. BD ( 1) C 7 - C 8 /368. BD*( 1) C 8 - H 11 0.99 1.14 0.030 17. BD ( 1) C 7 - C 8 /369. BD*( 1) C 9 - H 10 2.45 1.14 0.047 17. BD ( 1) C 7 - C 8 /372. BD*( 1) C 12 - H 14 1.01 1.05 0.029 18. BD ( 1) C 7 - C 12 /154. RY*( 1) C 6 1.71 1.99 0.052 18. BD ( 1) C 7 - C 12 /198. RY*( 1) C 8 1.42 1.99 0.048 18. BD ( 1) C 7 - C 12 /274. RY*( 1) O 13 1.21 1.61 0.040 18. BD ( 1) C 7 - C 12 /359. BD*( 1) C 5 - C 6 2.36 1.24 0.048 18. BD ( 1) C 7 - C 12 /361. BD*( 1) C 6 - C 7 1.94 1.23 0.044 18. BD ( 1) C 7 - C 12 /364. BD*( 1) C 7 - C 8 1.75 1.23 0.041 18. BD ( 1) C 7 - C 12 /366. BD*( 1) C 8 - C 9 2.35 1.25 0.048 18. BD ( 1) C 7 - C 12 /370. BD*( 1) C 12 - O 13 0.94 1.28 0.031 19. BD ( 1) C 8 - C 9 /110. RY*( 1) C 4 1.37 2.08 0.048 19. BD ( 1) C 8 - C 9 /111. RY*( 2) C 4 0.80 2.03 0.036 19. BD ( 1) C 8 - C 9 /176. RY*( 1) C 7 1.97 2.10 0.058 19. BD ( 1) C 8 - C 9 /353. BD*( 1) C 3 - C 4 3.19 1.12 0.054 19. BD ( 1) C 8 - C 9 /358. BD*( 1) C 4 - C 9 3.11 1.27 0.056 19. BD ( 1) C 8 - C 9 /364. BD*( 1) C 7 - C 8 3.08 1.27 0.056 19. BD ( 1) C 8 - C 9 /365. BD*( 1) C 7 - C 12 3.18 1.15 0.054 19. BD ( 1) C 8 - C 9 /368. BD*( 1) C 8 - H 11 1.09 1.15 0.032 19. BD ( 1) C 8 - C 9 /369. BD*( 1) C 9 - H 10 1.11 1.15 0.032 20. BD ( 2) C 8 - C 9 /116. RY*( 7) C 4 0.52 2.59 0.036 20. BD ( 2) C 8 - C 9 /357. BD*( 2) C 4 - C 5 20.69 0.28 0.068 20. BD ( 2) C 8 - C 9 /362. BD*( 2) C 6 - C 7 20.66 0.28 0.068 21. BD ( 1) C 8 - H 11 /176. RY*( 1) C 7 1.16 1.91 0.042 21. BD ( 1) C 8 - H 11 /177. RY*( 2) C 7 0.79 1.93 0.035 21. BD ( 1) C 8 - H 11 /220. RY*( 1) C 9 1.38 1.81 0.045 21. BD ( 1) C 8 - H 11 /224. RY*( 5) C 9 0.72 2.84 0.041 21. BD ( 1) C 8 - H 11 /358. BD*( 1) C 4 - C 9 3.86 1.07 0.057 21. BD ( 1) C 8 - H 11 /361. BD*( 1) C 6 - C 7 4.63 1.08 0.063 21. BD ( 1) C 8 - H 11 /364. BD*( 1) C 7 - C 8 0.75 1.08 0.025 21. BD ( 1) C 8 - H 11 /366. BD*( 1) C 8 - C 9 0.72 1.09 0.025 21. BD ( 1) C 8 - H 11 /369. BD*( 1) C 9 - H 10 0.53 0.96 0.020 22. BD ( 1) C 9 - H 10 /110. RY*( 1) C 4 1.48 1.89 0.047 22. BD ( 1) C 9 - H 10 /198. RY*( 1) C 8 1.26 1.85 0.043 22. BD ( 1) C 9 - H 10 /202. RY*( 5) C 8 0.53 3.14 0.037 22. BD ( 1) C 9 - H 10 /356. BD*( 1) C 4 - C 5 4.34 1.08 0.061 22. BD ( 1) C 9 - H 10 /358. BD*( 1) C 4 - C 9 0.67 1.08 0.024 22. BD ( 1) C 9 - H 10 /364. BD*( 1) C 7 - C 8 3.64 1.08 0.056 22. BD ( 1) C 9 - H 10 /366. BD*( 1) C 8 - C 9 0.78 1.10 0.026 22. BD ( 1) C 9 - H 10 /368. BD*( 1) C 8 - H 11 0.50 0.96 0.020 23. BD ( 1) C 12 - O 13 /177. RY*( 2) C 7 1.33 2.50 0.051 23. BD ( 1) C 12 - O 13 /252. RY*( 1) C 12 1.39 2.27 0.050 23. BD ( 1) C 12 - O 13 /361. BD*( 1) C 6 - C 7 1.21 1.64 0.040 23. BD ( 1) C 12 - O 13 /365. BD*( 1) C 7 - C 12 1.05 1.52 0.036 24. BD ( 2) C 12 - O 13 /362. BD*( 2) C 6 - C 7 5.07 0.40 0.044 25. BD ( 1) C 12 - H 14 /176. RY*( 1) C 7 1.31 1.93 0.045 25. BD ( 1) C 12 - H 14 /274. RY*( 1) O 13 1.56 1.47 0.043 25. BD ( 1) C 12 - H 14 /364. BD*( 1) C 7 - C 8 4.01 1.09 0.059 26. CR ( 1) C 1 /334. RY*( 2) H 18 0.52 12.22 0.071 26. CR ( 1) C 1 /348. BD*( 1) C 1 - O 2 1.76 10.35 0.121 26. CR ( 1) C 1 /352. BD*( 1) O 2 - C 3 0.82 10.46 0.085 27. CR ( 1) O 2 / 46. RY*( 3) C 1 0.84 19.83 0.115 27. CR ( 1) O 2 / 88. RY*( 1) C 3 1.36 20.20 0.149 27. CR ( 1) O 2 / 89. RY*( 2) C 3 1.38 20.65 0.151 28. CR ( 1) C 3 /110. RY*( 1) C 4 0.99 11.55 0.096 28. CR ( 1) C 3 /348. BD*( 1) C 1 - O 2 1.18 10.44 0.099 28. CR ( 1) C 3 /358. BD*( 1) C 4 - C 9 0.65 10.74 0.075 29. CR ( 1) C 4 / 89. RY*( 2) C 3 0.84 11.74 0.089 29. CR ( 1) C 4 / 93. RY*( 6) C 3 0.65 11.48 0.077 29. CR ( 1) C 4 /133. RY*( 2) C 5 1.25 11.12 0.105 29. CR ( 1) C 4 /221. RY*( 2) C 9 1.21 11.24 0.104 29. CR ( 1) C 4 /354. BD*( 1) C 3 - O 17 0.58 10.67 0.071 29. CR ( 1) C 4 /356. BD*( 1) C 4 - C 5 0.53 10.62 0.067 29. CR ( 1) C 4 /359. BD*( 1) C 5 - C 6 0.67 10.63 0.075 29. CR ( 1) C 4 /366. BD*( 1) C 8 - C 9 0.64 10.63 0.074 30. CR ( 1) C 5 /110. RY*( 1) C 4 0.60 11.41 0.074 30. CR ( 1) C 5 /111. RY*( 2) C 4 1.47 11.36 0.116 30. CR ( 1) C 5 /155. RY*( 2) C 6 1.23 11.02 0.104 30. CR ( 1) C 5 /353. BD*( 1) C 3 - C 4 0.58 10.45 0.070 30. CR ( 1) C 5 /358. BD*( 1) C 4 - C 9 0.88 10.59 0.087 30. CR ( 1) C 5 /361. BD*( 1) C 6 - C 7 0.73 10.60 0.079 31. CR ( 1) C 6 /133. RY*( 2) C 5 1.55 11.11 0.117 31. CR ( 1) C 6 /176. RY*( 1) C 7 1.42 11.44 0.114 31. CR ( 1) C 6 /177. RY*( 2) C 7 0.85 11.46 0.088 31. CR ( 1) C 6 /356. BD*( 1) C 4 - C 5 0.73 10.60 0.079 31. CR ( 1) C 6 /364. BD*( 1) C 7 - C 8 0.85 10.60 0.085 31. CR ( 1) C 6 /365. BD*( 1) C 7 - C 12 0.66 10.48 0.076 32. CR ( 1) C 7 /155. RY*( 2) C 6 1.48 11.03 0.114 32. CR ( 1) C 7 /199. RY*( 2) C 8 1.50 11.08 0.115 32. CR ( 1) C 7 /256. RY*( 5) C 12 0.50 11.82 0.069 32. CR ( 1) C 7 /359. BD*( 1) C 5 - C 6 0.66 10.62 0.075 32. CR ( 1) C 7 /366. BD*( 1) C 8 - C 9 0.65 10.63 0.074 33. CR ( 1) C 8 /177. RY*( 2) C 7 2.13 11.45 0.140 33. CR ( 1) C 8 /221. RY*( 2) C 9 1.60 11.23 0.119 33. CR ( 1) C 8 /358. BD*( 1) C 4 - C 9 0.77 10.59 0.081 33. CR ( 1) C 8 /361. BD*( 1) C 6 - C 7 0.87 10.60 0.086 33. CR ( 1) C 8 /365. BD*( 1) C 7 - C 12 0.68 10.47 0.077 34. CR ( 1) C 9 /111. RY*( 2) C 4 1.81 11.36 0.128 34. CR ( 1) C 9 /199. RY*( 2) C 8 1.12 11.07 0.100 34. CR ( 1) C 9 /242. RY*( 1) H 10 0.58 11.73 0.074 34. CR ( 1) C 9 /353. BD*( 1) C 3 - C 4 0.70 10.45 0.077 34. CR ( 1) C 9 /356. BD*( 1) C 4 - C 5 0.82 10.60 0.084 34. CR ( 1) C 9 /364. BD*( 1) C 7 - C 8 0.71 10.60 0.078 35. CR ( 1) C 12 /176. RY*( 1) C 7 0.91 11.53 0.092 35. CR ( 1) C 12 /361. BD*( 1) C 6 - C 7 0.60 10.69 0.072 35. CR ( 1) C 12 /364. BD*( 1) C 7 - C 8 0.63 10.69 0.074 36. CR ( 1) O 13 /252. RY*( 1) C 12 5.66 20.06 0.302 36. CR ( 1) O 13 /365. BD*( 1) C 7 - C 12 0.53 19.30 0.092 37. CR ( 1) O 17 / 88. RY*( 1) C 3 6.14 20.07 0.315 37. CR ( 1) O 17 /353. BD*( 1) C 3 - C 4 0.82 19.25 0.114 38. LP ( 1) O 2 / 44. RY*( 1) C 1 1.63 1.57 0.045 38. LP ( 1) O 2 / 46. RY*( 3) C 1 0.51 1.43 0.024 38. LP ( 1) O 2 / 88. RY*( 1) C 3 2.48 1.80 0.060 38. LP ( 1) O 2 / 89. RY*( 2) C 3 1.24 2.26 0.047 38. LP ( 1) O 2 / 91. RY*( 4) C 3 0.51 3.39 0.038 38. LP ( 1) O 2 /349. BD*( 1) C 1 - H 18 2.37 0.97 0.043 38. LP ( 1) O 2 /350. BD*( 1) C 1 - H 19 0.53 0.96 0.020 38. LP ( 1) O 2 /351. BD*( 1) C 1 - H 20 0.53 0.96 0.020 38. LP ( 1) O 2 /353. BD*( 1) C 3 - C 4 0.70 0.98 0.024 38. LP ( 1) O 2 /354. BD*( 1) C 3 - O 17 7.72 1.18 0.086 39. LP ( 2) O 2 / 45. RY*( 2) C 1 1.50 1.76 0.049 39. LP ( 2) O 2 / 90. RY*( 3) C 3 1.28 2.82 0.057 39. LP ( 2) O 2 / 96. RY*( 9) C 3 0.53 1.20 0.024 39. LP ( 2) O 2 /350. BD*( 1) C 1 - H 19 4.55 0.72 0.054 39. LP ( 2) O 2 /351. BD*( 1) C 1 - H 20 4.55 0.72 0.054 39. LP ( 2) O 2 /355. BD*( 2) C 3 - O 17 48.74 0.33 0.115 40. LP ( 1) O 13 /252. RY*( 1) C 12 13.63 1.89 0.144 40. LP ( 1) O 13 /272. RY*( 21) C 12 0.56 4.92 0.047 40. LP ( 1) O 13 /365. BD*( 1) C 7 - C 12 1.31 1.14 0.035 40. LP ( 1) O 13 /372. BD*( 1) C 12 - H 14 0.54 1.05 0.022 41. LP ( 2) O 13 /253. RY*( 2) C 12 1.93 2.11 0.059 41. LP ( 2) O 13 /268. RY*( 17) C 12 0.58 1.83 0.030 41. LP ( 2) O 13 /365. BD*( 1) C 7 - C 12 18.68 0.71 0.104 41. LP ( 2) O 13 /372. BD*( 1) C 12 - H 14 23.61 0.62 0.110 42. LP ( 1) O 17 / 88. RY*( 1) C 3 15.82 1.92 0.156 42. LP ( 1) O 17 / 89. RY*( 2) C 3 0.73 2.38 0.037 42. LP ( 1) O 17 / 98. RY*( 11) C 3 0.53 5.86 0.050 42. LP ( 1) O 17 /104. RY*( 17) C 3 0.57 2.91 0.036 42. LP ( 1) O 17 /352. BD*( 1) O 2 - C 3 1.15 1.06 0.032 42. LP ( 1) O 17 /353. BD*( 1) C 3 - C 4 2.29 1.11 0.045 43. LP ( 2) O 17 / 89. RY*( 2) C 3 0.73 1.95 0.035 43. LP ( 2) O 17 / 91. RY*( 4) C 3 1.59 3.08 0.065 43. LP ( 2) O 17 /316. RY*( 6) O 17 0.52 2.18 0.031 43. LP ( 2) O 17 /349. BD*( 1) C 1 - H 18 0.83 0.66 0.022 43. LP ( 2) O 17 /352. BD*( 1) O 2 - C 3 34.63 0.62 0.133 43. LP ( 2) O 17 /353. BD*( 1) C 3 - C 4 18.44 0.68 0.102 352. BD*( 1) O 2 - C 3 / 76. RY*( 11) O 2 0.67 1.35 0.119 352. BD*( 1) O 2 - C 3 / 89. RY*( 2) C 3 0.92 1.32 0.136 352. BD*( 1) O 2 - C 3 / 97. RY*( 10) C 3 0.65 4.01 0.204 352. BD*( 1) O 2 - C 3 /349. BD*( 1) C 1 - H 18 1.00 0.03 0.022 352. BD*( 1) O 2 - C 3 /350. BD*( 1) C 1 - H 19 0.52 0.03 0.015 352. BD*( 1) O 2 - C 3 /351. BD*( 1) C 1 - H 20 0.52 0.03 0.015 352. BD*( 1) O 2 - C 3 /356. BD*( 1) C 4 - C 5 0.87 0.20 0.048 352. BD*( 1) O 2 - C 3 /358. BD*( 1) C 4 - C 9 0.95 0.20 0.049 355. BD*( 2) C 3 - O 17 / 90. RY*( 3) C 3 0.98 2.49 0.123 355. BD*( 2) C 3 - O 17 /102. RY*( 15) C 3 0.76 0.74 0.060 355. BD*( 2) C 3 - O 17 /312. RY*( 2) O 17 0.68 0.79 0.058 355. BD*( 2) C 3 - O 17 /325. RY*( 15) O 17 0.50 1.63 0.072 355. BD*( 2) C 3 - O 17 /357. BD*( 2) C 4 - C 5 108.18 0.02 0.074 357. BD*( 2) C 4 - C 5 /113. RY*( 4) C 4 1.06 0.76 0.060 357. BD*( 2) C 4 - C 5 /134. RY*( 3) C 5 2.65 0.53 0.080 357. BD*( 2) C 4 - C 5 /222. RY*( 3) C 9 0.51 0.53 0.035 362. BD*( 2) C 6 - C 7 /157. RY*( 4) C 6 2.96 0.48 0.079 362. BD*( 2) C 6 - C 7 /172. RY*( 19) C 6 0.52 0.34 0.028 362. BD*( 2) C 6 - C 7 /180. RY*( 5) C 7 1.10 0.77 0.061 362. BD*( 2) C 6 - C 7 /200. RY*( 3) C 8 0.59 0.62 0.040 367. BD*( 2) C 8 - C 9 /200. RY*( 3) C 8 0.80 0.61 0.054 367. BD*( 2) C 8 - C 9 /222. RY*( 3) C 9 1.19 0.53 0.062 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H8O3) 1. BD ( 1) C 1 - O 2 1.99140 -0.83353 353(v),88(v),94(v) 2. BD ( 1) C 1 - H 18 1.99227 -0.54378 352(v),67(v) 3. BD ( 1) C 1 - H 19 1.99434 -0.54333 66(v),348(g) 4. BD ( 1) C 1 - H 20 1.99434 -0.54333 66(v),348(g) 5. BD ( 1) O 2 - C 3 1.99275 -0.93796 46(v),356(v),111(v),354(g) 6. BD ( 1) C 3 - C 4 1.97264 -0.68248 348(v),359(v),366(v),358(g) 354(g),132(v),220(v),356(g) 311(v),67(v) 7. BD ( 1) C 3 - O 17 1.99524 -1.10277 353(g),88(g),111(v),358(v) 8. BD ( 2) C 3 - O 17 1.98175 -0.40084 357(v),355(g) 9. BD ( 1) C 4 - C 5 1.97305 -0.71960 358(g),359(g),363(v),369(v) 155(v),352(v),88(v),353(g) 360(g),220(v),154(v),223(v) 10. BD ( 2) C 4 - C 5 1.62249 -0.27538 355(v),362(v),367(v),222(v) 157(v),92(v) 11. BD ( 1) C 4 - C 9 1.97502 -0.72081 356(g),366(g),368(v),199(v) 360(v),354(v),353(g),369(g) 132(v),198(v),135(v),88(v) 12. BD ( 1) C 5 - C 6 1.97837 -0.72711 365(v),361(g),356(g),353(v) 177(v),110(v),360(g),111(v) 363(g) 13. BD ( 1) C 5 - H 16 1.97795 -0.53315 358(v),361(v),110(v),154(v) 356(g),359(g),112(v),158(v) 14. BD ( 1) C 6 - C 7 1.97559 -0.72269 364(g),359(g),360(v),368(v) 133(v),370(v),198(v),365(g) 132(v),363(g),254(v),252(v) 15. BD ( 2) C 6 - C 7 1.62385 -0.27661 371(v),357(v),367(v),200(v) 134(v) 16. BD ( 1) C 6 - H 15 1.97840 -0.54214 364(v),356(v),176(v),132(v) 361(g),136(v),359(g) 17. BD ( 1) C 7 - C 8 1.97338 -0.71657 361(g),366(g),369(v),363(v) 221(v),365(g),252(v),154(v) 220(v),372(v),368(g) 18. BD ( 1) C 7 - C 12 1.98154 -0.68337 359(v),366(v),361(g),364(g) 154(v),198(v),274(v),370(g) 19. BD ( 1) C 8 - C 9 1.97838 -0.72639 353(v),365(v),358(g),364(g) 176(v),110(v),369(g),368(g) 111(v) 20. BD ( 2) C 8 - C 9 1.64202 -0.27439 357(v),362(v),116(v) 21. BD ( 1) C 8 - H 11 1.97792 -0.53161 361(v),358(v),220(v),176(v) 177(v),364(g),224(v),366(g) 369(v) 22. BD ( 1) C 9 - H 10 1.97837 -0.53607 356(v),364(v),110(v),198(v) 366(g),358(g),202(v) 23. BD ( 1) C 12 - O 13 1.99594 -1.09409 252(g),177(v),361(v),365(g) 24. BD ( 2) C 12 - O 13 1.97792 -0.39733 362(v) 25. BD ( 1) C 12 - H 14 1.98640 -0.54842 364(v),274(v),176(v) 26. CR ( 1) C 1 1.99924 -10.11320 348(g),352(v),334(v) 27. CR ( 1) O 2 1.99972 -18.98790 89(v),88(v),46(v) 28. CR ( 1) C 3 1.99927 -10.19848 348(v),110(v),358(v) 29. CR ( 1) C 4 1.99890 -10.07127 133(v),221(v),89(v),359(v) 93(v),366(v),354(v),356(g) 30. CR ( 1) C 5 1.99908 -10.05294 111(v),155(v),358(v),361(v) 110(v),353(v) 31. CR ( 1) C 6 1.99908 -10.05736 133(v),176(v),364(v),177(v) 356(v),365(v) 32. CR ( 1) C 7 1.99896 -10.06340 199(v),155(v),359(v),366(v) 256(v) 33. CR ( 1) C 8 1.99906 -10.05177 177(v),221(v),361(v),358(v) 365(v) 34. CR ( 1) C 9 1.99908 -10.05438 111(v),199(v),356(v),364(v) 353(v),242(v) 35. CR ( 1) C 12 1.99937 -10.14819 176(v),364(v),361(v) 36. CR ( 1) O 13 1.99976 -18.87509 252(v),365(v) 37. CR ( 1) O 17 1.99974 -18.85825 88(v),353(v) 38. LP ( 1) O 2 1.96518 -0.58876 354(v),88(v),349(v),44(v) 89(v),353(v),350(v),351(v) 91(v),46(v) 39. LP ( 2) O 2 1.79183 -0.34503 355(v),350(v),351(v),45(v) 90(v),96(v) 40. LP ( 1) O 13 1.98514 -0.71284 252(v),365(v),272(v),372(v) 41. LP ( 2) O 13 1.88087 -0.28397 372(v),365(v),253(v),268(v) 42. LP ( 1) O 17 1.97952 -0.71263 88(v),353(v),352(v),89(v) 104(v),98(v) 43. LP ( 2) O 17 1.85073 -0.28145 352(v),353(v),91(v),349(r) 89(v),316(g) 44. RY*( 1) C 1 0.00329 0.97845 45. RY*( 2) C 1 0.00169 1.41759 46. RY*( 3) C 1 0.00164 0.84142 47. RY*( 4) C 1 0.00039 1.61973 48. RY*( 5) C 1 0.00029 1.76096 49. RY*( 6) C 1 0.00013 1.04427 50. RY*( 7) C 1 0.00005 1.33957 51. RY*( 8) C 1 0.00004 1.87386 52. RY*( 9) C 1 0.00000 1.72568 53. RY*( 10) C 1 0.00000 2.38969 54. RY*( 11) C 1 0.00001 0.82847 55. RY*( 12) C 1 0.00000 2.22803 56. RY*( 13) C 1 0.00000 2.24610 57. RY*( 14) C 1 0.00001 2.66099 58. RY*( 15) C 1 0.00000 3.13286 59. RY*( 16) C 1 0.00000 23.07893 60. RY*( 17) C 1 0.00000 2.05310 61. RY*( 18) C 1 0.00000 2.29183 62. RY*( 19) C 1 0.00000 1.60687 63. RY*( 20) C 1 0.00000 2.29253 64. RY*( 21) C 1 0.00000 2.47508 65. RY*( 22) C 1 0.00000 2.31166 66. RY*( 1) O 2 0.00266 0.77630 67. RY*( 2) O 2 0.00244 0.83230 68. RY*( 3) O 2 0.00111 1.13514 69. RY*( 4) O 2 0.00067 1.39228 70. RY*( 5) O 2 0.00046 1.51591 71. RY*( 6) O 2 0.00028 1.33375 72. RY*( 7) O 2 0.00025 2.11044 73. RY*( 8) O 2 0.00015 1.92353 74. RY*( 9) O 2 0.00012 2.14216 75. RY*( 10) O 2 0.00009 4.99391 76. RY*( 11) O 2 0.00007 1.68986 77. RY*( 12) O 2 0.00002 2.63183 78. RY*( 13) O 2 0.00002 1.74332 79. RY*( 14) O 2 0.00000 6.24967 80. RY*( 15) O 2 0.00000 1.56462 81. RY*( 16) O 2 0.00000 49.50965 82. RY*( 17) O 2 0.00000 4.14531 83. RY*( 18) O 2 0.00000 6.51160 84. RY*( 19) O 2 0.00000 4.92840 85. RY*( 20) O 2 0.00000 6.36068 86. RY*( 21) O 2 0.00000 5.04821 87. RY*( 22) O 2 0.00000 6.83927 88. RY*( 1) C 3 0.01853 1.20732 89. RY*( 2) C 3 0.00495 1.66635 90. RY*( 3) C 3 0.00254 2.47417 91. RY*( 4) C 3 0.00253 2.80146 92. RY*( 5) C 3 0.00105 1.67881 93. RY*( 6) C 3 0.00069 1.40383 94. RY*( 7) C 3 0.00064 2.72416 95. RY*( 8) C 3 0.00024 2.08319 96. RY*( 9) C 3 0.00020 0.85531 97. RY*( 10) C 3 0.00015 4.35686 98. RY*( 11) C 3 0.00009 5.14492 99. RY*( 12) C 3 0.00005 10.62744 100. RY*( 13) C 3 0.00003 2.90290 101. RY*( 14) C 3 0.00001 3.97144 102. RY*( 15) C 3 0.00002 0.73205 103. RY*( 16) C 3 0.00000 2.68081 104. RY*( 17) C 3 0.00001 2.19321 105. RY*( 18) C 3 0.00000 2.84076 106. RY*( 19) C 3 0.00000 2.75828 107. RY*( 20) C 3 0.00001 2.75214 108. RY*( 21) C 3 0.00000 5.16559 109. RY*( 22) C 3 0.00001 3.24641 110. RY*( 1) C 4 0.00659 1.35296 111. RY*( 2) C 4 0.00594 1.30491 112. RY*( 3) C 4 0.00109 1.51879 113. RY*( 4) C 4 0.00082 0.76402 114. RY*( 5) C 4 0.00079 2.14025 115. RY*( 6) C 4 0.00055 2.62928 116. RY*( 7) C 4 0.00049 2.31844 117. RY*( 8) C 4 0.00041 2.24915 118. RY*( 9) C 4 0.00021 1.83329 119. RY*( 10) C 4 0.00015 3.04854 120. RY*( 11) C 4 0.00015 2.15837 121. RY*( 12) C 4 0.00014 2.20755 122. RY*( 13) C 4 0.00008 2.92018 123. RY*( 14) C 4 0.00005 2.83461 124. RY*( 15) C 4 0.00004 2.50887 125. RY*( 16) C 4 0.00004 1.54374 126. RY*( 17) C 4 0.00003 2.91287 127. RY*( 18) C 4 0.00001 2.25451 128. RY*( 19) C 4 0.00000 2.61368 129. RY*( 20) C 4 0.00000 19.19383 130. RY*( 21) C 4 0.00001 0.57925 131. RY*( 22) C 4 0.00000 3.33323 132. RY*( 1) C 5 0.00641 1.29700 133. RY*( 2) C 5 0.00269 1.05192 134. RY*( 3) C 5 0.00095 0.53671 135. RY*( 4) C 5 0.00076 1.66515 136. RY*( 5) C 5 0.00055 2.67098 137. RY*( 6) C 5 0.00035 2.80795 138. RY*( 7) C 5 0.00028 1.84816 139. RY*( 8) C 5 0.00017 1.03204 140. RY*( 9) C 5 0.00015 2.07174 141. RY*( 10) C 5 0.00012 0.91039 142. RY*( 11) C 5 0.00011 2.10000 143. RY*( 12) C 5 0.00007 3.28742 144. RY*( 13) C 5 0.00004 1.05757 145. RY*( 14) C 5 0.00004 2.24593 146. RY*( 15) C 5 0.00002 2.67947 147. RY*( 16) C 5 0.00003 3.55078 148. RY*( 17) C 5 0.00000 2.77203 149. RY*( 18) C 5 0.00001 3.69186 150. RY*( 19) C 5 0.00001 17.76390 151. RY*( 20) C 5 0.00000 1.64647 152. RY*( 21) C 5 0.00000 2.58424 153. RY*( 22) C 5 0.00000 3.37354 154. RY*( 1) C 6 0.00628 1.30301 155. RY*( 2) C 6 0.00231 0.96388 156. RY*( 3) C 6 0.00085 2.15747 157. RY*( 4) C 6 0.00076 0.49056 158. RY*( 5) C 6 0.00049 2.28959 159. RY*( 6) C 6 0.00041 2.48605 160. RY*( 7) C 6 0.00020 2.46669 161. RY*( 8) C 6 0.00016 1.95279 162. RY*( 9) C 6 0.00011 2.25351 163. RY*( 10) C 6 0.00010 1.07590 164. RY*( 11) C 6 0.00007 1.41939 165. RY*( 12) C 6 0.00006 2.18508 166. RY*( 13) C 6 0.00002 1.62335 167. RY*( 14) C 6 0.00001 2.50137 168. RY*( 15) C 6 0.00001 19.27365 169. RY*( 16) C 6 0.00000 3.28357 170. RY*( 17) C 6 0.00000 2.79246 171. RY*( 18) C 6 0.00001 1.80740 172. RY*( 19) C 6 0.00000 0.34155 173. RY*( 20) C 6 0.00001 3.23269 174. RY*( 21) C 6 0.00001 3.02923 175. RY*( 22) C 6 0.00000 3.41943 176. RY*( 1) C 7 0.00770 1.37850 177. RY*( 2) C 7 0.00387 1.40280 178. RY*( 3) C 7 0.00125 1.37918 179. RY*( 4) C 7 0.00078 2.31313 180. RY*( 5) C 7 0.00068 0.77287 181. RY*( 6) C 7 0.00063 2.54948 182. RY*( 7) C 7 0.00047 2.50717 183. RY*( 8) C 7 0.00021 2.23320 184. RY*( 9) C 7 0.00020 1.92960 185. RY*( 10) C 7 0.00013 3.22553 186. RY*( 11) C 7 0.00009 2.93637 187. RY*( 12) C 7 0.00006 2.46429 188. RY*( 13) C 7 0.00003 3.25848 189. RY*( 14) C 7 0.00003 1.67508 190. RY*( 15) C 7 0.00004 2.96261 191. RY*( 16) C 7 0.00000 1.09308 192. RY*( 17) C 7 0.00000 2.65448 193. RY*( 18) C 7 0.00000 2.37548 194. RY*( 19) C 7 0.00000 19.32453 195. RY*( 20) C 7 0.00001 0.79227 196. RY*( 21) C 7 0.00000 0.82348 197. RY*( 22) C 7 0.00000 3.42620 198. RY*( 1) C 8 0.00631 1.31161 199. RY*( 2) C 8 0.00315 1.01579 200. RY*( 3) C 8 0.00082 0.62423 201. RY*( 4) C 8 0.00077 1.95761 202. RY*( 5) C 8 0.00042 2.60255 203. RY*( 6) C 8 0.00033 2.39559 204. RY*( 7) C 8 0.00029 1.94936 205. RY*( 8) C 8 0.00024 1.11174 206. RY*( 9) C 8 0.00014 2.40877 207. RY*( 10) C 8 0.00013 1.27179 208. RY*( 11) C 8 0.00006 3.64090 209. RY*( 12) C 8 0.00005 1.84354 210. RY*( 13) C 8 0.00002 3.03823 211. RY*( 14) C 8 0.00002 3.61409 212. RY*( 15) C 8 0.00002 1.35648 213. RY*( 16) C 8 0.00001 2.09016 214. RY*( 17) C 8 0.00000 2.81619 215. RY*( 18) C 8 0.00000 2.51859 216. RY*( 19) C 8 0.00001 2.69241 217. RY*( 20) C 8 0.00000 18.33561 218. RY*( 21) C 8 0.00000 0.60038 219. RY*( 22) C 8 0.00000 3.50878 220. RY*( 1) C 9 0.00607 1.27890 221. RY*( 2) C 9 0.00238 1.17327 222. RY*( 3) C 9 0.00099 0.54229 223. RY*( 4) C 9 0.00073 2.09444 224. RY*( 5) C 9 0.00052 2.30485 225. RY*( 6) C 9 0.00036 2.51849 226. RY*( 7) C 9 0.00026 2.00610 227. RY*( 8) C 9 0.00014 1.97258 228. RY*( 9) C 9 0.00012 2.09078 229. RY*( 10) C 9 0.00010 0.98545 230. RY*( 11) C 9 0.00009 1.81047 231. RY*( 12) C 9 0.00005 1.78197 232. RY*( 13) C 9 0.00003 2.60144 233. RY*( 14) C 9 0.00003 2.69574 234. RY*( 15) C 9 0.00001 0.42140 235. RY*( 16) C 9 0.00000 3.28554 236. RY*( 17) C 9 0.00001 2.50164 237. RY*( 18) C 9 0.00001 1.80474 238. RY*( 19) C 9 0.00001 20.13128 239. RY*( 20) C 9 0.00000 2.80993 240. RY*( 21) C 9 0.00001 2.79485 241. RY*( 22) C 9 0.00000 3.36291 242. RY*( 1) H 10 0.00077 1.67726 243. RY*( 2) H 10 0.00020 1.91956 244. RY*( 3) H 10 0.00013 1.85622 245. RY*( 4) H 10 0.00005 2.58662 246. RY*( 5) H 10 0.00004 2.46976 247. RY*( 1) H 11 0.00122 1.36123 248. RY*( 2) H 11 0.00019 1.92031 249. RY*( 3) H 11 0.00017 2.03628 250. RY*( 4) H 11 0.00005 2.59825 251. RY*( 5) H 11 0.00004 2.52705 252. RY*( 1) C 12 0.01195 1.18029 253. RY*( 2) C 12 0.00421 1.82876 254. RY*( 3) C 12 0.00214 1.19157 255. RY*( 4) C 12 0.00110 1.95601 256. RY*( 5) C 12 0.00029 1.75188 257. RY*( 6) C 12 0.00017 3.47464 258. RY*( 7) C 12 0.00013 2.82107 259. RY*( 8) C 12 0.00012 0.59737 260. RY*( 9) C 12 0.00005 0.72615 261. RY*( 10) C 12 0.00003 6.50415 262. RY*( 11) C 12 0.00000 0.83671 263. RY*( 12) C 12 0.00000 2.35717 264. RY*( 13) C 12 0.00000 4.72306 265. RY*( 14) C 12 0.00000 3.19614 266. RY*( 15) C 12 0.00000 2.68227 267. RY*( 16) C 12 0.00000 1.91374 268. RY*( 17) C 12 0.00000 1.54385 269. RY*( 18) C 12 0.00000 2.76336 270. RY*( 19) C 12 0.00000 12.76584 271. RY*( 20) C 12 0.00000 2.16728 272. RY*( 21) C 12 0.00000 4.20931 273. RY*( 22) C 12 0.00001 2.63190 274. RY*( 1) O 13 0.00422 0.92282 275. RY*( 2) O 13 0.00071 1.13325 276. RY*( 3) O 13 0.00062 0.88739 277. RY*( 4) O 13 0.00015 1.35136 278. RY*( 5) O 13 0.00010 1.96159 279. RY*( 6) O 13 0.00006 1.89024 280. RY*( 7) O 13 0.00003 1.33247 281. RY*( 8) O 13 0.00003 2.30944 282. RY*( 9) O 13 0.00000 3.95923 283. RY*( 10) O 13 0.00001 1.26890 284. RY*( 11) O 13 0.00000 1.27958 285. RY*( 12) O 13 0.00000 4.80676 286. RY*( 13) O 13 0.00000 4.28209 287. RY*( 14) O 13 0.00000 6.91861 288. RY*( 15) O 13 0.00000 1.48370 289. RY*( 16) O 13 0.00000 6.44840 290. RY*( 17) O 13 0.00000 49.53925 291. RY*( 18) O 13 0.00000 6.71956 292. RY*( 19) O 13 0.00001 1.97451 293. RY*( 20) O 13 0.00000 6.42651 294. RY*( 21) O 13 0.00000 1.77908 295. RY*( 22) O 13 0.00000 6.78930 296. RY*( 1) H 14 0.00252 0.53783 297. RY*( 2) H 14 0.00014 2.22030 298. RY*( 3) H 14 0.00010 2.23940 299. RY*( 4) H 14 0.00007 1.69056 300. RY*( 5) H 14 0.00004 2.63597 301. RY*( 1) H 15 0.00098 1.42905 302. RY*( 2) H 15 0.00020 1.90401 303. RY*( 3) H 15 0.00018 1.89942 304. RY*( 4) H 15 0.00006 2.63589 305. RY*( 5) H 15 0.00003 2.51017 306. RY*( 1) H 16 0.00082 1.30558 307. RY*( 2) H 16 0.00019 1.92210 308. RY*( 3) H 16 0.00017 2.08807 309. RY*( 4) H 16 0.00006 2.61157 310. RY*( 5) H 16 0.00004 2.51239 311. RY*( 1) O 17 0.00227 1.06512 312. RY*( 2) O 17 0.00108 0.77622 313. RY*( 3) O 17 0.00040 1.58051 314. RY*( 4) O 17 0.00019 2.08083 315. RY*( 5) O 17 0.00018 1.59242 316. RY*( 6) O 17 0.00018 1.89719 317. RY*( 7) O 17 0.00013 1.91282 318. RY*( 8) O 17 0.00004 1.54754 319. RY*( 9) O 17 0.00004 2.47210 320. RY*( 10) O 17 0.00003 1.96336 321. RY*( 11) O 17 0.00002 1.80034 322. RY*( 12) O 17 0.00000 4.97627 323. RY*( 13) O 17 0.00000 49.54123 324. RY*( 14) O 17 0.00000 6.77272 325. RY*( 15) O 17 0.00000 1.61666 326. RY*( 16) O 17 0.00000 6.28811 327. RY*( 17) O 17 0.00001 3.66583 328. RY*( 18) O 17 0.00000 6.09096 329. RY*( 19) O 17 0.00000 4.98562 330. RY*( 20) O 17 0.00000 6.02456 331. RY*( 21) O 17 0.00001 1.70810 332. RY*( 22) O 17 0.00000 6.74337 333. RY*( 1) H 18 0.00034 0.50995 334. RY*( 2) H 18 0.00018 2.10398 335. RY*( 3) H 18 0.00010 1.79895 336. RY*( 4) H 18 0.00006 2.21791 337. RY*( 5) H 18 0.00003 2.50870 338. RY*( 1) H 19 0.00096 0.61793 339. RY*( 2) H 19 0.00024 2.06615 340. RY*( 3) H 19 0.00011 1.95023 341. RY*( 4) H 19 0.00009 1.97888 342. RY*( 5) H 19 0.00003 2.66977 343. RY*( 1) H 20 0.00096 0.61793 344. RY*( 2) H 20 0.00024 2.06615 345. RY*( 3) H 20 0.00011 1.95023 346. RY*( 4) H 20 0.00009 1.97888 347. RY*( 5) H 20 0.00003 2.66977 348. BD*( 1) C 1 - O 2 0.01569 0.24049 349. BD*( 1) C 1 - H 18 0.00896 0.37741 350. BD*( 1) C 1 - H 19 0.01302 0.37234 351. BD*( 1) C 1 - H 20 0.01302 0.37234 352. BD*( 1) O 2 - C 3 0.10028 0.34312 348(g),349(v),89(g),358(v) 356(v),76(g),97(g) 353. BD*( 1) C 3 - C 4 0.06616 0.39600 354. BD*( 1) C 3 - O 17 0.01857 0.59390 355. BD*( 2) C 3 - O 17 0.25245 -0.01161 357(v),90(g),102(g),312(g) 325(g) 356. BD*( 1) C 4 - C 5 0.02129 0.54389 357. BD*( 2) C 4 - C 5 0.34695 0.00757 362(v),367(v),355(v),134(g) 113(g),222(v) 358. BD*( 1) C 4 - C 9 0.02294 0.53893 359. BD*( 1) C 5 - C 6 0.01374 0.55431 360. BD*( 1) C 5 - H 16 0.01437 0.42270 361. BD*( 1) C 6 - C 7 0.02237 0.54556 362. BD*( 2) C 6 - C 7 0.36462 0.00561 357(v),367(v),371(v),157(g) 180(g),200(v),172(g) 363. BD*( 1) C 6 - H 15 0.01579 0.40927 364. BD*( 1) C 7 - C 8 0.02501 0.54488 365. BD*( 1) C 7 - C 12 0.06073 0.42259 366. BD*( 1) C 8 - C 9 0.01419 0.56188 367. BD*( 2) C 8 - C 9 0.26128 0.01292 357(v),362(v),222(g),200(g) 368. BD*( 1) C 8 - H 11 0.01509 0.42461 369. BD*( 1) C 9 - H 10 0.01412 0.42402 370. BD*( 1) C 12 - O 13 0.00344 0.59751 371. BD*( 2) C 12 - O 13 0.09953 -0.00761 372. BD*( 1) C 12 - H 14 0.06698 0.33777 ------------------------------- Total Lewis 83.95583 ( 97.6231%) Valence non-Lewis 1.87060 ( 2.1751%) Rydberg non-Lewis 0.17357 ( 0.2018%) ------------------------------- Total unit 1 86.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C9H8O3\BESSELMAN\01-Jan-2 025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\C9H8O3 methyl 4-formylbenzoate conformer 1\\0,1\C\O,1,1.43926 5773\C,2,1.346808662,1,115.549162\C,3,1.493449031,2,112.515667,1,180., 0\C,4,1.3954237,3,117.7420302,2,180.,0\C,5,1.386763596,4,119.8406091,3 ,180.,0\C,6,1.396201092,5,120.2602041,4,0.,0\C,7,1.398294264,6,119.837 4743,5,0.,0\C,4,1.400366987,5,120.0046081,6,0.,0\H,9,1.081097988,4,119 .5423057,5,180.,0\H,8,1.08276449,9,121.1560636,4,180.,0\C,7,1.48159054 5,6,119.4687005,5,180.,0\O,12,1.208909244,7,124.706217,6,180.,0\H,12,1 .10972961,7,114.7211126,6,0.,0\H,6,1.084747473,7,119.6359623,8,180.,0\ H,5,1.081948199,6,121.3240822,7,180.,0\O,3,1.208231174,4,124.1000312,5 ,0.,0\H,1,1.086740636,2,105.4473565,3,180.,0\H,1,1.089456894,2,110.310 6018,3,-60.38183781,0\H,1,1.089456894,2,110.3106018,3,60.38183781,0\\V ersion=ES64L-G16RevC.01\State=1-A'\HF=-573.6290166\RMSD=8.176e-09\Dipo le=0.0011034,0.,-0.9024013\Quadrupole=2.8428027,0.7697722,-3.6125749,0 .,11.9348756,0.\PG=CS [SG(C9H6O3),X(H2)]\\@ The archive entry for this job was punched. THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 6 minutes 23.3 seconds. Elapsed time: 0 days 0 hours 6 minutes 25.9 seconds. File lengths (MBytes): RWF= 77 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 1 09:18:52 2025.