Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199142/Gau-1600383.inp" -scrdir="/scratch/webmo-1704971/199142/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1600384. 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 2-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; ------------------------ C8H8O3 methyl salicylate ------------------------ 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 O 9 B9 4 A8 5 D7 0 H 10 B10 9 A9 4 D8 0 H 8 B11 9 A10 4 D9 0 H 7 B12 6 A11 5 D10 0 H 6 B13 7 A12 8 D11 0 H 5 B14 6 A13 7 D12 0 O 3 B15 4 A14 5 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.4421 B2 1.37035 B3 1.47993 B4 1.40452 B5 1.3801 B6 1.39743 B7 1.38208 B8 1.41188 B9 1.35151 B10 0.97218 B11 1.0826 B12 1.0838 B13 1.08229 B14 1.08216 B15 1.20601 B16 1.08688 B17 1.08868 B18 1.08868 A1 115.84259 A2 113.28605 A3 116.30382 A4 121.55715 A5 119.12092 A6 120.61593 A7 118.7089 A8 124.37514 A9 108.61413 A10 117.9634 A11 120.04547 A12 120.55333 A13 120.99882 A14 125.37787 A15 105.48825 A16 110.11677 A17 110.11677 D1 180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 0. D9 180. D10 180. D11 180. D12 180. D13 0. D14 180. D15 -60.39332 D16 60.39332 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 1.442104 3 6 0 1.233309 0.000000 2.039441 4 6 0 1.167296 0.000000 3.517895 5 6 0 2.397373 0.000000 4.195824 6 6 0 2.462307 0.000000 5.574391 7 6 0 1.274866 0.000000 6.311143 8 6 0 0.049684 0.000000 5.671549 9 6 0 -0.024387 0.000000 4.275057 10 8 0 -1.266659 0.000000 3.742770 11 1 0 -1.189030 0.000000 2.773695 12 1 0 -0.878288 0.000000 6.229122 13 1 0 1.308385 0.000000 7.394427 14 1 0 3.421186 0.000000 6.076298 15 1 0 3.297727 0.000000 3.595462 16 8 0 2.246798 0.000000 1.385758 17 1 0 -1.047411 0.000000 -0.290242 18 1 0 0.505043 0.888795 -0.374435 19 1 0 0.505043 -0.888795 -0.374435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442104 0.000000 3 C 2.383352 1.370351 0.000000 4 C 3.706503 2.381488 1.479927 0.000000 5 C 4.832425 3.651077 2.450517 1.404520 0.000000 6 C 6.093996 4.810275 3.742500 2.430273 1.380095 7 C 6.438619 5.033172 4.271905 2.795319 2.394702 8 C 5.671767 4.229736 3.820102 2.426372 2.772978 9 C 4.275127 2.833058 2.565109 1.411880 2.423056 10 O 3.951297 2.626307 3.025090 2.444322 3.691936 11 H 3.017810 1.785196 2.531176 2.471054 3.858074 12 H 6.290735 4.866922 4.691724 3.396346 3.855419 13 H 7.509288 6.094424 5.355512 3.879098 3.378899 14 H 6.973228 5.760231 4.591625 3.409611 2.141116 15 H 4.878765 3.938521 2.585155 2.131842 1.082161 16 O 2.639777 2.247504 1.206010 2.389839 2.814097 17 H 1.086881 2.024375 3.260230 4.405319 5.656087 18 H 1.088681 2.084428 2.673410 4.047069 5.025747 19 H 1.088681 2.084428 2.673410 4.047069 5.025747 6 7 8 9 10 6 C 0.000000 7 C 1.397433 0.000000 8 C 2.414578 1.382082 0.000000 9 C 2.805694 2.415307 1.398455 0.000000 10 O 4.154519 3.613294 2.335155 1.351506 0.000000 11 H 4.601756 4.310954 3.151503 1.900127 0.972179 12 H 3.404152 2.154716 1.082599 2.132491 2.516502 13 H 2.155010 1.083802 2.133690 3.392159 4.468271 14 H 1.082294 2.159130 3.395710 3.887987 5.236530 15 H 2.148043 3.386280 3.854857 3.390914 4.566763 16 O 4.194173 5.020366 4.816151 3.675096 4.230826 17 H 6.834620 6.997946 6.061895 4.678518 4.038967 18 H 6.325296 6.788191 6.127906 4.763195 4.569492 19 H 6.325296 6.788191 6.127906 4.763195 4.569492 11 12 13 14 15 11 H 0.000000 12 H 3.469372 0.000000 13 H 5.252451 2.477796 0.000000 14 H 5.671092 4.302189 2.490260 0.000000 15 H 4.561391 4.937132 4.288312 2.483906 0.000000 16 O 3.705574 5.764056 6.081507 4.835324 2.446885 17 H 3.067207 6.521557 8.037655 7.778251 5.829144 18 H 3.683824 6.805184 7.860695 7.134830 4.934483 19 H 3.683824 6.805184 7.860695 7.134830 4.934483 16 17 18 19 16 O 0.000000 17 H 3.696050 0.000000 18 H 2.630959 1.790854 0.000000 19 H 2.630959 1.790854 1.777590 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 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 -2.609931 -2.235800 0.000000 2 8 0 -1.323666 -1.583736 0.000000 3 6 0 -1.348535 -0.213611 0.000000 4 6 0 0.000000 0.396010 0.000000 5 6 0 0.048476 1.799693 0.000000 6 6 0 1.248709 2.480945 0.000000 7 6 0 2.442760 1.754955 0.000000 8 6 0 2.426263 0.372971 0.000000 9 6 0 1.214174 -0.324536 0.000000 10 8 0 1.301115 -1.673243 0.000000 11 1 0 0.401661 -2.042181 0.000000 12 1 0 3.343176 -0.202608 0.000000 13 1 0 3.393824 2.274670 0.000000 14 1 0 1.262810 3.563147 0.000000 15 1 0 -0.894114 2.331291 0.000000 16 8 0 -2.389839 0.394786 0.000000 17 1 0 -2.395209 -3.301260 0.000000 18 1 0 -3.172264 -1.954639 0.888795 19 1 0 -3.172264 -1.954639 -0.888795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2706963 0.8289657 0.6096019 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 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 **** 11 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 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 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 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 **** There are 267 symmetry adapted cartesian basis functions of A' symmetry. There are 100 symmetry adapted cartesian basis functions of A" symmetry. There are 245 symmetry adapted basis functions of A' symmetry. There are 100 symmetry adapted basis functions of A" symmetry. 345 basis functions, 526 primitive gaussians, 367 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 594.3887871530 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 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= 345 RedAO= T EigKep= 1.77D-06 NBF= 245 100 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 245 100 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") 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') 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) = -535.524121521 A.U. after 14 cycles NFock= 14 Conv=0.88D-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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19249 -19.15832 -19.12242 -10.31679 -10.25627 Alpha occ. eigenvalues -- -10.24070 -10.19841 -10.19103 -10.18828 -10.17989 Alpha occ. eigenvalues -- -10.17794 -1.12610 -1.07484 -1.03646 -0.87078 Alpha occ. eigenvalues -- -0.78943 -0.75811 -0.73960 -0.65353 -0.62056 Alpha occ. eigenvalues -- -0.60038 -0.56337 -0.53222 -0.50650 -0.50338 Alpha occ. eigenvalues -- -0.48288 -0.46832 -0.44774 -0.43876 -0.43525 Alpha occ. eigenvalues -- -0.41338 -0.40836 -0.38805 -0.37817 -0.35341 Alpha occ. eigenvalues -- -0.35105 -0.32905 -0.30034 -0.27270 -0.24147 Alpha virt. eigenvalues -- -0.06140 -0.01360 -0.00229 0.00737 0.01784 Alpha virt. eigenvalues -- 0.02730 0.03449 0.03929 0.04000 0.04921 Alpha virt. eigenvalues -- 0.05570 0.06015 0.06528 0.07751 0.08765 Alpha virt. eigenvalues -- 0.09737 0.09787 0.10588 0.11603 0.12564 Alpha virt. eigenvalues -- 0.13357 0.14037 0.14263 0.14485 0.14651 Alpha virt. eigenvalues -- 0.15243 0.15714 0.16117 0.16862 0.17846 Alpha virt. eigenvalues -- 0.18099 0.18687 0.19606 0.19635 0.20270 Alpha virt. eigenvalues -- 0.20622 0.21105 0.22068 0.22835 0.23430 Alpha virt. eigenvalues -- 0.23891 0.24071 0.24720 0.25348 0.26027 Alpha virt. eigenvalues -- 0.26562 0.27139 0.28671 0.28829 0.29231 Alpha virt. eigenvalues -- 0.30026 0.30190 0.31015 0.31524 0.32573 Alpha virt. eigenvalues -- 0.33548 0.35043 0.35434 0.36232 0.38061 Alpha virt. eigenvalues -- 0.38506 0.38853 0.41494 0.44544 0.46019 Alpha virt. eigenvalues -- 0.47550 0.49291 0.50038 0.50536 0.51106 Alpha virt. eigenvalues -- 0.51854 0.52328 0.52698 0.53733 0.53905 Alpha virt. eigenvalues -- 0.55194 0.56516 0.58045 0.58311 0.59293 Alpha virt. eigenvalues -- 0.60403 0.60734 0.60795 0.62275 0.63080 Alpha virt. eigenvalues -- 0.63934 0.64429 0.66132 0.66443 0.67515 Alpha virt. eigenvalues -- 0.70016 0.70546 0.71100 0.71655 0.72353 Alpha virt. eigenvalues -- 0.75006 0.75284 0.77956 0.77997 0.79218 Alpha virt. eigenvalues -- 0.80044 0.80336 0.81958 0.82830 0.83229 Alpha virt. eigenvalues -- 0.84678 0.85748 0.86118 0.89100 0.91184 Alpha virt. eigenvalues -- 0.92146 0.93263 0.97921 0.98940 1.01065 Alpha virt. eigenvalues -- 1.01366 1.02833 1.05534 1.06075 1.07697 Alpha virt. eigenvalues -- 1.09694 1.11361 1.11798 1.11832 1.13166 Alpha virt. eigenvalues -- 1.14623 1.16286 1.18229 1.18318 1.18724 Alpha virt. eigenvalues -- 1.22331 1.23530 1.24018 1.24861 1.25561 Alpha virt. eigenvalues -- 1.28817 1.32122 1.33157 1.33588 1.35035 Alpha virt. eigenvalues -- 1.35127 1.35945 1.37119 1.40272 1.41536 Alpha virt. eigenvalues -- 1.42589 1.46997 1.47687 1.50900 1.51820 Alpha virt. eigenvalues -- 1.56198 1.56715 1.56721 1.60809 1.62183 Alpha virt. eigenvalues -- 1.64346 1.65232 1.66428 1.67865 1.71191 Alpha virt. eigenvalues -- 1.72257 1.76002 1.79589 1.84711 1.85084 Alpha virt. eigenvalues -- 1.89011 1.90024 1.90407 1.92871 1.96669 Alpha virt. eigenvalues -- 1.97945 2.02986 2.07591 2.09341 2.09653 Alpha virt. eigenvalues -- 2.14365 2.17575 2.19188 2.20174 2.21322 Alpha virt. eigenvalues -- 2.24305 2.26348 2.29701 2.32239 2.35578 Alpha virt. eigenvalues -- 2.37325 2.39852 2.46171 2.49561 2.58460 Alpha virt. eigenvalues -- 2.61203 2.62866 2.63391 2.65389 2.66311 Alpha virt. eigenvalues -- 2.67584 2.70316 2.71998 2.73716 2.75793 Alpha virt. eigenvalues -- 2.77430 2.77992 2.80151 2.80824 2.83350 Alpha virt. eigenvalues -- 2.84588 2.88876 2.91346 2.94122 3.00355 Alpha virt. eigenvalues -- 3.04999 3.07492 3.07645 3.10287 3.11427 Alpha virt. eigenvalues -- 3.11439 3.14294 3.15734 3.20567 3.23552 Alpha virt. eigenvalues -- 3.23831 3.25125 3.27325 3.29098 3.29999 Alpha virt. eigenvalues -- 3.33490 3.35117 3.37568 3.39785 3.40953 Alpha virt. eigenvalues -- 3.42384 3.43417 3.45064 3.47931 3.49179 Alpha virt. eigenvalues -- 3.49612 3.56327 3.56933 3.58826 3.59137 Alpha virt. eigenvalues -- 3.59820 3.60642 3.62955 3.66193 3.68205 Alpha virt. eigenvalues -- 3.70522 3.72591 3.76565 3.77035 3.77738 Alpha virt. eigenvalues -- 3.82037 3.86556 3.87791 3.89436 3.94785 Alpha virt. eigenvalues -- 3.95260 3.96575 3.99551 4.05979 4.10406 Alpha virt. eigenvalues -- 4.14871 4.16700 4.21432 4.23326 4.43469 Alpha virt. eigenvalues -- 4.57011 4.63391 4.78335 4.85316 4.96750 Alpha virt. eigenvalues -- 5.01918 5.05786 5.26788 5.31819 5.46564 Alpha virt. eigenvalues -- 5.60849 5.77870 6.01106 6.11976 6.75900 Alpha virt. eigenvalues -- 6.83904 6.90522 6.91732 6.95514 6.98741 Alpha virt. eigenvalues -- 7.04868 7.05906 7.10336 7.22891 7.26865 Alpha virt. eigenvalues -- 7.31113 7.37854 7.46752 7.53579 23.69162 Alpha virt. eigenvalues -- 23.95897 23.98672 24.01475 24.08237 24.13605 Alpha virt. eigenvalues -- 24.16766 24.21213 49.98237 50.02203 50.09082 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.19249 -19.15832 -19.12242 -10.31679 -10.25627 1 1 C 1S 0.00002 -0.00000 0.00001 -0.00004 0.00001 2 2S -0.00009 0.00002 -0.00002 -0.00000 0.00000 3 2PX -0.00006 0.00000 -0.00005 -0.00009 -0.00003 4 2PY -0.00011 0.00003 -0.00002 0.00004 -0.00007 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00028 -0.00026 -0.00005 -0.00057 -0.00007 7 3PX 0.00096 -0.00005 0.00028 0.00023 0.00018 8 3PY 0.00095 -0.00027 0.00034 -0.00048 0.00040 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.01074 -0.00004 0.00671 0.00297 0.00230 11 4PX 0.00385 0.00015 0.00224 0.00155 0.00060 12 4PY 0.00309 0.00011 0.00174 0.00030 0.00160 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.00556 -0.00184 -0.00268 0.01481 -0.00056 15 5PX -0.00102 -0.00056 -0.00015 0.00293 -0.00020 16 5PY -0.00147 -0.00024 -0.00065 0.00384 0.00006 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 -0.00007 0.00002 0.00002 0.00007 -0.00001 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00005 0.00002 -0.00002 0.00004 -0.00001 22 6D-2 0.00002 0.00001 -0.00001 -0.00006 -0.00003 23 7D 0 -0.00009 -0.00033 0.00020 -0.00084 0.00019 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00051 -0.00029 0.00060 -0.00043 0.00015 27 7D-2 0.00111 -0.00006 0.00033 0.00014 0.00050 28 2 O 1S 0.55133 -0.00003 0.00006 -0.00003 0.00000 29 2S 0.46960 -0.00004 0.00006 -0.00011 -0.00000 30 2PX -0.00096 -0.00004 0.00003 0.00000 -0.00001 31 2PY 0.00053 0.00001 0.00010 0.00021 0.00006 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.01544 0.00016 -0.00001 0.00115 0.00016 34 3PX 0.00020 0.00020 -0.00024 -0.00004 0.00002 35 3PY 0.00023 0.00001 -0.00049 0.00002 -0.00040 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.02177 -0.00027 -0.00093 -0.00214 -0.00519 38 4PX 0.00322 -0.00138 0.00398 0.00075 0.00165 39 4PY -0.00433 -0.00012 0.00105 -0.00116 -0.00215 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S -0.00716 -0.00185 0.00092 0.00909 -0.00001 42 5PX 0.00714 -0.00175 0.00840 0.00268 0.00127 43 5PY -0.00019 -0.00005 0.00271 0.00688 0.00068 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 -0.00029 -0.00002 -0.00004 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-0.00000 0.00000 0.00000 331 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 332 4PY 0.00000 0.00000 -0.00000 0.00000 0.00000 333 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 334 18 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 335 2S -0.00000 0.00000 0.00000 0.00000 0.00000 336 3S -0.00000 -0.00000 0.00000 -0.00001 0.00002 337 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 338 4PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 339 4PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 340 19 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 341 2S -0.00000 0.00000 0.00000 0.00000 0.00000 342 3S -0.00000 -0.00000 0.00000 -0.00001 0.00002 343 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 344 4PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 345 4PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 326 327 328 329 330 326 7D+2 0.00135 327 7D-2 -0.00000 0.00086 328 17 H 1S 0.00000 -0.00000 0.08386 329 2S 0.00000 -0.00000 0.08297 0.16585 330 3S 0.00001 -0.00000 0.01324 0.04106 0.02209 331 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 332 4PY 0.00000 -0.00000 0.00000 0.00000 0.00000 333 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 334 18 H 1S -0.00000 0.00000 -0.00001 -0.00067 -0.00212 335 2S -0.00000 0.00001 -0.00065 -0.00488 -0.00795 336 3S -0.00000 0.00000 -0.00159 -0.00596 -0.00392 337 4PX -0.00000 0.00000 0.00000 0.00000 -0.00004 338 4PY 0.00000 -0.00000 0.00004 0.00044 0.00011 339 4PZ -0.00000 0.00000 -0.00001 -0.00015 -0.00017 340 19 H 1S -0.00000 0.00000 -0.00001 -0.00067 -0.00212 341 2S -0.00000 0.00001 -0.00065 -0.00488 -0.00795 342 3S -0.00000 0.00000 -0.00159 -0.00596 -0.00392 343 4PX -0.00000 0.00000 0.00000 0.00000 -0.00004 344 4PY 0.00000 -0.00000 0.00004 0.00044 0.00011 345 4PZ -0.00000 0.00000 -0.00001 -0.00015 -0.00017 331 332 333 334 335 331 4PX 0.00016 332 4PY -0.00000 0.00155 333 4PZ 0.00000 0.00000 0.00030 334 18 H 1S 0.00001 -0.00000 0.00003 0.08352 335 2S 0.00010 -0.00008 0.00030 0.08102 0.15873 336 3S 0.00002 -0.00017 0.00012 0.01271 0.03792 337 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 338 4PY 0.00001 0.00003 0.00001 0.00000 0.00000 339 4PZ 0.00001 -0.00000 0.00000 0.00000 0.00000 340 19 H 1S 0.00001 -0.00000 0.00003 -0.00001 -0.00065 341 2S 0.00010 -0.00008 0.00030 -0.00065 -0.00452 342 3S 0.00002 -0.00017 0.00012 -0.00205 -0.00795 343 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 344 4PY 0.00001 0.00003 0.00001 -0.00000 -0.00000 345 4PZ 0.00001 -0.00000 0.00000 0.00004 0.00036 336 337 338 339 340 336 3S 0.02305 337 4PX 0.00000 0.00061 338 4PY 0.00000 -0.00000 0.00035 339 4PZ 0.00000 0.00000 0.00000 0.00108 340 19 H 1S -0.00205 0.00000 -0.00000 0.00004 0.08352 341 2S -0.00795 0.00000 -0.00000 0.00036 0.08102 342 3S -0.00598 0.00000 -0.00000 -0.00008 0.01271 343 4PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 344 4PY -0.00000 0.00000 0.00000 -0.00000 0.00000 345 4PZ -0.00008 -0.00000 -0.00000 0.00007 0.00000 341 342 343 344 345 341 2S 0.15873 342 3S 0.03792 0.02305 343 4PX 0.00000 0.00000 0.00061 344 4PY 0.00000 0.00000 -0.00000 0.00035 345 4PZ 0.00000 0.00000 0.00000 0.00000 0.00108 Gross orbital populations: 1 1 1 C 1S 1.10332 2 2S 0.88524 3 2PX 0.17929 4 2PY 0.22135 5 2PZ 0.24158 6 3S 0.76050 7 3PX 0.40881 8 3PY 0.48193 9 3PZ 0.52553 10 4S 0.39834 11 4PX 0.14478 12 4PY 0.26277 13 4PZ 0.32929 14 5S 0.05893 15 5PX 0.00468 16 5PY 0.01518 17 5PZ 0.01215 18 6D 0 0.00369 19 6D+1 0.00494 20 6D-1 0.00100 21 6D+2 0.00450 22 6D-2 0.00438 23 7D 0 0.00703 24 7D+1 0.02292 25 7D-1 0.00446 26 7D+2 0.01667 27 7D-2 0.01122 28 2 O 1S 1.08390 29 2S 0.90893 30 2PX 0.31591 31 2PY 0.29022 32 2PZ 0.37058 33 3S 0.99018 34 3PX 0.67320 35 3PY 0.63672 36 3PZ 0.75533 37 4S 0.90624 38 4PX 0.52412 39 4PY 0.42100 40 4PZ 0.61342 41 5S -0.00728 42 5PX 0.05489 43 5PY -0.00877 44 5PZ 0.01241 45 6D 0 0.00032 46 6D+1 0.00015 47 6D-1 0.00021 48 6D+2 0.00102 49 6D-2 0.00039 50 7D 0 0.00369 51 7D+1 0.00404 52 7D-1 0.00589 53 7D+2 0.01384 54 7D-2 0.00783 55 3 C 1S 1.10372 56 2S 0.88447 57 2PX 0.25666 58 2PY 0.20293 59 2PZ 0.15837 60 3S 0.79020 61 3PX 0.51550 62 3PY 0.43319 63 3PZ 0.38044 64 4S 0.11299 65 4PX -0.05268 66 4PY -0.08030 67 4PZ 0.22824 68 5S 0.07700 69 5PX 0.04839 70 5PY 0.01287 71 5PZ 0.05142 72 6D 0 0.00346 73 6D+1 0.00576 74 6D-1 0.00565 75 6D+2 0.01931 76 6D-2 0.01257 77 7D 0 0.00153 78 7D+1 0.04797 79 7D-1 0.03781 80 7D+2 0.11258 81 7D-2 0.07076 82 4 C 1S 1.10320 83 2S 0.88504 84 2PX 0.22175 85 2PY 0.23823 86 2PZ 0.19754 87 3S 0.76348 88 3PX 0.51002 89 3PY 0.53063 90 3PZ 0.48122 91 4S 0.34023 92 4PX 0.14477 93 4PY 0.21285 94 4PZ 0.34613 95 5S -0.61738 96 5PX -0.35219 97 5PY 0.15126 98 5PZ -0.05959 99 6D 0 0.00177 100 6D+1 0.00105 101 6D-1 0.00148 102 6D+2 0.00556 103 6D-2 0.00591 104 7D 0 0.00547 105 7D+1 0.01932 106 7D-1 0.02399 107 7D+2 0.01674 108 7D-2 0.03001 109 5 C 1S 1.10331 110 2S 0.88497 111 2PX 0.24741 112 2PY 0.23849 113 2PZ 0.16461 114 3S 0.78584 115 3PX 0.53053 116 3PY 0.52576 117 3PZ 0.40442 118 4S 0.37398 119 4PX 0.18148 120 4PY 0.20773 121 4PZ 0.32927 122 5S 0.21548 123 5PX 0.01832 124 5PY 0.07240 125 5PZ 0.04069 126 6D 0 0.00169 127 6D+1 0.00117 128 6D-1 0.00185 129 6D+2 0.00574 130 6D-2 0.00495 131 7D 0 0.00430 132 7D+1 0.01108 133 7D-1 0.02613 134 7D+2 0.02010 135 7D-2 0.02462 136 6 C 1S 1.10321 137 2S 0.88519 138 2PX 0.24279 139 2PY 0.23596 140 2PZ 0.17930 141 3S 0.77270 142 3PX 0.52684 143 3PY 0.50809 144 3PZ 0.43690 145 4S 0.38330 146 4PX 0.14932 147 4PY 0.21968 148 4PZ 0.35850 149 5S 0.06087 150 5PX 0.00196 151 5PY -0.00197 152 5PZ 0.01879 153 6D 0 0.00170 154 6D+1 0.00167 155 6D-1 0.00076 156 6D+2 0.00536 157 6D-2 0.00584 158 7D 0 0.00358 159 7D+1 0.02260 160 7D-1 0.00522 161 7D+2 0.02252 162 7D-2 0.01304 163 7 C 1S 1.10330 164 2S 0.88516 165 2PX 0.24039 166 2PY 0.24503 167 2PZ 0.16441 168 3S 0.78421 169 3PX 0.51924 170 3PY 0.53149 171 3PZ 0.40527 172 4S 0.36467 173 4PX 0.19126 174 4PY 0.16721 175 4PZ 0.32955 176 5S 0.05279 177 5PX 0.01285 178 5PY -0.01060 179 5PZ 0.02585 180 6D 0 0.00168 181 6D+1 0.00102 182 6D-1 0.00195 183 6D+2 0.00565 184 6D-2 0.00541 185 7D 0 0.00337 186 7D+1 0.01024 187 7D-1 0.02437 188 7D+2 0.01479 189 7D-2 0.02096 190 8 C 1S 1.10320 191 2S 0.88516 192 2PX 0.23325 193 2PY 0.24425 194 2PZ 0.18313 195 3S 0.77252 196 3PX 0.50688 197 3PY 0.52740 198 3PZ 0.44383 199 4S 0.38653 200 4PX 0.21151 201 4PY 0.19821 202 4PZ 0.35952 203 5S -0.16196 204 5PX -0.01157 205 5PY -0.07119 206 5PZ 0.01032 207 6D 0 0.00173 208 6D+1 0.00090 209 6D-1 0.00144 210 6D+2 0.00497 211 6D-2 0.00569 212 7D 0 0.00269 213 7D+1 0.01005 214 7D-1 0.01896 215 7D+2 0.00758 216 7D-2 0.02246 217 9 C 1S 1.10349 218 2S 0.88481 219 2PX 0.25548 220 2PY 0.20249 221 2PZ 0.17218 222 3S 0.78203 223 3PX 0.56023 224 3PY 0.44989 225 3PZ 0.42281 226 4S 0.32832 227 4PX 0.07090 228 4PY -0.12304 229 4PZ 0.28386 230 5S 0.34776 231 5PX 0.11139 232 5PY 0.12147 233 5PZ 0.05330 234 6D 0 0.00240 235 6D+1 0.00197 236 6D-1 0.00504 237 6D+2 0.00919 238 6D-2 0.00854 239 7D 0 0.00523 240 7D+1 0.03129 241 7D-1 0.04779 242 7D+2 0.05310 243 7D-2 0.07115 244 10 O 1S 1.08386 245 2S 0.90896 246 2PX 0.33103 247 2PY 0.28025 248 2PZ 0.37173 249 3S 0.99254 250 3PX 0.68651 251 3PY 0.61790 252 3PZ 0.75555 253 4S 0.87310 254 4PX 0.46208 255 4PY 0.41432 256 4PZ 0.62255 257 5S 0.03794 258 5PX 0.02954 259 5PY -0.01147 260 5PZ 0.03027 261 6D 0 0.00044 262 6D+1 0.00011 263 6D-1 0.00023 264 6D+2 0.00123 265 6D-2 0.00050 266 7D 0 0.00308 267 7D+1 0.00141 268 7D-1 0.00657 269 7D+2 0.01024 270 7D-2 0.00683 271 11 H 1S 0.25788 272 2S 0.33585 273 3S -0.02595 274 4PX 0.03561 275 4PY 0.01515 276 4PZ 0.01769 277 12 H 1S 0.27876 278 2S 0.51935 279 3S 0.07410 280 4PX 0.01369 281 4PY 0.00770 282 4PZ 0.00647 283 13 H 1S 0.28070 284 2S 0.52436 285 3S 0.07716 286 4PX 0.01472 287 4PY 0.00672 288 4PZ 0.00583 289 14 H 1S 0.28059 290 2S 0.52638 291 3S 0.07815 292 4PX 0.00335 293 4PY 0.01795 294 4PZ 0.00668 295 15 H 1S 0.27870 296 2S 0.50750 297 3S 0.06246 298 4PX 0.01582 299 4PY 0.00684 300 4PZ 0.00567 301 16 O 1S 1.08392 302 2S 0.90891 303 2PX 0.32575 304 2PY 0.35956 305 2PZ 0.28818 306 3S 1.00932 307 3PX 0.67465 308 3PY 0.72868 309 3PZ 0.60817 310 4S 0.93466 311 4PX 0.40107 312 4PY 0.53508 313 4PZ 0.50127 314 5S 0.07469 315 5PX -0.01341 316 5PY 0.03616 317 5PZ 0.01196 318 6D 0 0.00052 319 6D+1 0.00056 320 6D-1 0.00020 321 6D+2 0.00084 322 6D-2 0.00139 323 7D 0 0.00183 324 7D+1 0.00967 325 7D-1 0.00344 326 7D+2 0.00778 327 7D-2 0.00629 328 17 H 1S 0.28220 329 2S 0.49143 330 3S 0.06486 331 4PX 0.00298 332 4PY 0.01520 333 4PZ 0.00505 334 18 H 1S 0.28068 335 2S 0.48319 336 3S 0.05702 337 4PX 0.00679 338 4PY 0.00513 339 4PZ 0.01208 340 19 H 1S 0.28068 341 2S 0.48319 342 3S 0.05702 343 4PX 0.00679 344 4PY 0.00513 345 4PZ 0.01208 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.835207 0.226635 0.023060 -0.120306 0.055879 0.001009 2 O 0.226635 8.611570 0.066021 -0.133615 -0.064813 -0.015555 3 C 0.023060 0.066021 6.857568 -1.952306 0.243771 -0.074250 4 C -0.120306 -0.133615 -1.952306 10.306704 -0.353682 0.095433 5 C 0.055879 -0.064813 0.243771 -0.353682 8.190782 -0.300010 6 C 0.001009 -0.015555 -0.074250 0.095433 -0.300010 5.898867 7 C -0.002782 0.014678 -0.001101 -0.742892 0.148227 0.278824 8 C -0.020916 0.022819 -0.134240 0.461192 -0.339055 0.404646 9 C -0.113966 0.045045 -0.057413 -2.107101 -1.620268 -0.446131 10 O 0.004181 0.002973 0.062161 -0.165558 -0.003997 -0.017705 11 H 0.000798 0.018909 -0.000877 0.035620 0.007889 0.004570 12 H 0.000001 0.000221 0.004611 0.004454 -0.015644 0.023290 13 H 0.000009 -0.000003 0.001210 -0.000497 0.021721 -0.063995 14 H 0.000028 0.000040 0.007493 0.029247 -0.050238 0.420601 15 H 0.000873 0.001200 0.018548 -0.095931 0.464487 -0.086979 16 O -0.007650 -0.084499 0.375542 -0.080914 0.058777 0.042642 17 H 0.391804 -0.050267 -0.002420 0.025199 0.003812 0.000399 18 H 0.420316 -0.041506 0.001707 0.001715 -0.010650 -0.000969 19 H 0.420316 -0.041506 0.001707 0.001715 -0.010650 -0.000969 7 8 9 10 11 12 1 C -0.002782 -0.020916 -0.113966 0.004181 0.000798 0.000001 2 O 0.014678 0.022819 0.045045 0.002973 0.018909 0.000221 3 C -0.001101 -0.134240 -0.057413 0.062161 -0.000877 0.004611 4 C -0.742892 0.461192 -2.107101 -0.165558 0.035620 0.004454 5 C 0.148227 -0.339055 -1.620268 -0.003997 0.007889 -0.015644 6 C 0.278824 0.404646 -0.446131 -0.017705 0.004570 0.023290 7 C 5.308737 0.061302 0.766043 -0.018510 -0.006561 -0.078599 8 C 0.061302 7.286555 -2.072814 -0.333898 0.102338 0.486206 9 C 0.766043 -2.072814 11.696494 0.490080 -0.132193 -0.078927 10 O -0.018510 -0.333898 0.490080 8.236226 0.264971 -0.000408 11 H -0.006561 0.102338 -0.132193 0.264971 0.333984 0.000453 12 H -0.078599 0.486206 -0.078927 -0.000408 0.000453 0.560788 13 H 0.424164 -0.063531 0.016828 -0.000637 0.000032 -0.006101 14 H -0.079831 0.026920 -0.013631 0.000175 -0.000008 -0.000357 15 H 0.034481 -0.016692 0.017031 -0.000230 -0.000094 0.000088 16 O -0.005028 0.026777 -0.143937 -0.002786 0.006504 -0.000012 17 H -0.000087 0.001089 -0.005853 -0.000251 0.001210 -0.000000 18 H 0.000224 -0.000624 0.011894 0.000249 -0.000652 0.000000 19 H 0.000224 -0.000624 0.011894 0.000249 -0.000652 0.000000 13 14 15 16 17 18 1 C 0.000009 0.000028 0.000873 -0.007650 0.391804 0.420316 2 O -0.000003 0.000040 0.001200 -0.084499 -0.050267 -0.041506 3 C 0.001210 0.007493 0.018548 0.375542 -0.002420 0.001707 4 C -0.000497 0.029247 -0.095931 -0.080914 0.025199 0.001715 5 C 0.021721 -0.050238 0.464487 0.058777 0.003812 -0.010650 6 C -0.063995 0.420601 -0.086979 0.042642 0.000399 -0.000969 7 C 0.424164 -0.079831 0.034481 -0.005028 -0.000087 0.000224 8 C -0.063531 0.026920 -0.016692 0.026777 0.001089 -0.000624 9 C 0.016828 -0.013631 0.017031 -0.143937 -0.005853 0.011894 10 O -0.000637 0.000175 -0.000230 -0.002786 -0.000251 0.000249 11 H 0.000032 -0.000008 -0.000094 0.006504 0.001210 -0.000652 12 H -0.006101 -0.000357 0.000088 -0.000012 -0.000000 0.000000 13 H 0.585729 -0.005037 -0.000407 0.000008 0.000000 -0.000000 14 H -0.005037 0.582925 -0.005177 -0.000055 0.000000 0.000000 15 H -0.000407 -0.005177 0.537201 0.008563 -0.000002 0.000011 16 O 0.000008 -0.000055 0.008563 8.322695 0.002968 -0.009228 17 H 0.000000 0.000000 -0.000002 0.002968 0.548359 -0.027124 18 H -0.000000 0.000000 0.000011 -0.009228 -0.027124 0.530626 19 H -0.000000 0.000000 0.000011 -0.009228 -0.027124 -0.031102 19 1 C 0.420316 2 O -0.041506 3 C 0.001707 4 C 0.001715 5 C -0.010650 6 C -0.000969 7 C 0.000224 8 C -0.000624 9 C 0.011894 10 O 0.000249 11 H -0.000652 12 H 0.000000 13 H -0.000000 14 H 0.000000 15 H 0.000011 16 O -0.009228 17 H -0.027124 18 H -0.031102 19 H 0.530626 Mulliken charges: 1 1 C -0.114498 2 O -0.578346 3 C 0.559206 4 C 0.791523 5 C -0.426340 6 C -0.163717 7 C -0.101511 8 C 0.102548 9 C -0.263074 10 O -0.517285 11 H 0.363758 12 H 0.099936 13 H 0.090505 14 H 0.086907 15 H 0.123016 16 O -0.501137 17 H 0.138288 18 H 0.155111 19 H 0.155111 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.334012 2 O -0.578346 3 C 0.559206 4 C 0.791523 5 C -0.303324 6 C -0.076811 7 C -0.011006 8 C 0.202484 9 C -0.263074 10 O -0.153526 16 O -0.501137 Electronic spatial extent (au): = 1795.4007 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0061 Y= -1.1076 Z= 0.0000 Tot= 1.1076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1209 YY= -56.2127 ZZ= -66.1834 XY= 11.1146 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6153 YY= 5.2930 ZZ= -4.6777 XY= 11.1146 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1399 YYY= -15.0946 ZZZ= 0.0000 XYY= -17.8069 XXY= -15.5628 XXZ= 0.0000 XZZ= -11.4831 YZZ= -10.1118 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1248.3838 YYYY= -888.6841 ZZZZ= -77.4483 XXXY= -172.4085 XXXZ= -0.0000 YYYX= -199.1423 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -341.2639 XXZZ= -237.6241 YYZZ= -191.7502 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -90.7626 N-N= 5.943887871530D+02 E-N=-2.440664227805D+03 KE= 5.334798023673D+02 Symmetry A' KE= 5.119254506981D+02 Symmetry A" KE= 2.155435166923D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.192492 29.126725 2 O -19.158319 29.126226 3 O -19.122424 29.125535 4 O -10.316789 15.957316 5 O -10.256267 15.955885 6 O -10.240698 15.957586 7 O -10.198414 15.951373 8 O -10.191034 15.952618 9 O -10.188278 15.951799 10 O -10.179887 15.951248 11 O -10.177938 15.952138 12 O -1.126095 2.497467 13 O -1.074840 2.588168 14 O -1.036464 2.848946 15 O -0.870780 1.572063 16 O -0.789434 1.658600 17 O -0.758114 1.722075 18 O -0.739604 1.694778 19 O -0.653527 1.650342 20 O -0.620564 1.637898 21 O -0.600385 1.756026 22 O -0.563370 1.720621 23 O -0.532217 1.590062 24 O -0.506499 1.724551 25 O -0.503384 1.409012 26 O -0.482880 1.748035 27 O -0.468320 1.854992 28 O -0.447742 1.595368 29 O -0.438763 1.393427 30 O -0.435250 1.297297 31 O -0.413379 1.897421 32 O -0.408359 1.646898 33 O -0.388051 1.715428 34 O -0.378165 1.667685 35 O -0.353407 1.411316 36 O -0.351053 1.969571 37 O -0.329051 2.226353 38 O -0.300340 2.450752 39 O -0.272703 1.252351 40 O -0.241473 1.533949 41 V -0.061399 1.651673 42 V -0.013595 1.423707 43 V -0.002290 0.361195 44 V 0.007366 0.318349 45 V 0.017844 0.549709 46 V 0.027298 0.292063 47 V 0.034493 1.503880 48 V 0.039288 0.310442 49 V 0.039995 0.420260 50 V 0.049210 0.360884 51 V 0.055700 0.407931 52 V 0.060154 0.249016 53 V 0.065281 0.300994 54 V 0.077512 0.360789 55 V 0.087645 0.315048 56 V 0.097371 0.316453 57 V 0.097869 0.341346 58 V 0.105879 0.332765 59 V 0.116025 0.499029 60 V 0.125640 0.533004 61 V 0.133573 1.188190 62 V 0.140369 0.819027 63 V 0.142629 0.607764 64 V 0.144849 0.497130 65 V 0.146506 0.515055 66 V 0.152434 0.747978 67 V 0.157135 1.043621 68 V 0.161169 0.930384 69 V 0.168615 0.433225 70 V 0.178462 0.621737 71 V 0.180991 0.791239 72 V 0.186871 0.930324 73 V 0.196055 0.695887 74 V 0.196347 0.980831 75 V 0.202704 0.839334 76 V 0.206222 0.601866 77 V 0.211050 0.773402 78 V 0.220677 0.851462 79 V 0.228351 0.918340 80 V 0.234298 0.833770 81 V 0.238911 0.659172 82 V 0.240707 1.022601 83 V 0.247205 0.547383 84 V 0.253475 1.190145 85 V 0.260272 0.981442 86 V 0.265619 0.673963 87 V 0.271388 1.357112 88 V 0.286709 1.335623 89 V 0.288293 0.721430 90 V 0.292307 1.069524 91 V 0.300265 0.984325 92 V 0.301899 0.722128 93 V 0.310151 1.033438 94 V 0.315237 1.141465 95 V 0.325730 0.908542 96 V 0.335478 1.138564 97 V 0.350434 0.858103 98 V 0.354340 1.266999 99 V 0.362322 1.379077 100 V 0.380610 0.996193 101 V 0.385063 1.317679 102 V 0.388534 1.872003 103 V 0.414942 0.864459 104 V 0.445443 1.705416 105 V 0.460186 1.318441 106 V 0.475501 1.057214 107 V 0.492914 1.326221 108 V 0.500380 1.754996 109 V 0.505364 1.418825 110 V 0.511063 1.563074 111 V 0.518543 1.687677 112 V 0.523284 1.340582 113 V 0.526978 1.797995 114 V 0.537332 1.300375 115 V 0.539047 1.583795 116 V 0.551938 1.580311 117 V 0.565161 1.293988 118 V 0.580447 1.480919 119 V 0.583109 1.655836 120 V 0.592925 1.561882 121 V 0.604028 1.425667 122 V 0.607340 1.602406 123 V 0.607947 1.493852 124 V 0.622752 1.918101 125 V 0.630801 1.311784 126 V 0.639341 1.844232 127 V 0.644286 1.595079 128 V 0.661316 1.807100 129 V 0.664435 1.514682 130 V 0.675146 1.855137 131 V 0.700159 1.761313 132 V 0.705455 1.451493 133 V 0.710997 1.974535 134 V 0.716549 1.856409 135 V 0.723533 2.109565 136 V 0.750056 1.932253 137 V 0.752844 1.429732 138 V 0.779564 1.506196 139 V 0.779968 2.159809 140 V 0.792178 2.129592 141 V 0.800444 1.797200 142 V 0.803364 1.509530 143 V 0.819584 1.963037 144 V 0.828295 1.797828 145 V 0.832293 1.950309 146 V 0.846777 1.635017 147 V 0.857478 1.869180 148 V 0.861177 1.987247 149 V 0.891001 1.722142 150 V 0.911835 1.701255 151 V 0.921463 1.793819 152 V 0.932634 1.854818 153 V 0.979213 1.697449 154 V 0.989398 1.872138 155 V 1.010655 2.054066 156 V 1.013658 1.852085 157 V 1.028328 1.848579 158 V 1.055338 1.940772 159 V 1.060748 1.880633 160 V 1.076966 2.138553 161 V 1.096937 2.019358 162 V 1.113607 1.740258 163 V 1.117982 2.395355 164 V 1.118325 1.942159 165 V 1.131657 2.329535 166 V 1.146233 2.481238 167 V 1.162864 2.239201 168 V 1.182293 1.862663 169 V 1.183176 2.371249 170 V 1.187237 2.190499 171 V 1.223306 2.106868 172 V 1.235297 2.136042 173 V 1.240176 2.314811 174 V 1.248613 2.307966 175 V 1.255606 2.033029 176 V 1.288173 2.401397 177 V 1.321219 2.727955 178 V 1.331568 2.471236 179 V 1.335875 2.522945 180 V 1.350345 2.221782 181 V 1.351267 2.322288 182 V 1.359454 2.082970 183 V 1.371193 2.637442 184 V 1.402720 2.954435 185 V 1.415357 2.534863 186 V 1.425890 2.102536 187 V 1.469974 2.797455 188 V 1.476870 2.818471 189 V 1.509000 3.070543 190 V 1.518200 2.390302 191 V 1.561984 2.724424 192 V 1.567148 2.783473 193 V 1.567212 2.462818 194 V 1.608090 2.894035 195 V 1.621833 3.443691 196 V 1.643463 2.649443 197 V 1.652317 2.266048 198 V 1.664277 3.327054 199 V 1.678654 2.437029 200 V 1.711912 3.091731 201 V 1.722568 3.093976 202 V 1.760018 3.396032 203 V 1.795887 2.682982 204 V 1.847107 3.016849 205 V 1.850842 2.756242 206 V 1.890108 3.377216 207 V 1.900241 2.913223 208 V 1.904068 3.165185 209 V 1.928708 3.401032 210 V 1.966690 3.009157 211 V 1.979447 2.891610 212 V 2.029862 2.919874 213 V 2.075908 3.435803 214 V 2.093408 3.064726 215 V 2.096535 3.612519 216 V 2.143645 3.667882 217 V 2.175748 3.596510 218 V 2.191876 4.104771 219 V 2.201735 3.180388 220 V 2.213224 3.252045 221 V 2.243049 4.344355 222 V 2.263478 3.854801 223 V 2.297013 4.049020 224 V 2.322386 4.196997 225 V 2.355782 4.039837 226 V 2.373247 3.137939 227 V 2.398518 4.221355 228 V 2.461710 4.116083 229 V 2.495608 3.655865 230 V 2.584602 4.301471 231 V 2.612027 4.224692 232 V 2.628658 4.919486 233 V 2.633913 5.394755 234 V 2.653893 3.816970 235 V 2.663114 3.928948 236 V 2.675836 4.073945 237 V 2.703159 4.328528 238 V 2.719976 4.043863 239 V 2.737160 4.212904 240 V 2.757930 4.113295 241 V 2.774296 4.167263 242 V 2.779915 6.066823 243 V 2.801515 4.637357 244 V 2.808236 4.281377 245 V 2.833504 6.258271 246 V 2.845883 6.257812 247 V 2.888760 6.147185 248 V 2.913457 5.019130 249 V 2.941216 6.241061 250 V 3.003553 4.800242 251 V 3.049986 5.205545 252 V 3.074924 4.859724 253 V 3.076449 5.805747 254 V 3.102872 5.900102 255 V 3.114272 5.803532 256 V 3.114388 5.420807 257 V 3.142938 5.458340 258 V 3.157338 5.276148 259 V 3.205669 5.351771 260 V 3.235522 5.610852 261 V 3.238305 5.088398 262 V 3.251255 5.357413 263 V 3.273251 4.941785 264 V 3.290980 4.951460 265 V 3.299991 5.771855 266 V 3.334900 5.103223 267 V 3.351168 5.748248 268 V 3.375680 5.041828 269 V 3.397854 6.071235 270 V 3.409534 5.133681 271 V 3.423839 6.459919 272 V 3.434172 5.893796 273 V 3.450642 6.383022 274 V 3.479315 6.085605 275 V 3.491792 5.685590 276 V 3.496123 5.229616 277 V 3.563266 5.314861 278 V 3.569331 6.458596 279 V 3.588258 6.205608 280 V 3.591366 5.319566 281 V 3.598204 6.332007 282 V 3.606421 5.356177 283 V 3.629545 5.360644 284 V 3.661928 6.135998 285 V 3.682053 6.129033 286 V 3.705217 5.409976 287 V 3.725907 6.483976 288 V 3.765653 6.632866 289 V 3.770353 5.543527 290 V 3.777383 6.239491 291 V 3.820368 6.157574 292 V 3.865559 6.385754 293 V 3.877913 6.403517 294 V 3.894364 6.575919 295 V 3.947853 6.079763 296 V 3.952602 6.338168 297 V 3.965749 6.041154 298 V 3.995512 6.189364 299 V 4.059794 6.271019 300 V 4.104064 6.241024 301 V 4.148715 6.451366 302 V 4.166999 6.213474 303 V 4.214324 6.712036 304 V 4.233256 6.320328 305 V 4.434690 6.957824 306 V 4.570113 7.250053 307 V 4.633913 7.135839 308 V 4.783346 7.681138 309 V 4.853162 8.238132 310 V 4.967502 11.779772 311 V 5.019180 11.811859 312 V 5.057863 11.814184 313 V 5.267880 8.548664 314 V 5.318192 11.874855 315 V 5.465638 11.855011 316 V 5.608485 11.863387 317 V 5.778696 12.015490 318 V 6.011061 12.247869 319 V 6.119764 12.295045 320 V 6.758995 10.189180 321 V 6.839041 10.274953 322 V 6.905224 10.337665 323 V 6.917317 10.375948 324 V 6.955139 10.399883 325 V 6.987405 10.426942 326 V 7.048685 10.532717 327 V 7.059059 10.510483 328 V 7.103356 10.524498 329 V 7.228907 10.682144 330 V 7.268654 10.707201 331 V 7.311134 10.756119 332 V 7.378539 10.883852 333 V 7.467524 10.950628 334 V 7.535791 11.050024 335 V 23.691623 60.286824 336 V 23.958967 60.341085 337 V 23.986721 60.387746 338 V 24.014751 60.366739 339 V 24.082369 60.391475 340 V 24.136054 60.464842 341 V 24.167656 60.462475 342 V 24.212125 60.530252 343 V 49.982365 123.688925 344 V 50.022035 123.678429 345 V 50.090824 123.664543 Total kinetic energy from orbitals= 5.334798023673D+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: C8H8O3 methyl salicylate Storage needed: 358575 in NPA, 477523 in NBO ( 104855605 available) GSVD: LWork= 47591 too small for GESVD, short by 93594 words or 93594 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99925 -10.11668 2 C 1 S Val( 2S) 1.09288 -0.29647 3 C 1 S Ryd( 3S) 0.00212 0.89909 4 C 1 S Ryd( 4S) 0.00004 1.14844 5 C 1 S Ryd( 5S) 0.00000 22.92181 6 C 1 px Val( 2p) 0.81079 -0.10125 7 C 1 px Ryd( 3p) 0.00325 0.54364 8 C 1 px Ryd( 4p) 0.00020 1.55767 9 C 1 px Ryd( 5p) 0.00006 1.63771 10 C 1 py Val( 2p) 1.08343 -0.12167 11 C 1 py Ryd( 3p) 0.00269 0.72300 12 C 1 py Ryd( 4p) 0.00019 1.55388 13 C 1 py Ryd( 5p) 0.00007 1.61131 14 C 1 pz Val( 2p) 1.20418 -0.12995 15 C 1 pz Ryd( 3p) 0.00072 0.55573 16 C 1 pz Ryd( 4p) 0.00031 1.52715 17 C 1 pz Ryd( 5p) 0.00002 1.63943 18 C 1 dxy Ryd( 3d) 0.00110 2.49905 19 C 1 dxy Ryd( 4d) 0.00015 2.68220 20 C 1 dxz Ryd( 4d) 0.00128 2.54816 21 C 1 dxz Ryd( 3d) 0.00006 2.22159 22 C 1 dyz Ryd( 4d) 0.00046 2.34252 23 C 1 dyz Ryd( 3d) 0.00033 2.30203 24 C 1 dx2y2 Ryd( 3d) 0.00121 2.52352 25 C 1 dx2y2 Ryd( 4d) 0.00009 2.53195 26 C 1 dz2 Ryd( 3d) 0.00082 2.54516 27 C 1 dz2 Ryd( 4d) 0.00011 2.60804 28 O 2 S Cor( 1S) 1.99971 -18.99983 29 O 2 S Val( 2S) 1.62794 -0.92048 30 O 2 S Ryd( 3S) 0.00186 1.06394 31 O 2 S Ryd( 4S) 0.00016 1.33761 32 O 2 S Ryd( 5S) 0.00000 49.39403 33 O 2 px Val( 2p) 1.63530 -0.36793 34 O 2 px Ryd( 4p) 0.00143 1.21901 35 O 2 px Ryd( 3p) 0.00074 1.03717 36 O 2 px Ryd( 5p) 0.00003 5.08656 37 O 2 py Val( 2p) 1.49936 -0.36181 38 O 2 py Ryd( 3p) 0.00251 0.79745 39 O 2 py Ryd( 4p) 0.00078 0.84424 40 O 2 py Ryd( 5p) 0.00008 5.12211 41 O 2 pz Val( 2p) 1.82085 -0.35462 42 O 2 pz Ryd( 3p) 0.00362 0.51901 43 O 2 pz Ryd( 4p) 0.00067 0.75667 44 O 2 pz Ryd( 5p) 0.00000 4.88313 45 O 2 dxy Ryd( 3d) 0.00099 2.39299 46 O 2 dxy Ryd( 4d) 0.00004 7.20090 47 O 2 dxz Ryd( 3d) 0.00082 1.89942 48 O 2 dxz Ryd( 4d) 0.00004 6.74398 49 O 2 dyz Ryd( 3d) 0.00093 1.91731 50 O 2 dyz Ryd( 4d) 0.00003 6.77210 51 O 2 dx2y2 Ryd( 3d) 0.00133 2.59785 52 O 2 dx2y2 Ryd( 4d) 0.00006 7.32521 53 O 2 dz2 Ryd( 3d) 0.00075 2.23914 54 O 2 dz2 Ryd( 4d) 0.00001 6.91891 55 C 3 S Cor( 1S) 1.99926 -10.19727 56 C 3 S Val( 2S) 0.75679 -0.14347 57 C 3 S Ryd( 3S) 0.00343 1.14909 58 C 3 S Ryd( 4S) 0.00013 1.40511 59 C 3 S Ryd( 5S) 0.00005 20.99457 60 C 3 px Val( 2p) 0.89561 -0.04144 61 C 3 px Ryd( 4p) 0.01370 1.39500 62 C 3 px Ryd( 3p) 0.00031 0.56746 63 C 3 px Ryd( 5p) 0.00023 2.27897 64 C 3 py Val( 2p) 0.71910 -0.04067 65 C 3 py Ryd( 4p) 0.01125 1.32085 66 C 3 py Ryd( 3p) 0.00023 0.68178 67 C 3 py Ryd( 5p) 0.00028 2.53918 68 C 3 pz Val( 2p) 0.77536 -0.14170 69 C 3 pz Ryd( 4p) 0.00052 0.77034 70 C 3 pz Ryd( 3p) 0.00066 0.45491 71 C 3 pz Ryd( 5p) 0.00016 2.38669 72 C 3 dxy Ryd( 3d) 0.00128 3.36864 73 C 3 dxy Ryd( 4d) 0.00013 3.53514 74 C 3 dxz Ryd( 4d) 0.00142 2.62814 75 C 3 dxz Ryd( 3d) 0.00010 2.52167 76 C 3 dyz Ryd( 4d) 0.00172 2.54955 77 C 3 dyz Ryd( 3d) 0.00020 2.45297 78 C 3 dx2y2 Ryd( 4d) 0.00256 3.42534 79 C 3 dx2y2 Ryd( 3d) 0.00015 3.35452 80 C 3 dz2 Ryd( 3d) 0.00042 2.77095 81 C 3 dz2 Ryd( 4d) 0.00022 3.04146 82 C 4 S Cor( 1S) 1.99882 -10.05549 83 C 4 S Val( 2S) 0.90600 -0.16354 84 C 4 S Ryd( 3S) 0.00099 1.16071 85 C 4 S Ryd( 4S) 0.00011 1.23747 86 C 4 S Ryd( 5S) 0.00001 21.35334 87 C 4 px Val( 2p) 1.07952 -0.08591 88 C 4 px Ryd( 4p) 0.00495 1.73591 89 C 4 px Ryd( 3p) 0.00017 0.78060 90 C 4 px Ryd( 5p) 0.00014 3.45720 91 C 4 py Val( 2p) 1.11174 -0.09278 92 C 4 py Ryd( 4p) 0.00557 1.35412 93 C 4 py Ryd( 3p) 0.00022 0.65285 94 C 4 py Ryd( 5p) 0.00018 3.49624 95 C 4 pz Val( 2p) 1.13118 -0.13125 96 C 4 pz Ryd( 4p) 0.00108 0.59612 97 C 4 pz Ryd( 3p) 0.00029 0.38975 98 C 4 pz Ryd( 5p) 0.00002 2.79839 99 C 4 dxy Ryd( 3d) 0.00128 2.25551 100 C 4 dxy Ryd( 4d) 0.00068 3.72018 101 C 4 dxz Ryd( 3d) 0.00040 1.05542 102 C 4 dxz Ryd( 4d) 0.00016 3.36700 103 C 4 dyz Ryd( 3d) 0.00050 1.08098 104 C 4 dyz Ryd( 4d) 0.00025 3.35395 105 C 4 dx2y2 Ryd( 3d) 0.00081 2.16290 106 C 4 dx2y2 Ryd( 4d) 0.00063 3.77655 107 C 4 dz2 Ryd( 3d) 0.00152 1.90809 108 C 4 dz2 Ryd( 4d) 0.00005 3.54627 109 C 5 S Cor( 1S) 1.99910 -10.03873 110 C 5 S Val( 2S) 0.94305 -0.16780 111 C 5 S Ryd( 3S) 0.00167 1.13367 112 C 5 S Ryd( 4S) 0.00008 1.68406 113 C 5 S Ryd( 5S) 0.00002 20.72790 114 C 5 px Val( 2p) 1.16361 -0.06217 115 C 5 px Ryd( 4p) 0.00583 1.26406 116 C 5 px Ryd( 3p) 0.00033 0.46299 117 C 5 px Ryd( 5p) 0.00010 3.57964 118 C 5 py Val( 2p) 1.06860 -0.05338 119 C 5 py Ryd( 4p) 0.00435 0.92626 120 C 5 py Ryd( 3p) 0.00047 0.53027 121 C 5 py Ryd( 5p) 0.00015 3.49503 122 C 5 pz Val( 2p) 0.93881 -0.11480 123 C 5 pz Ryd( 4p) 0.00075 0.52834 124 C 5 pz Ryd( 3p) 0.00044 0.31266 125 C 5 pz Ryd( 5p) 0.00002 2.79186 126 C 5 dxy Ryd( 3d) 0.00070 2.21510 127 C 5 dxy Ryd( 4d) 0.00062 3.67653 128 C 5 dxz Ryd( 3d) 0.00038 1.32847 129 C 5 dxz Ryd( 4d) 0.00013 2.99488 130 C 5 dyz Ryd( 3d) 0.00033 1.39546 131 C 5 dyz Ryd( 4d) 0.00013 3.07477 132 C 5 dx2y2 Ryd( 3d) 0.00084 2.11981 133 C 5 dx2y2 Ryd( 4d) 0.00053 3.61830 134 C 5 dz2 Ryd( 3d) 0.00144 1.87076 135 C 5 dz2 Ryd( 4d) 0.00007 3.36773 136 C 6 S Cor( 1S) 1.99914 -10.03089 137 C 6 S Val( 2S) 0.94591 -0.16711 138 C 6 S Ryd( 3S) 0.00123 1.28724 139 C 6 S Ryd( 4S) 0.00010 1.31897 140 C 6 S Ryd( 5S) 0.00001 20.86792 141 C 6 px Val( 2p) 1.06099 -0.05641 142 C 6 px Ryd( 4p) 0.00474 0.80515 143 C 6 px Ryd( 3p) 0.00045 0.58952 144 C 6 px Ryd( 5p) 0.00021 3.35642 145 C 6 py Val( 2p) 1.17561 -0.06174 146 C 6 py Ryd( 4p) 0.00648 1.14038 147 C 6 py Ryd( 3p) 0.00026 0.40663 148 C 6 py Ryd( 5p) 0.00005 3.40304 149 C 6 pz Val( 2p) 1.03897 -0.11542 150 C 6 pz Ryd( 4p) 0.00144 0.50333 151 C 6 pz Ryd( 3p) 0.00031 0.31734 152 C 6 pz Ryd( 5p) 0.00003 2.75517 153 C 6 dxy Ryd( 3d) 0.00083 2.13048 154 C 6 dxy Ryd( 4d) 0.00038 3.51522 155 C 6 dxz Ryd( 3d) 0.00015 1.47802 156 C 6 dxz Ryd( 4d) 0.00013 3.00739 157 C 6 dyz Ryd( 3d) 0.00037 1.37093 158 C 6 dyz Ryd( 4d) 0.00005 2.91040 159 C 6 dx2y2 Ryd( 3d) 0.00065 2.25074 160 C 6 dx2y2 Ryd( 4d) 0.00084 3.56575 161 C 6 dz2 Ryd( 3d) 0.00139 1.86939 162 C 6 dz2 Ryd( 4d) 0.00008 3.24103 163 C 7 S Cor( 1S) 1.99916 -10.04363 164 C 7 S Val( 2S) 0.95225 -0.17728 165 C 7 S Ryd( 3S) 0.00117 1.30260 166 C 7 S Ryd( 4S) 0.00009 2.78565 167 C 7 S Ryd( 5S) 0.00001 19.49210 168 C 7 px Val( 2p) 1.14633 -0.06171 169 C 7 px Ryd( 4p) 0.00633 1.01710 170 C 7 px Ryd( 3p) 0.00027 0.42806 171 C 7 px Ryd( 5p) 0.00008 3.47583 172 C 7 py Val( 2p) 1.08365 -0.05762 173 C 7 py Ryd( 4p) 0.00487 0.89043 174 C 7 py Ryd( 3p) 0.00041 0.47521 175 C 7 py Ryd( 5p) 0.00016 3.45920 176 C 7 pz Val( 2p) 0.95396 -0.11811 177 C 7 pz Ryd( 4p) 0.00074 0.51234 178 C 7 pz Ryd( 3p) 0.00029 0.31944 179 C 7 pz Ryd( 5p) 0.00002 2.73865 180 C 7 dxy Ryd( 3d) 0.00081 2.13460 181 C 7 dxy Ryd( 4d) 0.00071 3.56561 182 C 7 dxz Ryd( 3d) 0.00030 1.33418 183 C 7 dxz Ryd( 4d) 0.00008 2.97504 184 C 7 dyz Ryd( 3d) 0.00033 1.40040 185 C 7 dyz Ryd( 4d) 0.00013 3.03572 186 C 7 dx2y2 Ryd( 3d) 0.00079 2.14142 187 C 7 dx2y2 Ryd( 4d) 0.00054 3.55783 188 C 7 dz2 Ryd( 3d) 0.00137 1.82742 189 C 7 dz2 Ryd( 4d) 0.00007 3.28420 190 C 8 S Cor( 1S) 1.99905 -10.03275 191 C 8 S Val( 2S) 0.94953 -0.17312 192 C 8 S Ryd( 3S) 0.00169 1.11854 193 C 8 S Ryd( 4S) 0.00007 1.35395 194 C 8 S Ryd( 5S) 0.00001 21.16508 195 C 8 px Val( 2p) 1.13577 -0.07021 196 C 8 px Ryd( 4p) 0.00505 1.11287 197 C 8 px Ryd( 3p) 0.00029 0.53398 198 C 8 px Ryd( 5p) 0.00011 3.30632 199 C 8 py Val( 2p) 1.10491 -0.06390 200 C 8 py Ryd( 4p) 0.00606 1.05821 201 C 8 py Ryd( 3p) 0.00045 0.55591 202 C 8 py Ryd( 5p) 0.00015 3.37224 203 C 8 pz Val( 2p) 1.04592 -0.11978 204 C 8 pz Ryd( 4p) 0.00147 0.52231 205 C 8 pz Ryd( 3p) 0.00038 0.34696 206 C 8 pz Ryd( 5p) 0.00003 2.72968 207 C 8 dxy Ryd( 3d) 0.00086 2.08956 208 C 8 dxy Ryd( 4d) 0.00081 3.66014 209 C 8 dxz Ryd( 3d) 0.00056 1.24059 210 C 8 dxz Ryd( 4d) 0.00005 3.10332 211 C 8 dyz Ryd( 3d) 0.00023 1.28656 212 C 8 dyz Ryd( 4d) 0.00015 3.13390 213 C 8 dx2y2 Ryd( 3d) 0.00080 2.07203 214 C 8 dx2y2 Ryd( 4d) 0.00031 3.65065 215 C 8 dz2 Ryd( 3d) 0.00157 1.81801 216 C 8 dz2 Ryd( 4d) 0.00004 3.41346 217 C 9 S Cor( 1S) 1.99877 -10.12213 218 C 9 S Val( 2S) 0.82242 -0.14434 219 C 9 S Ryd( 3S) 0.00100 1.88350 220 C 9 S Ryd( 4S) 0.00013 1.94452 221 C 9 S Ryd( 5S) 0.00002 18.81188 222 C 9 px Val( 2p) 1.08351 -0.07090 223 C 9 px Ryd( 4p) 0.00411 1.45732 224 C 9 px Ryd( 3p) 0.00055 0.66885 225 C 9 px Ryd( 5p) 0.00023 2.81367 226 C 9 py Val( 2p) 0.77353 -0.04895 227 C 9 py Ryd( 4p) 0.00904 1.15945 228 C 9 py Ryd( 3p) 0.00053 0.61307 229 C 9 py Ryd( 5p) 0.00013 3.26260 230 C 9 pz Val( 2p) 0.92835 -0.12856 231 C 9 pz Ryd( 4p) 0.00058 0.63674 232 C 9 pz Ryd( 3p) 0.00053 0.34864 233 C 9 pz Ryd( 5p) 0.00008 2.68804 234 C 9 dxy Ryd( 3d) 0.00086 2.67291 235 C 9 dxy Ryd( 4d) 0.00063 3.54695 236 C 9 dxz Ryd( 3d) 0.00040 1.93211 237 C 9 dxz Ryd( 4d) 0.00009 2.60615 238 C 9 dyz Ryd( 3d) 0.00132 1.99641 239 C 9 dyz Ryd( 4d) 0.00014 2.54707 240 C 9 dx2y2 Ryd( 3d) 0.00084 2.57033 241 C 9 dx2y2 Ryd( 4d) 0.00095 3.60044 242 C 9 dz2 Ryd( 3d) 0.00104 2.44595 243 C 9 dz2 Ryd( 4d) 0.00049 3.00679 244 O 10 S Cor( 1S) 1.99974 -18.93565 245 O 10 S Val( 2S) 1.64490 -0.91549 246 O 10 S Ryd( 4S) 0.00121 1.73778 247 O 10 S Ryd( 3S) 0.00014 1.22696 248 O 10 S Ryd( 5S) 0.00000 49.62894 249 O 10 px Val( 2p) 1.69286 -0.32576 250 O 10 px Ryd( 3p) 0.00228 0.89561 251 O 10 px Ryd( 4p) 0.00023 1.38079 252 O 10 px Ryd( 5p) 0.00004 5.28660 253 O 10 py Val( 2p) 1.48047 -0.32713 254 O 10 py Ryd( 3p) 0.00193 0.66004 255 O 10 py Ryd( 4p) 0.00014 1.18630 256 O 10 py Ryd( 5p) 0.00004 5.09315 257 O 10 pz Val( 2p) 1.83984 -0.32505 258 O 10 pz Ryd( 3p) 0.00266 0.47000 259 O 10 pz Ryd( 4p) 0.00014 1.05656 260 O 10 pz Ryd( 5p) 0.00001 4.88247 261 O 10 dxy Ryd( 3d) 0.00303 1.95922 262 O 10 dxy Ryd( 4d) 0.00007 7.05176 263 O 10 dxz Ryd( 3d) 0.00232 1.47077 264 O 10 dxz Ryd( 4d) 0.00001 6.74002 265 O 10 dyz Ryd( 3d) 0.00154 1.73873 266 O 10 dyz Ryd( 4d) 0.00003 6.90706 267 O 10 dx2y2 Ryd( 3d) 0.00615 2.07802 268 O 10 dx2y2 Ryd( 4d) 0.00002 7.07028 269 O 10 dz2 Ryd( 3d) 0.00312 1.84428 270 O 10 dz2 Ryd( 4d) 0.00001 6.91926 271 H 11 S Val( 1S) 0.49498 0.11674 272 H 11 S Ryd( 3S) 0.00157 1.84500 273 H 11 S Ryd( 2S) 0.00010 1.45127 274 H 11 px Ryd( 2p) 0.00041 2.88190 275 H 11 py Ryd( 2p) 0.00026 2.51452 276 H 11 pz Ryd( 2p) 0.00060 1.96530 277 H 12 S Val( 1S) 0.77754 0.04346 278 H 12 S Ryd( 2S) 0.00086 1.24071 279 H 12 S Ryd( 3S) 0.00015 1.77845 280 H 12 px Ryd( 2p) 0.00029 2.81491 281 H 12 py Ryd( 2p) 0.00017 2.69643 282 H 12 pz Ryd( 2p) 0.00022 1.94796 283 H 13 S Val( 1S) 0.79151 0.03988 284 H 13 S Ryd( 2S) 0.00048 1.04298 285 H 13 S Ryd( 3S) 0.00015 2.00982 286 H 13 px Ryd( 2p) 0.00034 2.81406 287 H 13 py Ryd( 2p) 0.00012 2.63214 288 H 13 pz Ryd( 2p) 0.00019 1.90849 289 H 14 S Val( 1S) 0.78862 0.04572 290 H 14 S Ryd( 2S) 0.00049 1.07198 291 H 14 S Ryd( 3S) 0.00015 1.99323 292 H 14 px Ryd( 2p) 0.00005 2.55775 293 H 14 py Ryd( 2p) 0.00040 2.90320 294 H 14 pz Ryd( 2p) 0.00022 1.92086 295 H 15 S Val( 1S) 0.76866 0.05832 296 H 15 S Ryd( 2S) 0.00080 1.25210 297 H 15 S Ryd( 3S) 0.00017 1.74817 298 H 15 px Ryd( 2p) 0.00034 2.86164 299 H 15 py Ryd( 2p) 0.00015 2.70005 300 H 15 pz Ryd( 2p) 0.00019 1.93168 301 O 16 S Cor( 1S) 1.99974 -18.85238 302 O 16 S Val( 2S) 1.69769 -0.90269 303 O 16 S Ryd( 4S) 0.00053 1.80575 304 O 16 S Ryd( 3S) 0.00018 1.48713 305 O 16 S Ryd( 5S) 0.00000 49.56914 306 O 16 px Val( 2p) 1.63973 -0.30538 307 O 16 px Ryd( 3p) 0.00121 0.77797 308 O 16 px Ryd( 4p) 0.00013 1.22771 309 O 16 px Ryd( 5p) 0.00008 5.46925 310 O 16 py Val( 2p) 1.76921 -0.28549 311 O 16 py Ryd( 3p) 0.00170 0.80429 312 O 16 py Ryd( 4p) 0.00016 1.08456 313 O 16 py Ryd( 5p) 0.00004 5.22518 314 O 16 pz Val( 2p) 1.46866 -0.26490 315 O 16 pz Ryd( 3p) 0.00108 0.59204 316 O 16 pz Ryd( 4p) 0.00008 0.91392 317 O 16 pz Ryd( 5p) 0.00001 4.94131 318 O 16 dxy Ryd( 3d) 0.00703 1.94275 319 O 16 dxy Ryd( 4d) 0.00005 6.98566 320 O 16 dxz Ryd( 3d) 0.00439 1.55528 321 O 16 dxz Ryd( 4d) 0.00004 6.83755 322 O 16 dyz Ryd( 3d) 0.00180 1.51519 323 O 16 dyz Ryd( 4d) 0.00002 6.77281 324 O 16 dx2y2 Ryd( 3d) 0.00650 1.90972 325 O 16 dx2y2 Ryd( 4d) 0.00008 7.00905 326 O 16 dz2 Ryd( 3d) 0.00238 1.73213 327 O 16 dz2 Ryd( 4d) 0.00001 6.87741 328 H 17 S Val( 1S) 0.81283 -0.00457 329 H 17 S Ryd( 2S) 0.00031 0.57361 330 H 17 S Ryd( 3S) 0.00015 2.12266 331 H 17 px Ryd( 2p) 0.00009 1.84051 332 H 17 py Ryd( 2p) 0.00052 2.75032 333 H 17 pz Ryd( 2p) 0.00010 1.77989 334 H 18 S Val( 1S) 0.80673 0.00231 335 H 18 S Ryd( 2S) 0.00092 0.62621 336 H 18 S Ryd( 3S) 0.00018 2.12720 337 H 18 px Ryd( 2p) 0.00016 2.11458 338 H 18 py Ryd( 2p) 0.00020 1.89440 339 H 18 pz Ryd( 2p) 0.00037 2.45055 340 H 19 S Val( 1S) 0.80673 0.00231 341 H 19 S Ryd( 2S) 0.00092 0.62621 342 H 19 S Ryd( 3S) 0.00018 2.12720 343 H 19 px Ryd( 2p) 0.00016 2.11458 344 H 19 py Ryd( 2p) 0.00020 1.89440 345 H 19 pz Ryd( 2p) 0.00037 2.45055 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 4 1 low occupancy (<1.9990e) core orbital found on C 9 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 O 10 Population inversion found on atom H 11 Population inversion found on atom O 16 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.20581 1.99925 4.19128 0.01528 6.20581 O 2 -0.60004 1.99971 6.58346 0.01687 8.60004 C 3 0.81473 1.99926 3.14687 0.03914 5.18527 C 4 -0.24728 1.99882 4.22844 0.02002 6.24728 C 5 -0.13256 1.99910 4.11408 0.01938 6.13256 C 6 -0.24080 1.99914 4.22148 0.02018 6.24080 C 7 -0.15492 1.99916 4.13618 0.01957 6.15492 C 8 -0.25629 1.99905 4.23612 0.02112 6.25629 C 9 0.36971 1.99877 3.60781 0.02370 5.63029 O 10 -0.68292 1.99974 6.65807 0.02512 8.68292 H 11 0.50209 0.00000 0.49498 0.00294 0.49791 H 12 0.22078 0.00000 0.77754 0.00168 0.77922 H 13 0.20720 0.00000 0.79151 0.00129 0.79280 H 14 0.21008 0.00000 0.78862 0.00131 0.78992 H 15 0.22969 0.00000 0.76866 0.00164 0.77031 O 16 -0.60253 1.99974 6.57529 0.02750 8.60253 H 17 0.18600 0.00000 0.81283 0.00117 0.81400 H 18 0.19145 0.00000 0.80673 0.00183 0.80855 H 19 0.19145 0.00000 0.80673 0.00183 0.80855 ======================================================================= * Total * 0.00000 21.99175 57.74667 0.26158 80.00000 Natural Population -------------------------------------------------------- Core 21.99175 ( 99.9625% of 22) Valence 57.74667 ( 99.5632% of 58) Natural Minimal Basis 79.73842 ( 99.6730% of 80) Natural Rydberg Basis 0.26158 ( 0.3270% of 80) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.09)2p( 3.10)3p( 0.01) O 2 [core]2S( 1.63)2p( 4.96)3p( 0.01) C 3 [core]2S( 0.76)2p( 2.39)4p( 0.03)4d( 0.01) C 4 [core]2S( 0.91)2p( 3.32)4p( 0.01) C 5 [core]2S( 0.94)2p( 3.17)4p( 0.01) C 6 [core]2S( 0.95)2p( 3.28)4p( 0.01) C 7 [core]2S( 0.95)2p( 3.18)4p( 0.01) C 8 [core]2S( 0.95)2p( 3.29)4p( 0.01) C 9 [core]2S( 0.82)2p( 2.79)4p( 0.01) O 10 [core]2S( 1.64)2p( 5.01)3p( 0.01)3d( 0.02) H 11 1S( 0.49) H 12 1S( 0.78) H 13 1S( 0.79) H 14 1S( 0.79) H 15 1S( 0.77) O 16 [core]2S( 1.70)2p( 4.88)3d( 0.02) H 17 1S( 0.81) H 18 1S( 0.81) H 19 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 76.17327 3.82673 11 22 0 7 6 5 0.48 2(2) 1.90 76.17327 3.82673 11 22 0 7 6 5 0.48 3(1) 1.80 76.28347 3.71653 11 20 0 9 3 5 0.48 4(2) 1.80 76.28347 3.71653 11 20 0 9 3 5 0.48 5(1) 1.70 76.28347 3.71653 11 20 0 9 3 5 0.48 6(2) 1.70 76.28347 3.71653 11 20 0 9 3 5 0.48 7(1) 1.60 77.38390 2.61610 11 22 0 7 1 5 0.48 8(2) 1.60 78.08039 1.91961 11 23 0 6 0 5 0.38 9(3) 1.60 77.38390 2.61610 11 22 0 7 1 5 0.48 10(4) 1.60 78.08039 1.91961 11 23 0 6 0 5 0.38 11(1) 1.50 77.61547 2.38453 11 22 0 7 0 6 0.70 12(2) 1.50 77.61547 2.38453 11 22 0 7 0 6 0.70 13(1) 1.60 78.08039 1.91961 11 23 0 6 0 5 0.38 ----------------------------------------------------------------------------- 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 9 -------------------------------------------------------- Core 21.99175 ( 99.963% of 22) Valence Lewis 56.08864 ( 96.705% of 58) ================== ============================ Total Lewis 78.08039 ( 97.600% of 80) ----------------------------------------------------- Valence non-Lewis 1.76461 ( 2.206% of 80) Rydberg non-Lewis 0.15500 ( 0.194% of 80) ================== ============================ Total non-Lewis 1.91961 ( 2.400% of 80) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99234) BD ( 1) C 1 - O 2 ( 30.04%) 0.5481* C 1 s( 20.82%)p 3.79( 78.97%)d 0.01( 0.21%) 0.0001 0.4542 -0.0442 0.0000 -0.0010 0.7755 -0.0573 -0.0009 -0.0034 0.4300 -0.0016 -0.0090 0.0006 0.0000 -0.0000 -0.0000 0.0000 0.0311 0.0070 -0.0000 -0.0000 0.0000 -0.0000 0.0214 0.0054 -0.0238 -0.0031 ( 69.96%) 0.8364* O 2 s( 28.87%)p 2.46( 71.07%)d 0.00( 0.07%) -0.0001 0.5368 -0.0215 -0.0006 -0.0001 -0.7479 -0.0055 0.0105 0.0026 -0.3876 0.0291 -0.0020 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0076 0.0026 0.0000 0.0000 0.0000 0.0000 0.0192 0.0027 -0.0156 0.0006 2. (1.99175) BD ( 1) C 1 - H 17 ( 59.42%) 0.7708* C 1 s( 25.77%)p 2.88( 74.17%)d 0.00( 0.06%) 0.0001 -0.5077 0.0006 -0.0024 -0.0004 -0.1716 -0.0048 0.0023 0.0001 0.8439 0.0097 -0.0003 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0107 0.0045 -0.0000 -0.0000 0.0000 -0.0000 0.0193 0.0016 0.0085 0.0053 ( 40.58%) 0.6370* H 17 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0005 0.0001 0.0042 -0.0233 0.0000 3. (1.99448) BD ( 1) C 1 - H 18 ( 59.91%) 0.7740* C 1 s( 26.79%)p 2.73( 73.15%)d 0.00( 0.06%) 0.0000 0.5175 0.0110 -0.0012 0.0000 -0.4258 0.0068 -0.0023 0.0010 0.2246 0.0083 -0.0044 0.0027 0.7068 0.0101 0.0034 0.0009 -0.0082 0.0000 -0.0158 -0.0035 0.0076 0.0046 0.0015 0.0002 0.0128 0.0041 ( 40.09%) 0.6332* H 18 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0023 -0.0003 0.0119 -0.0065 -0.0177 4. (1.99448) BD ( 1) C 1 - H 19 ( 59.91%) 0.7740* C 1 s( 26.79%)p 2.73( 73.15%)d 0.00( 0.06%) 0.0000 0.5175 0.0110 -0.0012 0.0000 -0.4258 0.0068 -0.0023 0.0010 0.2246 0.0083 -0.0044 0.0027 -0.7068 -0.0101 -0.0034 -0.0009 -0.0082 0.0000 0.0158 0.0035 -0.0076 -0.0046 0.0015 0.0002 0.0128 0.0041 ( 40.09%) 0.6332* H 19 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0023 -0.0003 0.0119 -0.0065 0.0177 5. (1.99229) BD ( 1) O 2 - C 3 ( 69.64%) 0.8345* O 2 s( 32.24%)p 2.10( 67.69%)d 0.00( 0.07%) -0.0001 0.5678 -0.0021 -0.0013 -0.0001 -0.0195 -0.0041 -0.0014 0.0017 0.8224 -0.0147 -0.0006 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0097 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0194 -0.0047 -0.0150 -0.0010 ( 30.36%) 0.5510* C 3 s( 26.16%)p 2.81( 73.64%)d 0.01( 0.19%) -0.0001 0.5115 -0.0050 -0.0010 -0.0026 -0.0596 -0.0135 -0.0014 0.0063 -0.8553 0.0289 0.0058 -0.0134 0.0000 0.0000 0.0000 0.0000 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0376 0.0113 -0.0185 0.0055 6. (1.97171) BD ( 1) C 3 - C 4 ( 48.45%) 0.6961* C 3 s( 39.79%)p 1.51( 60.17%)d 0.00( 0.05%) -0.0001 0.6304 0.0231 0.0022 0.0012 0.7025 0.0250 -0.0110 -0.0012 0.3273 0.0151 -0.0045 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0108 -0.0063 0.0000 0.0000 0.0000 0.0000 0.0141 -0.0043 -0.0001 0.0086 ( 51.55%) 0.7180* C 4 s( 30.00%)p 2.33( 69.92%)d 0.00( 0.07%) 0.0001 0.5477 0.0050 0.0012 -0.0004 -0.7446 -0.0026 0.0043 0.0023 -0.3803 -0.0053 0.0024 0.0005 0.0000 0.0000 0.0000 0.0000 0.0153 0.0102 0.0000 0.0000 0.0000 0.0000 0.0071 0.0091 -0.0162 -0.0025 7. (1.99517) BD ( 1) C 3 - O 16 ( 34.90%) 0.5908* C 3 s( 33.97%)p 1.94( 65.94%)d 0.00( 0.09%) 0.0001 0.5820 -0.0301 -0.0031 -0.0005 -0.7067 0.0532 0.0091 0.0028 0.3955 -0.0264 -0.0050 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0201 0.0096 0.0000 0.0000 0.0000 0.0000 0.0128 -0.0048 -0.0138 0.0058 ( 65.10%) 0.8068* O 16 s( 41.64%)p 1.39( 57.82%)d 0.01( 0.53%) 0.0000 0.6452 -0.0100 -0.0049 -0.0001 0.6595 -0.0108 0.0037 -0.0024 -0.3784 0.0072 -0.0005 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0560 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0291 0.0024 -0.0363 -0.0024 8. (1.98603) BD ( 2) C 3 - O 16 ( 29.70%) 0.5450* 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 0.0222 0.0254 -0.0141 0.0000 0.0000 -0.0361 -0.0030 0.0177 -0.0033 0.0000 0.0000 0.0000 0.0000 ( 70.30%) 0.8384* O 16 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 -0.0099 0.0041 -0.0020 0.0000 0.0000 0.0530 0.0011 -0.0332 -0.0003 0.0000 0.0000 0.0000 0.0000 9. (1.96780) BD ( 1) C 4 - C 5 ( 51.86%) 0.7202* C 4 s( 35.15%)p 1.84( 64.77%)d 0.00( 0.09%) -0.0003 0.5928 -0.0084 -0.0016 -0.0006 0.0256 0.0126 -0.0006 0.0014 0.8042 -0.0099 -0.0068 0.0016 0.0000 0.0000 0.0000 0.0000 0.0022 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0063 -0.0148 -0.0242 -0.0009 ( 48.14%) 0.6938* C 5 s( 34.36%)p 1.91( 65.52%)d 0.00( 0.12%) 0.0001 0.5861 -0.0084 -0.0022 0.0008 -0.0381 0.0244 0.0004 0.0018 -0.8080 0.0082 0.0150 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0046 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0160 -0.0115 -0.0277 0.0047 10. (1.97555) BD ( 1) C 4 - C 9 ( 50.95%) 0.7138* C 4 s( 34.71%)p 1.88( 65.20%)d 0.00( 0.09%) -0.0001 0.5891 -0.0016 -0.0001 0.0010 0.6663 0.0046 -0.0069 0.0013 -0.4559 0.0131 0.0033 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0135 0.0000 0.0000 0.0000 0.0000 0.0066 0.0060 -0.0233 -0.0018 ( 49.05%) 0.7004* C 9 s( 37.57%)p 1.66( 62.38%)d 0.00( 0.05%) 0.0000 0.6129 0.0087 0.0003 0.0006 -0.7146 -0.0062 0.0105 0.0020 0.3359 0.0111 -0.0074 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0107 0.0094 0.0000 0.0000 0.0000 0.0000 0.0117 -0.0042 -0.0119 -0.0017 11. (1.62793) BD ( 2) C 4 - C 9 ( 58.47%) 0.7647* 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 0.0084 0.0152 0.0024 -0.0000 -0.0000 0.0033 0.0070 -0.0093 0.0009 0.0000 0.0000 0.0000 -0.0000 ( 41.53%) 0.6444* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9994 0.0101 0.0209 0.0073 0.0000 -0.0000 -0.0123 0.0016 0.0187 0.0039 0.0000 -0.0000 0.0000 0.0000 12. (1.97857) BD ( 1) C 5 - C 6 ( 50.30%) 0.7092* C 5 s( 36.86%)p 1.71( 63.04%)d 0.00( 0.10%) 0.0000 0.6068 -0.0195 0.0009 -0.0002 0.6794 0.0072 -0.0116 0.0013 0.4086 -0.0418 -0.0021 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0113 0.0099 0.0000 0.0000 0.0000 0.0000 0.0136 0.0044 -0.0238 0.0029 ( 49.70%) 0.7050* C 6 s( 35.76%)p 1.79( 64.12%)d 0.00( 0.12%) 0.0001 0.5979 -0.0115 0.0007 0.0005 -0.7083 0.0379 0.0078 -0.0007 -0.3706 -0.0250 0.0100 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0181 0.0085 0.0000 0.0000 0.0000 0.0000 0.0042 0.0069 -0.0263 0.0044 13. (1.69025) BD ( 2) C 5 - C 6 ( 46.41%) 0.6813* 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 0.0119 0.0195 0.0023 0.0000 0.0000 0.0165 0.0072 -0.0023 0.0046 0.0000 0.0000 0.0000 0.0000 ( 53.59%) 0.7320* 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 0.9995 0.0217 0.0170 0.0027 0.0000 0.0000 -0.0058 -0.0045 -0.0144 -0.0040 0.0000 0.0000 0.0000 0.0000 14. (1.97687) BD ( 1) C 5 - H 15 ( 61.53%) 0.7844* C 5 s( 28.66%)p 2.49( 71.29%)d 0.00( 0.05%) 0.0003 -0.5349 -0.0223 -0.0010 0.0005 0.7310 0.0119 0.0000 -0.0034 -0.4223 -0.0023 -0.0042 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0127 0.0085 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.0057 0.0112 0.0021 ( 38.47%) 0.6202* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0014 -0.0007 -0.0188 0.0091 0.0000 15. (1.97868) BD ( 1) C 6 - C 7 ( 49.87%) 0.7062* C 6 s( 35.14%)p 1.84( 64.74%)d 0.00( 0.12%) 0.0001 0.5926 -0.0137 -0.0010 -0.0005 0.7031 -0.0387 -0.0079 -0.0008 -0.3884 -0.0242 0.0106 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0184 -0.0081 0.0000 0.0000 0.0000 0.0000 0.0029 0.0066 -0.0262 0.0048 ( 50.13%) 0.7080* C 7 s( 35.82%)p 1.79( 64.07%)d 0.00( 0.11%) 0.0000 0.5983 -0.0123 -0.0008 -0.0005 -0.6679 -0.0059 0.0125 -0.0006 0.4388 -0.0433 -0.0026 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0101 0.0000 0.0000 0.0000 0.0000 0.0127 0.0030 -0.0258 0.0041 16. (1.97909) BD ( 1) C 6 - H 14 ( 60.57%) 0.7782* C 6 s( 28.98%)p 2.45( 70.97%)d 0.00( 0.04%) -0.0004 0.5380 0.0209 0.0003 -0.0001 0.0126 0.0001 0.0006 -0.0002 0.8422 0.0149 0.0014 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0008 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0155 -0.0103 -0.0072 -0.0040 ( 39.43%) 0.6280* H 14 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0003 0.0010 0.0001 -0.0204 0.0000 17. (1.97732) BD ( 1) C 7 - C 8 ( 49.62%) 0.7044* C 7 s( 35.81%)p 1.79( 64.08%)d 0.00( 0.11%) 0.0001 0.5983 -0.0113 -0.0006 0.0005 0.0109 -0.0405 0.0046 -0.0021 -0.7990 0.0200 0.0128 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0056 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0113 -0.0262 0.0037 ( 50.38%) 0.7098* C 8 s( 36.79%)p 1.72( 63.10%)d 0.00( 0.11%) -0.0001 0.6062 -0.0219 0.0008 -0.0007 0.0322 -0.0374 0.0047 -0.0018 0.7925 -0.0183 -0.0115 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0079 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0170 -0.0110 -0.0251 0.0018 18. (1.69776) BD ( 2) C 7 - C 8 ( 46.68%) 0.6832* C 7 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 0.9994 0.0200 0.0178 0.0033 0.0000 0.0000 -0.0106 0.0004 -0.0156 -0.0068 0.0000 0.0000 0.0000 0.0000 ( 53.32%) 0.7302* 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 0.0192 0.0164 0.0023 0.0000 0.0000 -0.0162 0.0012 0.0114 0.0069 0.0000 0.0000 0.0000 0.0000 19. (1.97955) BD ( 1) C 7 - H 13 ( 60.41%) 0.7773* C 7 s( 28.25%)p 2.54( 71.70%)d 0.00( 0.04%) -0.0004 0.5311 0.0199 0.0011 -0.0000 0.7424 0.0157 0.0023 -0.0011 0.4070 0.0068 0.0021 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0139 0.0087 0.0000 0.0000 0.0000 0.0000 0.0085 0.0061 -0.0072 -0.0042 ( 39.59%) 0.6292* H 13 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0005 0.0010 -0.0183 -0.0096 0.0000 20. (1.97500) BD ( 1) C 8 - C 9 ( 49.15%) 0.7011* C 8 s( 34.08%)p 1.93( 65.78%)d 0.00( 0.14%) 0.0001 0.5838 -0.0054 -0.0010 0.0015 -0.6938 -0.0027 0.0124 -0.0031 -0.4181 0.0372 0.0026 0.0010 0.0000 0.0000 0.0000 0.0000 0.0154 0.0101 0.0000 0.0000 0.0000 0.0000 0.0149 0.0048 -0.0284 0.0029 ( 50.85%) 0.7131* C 9 s( 37.03%)p 1.70( 62.92%)d 0.00( 0.05%) -0.0000 0.6085 0.0034 -0.0009 -0.0002 0.6985 -0.0096 -0.0053 -0.0009 0.3741 0.0340 -0.0080 0.0010 0.0000 0.0000 0.0000 0.0000 0.0116 -0.0095 0.0000 0.0000 0.0000 0.0000 0.0106 -0.0037 -0.0124 -0.0020 21. (1.97658) BD ( 1) C 8 - H 12 ( 61.04%) 0.7813* C 8 s( 29.01%)p 2.45( 70.95%)d 0.00( 0.04%) -0.0003 0.5381 0.0223 0.0002 -0.0005 0.7179 0.0039 0.0016 -0.0028 -0.4405 -0.0094 0.0024 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0086 -0.0121 0.0000 0.0000 0.0000 0.0000 0.0059 0.0042 -0.0119 -0.0022 ( 38.96%) 0.6242* H 12 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0011 0.0010 -0.0167 0.0123 0.0000 22. (1.99358) BD ( 1) C 9 - O 10 ( 33.45%) 0.5783* C 9 s( 25.10%)p 2.98( 74.78%)d 0.00( 0.12%) -0.0001 0.5005 -0.0223 0.0009 -0.0011 0.0241 -0.0166 0.0015 -0.0028 -0.8630 0.0443 0.0105 0.0041 0.0000 0.0000 0.0000 0.0000 0.0002 0.0056 0.0000 0.0000 0.0000 0.0000 -0.0206 0.0168 -0.0213 -0.0006 ( 66.55%) 0.8158* O 10 s( 34.17%)p 1.92( 65.56%)d 0.01( 0.27%) 0.0000 0.5845 0.0069 -0.0053 0.0001 -0.0479 -0.0056 -0.0000 0.0029 0.8081 -0.0118 -0.0029 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0214 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0375 -0.0030 -0.0290 -0.0010 23. (1.98683) BD ( 1) O 10 - H 11 ( 76.25%) 0.8732* O 10 s( 23.87%)p 3.17( 75.77%)d 0.02( 0.36%) 0.0002 -0.4884 -0.0108 0.0020 0.0002 0.7738 -0.0112 -0.0104 -0.0006 0.3973 -0.0285 0.0022 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.0504 -0.0010 0.0313 -0.0009 ( 23.75%) 0.4874* H 11 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0080 -0.0001 -0.0250 -0.0038 0.0000 24. (1.99924) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 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 25. (1.99971) CR ( 1) O 2 s(100.00%) 1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 26. (1.99926) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 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 27. (1.99881) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 -0.0000 -0.0000 0.0001 0.0000 -0.0000 0.0000 0.0002 -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 28. (1.99911) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0002 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 29. (1.99914) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0004 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 30. (1.99916) CR ( 1) C 7 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 31. (1.99906) CR ( 1) C 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 0.0003 -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 32. (1.99878) CR ( 1) C 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 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. (1.99974) CR ( 1) O 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 34. (1.99974) CR ( 1) O 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0002 -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 35. (1.94730) LP ( 1) O 2 s( 38.93%)p 1.57( 61.04%)d 0.00( 0.03%) -0.0000 0.6237 0.0150 0.0001 0.0001 0.6618 0.0107 -0.0055 0.0016 -0.4149 -0.0069 -0.0060 -0.0027 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0023 0.0000 0.0000 0.0000 0.0000 -0.0054 0.0011 0.0037 0.0012 36. (1.82241) LP ( 2) O 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0038 0.0062 -0.0002 0.0000 0.0000 -0.0184 0.0032 0.0211 -0.0033 0.0000 0.0000 0.0000 0.0000 37. (1.97664) LP ( 1) O 10 s( 41.91%)p 1.38( 57.94%)d 0.00( 0.14%) -0.0002 0.6473 -0.0112 0.0042 0.0000 0.6281 0.0069 -0.0023 0.0023 -0.4299 -0.0036 -0.0040 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0325 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0115 0.0010 0.0153 -0.0002 38. (1.84419) LP ( 2) O 10 s( 0.00%)p 1.00( 99.80%)d 0.00( 0.20%) 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 0.9988 0.0181 0.0073 -0.0012 0.0000 0.0000 -0.0345 0.0014 0.0280 -0.0005 0.0000 0.0000 0.0000 0.0000 39. (1.97917) LP ( 1) O 16 s( 58.31%)p 0.71( 41.58%)d 0.00( 0.11%) -0.0005 0.7636 0.0051 0.0030 0.0000 -0.5575 0.0010 -0.0023 -0.0034 0.3239 -0.0009 0.0011 0.0022 0.0000 0.0000 0.0000 0.0000 0.0244 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0128 -0.0003 0.0176 0.0005 40. (1.83932) LP ( 2) O 16 s( 0.00%)p 1.00( 99.65%)d 0.00( 0.35%) 0.0001 0.0026 0.0031 0.0011 -0.0000 -0.4988 -0.0060 0.0032 0.0005 -0.8646 -0.0091 0.0061 -0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0293 0.0016 -0.0000 -0.0000 -0.0000 -0.0000 -0.0515 0.0021 -0.0010 0.0004 41. (0.00365) RY*( 1) C 1 s( 16.38%)p 4.06( 66.46%)d 1.05( 17.16%) -0.0000 0.0044 0.4017 0.0479 -0.0105 0.0403 0.1952 -0.1423 -0.0268 -0.0002 0.7737 0.0426 -0.0586 -0.0000 -0.0000 -0.0000 0.0000 -0.2681 0.1391 0.0000 0.0000 0.0000 -0.0000 0.2536 -0.1068 0.0034 0.0681 42. (0.00199) RY*( 2) C 1 s( 0.00%)p 1.00( 35.18%)d 1.84( 64.82%) -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 0.0202 -0.4765 -0.3510 -0.0338 -0.0000 -0.0000 0.6202 -0.0867 0.3695 -0.3457 -0.0000 0.0000 0.0000 -0.0000 43. (0.00157) RY*( 3) C 1 s( 6.43%)p14.35( 92.28%)d 0.20( 1.29%) -0.0000 0.0178 0.2502 0.0303 -0.0217 0.0519 0.8590 -0.2071 -0.0593 0.0326 -0.3540 0.0668 -0.0706 -0.0000 -0.0000 -0.0000 0.0000 0.0139 -0.0194 0.0000 0.0000 0.0000 -0.0000 -0.1006 0.0268 0.0326 -0.0204 44. (0.00052) RY*( 4) C 1 s( 13.21%)p 2.45( 32.30%)d 4.13( 54.50%) 0.0000 -0.0020 0.3599 -0.0501 -0.0041 -0.0064 -0.2128 -0.1933 -0.2069 -0.0167 -0.3762 -0.0732 0.2243 0.0000 0.0000 0.0000 0.0000 0.0750 0.0195 -0.0000 -0.0000 0.0000 0.0000 0.7035 -0.1663 0.1024 -0.0772 45. (0.00024) RY*( 5) C 1 s( 27.75%)p 1.21( 33.68%)d 1.39( 38.58%) -0.0000 -0.0018 0.4632 -0.2507 -0.0069 0.0065 -0.0965 -0.0919 0.1927 -0.0011 0.1158 -0.5177 0.0207 0.0000 0.0000 0.0000 0.0000 0.5105 -0.0603 -0.0000 -0.0000 0.0000 0.0000 -0.3313 -0.0481 0.0459 -0.0858 46. (0.00014) RY*( 6) C 1 s( 0.00%)p 1.00( 35.31%)d 1.83( 64.69%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0100 0.2329 0.5436 -0.0572 0.0000 0.0000 -0.1377 -0.2489 0.3738 -0.6529 0.0000 -0.0000 0.0000 0.0000 47. (0.00011) RY*( 7) C 1 s( 0.00%)p 1.00( 79.47%)d 0.26( 20.53%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0014 -0.7643 0.2531 -0.3828 0.0000 -0.0000 -0.4329 0.1316 -0.0237 -0.0008 0.0000 0.0000 0.0000 -0.0000 48. (0.00004) RY*( 8) C 1 s( 2.97%)p16.14( 47.88%)d16.57( 49.16%) 49. (0.00005) RY*( 9) C 1 s( 2.18%)p24.89( 54.29%)d19.96( 43.53%) 50. (0.00001) RY*(10) C 1 s( 88.43%)p 0.09( 7.89%)d 0.04( 3.69%) 51. (0.00000) RY*(11) C 1 s( 98.67%)p 0.01( 0.91%)d 0.00( 0.42%) 52. (0.00000) RY*(12) C 1 s( 0.00%)p 1.00( 97.06%)d 0.03( 2.94%) 53. (0.00000) RY*(13) C 1 s( 1.96%)p17.75( 34.84%)d32.20( 63.20%) 54. (0.00000) RY*(14) C 1 s( 5.82%)p 3.90( 22.67%)d12.30( 71.51%) 55. (0.00001) RY*(15) C 1 s( 27.71%)p 1.95( 53.97%)d 0.66( 18.32%) 56. (0.00000) RY*(16) C 1 s( 0.00%)p 1.00( 16.58%)d 5.03( 83.42%) 57. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 21.35%)d 3.68( 78.65%) 58. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 15.12%)d 5.62( 84.88%) 59. (0.00000) RY*(19) C 1 s( 0.33%)p99.99( 94.23%)d16.27( 5.43%) 60. (0.00000) RY*(20) C 1 s( 4.97%)p 1.98( 9.83%)d17.16( 85.20%) 61. (0.00000) RY*(21) C 1 s( 0.54%)p59.48( 32.26%)d99.99( 67.20%) 62. (0.00000) RY*(22) C 1 s( 2.49%)p 6.83( 17.01%)d32.31( 80.50%) 63. (0.00374) RY*( 1) O 2 s( 0.00%)p 1.00( 96.29%)d 0.04( 3.71%) 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 0.0004 0.9799 -0.0483 0.0181 0.0000 0.0000 0.1919 -0.0009 -0.0145 0.0102 0.0000 0.0000 0.0000 0.0000 64. (0.00210) RY*( 2) O 2 s( 11.58%)p 6.56( 75.91%)d 1.08( 12.52%) -0.0000 0.0060 0.3357 -0.0549 0.0006 -0.0235 0.6429 0.2140 0.0078 -0.0076 -0.5409 0.0815 0.0027 0.0000 0.0000 0.0000 0.0000 -0.2847 -0.0526 0.0000 0.0000 0.0000 0.0000 0.1930 0.0202 0.0609 0.0004 65. (0.00123) RY*( 3) O 2 s( 16.01%)p 4.88( 78.21%)d 0.36( 5.77%) 0.0000 0.0061 0.3534 0.1875 -0.0032 -0.0039 0.1065 -0.4207 0.0262 0.0102 0.3281 0.6892 -0.1013 0.0000 0.0000 0.0000 0.0000 0.0410 -0.0449 0.0000 0.0000 0.0000 0.0000 0.1805 0.0829 0.1207 -0.0053 66. (0.00060) RY*( 4) O 2 s( 0.00%)p 1.00( 98.42%)d 0.02( 1.58%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0070 0.0651 0.9897 0.0192 0.0000 0.0000 -0.0871 -0.0729 -0.0425 -0.0332 0.0000 0.0000 0.0000 0.0000 67. (0.00059) RY*( 5) O 2 s( 56.61%)p 0.63( 35.57%)d 0.14( 7.82%) 0.0000 -0.0015 0.7411 -0.1297 -0.0085 -0.0070 -0.4094 0.4285 -0.0202 0.0032 0.0307 -0.0246 0.0499 0.0000 0.0000 0.0000 0.0000 0.2191 0.0772 0.0000 0.0000 0.0000 0.0000 0.0457 0.0297 -0.1458 -0.0018 68. (0.00053) RY*( 6) O 2 s( 2.44%)p37.66( 91.86%)d 2.34( 5.70%) 0.0000 -0.0074 0.1513 0.0366 -0.0101 0.0049 0.5693 0.1824 -0.0204 0.0157 0.6549 -0.3413 -0.1233 0.0000 0.0000 0.0000 0.0000 0.1080 -0.0223 0.0000 0.0000 0.0000 0.0000 -0.1953 0.0331 -0.0731 0.0171 69. (0.00022) RY*( 7) O 2 s( 23.99%)p 1.70( 40.74%)d 1.47( 35.27%) -0.0000 0.0038 -0.1396 0.4693 0.0139 -0.0045 -0.0308 0.5378 0.0782 -0.0049 -0.0509 0.3276 -0.0328 0.0000 0.0000 0.0000 0.0000 0.0807 -0.0998 0.0000 0.0000 0.0000 0.0000 -0.4316 -0.0007 0.3847 -0.0445 70. (0.00016) RY*( 8) O 2 s( 0.00%)p 1.00( 1.73%)d56.76( 98.27%) 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 -0.0097 -0.0712 0.0957 0.0547 0.0000 0.0000 0.4332 0.1248 0.8454 0.2546 0.0000 0.0000 0.0000 0.0000 71. (0.00013) RY*( 9) O 2 s( 35.43%)p 1.21( 42.95%)d 0.61( 21.61%) -0.0000 0.0046 0.3651 0.4701 -0.0084 -0.0234 -0.1481 -0.3922 -0.0106 -0.0126 -0.1453 -0.4371 -0.2018 0.0000 0.0000 0.0000 0.0000 -0.2942 0.0908 0.0000 0.0000 0.0000 0.0000 -0.2731 0.0322 0.2053 -0.0595 72. (0.00009) RY*(10) O 2 s( 11.94%)p 2.86( 34.20%)d 4.51( 53.86%) 73. (0.00005) RY*(11) O 2 s( 0.00%)p 1.00( 3.19%)d30.33( 96.81%) 74. (0.00006) RY*(12) O 2 s( 14.45%)p 1.66( 23.92%)d 4.27( 61.63%) 75. (0.00003) RY*(13) O 2 s( 1.93%)p11.00( 21.18%)d39.94( 76.89%) 76. (0.00000) RY*(14) O 2 s( 1.16%)p 1.90( 2.20%)d83.56( 96.65%) 77. (0.00000) RY*(15) O 2 s( 99.70%)p 0.00( 0.15%)d 0.00( 0.15%) 78. (0.00000) RY*(16) O 2 s( 0.00%)p 1.00( 1.30%)d75.84( 98.70%) 79. (0.00000) RY*(17) O 2 s( 0.75%)p99.99( 98.14%)d 1.47( 1.10%) 80. (0.00000) RY*(18) O 2 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 81. (0.00000) RY*(19) O 2 s( 0.00%)p 1.00( 99.10%)d 0.01( 0.90%) 82. (0.00000) RY*(20) O 2 s( 0.92%)p 5.41( 4.95%)d99.99( 94.13%) 83. (0.00001) RY*(21) O 2 s( 22.93%)p 2.15( 49.33%)d 1.21( 27.74%) 84. (0.00000) RY*(22) O 2 s( 0.12%)p 7.30( 0.90%)d99.99( 98.98%) 85. (0.01807) RY*( 1) C 3 s( 6.20%)p15.11( 93.61%)d 0.03( 0.19%) -0.0000 0.0236 0.2460 -0.0283 -0.0080 -0.0401 -0.7058 0.0247 -0.0195 0.0503 0.6577 0.0050 0.0158 -0.0000 -0.0000 -0.0000 -0.0000 -0.0228 -0.0034 -0.0000 -0.0000 -0.0000 -0.0000 -0.0318 0.0043 -0.0154 -0.0114 86. (0.00535) RY*( 2) C 3 s( 7.78%)p 9.59( 74.60%)d 2.27( 17.63%) -0.0000 0.0315 0.2738 0.0421 -0.0053 -0.0068 -0.5474 -0.0435 -0.0443 -0.0164 -0.6647 -0.0164 -0.0059 -0.0000 -0.0000 -0.0000 -0.0000 0.0344 -0.0423 -0.0000 -0.0000 -0.0000 -0.0000 0.4028 -0.0731 0.0654 0.0377 87. (0.00288) RY*( 3) C 3 s( 4.06%)p 4.24( 17.20%)d19.40( 78.74%) -0.0000 0.0034 0.1953 -0.0481 -0.0114 0.0134 -0.1580 0.0603 0.1306 0.0309 -0.3033 0.1631 0.0814 -0.0000 -0.0000 -0.0000 -0.0000 -0.4699 -0.0017 -0.0000 -0.0000 -0.0000 -0.0000 -0.7306 0.1260 -0.1294 0.0139 88. (0.00271) RY*( 4) C 3 s( 0.00%)p 1.00( 8.22%)d11.17( 91.78%) 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 -0.0391 -0.0161 0.2568 -0.1200 0.0000 0.0000 -0.4809 -0.0510 0.8043 0.1926 0.0000 0.0000 0.0000 0.0000 89. (0.00138) RY*( 5) C 3 s( 0.00%)p 1.00( 11.95%)d 7.37( 88.05%) 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 0.0226 -0.1824 0.2665 0.1214 0.0000 0.0000 0.7999 0.2436 0.3765 0.1989 0.0000 0.0000 0.0000 0.0000 90. (0.00080) RY*( 6) C 3 s( 46.18%)p 0.59( 27.20%)d 0.58( 26.62%) -0.0000 -0.0159 0.6765 0.0604 0.0186 -0.0180 0.3410 -0.0633 -0.0037 -0.0191 0.1308 -0.2448 -0.2720 -0.0000 -0.0000 -0.0000 -0.0000 -0.3817 0.0148 -0.0000 -0.0000 -0.0000 -0.0000 0.1855 0.0407 0.1586 0.2430 91. (0.00055) RY*( 7) C 3 s( 28.97%)p 0.45( 13.09%)d 2.00( 57.93%) -0.0000 0.0025 0.5161 -0.1501 -0.0292 -0.0327 0.1421 -0.1678 -0.2261 0.0084 -0.0468 0.1553 0.0636 0.0000 0.0000 0.0000 0.0000 0.6868 -0.0912 0.0000 0.0000 0.0000 0.0000 -0.3026 0.0512 -0.0394 -0.0599 92. (0.00023) RY*( 8) C 3 s( 18.16%)p 2.86( 51.87%)d 1.65( 29.97%) -0.0000 0.0048 -0.2330 0.3544 -0.0408 -0.0020 -0.1077 -0.1853 -0.6520 0.0096 -0.0209 -0.0101 -0.2167 -0.0000 -0.0000 -0.0000 -0.0000 -0.0294 -0.0401 -0.0000 -0.0000 -0.0000 -0.0000 -0.2496 -0.0306 0.3334 0.3505 93. (0.00022) RY*( 9) C 3 s( 0.00%)p 1.00( 81.65%)d 0.22( 18.35%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0056 0.7394 -0.4351 -0.2838 0.0000 0.0000 0.1365 0.2901 0.1540 0.2386 0.0000 0.0000 0.0000 0.0000 94. (0.00017) RY*(10) C 3 s( 14.91%)p 3.93( 58.65%)d 1.77( 26.43%) -0.0000 0.0041 0.1014 0.3190 0.1927 -0.0055 0.0580 0.4433 0.2734 -0.0044 0.0447 0.5408 0.1319 0.0000 0.0000 0.0000 0.0000 0.1277 -0.0037 0.0000 0.0000 0.0000 0.0000 0.0262 -0.1743 0.3406 0.3177 95. (0.00009) RY*(11) C 3 s( 43.19%)p 1.01( 43.55%)d 0.31( 13.26%) 96. (0.00004) RY*(12) C 3 s( 17.86%)p 3.60( 64.24%)d 1.00( 17.90%) 97. (0.00005) RY*(13) C 3 s( 43.62%)p 0.97( 42.49%)d 0.32( 13.89%) 98. (0.00003) RY*(14) C 3 s( 0.00%)p 1.00( 94.15%)d 0.06( 5.85%) 99. (0.00001) RY*(15) C 3 s( 5.42%)p16.04( 86.88%)d 1.42( 7.70%) 100. (0.00001) RY*(16) C 3 s( 0.00%)p 1.00( 4.96%)d19.14( 95.04%) 101. (0.00001) RY*(17) C 3 s( 0.00%)p 1.00( 96.87%)d 0.03( 3.13%) 102. (0.00000) RY*(18) C 3 s( 0.00%)p 1.00( 2.36%)d41.40( 97.64%) 103. (0.00000) RY*(19) C 3 s( 1.78%)p 2.31( 4.10%)d53.02( 94.13%) 104. (0.00001) RY*(20) C 3 s( 2.27%)p 3.78( 8.58%)d39.28( 89.15%) 105. (0.00001) RY*(21) C 3 s( 43.54%)p 0.24( 10.59%)d 1.05( 45.87%) 106. (0.00001) RY*(22) C 3 s( 16.15%)p 0.22( 3.59%)d 4.97( 80.26%) 107. (0.00590) RY*( 1) C 4 s( 0.12%)p99.99( 90.78%)d75.66( 9.10%) -0.0000 0.0012 0.0323 0.0122 -0.0028 0.0155 -0.2592 0.0121 -0.0198 -0.0080 -0.9149 0.0181 0.0491 -0.0000 0.0000 0.0000 0.0000 0.0597 0.0742 0.0000 0.0000 -0.0000 0.0000 -0.2294 0.1680 -0.0314 0.0112 108. (0.00527) RY*( 2) C 4 s( 1.33%)p67.66( 90.28%)d 6.29( 8.39%) -0.0000 -0.0048 0.1154 0.0000 0.0007 -0.0018 0.9133 -0.0346 0.0425 -0.0095 -0.2492 0.0434 0.0393 -0.0000 0.0000 0.0000 0.0000 0.1489 -0.2143 -0.0000 -0.0000 0.0000 -0.0000 -0.0546 0.0106 0.1088 -0.0289 109. (0.00122) RY*( 3) C 4 s( 0.00%)p 1.00( 77.62%)d 0.29( 22.38%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0144 0.8701 0.0986 0.0955 0.0000 0.0000 0.0686 0.1412 -0.4463 0.0035 -0.0000 -0.0000 -0.0000 0.0000 110. (0.00101) RY*( 4) C 4 s( 65.90%)p 0.13( 8.24%)d 0.39( 25.85%) 0.0000 0.0047 0.8101 -0.0520 -0.0063 0.0111 -0.1836 0.0950 0.1074 0.0070 0.1144 0.0094 -0.1216 -0.0000 -0.0000 -0.0000 -0.0000 0.4707 -0.1161 -0.0000 -0.0000 0.0000 -0.0000 -0.1331 -0.0630 0.0421 0.0079 111. (0.00081) RY*( 5) C 4 s( 12.93%)p 0.23( 3.03%)d 6.50( 84.04%) 0.0000 0.0156 0.3487 0.0850 0.0147 -0.0079 0.0781 0.0145 -0.0683 0.0016 0.0854 0.0277 -0.1060 -0.0000 -0.0000 -0.0000 -0.0000 -0.6843 0.2050 -0.0000 -0.0000 0.0000 -0.0000 -0.4623 0.1170 0.2887 -0.1392 112. (0.00050) RY*( 6) C 4 s( 0.00%)p 1.00( 3.18%)d30.48( 96.82%) 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 -0.0028 -0.1770 0.0002 0.0210 -0.0000 -0.0000 0.8272 -0.0082 -0.2196 -0.4855 -0.0000 -0.0000 -0.0000 0.0000 113. (0.00034) RY*( 7) C 4 s( 0.33%)p99.99( 55.06%)d99.99( 44.61%) 0.0000 0.0155 0.0493 0.0255 -0.0047 0.0116 0.0137 0.1550 -0.0916 -0.0081 -0.0356 -0.4672 0.5461 0.0000 0.0000 0.0000 0.0000 0.1226 0.3685 0.0000 0.0000 -0.0000 0.0000 0.1226 -0.2666 0.4503 -0.0799 114. (0.00031) RY*( 8) C 4 s( 0.00%)p 1.00( 17.29%)d 4.78( 82.71%) -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 0.0030 0.4102 0.0604 0.0312 0.0000 0.0000 0.3397 -0.1278 0.8320 0.0564 0.0000 0.0000 0.0000 -0.0000 115. (0.00026) RY*( 9) C 4 s( 12.16%)p 1.70( 20.72%)d 5.52( 67.12%) 0.0000 -0.0021 0.3463 0.0357 0.0202 0.0040 0.0468 0.1332 -0.2623 0.0136 -0.1398 0.3135 0.0206 -0.0000 -0.0000 -0.0000 -0.0000 -0.2238 0.1845 -0.0000 -0.0000 0.0000 -0.0000 0.7444 0.1698 -0.0503 -0.0406 116. (0.00019) RY*(10) C 4 s( 0.00%)p 1.00( 11.24%)d 7.90( 88.76%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 -0.0516 -0.3201 -0.0850 -0.0000 -0.0000 0.3978 -0.2560 -0.2033 0.7890 0.0000 0.0000 0.0000 -0.0000 117. (0.00018) RY*(11) C 4 s( 29.09%)p 0.79( 23.04%)d 1.65( 47.86%) 0.0000 0.0177 -0.0426 0.5373 -0.0104 -0.0046 -0.1721 -0.4174 -0.0572 0.0064 -0.0554 0.0340 -0.1378 -0.0000 -0.0000 -0.0000 -0.0000 0.0495 -0.3843 -0.0000 -0.0000 0.0000 -0.0000 0.1800 -0.0324 0.5076 -0.1935 118. (0.00012) RY*(12) C 4 s( 26.63%)p 0.70( 18.77%)d 2.05( 54.60%) 0.0000 -0.0064 -0.0549 0.5128 0.0164 0.0109 0.1132 0.1561 -0.0126 0.0070 0.1218 -0.3096 -0.1987 -0.0000 -0.0000 -0.0000 -0.0000 0.2574 0.3320 -0.0000 -0.0000 0.0000 -0.0000 -0.0324 0.5837 -0.1524 -0.0679 119. (0.00012) RY*(13) C 4 s( 0.00%)p 1.00( 1.22%)d80.86( 98.78%) 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 -0.0051 -0.1070 -0.0185 0.0200 -0.0000 -0.0000 0.1596 0.9432 0.1166 0.2432 -0.0000 -0.0000 -0.0000 0.0000 120. (0.00009) RY*(14) C 4 s( 4.09%)p20.61( 84.24%)d 2.86( 11.68%) 121. (0.00008) RY*(15) C 4 s( 5.47%)p10.76( 58.80%)d 6.54( 35.73%) 122. (0.00004) RY*(16) C 4 s( 2.66%)p28.78( 76.67%)d 7.76( 20.66%) 123. (0.00005) RY*(17) C 4 s( 6.89%)p 5.30( 36.53%)d 8.22( 56.59%) 124. (0.00003) RY*(18) C 4 s( 29.42%)p 0.94( 27.66%)d 1.46( 42.92%) 125. (0.00001) RY*(19) C 4 s( 94.04%)p 0.04( 3.44%)d 0.03( 2.52%) 126. (0.00001) RY*(20) C 4 s( 0.00%)p 1.00( 90.24%)d 0.11( 9.76%) 127. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 99.23%)d 0.01( 0.77%) 128. (0.00000) RY*(22) C 4 s( 9.08%)p 0.31( 2.84%)d 9.70( 88.08%) 129. (0.00618) RY*( 1) C 5 s( 0.16%)p99.99( 91.80%)d50.10( 8.04%) 0.0000 -0.0184 0.0285 0.0155 0.0146 -0.0229 0.8907 -0.0140 0.0129 0.0133 -0.3467 0.0529 -0.0242 0.0000 0.0000 0.0000 0.0000 -0.0650 0.2335 0.0000 0.0000 0.0000 0.0000 0.0301 -0.1418 0.0234 -0.0056 130. (0.00253) RY*( 2) C 5 s( 0.21%)p99.99( 96.68%)d15.12( 3.12%) -0.0000 -0.0109 0.0369 -0.0219 0.0101 -0.0182 -0.3886 0.0264 0.0704 -0.0266 -0.8801 0.1621 0.0904 -0.0000 -0.0000 -0.0000 -0.0000 -0.0763 0.0342 -0.0000 -0.0000 -0.0000 -0.0000 0.0319 -0.1182 0.0843 -0.0456 131. (0.00087) RY*( 3) C 5 s( 64.72%)p 0.04( 2.47%)d 0.51( 32.81%) -0.0000 0.0067 0.8018 -0.0649 0.0095 0.0210 0.0699 0.0695 -0.0755 -0.0009 -0.0591 0.0052 0.0730 0.0000 0.0000 0.0000 0.0000 0.2870 -0.1873 0.0000 0.0000 0.0000 0.0000 -0.4152 0.1892 0.0342 -0.0354 132. (0.00086) RY*( 4) C 5 s( 0.00%)p 1.00( 69.54%)d 0.44( 30.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 0.7975 0.2207 0.1029 0.0000 0.0000 -0.3477 0.2721 0.3178 0.0934 0.0000 0.0000 0.0000 0.0000 133. (0.00061) RY*( 5) C 5 s( 4.63%)p11.45( 53.02%)d 9.15( 42.35%) -0.0000 0.0014 0.2088 0.0520 -0.0033 0.0135 -0.0262 0.3890 -0.2604 0.0071 0.1216 0.4325 -0.3291 0.0000 0.0000 0.0000 0.0000 0.0923 -0.1737 0.0000 0.0000 0.0000 0.0000 0.3391 -0.5192 -0.0136 -0.0088 134. (0.00046) RY*( 6) C 5 s( 0.00%)p 1.00( 3.30%)d29.34( 96.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0084 -0.1589 -0.0306 -0.0819 0.0000 0.0000 0.5029 0.2638 0.6209 0.5089 0.0000 0.0000 0.0000 0.0000 135. (0.00032) RY*( 7) C 5 s( 14.68%)p 0.48( 7.04%)d 5.33( 78.28%) -0.0000 0.0088 0.3716 0.0781 0.0505 0.0282 -0.1204 0.0562 0.0692 0.0040 0.1992 0.0507 0.0704 -0.0000 -0.0000 -0.0000 -0.0000 -0.7555 0.4178 -0.0000 -0.0000 -0.0000 -0.0000 -0.0769 -0.1112 0.1279 -0.0535 136. (0.00016) RY*( 8) C 5 s( 0.00%)p 1.00( 43.64%)d 1.29( 56.36%) 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 -0.0068 0.5174 -0.4001 0.0926 0.0000 0.0000 0.4659 -0.2682 -0.4080 0.3287 0.0000 0.0000 0.0000 0.0000 137. (0.00017) RY*( 9) C 5 s( 14.11%)p 3.47( 48.94%)d 2.62( 36.95%) -0.0000 -0.0251 0.1068 0.3574 -0.0364 -0.0077 -0.0808 -0.5924 -0.1910 0.0037 -0.0085 0.2981 -0.0801 0.0000 0.0000 0.0000 0.0000 0.0770 0.2103 0.0000 0.0000 0.0000 0.0000 -0.0649 -0.0564 -0.5276 0.1835 138. (0.00013) RY*(10) C 5 s( 6.18%)p 8.41( 51.98%)d 6.77( 41.84%) 0.0000 0.0159 0.2101 -0.1014 0.0846 0.0019 -0.0270 -0.5574 -0.1935 -0.0212 -0.0246 -0.2261 -0.3447 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0310 0.0000 0.0000 0.0000 0.0000 0.4043 0.0481 0.4516 -0.2178 139. (0.00008) RY*(11) C 5 s( 21.61%)p 2.04( 44.09%)d 1.59( 34.30%) 140. (0.00006) RY*(12) C 5 s( 18.22%)p 1.85( 33.79%)d 2.63( 47.99%) 141. (0.00004) RY*(13) C 5 s( 48.40%)p 0.83( 40.15%)d 0.24( 11.45%) 142. (0.00003) RY*(14) C 5 s( 0.00%)p 1.00( 21.31%)d 3.69( 78.69%) 143. (0.00001) RY*(15) C 5 s( 7.09%)p10.77( 76.35%)d 2.34( 16.56%) 144. (0.00001) RY*(16) C 5 s( 11.22%)p 1.11( 12.45%)d 6.80( 76.33%) 145. (0.00001) RY*(17) C 5 s( 0.36%)p93.84( 33.87%)d99.99( 65.77%) 146. (0.00001) RY*(18) C 5 s( 0.00%)p 1.00( 59.89%)d 0.67( 40.11%) 147. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 3.74%)d25.72( 96.26%) 148. (0.00000) RY*(20) C 5 s( 87.90%)p 0.06( 5.23%)d 0.08( 6.87%) 149. (0.00000) RY*(21) C 5 s( 0.00%)p 1.00( 98.61%)d 0.01( 1.39%) 150. (0.00000) RY*(22) C 5 s( 0.62%)p 3.66( 2.28%)d99.99( 97.09%) 151. (0.00612) RY*( 1) C 6 s( 0.36%)p99.99( 89.32%)d28.68( 10.32%) 0.0000 -0.0203 0.0543 0.0050 0.0145 -0.0003 -0.0136 -0.0000 -0.0166 0.0304 -0.9410 0.0743 -0.0289 -0.0000 -0.0000 -0.0000 -0.0000 -0.0172 0.0071 -0.0000 -0.0000 -0.0000 -0.0000 -0.0902 0.3028 0.0502 -0.0233 152. (0.00221) RY*( 2) C 6 s( 0.07%)p99.99( 99.64%)d 4.09( 0.29%) 0.0000 -0.0005 -0.0079 0.0177 0.0180 0.0500 0.9613 -0.1386 -0.2242 0.0002 -0.0171 -0.0077 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0377 0.0261 0.0000 0.0000 0.0000 0.0000 0.0212 -0.0151 -0.0096 0.0018 153. (0.00109) RY*( 3) C 6 s( 0.00%)p 1.00( 78.68%)d 0.27( 21.32%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0164 0.8710 0.1138 0.1227 0.0000 0.0000 -0.0585 -0.0706 0.4237 -0.1587 0.0000 0.0000 0.0000 0.0000 154. (0.00070) RY*( 4) C 6 s( 18.44%)p 2.09( 38.45%)d 2.34( 43.11%) -0.0000 0.0010 0.4217 -0.0781 0.0215 0.0049 -0.0193 0.5408 -0.2931 -0.0080 -0.0366 0.0156 0.0640 0.0000 0.0000 0.0000 0.0000 -0.2655 0.5238 0.0000 0.0000 0.0000 0.0000 0.2502 -0.1523 -0.0206 -0.0020 155. (0.00052) RY*( 5) C 6 s( 33.13%)p 0.53( 17.66%)d 1.49( 49.22%) -0.0000 0.0052 0.5689 -0.0839 -0.0228 -0.0033 -0.0115 -0.3481 0.1484 -0.0085 -0.1177 0.0403 0.1329 -0.0000 -0.0000 -0.0000 -0.0000 0.1440 -0.3153 -0.0000 -0.0000 -0.0000 -0.0000 0.5252 -0.2972 0.0645 -0.0612 156. (0.00029) RY*( 6) C 6 s( 0.00%)p 1.00( 0.99%)d99.99( 99.01%) 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 0.0081 0.0638 -0.0678 -0.0336 0.0000 0.0000 0.7346 0.6628 0.0856 -0.0626 0.0000 0.0000 0.0000 0.0000 157. (0.00021) RY*( 7) C 6 s( 51.52%)p 0.26( 13.15%)d 0.69( 35.33%) -0.0000 -0.0011 0.5497 0.4590 -0.0487 0.0022 0.0315 -0.0050 0.0595 -0.0170 0.2223 0.1889 0.2038 0.0000 0.0000 0.0000 0.0000 0.0184 -0.0542 0.0000 0.0000 0.0000 0.0000 -0.3003 0.4984 -0.1043 0.0236 158. (0.00012) RY*( 8) C 6 s( 30.85%)p 0.14( 4.25%)d 2.10( 64.90%) 0.0000 -0.0213 -0.2672 0.4827 0.0604 -0.0062 -0.0625 -0.0816 -0.0738 0.0283 -0.0429 0.0979 -0.1192 0.0000 0.0000 0.0000 0.0000 -0.1223 0.0240 0.0000 0.0000 0.0000 0.0000 0.5471 0.1152 -0.5424 0.1636 159. (0.00006) RY*( 9) C 6 s( 23.22%)p 0.68( 15.82%)d 2.63( 60.96%) 160. (0.00004) RY*(10) C 6 s( 15.65%)p 4.92( 77.03%)d 0.47( 7.31%) 161. (0.00004) RY*(11) C 6 s( 4.04%)p15.99( 64.60%)d 7.76( 31.36%) 162. (0.00003) RY*(12) C 6 s( 0.00%)p 1.00( 19.70%)d 4.08( 80.30%) 163. (0.00001) RY*(13) C 6 s( 1.71%)p25.26( 43.06%)d32.39( 55.23%) 164. (0.00002) RY*(14) C 6 s( 0.36%)p99.99( 40.81%)d99.99( 58.83%) 165. (0.00000) RY*(15) C 6 s( 85.20%)p 0.14( 12.14%)d 0.03( 2.66%) 166. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 90.86%)d 0.10( 9.14%) 167. (0.00000) RY*(17) C 6 s( 0.00%)p 1.00( 18.49%)d 4.41( 81.51%) 168. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 1.56%)d63.04( 98.44%) 169. (0.00000) RY*(19) C 6 s( 0.00%)p 1.00( 89.74%)d 0.11( 10.26%) 170. (0.00000) RY*(20) C 6 s( 5.24%)p13.78( 72.15%)d 4.32( 22.61%) 171. (0.00000) RY*(21) C 6 s( 29.32%)p 0.23( 6.60%)d 2.19( 64.08%) 172. (0.00000) RY*(22) C 6 s( 1.01%)p 5.42( 5.47%)d92.63( 93.52%) 173. (0.00620) RY*( 1) C 7 s( 0.40%)p99.99( 89.49%)d25.16( 10.11%) 0.0000 -0.0214 0.0475 -0.0359 0.0030 0.0284 -0.8357 0.0595 -0.0214 0.0170 -0.4330 0.0543 -0.0318 -0.0000 -0.0000 -0.0000 -0.0000 0.0833 -0.2428 -0.0000 -0.0000 -0.0000 -0.0000 0.0635 -0.1702 0.0438 -0.0152 174. (0.00227) RY*( 2) C 7 s( 0.10%)p99.99( 98.87%)d10.89( 1.04%) 0.0000 -0.0006 -0.0212 0.0037 0.0222 -0.0206 -0.4514 0.0278 0.0902 0.0428 0.8541 -0.0426 -0.2060 0.0000 0.0000 0.0000 0.0000 -0.0623 0.0547 0.0000 0.0000 0.0000 0.0000 0.0459 -0.0338 -0.0163 0.0019 175. (0.00078) RY*( 3) C 7 s( 35.42%)p 0.43( 15.29%)d 1.39( 49.28%) 0.0000 0.0057 0.5885 -0.0817 0.0345 -0.0085 -0.0684 -0.2091 0.1306 -0.0026 -0.0961 0.2685 -0.0779 0.0000 0.0000 0.0000 0.0000 -0.5169 0.4298 0.0000 0.0000 0.0000 0.0000 -0.1318 -0.1217 0.0652 -0.0666 176. (0.00063) RY*( 4) C 7 s( 0.00%)p 1.00( 53.17%)d 0.88( 46.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0190 0.7058 0.1369 0.1205 0.0000 0.0000 0.4846 0.1035 -0.2901 -0.3722 0.0000 0.0000 0.0000 0.0000 177. (0.00060) RY*( 5) C 7 s( 8.90%)p 3.96( 35.23%)d 6.28( 55.87%) -0.0000 0.0032 0.2887 -0.0728 -0.0193 -0.0007 -0.1267 0.2268 -0.0029 -0.0018 -0.0040 -0.5068 0.1669 -0.0000 -0.0000 -0.0000 -0.0000 -0.1151 -0.1110 -0.0000 -0.0000 -0.0000 -0.0000 -0.4828 0.5463 0.0318 -0.0245 178. (0.00043) RY*( 6) C 7 s( 0.00%)p 1.00( 14.98%)d 5.68( 85.02%) 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 0.0075 0.3847 0.0205 0.0368 0.0000 0.0000 0.1764 -0.4158 0.7560 0.2733 0.0000 0.0000 0.0000 0.0000 179. (0.00021) RY*( 7) C 7 s( 50.43%)p 0.28( 14.12%)d 0.70( 35.46%) 0.0000 -0.0015 0.6466 0.2803 -0.0872 -0.0203 0.1492 0.0758 0.3140 -0.0070 0.1067 0.0465 0.0242 0.0000 0.0000 0.0000 0.0000 0.3906 -0.3778 0.0000 0.0000 0.0000 0.0000 0.0949 -0.1657 -0.1317 0.0740 180. (0.00013) RY*( 8) C 7 s( 40.00%)p 0.13( 5.04%)d 1.37( 54.96%) 0.0000 -0.0190 -0.2295 0.5863 0.0578 0.0242 -0.0139 0.1669 0.1104 0.0094 -0.0518 0.0815 0.0109 -0.0000 -0.0000 -0.0000 -0.0000 -0.4756 -0.1785 -0.0000 -0.0000 -0.0000 -0.0000 -0.2250 -0.1023 -0.4724 0.0856 181. (0.00005) RY*( 9) C 7 s( 0.54%)p99.99( 89.54%)d18.24( 9.92%) 182. (0.00005) RY*(10) C 7 s( 0.00%)p 1.00( 34.77%)d 1.88( 65.23%) 183. (0.00005) RY*(11) C 7 s( 13.82%)p 0.54( 7.46%)d 5.69( 78.72%) 184. (0.00004) RY*(12) C 7 s( 6.05%)p 8.68( 52.56%)d 6.84( 41.39%) 185. (0.00002) RY*(13) C 7 s( 10.46%)p 6.37( 66.65%)d 2.19( 22.90%) 186. (0.00000) RY*(14) C 7 s( 34.28%)p 0.34( 11.55%)d 1.58( 54.16%) 187. (0.00000) RY*(15) C 7 s( 0.00%)p 1.00( 10.95%)d 8.14( 89.05%) 188. (0.00000) RY*(16) C 7 s( 0.00%)p 1.00( 1.86%)d52.83( 98.14%) 189. (0.00001) RY*(17) C 7 s( 0.92%)p49.86( 45.68%)d58.29( 53.40%) 190. (0.00000) RY*(18) C 7 s( 0.00%)p 1.00( 85.96%)d 0.16( 14.04%) 191. (0.00000) RY*(19) C 7 s( 3.48%)p17.14( 59.70%)d10.57( 36.82%) 192. (0.00000) RY*(20) C 7 s( 0.00%)p 1.00( 98.35%)d 0.02( 1.65%) 193. (0.00000) RY*(21) C 7 s( 93.60%)p 0.04( 4.17%)d 0.02( 2.24%) 194. (0.00000) RY*(22) C 7 s( 1.71%)p 2.81( 4.81%)d54.53( 93.48%) 195. (0.00636) RY*( 1) C 8 s( 0.15%)p99.99( 89.82%)d67.21( 10.03%) -0.0000 0.0165 0.0344 0.0016 -0.0055 -0.0290 0.5988 -0.0768 0.0494 0.0011 -0.7260 -0.0067 0.0583 -0.0000 -0.0000 -0.0000 -0.0000 0.1294 -0.2482 -0.0000 -0.0000 -0.0000 -0.0000 -0.0787 0.1072 -0.0612 0.0217 196. (0.00290) RY*( 2) C 8 s( 0.41%)p99.99( 97.32%)d 5.60( 2.28%) -0.0000 -0.0117 0.0563 0.0251 0.0116 -0.0185 -0.7210 0.1235 -0.0012 -0.0360 -0.6392 0.1338 0.0995 -0.0000 -0.0000 -0.0000 -0.0000 -0.0428 0.1224 -0.0000 -0.0000 -0.0000 -0.0000 -0.0386 0.0527 0.0389 -0.0122 197. (0.00094) RY*( 3) C 8 s( 56.54%)p 0.11( 6.00%)d 0.66( 37.46%) 0.0000 0.0031 0.7516 0.0108 0.0178 -0.0057 -0.1102 0.0217 0.0279 0.0219 0.1374 0.0530 -0.1562 0.0000 0.0000 0.0000 0.0000 0.4987 -0.2127 0.0000 0.0000 0.0000 0.0000 -0.2159 0.1732 0.0383 -0.0513 198. (0.00094) RY*( 4) C 8 s( 0.00%)p 1.00( 92.05%)d 0.09( 7.95%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0150 0.9413 0.1310 0.1307 0.0000 0.0000 0.1404 -0.0666 -0.2190 -0.0858 0.0000 0.0000 0.0000 0.0000 199. (0.00050) RY*( 5) C 8 s( 10.38%)p 5.04( 52.29%)d 3.60( 37.33%) 0.0000 -0.0013 0.3146 0.0638 -0.0271 -0.0005 0.2268 0.1691 -0.0715 0.0232 -0.0201 0.6235 -0.2192 -0.0000 -0.0000 -0.0000 -0.0000 -0.3044 0.3998 -0.0000 -0.0000 -0.0000 -0.0000 0.2215 0.1169 -0.2132 0.1124 200. (0.00032) RY*( 6) C 8 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0069 -0.0192 0.0149 -0.0852 0.0000 0.0000 0.7555 0.0087 0.1062 0.6403 0.0000 0.0000 0.0000 0.0000 201. (0.00023) RY*( 7) C 8 s( 0.00%)p 1.00( 20.08%)d 3.98( 79.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0134 0.2852 -0.3398 0.0621 0.0000 0.0000 -0.2069 0.4315 0.7420 0.1401 0.0000 0.0000 0.0000 0.0000 202. (0.00024) RY*( 8) C 8 s( 6.64%)p 6.76( 44.83%)d 7.31( 48.54%) 0.0000 0.0161 0.1778 -0.1611 -0.0922 -0.0095 -0.0154 -0.1729 0.5025 0.0160 0.0211 0.2663 0.3064 0.0000 0.0000 0.0000 0.0000 -0.0558 -0.2387 0.0000 0.0000 0.0000 0.0000 0.4958 -0.2603 0.3194 -0.0987 203. (0.00008) RY*( 9) C 8 s( 17.29%)p 2.54( 43.87%)d 2.25( 38.83%) 204. (0.00009) RY*(10) C 8 s( 54.29%)p 0.40( 21.77%)d 0.44( 23.93%) 205. (0.00004) RY*(11) C 8 s( 4.46%)p 5.25( 23.41%)d16.17( 72.13%) 206. (0.00003) RY*(12) C 8 s( 6.65%)p 4.68( 31.10%)d 9.37( 62.26%) 207. (0.00003) RY*(13) C 8 s( 16.15%)p 4.70( 75.94%)d 0.49( 7.91%) 208. (0.00001) RY*(14) C 8 s( 20.81%)p 0.52( 10.82%)d 3.29( 68.37%) 209. (0.00000) RY*(15) C 8 s( 3.45%)p15.03( 51.81%)d12.98( 44.74%) 210. (0.00000) RY*(16) C 8 s( 0.00%)p 1.00( 24.39%)d 3.10( 75.61%) 211. (0.00000) RY*(17) C 8 s( 90.21%)p 0.05( 4.50%)d 0.06( 5.29%) 212. (0.00001) RY*(18) C 8 s( 0.00%)p 1.00( 1.97%)d49.69( 98.03%) 213. (0.00000) RY*(19) C 8 s( 0.00%)p 1.00( 61.76%)d 0.62( 38.24%) 214. (0.00000) RY*(20) C 8 s( 0.00%)p 1.00( 98.99%)d 0.01( 1.01%) 215. (0.00001) RY*(21) C 8 s( 11.73%)p 3.78( 44.33%)d 3.75( 43.94%) 216. (0.00000) RY*(22) C 8 s( 0.97%)p 2.44( 2.36%)d99.93( 96.67%) 217. (0.00735) RY*( 1) C 9 s( 1.39%)p69.89( 96.98%)d 1.17( 1.63%) 0.0000 0.0514 0.1045 0.0051 -0.0168 0.0163 0.4414 -0.0468 -0.0196 -0.0225 -0.8757 -0.0393 0.0566 -0.0000 -0.0000 -0.0000 -0.0000 -0.0574 -0.0245 0.0000 -0.0000 -0.0000 -0.0000 -0.0624 0.0897 -0.0215 0.0005 218. (0.00335) RY*( 2) C 9 s( 2.40%)p38.05( 91.47%)d 2.55( 6.12%) -0.0000 -0.0048 0.1548 0.0084 0.0009 -0.0104 0.8347 -0.1776 0.0240 -0.0061 0.4283 0.0113 0.0463 -0.0000 0.0000 0.0000 0.0000 0.1553 -0.1400 0.0000 -0.0000 -0.0000 -0.0000 0.1040 -0.0811 0.0000 -0.0110 219. (0.00218) RY*( 3) C 9 s( 7.15%)p 2.95( 21.10%)d10.04( 71.75%) 0.0000 0.0110 0.1876 0.1899 -0.0088 0.0119 0.0661 0.2488 -0.1050 -0.0184 0.0275 -0.3498 0.1006 0.0000 0.0000 0.0000 0.0000 -0.3059 0.2410 -0.0000 0.0000 0.0000 0.0000 -0.0327 -0.4642 0.4260 0.4096 220. (0.00151) RY*( 4) C 9 s( 0.00%)p 1.00( 12.40%)d 7.07( 87.60%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0097 -0.2997 -0.1712 -0.0688 0.0000 -0.0000 0.0306 0.1658 0.9186 -0.0618 -0.0000 0.0000 -0.0000 -0.0000 221. (0.00068) RY*( 5) C 9 s( 20.91%)p 0.52( 10.84%)d 3.26( 68.25%) 0.0000 0.0043 0.4546 0.0198 0.0451 0.0033 -0.0613 0.1446 -0.1136 -0.0102 0.0041 0.2659 -0.0047 0.0000 0.0000 0.0000 0.0000 0.1717 0.1740 -0.0000 0.0000 0.0000 0.0000 0.4546 0.5181 0.2607 0.2821 222. (0.00062) RY*( 6) C 9 s( 11.88%)p 3.72( 44.20%)d 3.70( 43.92%) -0.0000 0.0078 0.3409 -0.0460 0.0197 -0.0071 -0.2322 -0.3863 0.4631 -0.0165 -0.0506 -0.0212 0.1450 0.0000 0.0000 0.0000 0.0000 -0.1298 -0.5910 -0.0000 0.0000 0.0000 0.0000 0.0727 -0.1036 0.1763 0.1612 223. (0.00055) RY*( 7) C 9 s( 0.00%)p 1.00( 1.54%)d64.08( 98.46%) -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0097 0.1118 0.0009 -0.0526 -0.0000 0.0000 0.9337 -0.3187 0.0648 0.0837 0.0000 -0.0000 0.0000 0.0000 224. (0.00044) RY*( 8) C 9 s( 2.92%)p 3.77( 11.02%)d29.46( 86.06%) 0.0000 -0.0088 -0.1056 0.1314 0.0265 0.0078 0.1079 -0.0360 -0.0972 0.0062 0.1278 -0.1387 -0.2283 0.0000 0.0000 0.0000 0.0000 -0.7981 -0.1456 -0.0000 0.0000 0.0000 0.0000 0.1457 0.4087 -0.1181 -0.0159 225. (0.00032) RY*( 9) C 9 s( 0.00%)p 1.00( 83.42%)d 0.20( 16.58%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0158 0.8915 -0.0102 0.1976 -0.0000 0.0000 -0.0960 -0.0125 0.2911 -0.2678 -0.0000 0.0000 -0.0000 -0.0000 226. (0.00032) RY*(10) C 9 s( 49.40%)p 0.36( 18.00%)d 0.66( 32.61%) 0.0000 -0.0139 0.6625 -0.2035 -0.1162 0.0087 -0.0354 0.3766 0.1183 -0.0103 0.0654 -0.1300 0.0388 0.0000 -0.0000 -0.0000 -0.0000 -0.1427 0.0773 -0.0000 0.0000 0.0000 0.0000 -0.1139 -0.0665 -0.3935 -0.3570 227. (0.00012) RY*(11) C 9 s( 5.48%)p 1.73( 9.45%)d15.54( 85.08%) -0.0000 0.0053 0.1686 -0.1381 0.0851 -0.0016 0.0482 -0.0967 -0.0561 0.0256 0.1171 0.2407 -0.0858 -0.0000 -0.0000 -0.0000 -0.0000 -0.0797 0.0513 0.0000 -0.0000 -0.0000 -0.0000 -0.8276 0.2766 0.2359 0.1573 228. (0.00009) RY*(12) C 9 s( 0.00%)p 1.00( 6.33%)d14.80( 93.67%) 229. (0.00006) RY*(13) C 9 s( 12.40%)p 5.87( 72.82%)d 1.19( 14.78%) 230. (0.00006) RY*(14) C 9 s( 21.15%)p 3.09( 65.24%)d 0.64( 13.62%) 231. (0.00002) RY*(15) C 9 s( 10.81%)p 3.56( 38.52%)d 4.69( 50.67%) 232. (0.00002) RY*(16) C 9 s( 4.01%)p20.75( 83.12%)d 3.21( 12.87%) 233. (0.00003) RY*(17) C 9 s( 54.66%)p 0.49( 26.67%)d 0.34( 18.67%) 234. (0.00001) RY*(18) C 9 s( 90.00%)p 0.07( 6.16%)d 0.04( 3.84%) 235. (0.00000) RY*(19) C 9 s( 5.76%)p 0.75( 4.34%)d15.61( 89.90%) 236. (0.00001) RY*(20) C 9 s( 0.00%)p 1.00( 96.04%)d 0.04( 3.96%) 237. (0.00000) RY*(21) C 9 s( 0.00%)p 1.00( 1.93%)d50.81( 98.07%) 238. (0.00000) RY*(22) C 9 s( 0.00%)p 1.00( 98.40%)d 0.02( 1.60%) 239. (0.00221) RY*( 1) O 10 s( 0.00%)p 1.00( 93.78%)d 0.07( 6.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0155 0.9642 -0.0841 0.0292 0.0000 0.0000 -0.1170 0.0278 -0.1941 -0.1003 0.0000 0.0000 0.0000 0.0000 240. (0.00215) RY*( 2) O 10 s( 10.28%)p 8.49( 87.35%)d 0.23( 2.36%) 0.0000 0.0049 0.3088 0.0863 0.0037 0.0025 -0.9243 0.1149 0.0382 -0.0081 0.0573 0.0169 0.0295 -0.0000 -0.0000 -0.0000 -0.0000 0.0534 0.1396 -0.0000 -0.0000 -0.0000 -0.0000 0.0119 -0.0062 0.0270 -0.0197 241. (0.00090) RY*( 3) O 10 s( 51.99%)p 0.79( 41.25%)d 0.13( 6.77%) -0.0000 -0.0023 0.7000 0.1726 0.0009 0.0125 0.2722 -0.0780 0.0446 -0.0000 0.5734 0.0304 0.0206 0.0000 0.0000 0.0000 0.0000 -0.1022 -0.0112 0.0000 0.0000 0.0000 0.0000 -0.2046 0.0331 0.1184 -0.0109 242. (0.00026) RY*( 4) O 10 s( 8.26%)p 3.87( 32.02%)d 7.23( 59.72%) 0.0000 0.0137 0.2707 0.0958 0.0042 -0.0002 0.0257 -0.1341 0.1086 -0.0363 -0.5358 0.0355 0.0092 -0.0000 -0.0000 -0.0000 -0.0000 -0.7622 0.0811 -0.0000 -0.0000 -0.0000 -0.0000 0.0236 -0.0637 0.0667 0.0260 243. (0.00021) RY*( 5) O 10 s( 6.07%)p 6.20( 37.68%)d 9.26( 56.25%) 0.0000 -0.0169 0.2077 0.1281 -0.0295 -0.0201 0.0510 0.0345 0.0006 -0.0302 -0.3561 -0.4936 -0.0344 -0.0000 -0.0000 -0.0000 -0.0000 0.2612 0.0229 -0.0000 -0.0000 -0.0000 -0.0000 -0.5660 0.0480 -0.4074 0.0718 244. (0.00010) RY*( 6) O 10 s( 0.00%)p 1.00( 2.11%)d46.38( 97.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0277 0.1304 0.0526 0.0239 0.0000 0.0000 0.9533 -0.2000 0.0969 -0.1438 0.0000 0.0000 0.0000 0.0000 245. (0.00009) RY*( 7) O 10 s( 15.21%)p 4.23( 64.29%)d 1.35( 20.50%) 246. (0.00005) RY*( 8) O 10 s( 6.62%)p 9.10( 60.22%)d 5.01( 33.16%) 247. (0.00003) RY*( 9) O 10 s( 0.00%)p 1.00( 78.20%)d 0.28( 21.80%) 248. (0.00003) RY*(10) O 10 s( 19.93%)p 1.29( 25.71%)d 2.73( 54.36%) 249. (0.00002) RY*(11) O 10 s( 14.07%)p 4.28( 60.24%)d 1.83( 25.69%) 250. (0.00001) RY*(12) O 10 s( 4.76%)p16.20( 77.03%)d 3.83( 18.22%) 251. (0.00001) RY*(13) O 10 s( 62.74%)p 0.29( 18.23%)d 0.30( 19.04%) 252. (0.00000) RY*(14) O 10 s( 0.15%)p37.73( 5.69%)d99.99( 94.16%) 253. (0.00000) RY*(15) O 10 s( 0.13%)p99.99( 90.01%)d76.19( 9.86%) 254. (0.00000) RY*(16) O 10 s( 0.00%)p 1.00( 0.18%)d99.99( 99.82%) 255. (0.00000) RY*(17) O 10 s( 0.00%)p 1.00( 23.80%)d 3.20( 76.20%) 256. (0.00000) RY*(18) O 10 s( 0.00%)p 1.00( 2.28%)d42.89( 97.72%) 257. (0.00000) RY*(19) O 10 s( 99.79%)p 0.00( 0.12%)d 0.00( 0.08%) 258. (0.00000) RY*(20) O 10 s( 0.05%)p 5.23( 0.24%)d99.99( 99.72%) 259. (0.00000) RY*(21) O 10 s( 0.00%)p 1.00( 99.85%)d 0.00( 0.15%) 260. (0.00000) RY*(22) O 10 s( 0.01%)p 1.00( 0.66%)d99.99( 99.33%) 261. (0.00169) RY*( 1) H 11 s( 94.73%)p 0.06( 5.27%) -0.0114 0.9731 -0.0127 0.1125 0.2001 0.0000 262. (0.00060) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 263. (0.00027) RY*( 3) H 11 s( 20.81%)p 3.80( 79.19%) -0.0080 0.1229 0.4393 0.3997 -0.7950 -0.0000 264. (0.00016) RY*( 4) H 11 s( 20.61%)p 3.85( 79.39%) 0.0213 0.1436 0.4301 -0.8728 -0.1792 -0.0000 265. (0.00003) RY*( 5) H 11 s( 63.91%)p 0.56( 36.09%) 266. (0.00086) RY*( 1) H 12 s( 99.54%)p 0.00( 0.46%) -0.0015 0.9977 0.0003 -0.0521 -0.0432 0.0000 267. (0.00022) RY*( 2) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 268. (0.00017) RY*( 3) H 12 s( 88.07%)p 0.14( 11.93%) 0.0063 0.0052 0.9384 0.2765 -0.2071 0.0000 269. (0.00004) RY*( 4) H 12 s( 4.17%)p22.98( 95.83%) 270. (0.00004) RY*( 5) H 12 s( 8.27%)p11.10( 91.73%) 271. (0.00049) RY*( 1) H 13 s( 97.99%)p 0.02( 2.01%) 0.0034 0.9898 0.0115 0.1161 0.0811 0.0000 272. (0.00019) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 273. (0.00016) RY*( 3) H 13 s( 93.39%)p 0.07( 6.61%) 0.0043 -0.0469 0.9652 0.2409 0.0901 0.0000 274. (0.00004) RY*( 4) H 13 s( 1.38%)p71.63( 98.62%) 275. (0.00005) RY*( 5) H 13 s( 7.29%)p12.73( 92.71%) 276. (0.00050) RY*( 1) H 14 s( 97.67%)p 0.02( 2.33%) 0.0034 0.9882 0.0108 0.0281 0.1500 0.0000 277. (0.00022) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 278. (0.00016) RY*( 3) H 14 s( 95.31%)p 0.05( 4.69%) 0.0033 -0.0422 0.9753 -0.0333 0.2141 0.0000 279. (0.00005) RY*( 4) H 14 s( 0.19%)p99.99( 99.81%) 280. (0.00003) RY*( 5) H 14 s( 6.87%)p13.55( 93.13%) 281. (0.00081) RY*( 1) H 15 s( 97.80%)p 0.02( 2.20%) -0.0027 0.9889 -0.0030 0.1145 0.0941 0.0000 282. (0.00019) RY*( 2) H 15 s( 86.24%)p 0.16( 13.76%) 0.0070 0.0178 0.9285 -0.3039 0.2127 0.0000 283. (0.00019) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 284. (0.00007) RY*( 4) H 15 s( 3.31%)p29.18( 96.69%) 285. (0.00003) RY*( 5) H 15 s( 12.68%)p 6.88( 87.32%) 286. (0.00246) RY*( 1) O 16 s( 6.32%)p13.97( 88.20%)d 0.87( 5.48%) -0.0000 -0.0013 0.2418 -0.0685 -0.0018 0.0086 -0.5430 -0.1164 -0.0344 0.0182 -0.7552 0.0110 0.0408 -0.0000 -0.0000 -0.0000 -0.0000 -0.1222 0.1002 -0.0000 -0.0000 -0.0000 -0.0000 -0.1083 0.1336 -0.0118 0.0107 287. (0.00120) RY*( 2) O 16 s( 0.00%)p 1.00( 93.08%)d 0.07( 6.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 0.9620 0.0679 0.0280 0.0000 0.0000 0.1431 -0.1708 -0.0926 0.1046 0.0000 0.0000 0.0000 0.0000 288. (0.00046) RY*( 3) O 16 s( 28.60%)p 2.40( 68.54%)d 0.10( 2.85%) -0.0000 -0.0018 -0.3225 0.4266 -0.0062 0.0034 -0.7125 0.1191 0.1661 0.0028 0.3303 0.0327 -0.1606 -0.0000 -0.0000 -0.0000 -0.0000 0.1143 -0.0221 -0.0000 -0.0000 -0.0000 -0.0000 -0.1168 -0.0042 0.0366 0.0006 289. (0.00027) RY*( 4) O 16 s( 55.13%)p 0.74( 40.98%)d 0.07( 3.90%) 0.0000 0.0016 0.7408 -0.0500 -0.0063 0.0164 -0.1766 -0.1178 -0.1397 -0.0030 0.3901 0.4361 -0.0506 0.0000 0.0000 0.0000 0.0000 0.0322 0.0089 0.0000 0.0000 0.0000 0.0000 -0.0944 -0.0778 0.1502 -0.0184 290. (0.00023) RY*( 5) O 16 s( 1.61%)p 6.10( 9.84%)d54.86( 88.55%) 0.0000 0.0003 0.0175 0.1258 -0.0037 -0.0240 -0.0842 -0.1457 -0.1072 -0.0439 -0.1668 0.1483 -0.0793 0.0000 0.0000 0.0000 0.0000 0.4608 -0.1395 0.0000 0.0000 0.0000 0.0000 0.7460 -0.2735 -0.1352 0.0629 291. (0.00019) RY*( 6) O 16 s( 0.00%)p 1.00( 7.96%)d11.57( 92.04%) 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 -0.0096 -0.0407 0.2677 -0.0784 0.0000 0.0000 0.6025 -0.1190 0.7193 -0.1606 0.0000 0.0000 0.0000 0.0000 292. (0.00013) RY*( 7) O 16 s( 3.70%)p 6.50( 24.06%)d19.52( 72.24%) 0.0000 0.0225 0.0276 0.1890 0.0034 0.0615 0.2656 -0.0651 0.2402 -0.0286 -0.2513 0.1272 -0.1557 0.0000 0.0000 0.0000 0.0000 0.6796 0.0200 0.0000 0.0000 0.0000 0.0000 -0.4686 -0.0123 0.1935 0.0543 293. (0.00006) RY*( 8) O 16 s( 28.80%)p 2.29( 65.81%)d 0.19( 5.39%) 294. (0.00005) RY*( 9) O 16 s( 11.07%)p 5.50( 60.92%)d 2.53( 28.01%) 295. (0.00004) RY*(10) O 16 s( 0.00%)p 1.00( 86.90%)d 0.15( 13.10%) 296. (0.00003) RY*(11) O 16 s( 10.32%)p 3.89( 40.12%)d 4.80( 49.56%) 297. (0.00000) RY*(12) O 16 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.38%) 298. (0.00000) RY*(13) O 16 s( 99.97%)p 0.00( 0.02%)d 0.00( 0.01%) 299. (0.00000) RY*(14) O 16 s( 0.39%)p 4.59( 1.78%)d99.99( 97.83%) 300. (0.00000) RY*(15) O 16 s( 0.00%)p 1.00( 5.01%)d18.95( 94.99%) 301. (0.00000) RY*(16) O 16 s( 0.00%)p 1.00( 5.85%)d16.08( 94.15%) 302. (0.00000) RY*(17) O 16 s( 11.14%)p 7.91( 88.11%)d 0.07( 0.75%) 303. (0.00000) RY*(18) O 16 s( 0.00%)p 1.00( 1.97%)d49.89( 98.03%) 304. (0.00001) RY*(19) O 16 s( 4.35%)p15.25( 66.39%)d 6.72( 29.25%) 305. (0.00000) RY*(20) O 16 s( 0.22%)p 9.02( 1.97%)d99.99( 97.81%) 306. (0.00001) RY*(21) O 16 s( 38.41%)p 1.13( 43.30%)d 0.48( 18.29%) 307. (0.00000) RY*(22) O 16 s( 0.00%)p 1.00( 0.90%)d99.99( 99.10%) 308. (0.00031) RY*( 1) H 17 s( 99.93%)p 0.00( 0.07%) -0.0006 0.9996 -0.0067 0.0260 0.0085 0.0000 309. (0.00017) RY*( 2) H 17 s( 77.43%)p 0.29( 22.57%) -0.0060 0.0158 0.8798 -0.4392 0.1811 0.0000 310. (0.00010) RY*( 3) H 17 s( 0.00%)p 1.00(100.00%) 311. (0.00007) RY*( 4) H 17 s( 18.79%)p 4.32( 81.21%) 312. (0.00004) RY*( 5) H 17 s( 3.91%)p24.61( 96.09%) 313. (0.00094) RY*( 1) H 18 s( 98.10%)p 0.02( 1.90%) -0.0013 0.9904 0.0010 0.0809 0.0023 0.1118 314. (0.00024) RY*( 2) H 18 s( 58.41%)p 0.71( 41.59%) -0.0023 -0.0158 0.7641 0.0407 -0.6331 0.1159 315. (0.00010) RY*( 3) H 18 s( 40.71%)p 1.46( 59.29%) 316. (0.00010) RY*( 4) H 18 s( 2.74%)p35.53( 97.26%) -0.0112 0.1351 0.0948 -0.4370 -0.0782 -0.8807 317. (0.00003) RY*( 5) H 18 s( 0.09%)p99.99( 99.91%) 318. (0.00094) RY*( 1) H 19 s( 98.10%)p 0.02( 1.90%) -0.0013 0.9904 0.0010 0.0809 0.0023 -0.1118 319. (0.00024) RY*( 2) H 19 s( 58.41%)p 0.71( 41.59%) -0.0023 -0.0158 0.7641 0.0407 -0.6331 -0.1159 320. (0.00010) RY*( 3) H 19 s( 40.71%)p 1.46( 59.29%) 321. (0.00010) RY*( 4) H 19 s( 2.74%)p35.53( 97.26%) -0.0112 0.1351 0.0948 -0.4370 -0.0782 0.8807 322. (0.00003) RY*( 5) H 19 s( 0.09%)p99.99( 99.91%) 323. (0.01868) BD*( 1) C 1 - O 2 ( 69.96%) 0.8364* C 1 s( 20.82%)p 3.79( 78.97%)d 0.01( 0.21%) 0.0001 0.4542 -0.0442 0.0000 -0.0010 0.7755 -0.0573 -0.0009 -0.0034 0.4300 -0.0016 -0.0090 0.0006 0.0000 -0.0000 -0.0000 0.0000 0.0311 0.0070 -0.0000 -0.0000 0.0000 -0.0000 0.0214 0.0054 -0.0238 -0.0031 ( 30.04%) -0.5481* O 2 s( 28.87%)p 2.46( 71.07%)d 0.00( 0.07%) -0.0001 0.5368 -0.0215 -0.0006 -0.0001 -0.7479 -0.0055 0.0105 0.0026 -0.3876 0.0291 -0.0020 -0.0020 0.0000 0.0000 0.0000 0.0000 0.0076 0.0026 0.0000 0.0000 0.0000 0.0000 0.0192 0.0027 -0.0156 0.0006 324. (0.00851) BD*( 1) C 1 - H 17 ( 40.58%) 0.6370* C 1 s( 25.77%)p 2.88( 74.17%)d 0.00( 0.06%) -0.0001 0.5077 -0.0006 0.0024 0.0004 0.1716 0.0048 -0.0023 -0.0001 -0.8439 -0.0097 0.0003 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0107 -0.0045 0.0000 0.0000 -0.0000 0.0000 -0.0193 -0.0016 -0.0085 -0.0053 ( 59.42%) -0.7708* H 17 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0005 -0.0001 -0.0042 0.0233 -0.0000 325. (0.01248) BD*( 1) C 1 - H 18 ( 40.09%) 0.6332* C 1 s( 26.79%)p 2.73( 73.15%)d 0.00( 0.06%) -0.0000 -0.5175 -0.0110 0.0012 -0.0000 0.4258 -0.0068 0.0023 -0.0010 -0.2246 -0.0083 0.0044 -0.0027 -0.7068 -0.0101 -0.0034 -0.0009 0.0082 -0.0000 0.0158 0.0035 -0.0076 -0.0046 -0.0015 -0.0002 -0.0128 -0.0041 ( 59.91%) -0.7740* H 18 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0023 0.0003 -0.0119 0.0065 0.0177 326. (0.01248) BD*( 1) C 1 - H 19 ( 40.09%) 0.6332* C 1 s( 26.79%)p 2.73( 73.15%)d 0.00( 0.06%) -0.0000 -0.5175 -0.0110 0.0012 -0.0000 0.4258 -0.0068 0.0023 -0.0010 -0.2246 -0.0083 0.0044 -0.0027 0.7068 0.0101 0.0034 0.0009 0.0082 -0.0000 -0.0158 -0.0035 0.0076 0.0046 -0.0015 -0.0002 -0.0128 -0.0041 ( 59.91%) -0.7740* H 19 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0023 0.0003 -0.0119 0.0065 -0.0177 327. (0.11298) BD*( 1) O 2 - C 3 ( 30.36%) 0.5510* O 2 s( 32.24%)p 2.10( 67.69%)d 0.00( 0.07%) 0.0001 -0.5678 0.0021 0.0013 0.0001 0.0195 0.0041 0.0014 -0.0017 -0.8224 0.0147 0.0006 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0097 0.0009 -0.0000 -0.0000 -0.0000 -0.0000 0.0194 0.0047 0.0150 0.0010 ( 69.64%) -0.8345* C 3 s( 26.16%)p 2.81( 73.64%)d 0.01( 0.19%) 0.0001 -0.5115 0.0050 0.0010 0.0026 0.0596 0.0135 0.0014 -0.0063 0.8553 -0.0289 -0.0058 0.0134 -0.0000 -0.0000 -0.0000 -0.0000 0.0023 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0376 -0.0113 0.0185 -0.0055 328. (0.06183) BD*( 1) C 3 - C 4 ( 51.55%) 0.7180* C 3 s( 39.79%)p 1.51( 60.17%)d 0.00( 0.05%) -0.0001 0.6304 0.0231 0.0022 0.0012 0.7025 0.0250 -0.0110 -0.0012 0.3273 0.0151 -0.0045 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0108 -0.0063 0.0000 0.0000 0.0000 0.0000 0.0141 -0.0043 -0.0001 0.0086 ( 48.45%) -0.6961* C 4 s( 30.00%)p 2.33( 69.92%)d 0.00( 0.07%) 0.0001 0.5477 0.0050 0.0012 -0.0004 -0.7446 -0.0026 0.0043 0.0023 -0.3803 -0.0053 0.0024 0.0005 0.0000 0.0000 0.0000 0.0000 0.0153 0.0102 0.0000 0.0000 0.0000 0.0000 0.0071 0.0091 -0.0162 -0.0025 329. (0.01619) BD*( 1) C 3 - O 16 ( 65.10%) 0.8068* C 3 s( 33.97%)p 1.94( 65.94%)d 0.00( 0.09%) 0.0001 0.5820 -0.0301 -0.0031 -0.0005 -0.7067 0.0532 0.0091 0.0028 0.3955 -0.0264 -0.0050 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0201 0.0096 0.0000 0.0000 0.0000 0.0000 0.0128 -0.0048 -0.0138 0.0058 ( 34.90%) -0.5908* O 16 s( 41.64%)p 1.39( 57.82%)d 0.01( 0.53%) 0.0000 0.6452 -0.0100 -0.0049 -0.0001 0.6595 -0.0108 0.0037 -0.0024 -0.3784 0.0072 -0.0005 0.0012 0.0000 0.0000 0.0000 0.0000 -0.0560 -0.0038 0.0000 0.0000 0.0000 0.0000 0.0291 0.0024 -0.0363 -0.0024 330. (0.26440) BD*( 2) C 3 - O 16 ( 70.30%) 0.8384* 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 0.0222 0.0254 -0.0141 0.0000 0.0000 -0.0361 -0.0030 0.0177 -0.0033 0.0000 0.0000 0.0000 0.0000 ( 29.70%) -0.5450* O 16 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 -0.0099 0.0041 -0.0020 0.0000 0.0000 0.0530 0.0011 -0.0332 -0.0003 0.0000 0.0000 0.0000 0.0000 331. (0.01940) BD*( 1) C 4 - C 5 ( 48.14%) 0.6938* C 4 s( 35.15%)p 1.84( 64.77%)d 0.00( 0.09%) 0.0003 -0.5928 0.0084 0.0016 0.0006 -0.0256 -0.0126 0.0006 -0.0014 -0.8042 0.0099 0.0068 -0.0016 -0.0000 -0.0000 -0.0000 -0.0000 -0.0022 -0.0012 -0.0000 -0.0000 -0.0000 -0.0000 0.0063 0.0148 0.0242 0.0009 ( 51.86%) -0.7202* C 5 s( 34.36%)p 1.91( 65.52%)d 0.00( 0.12%) -0.0001 -0.5861 0.0084 0.0022 -0.0008 0.0381 -0.0244 -0.0004 -0.0018 0.8080 -0.0082 -0.0150 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 0.0046 -0.0018 -0.0000 -0.0000 -0.0000 -0.0000 0.0160 0.0115 0.0277 -0.0047 332. (0.03585) BD*( 1) C 4 - C 9 ( 49.05%) 0.7004* C 4 s( 34.71%)p 1.88( 65.20%)d 0.00( 0.09%) 0.0001 -0.5891 0.0016 0.0001 -0.0010 -0.6663 -0.0046 0.0069 -0.0013 0.4559 -0.0131 -0.0033 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0110 0.0135 -0.0000 -0.0000 -0.0000 -0.0000 -0.0066 -0.0060 0.0233 0.0018 ( 50.95%) -0.7138* C 9 s( 37.57%)p 1.66( 62.38%)d 0.00( 0.05%) -0.0000 -0.6129 -0.0087 -0.0003 -0.0006 0.7146 0.0062 -0.0105 -0.0020 -0.3359 -0.0111 0.0074 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0107 -0.0094 -0.0000 -0.0000 -0.0000 -0.0000 -0.0117 0.0042 0.0119 0.0017 333. (0.43262) BD*( 2) C 4 - C 9 ( 41.53%) 0.6444* 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 -0.0084 -0.0152 -0.0024 0.0000 0.0000 -0.0033 -0.0070 0.0093 -0.0009 -0.0000 -0.0000 -0.0000 0.0000 ( 58.47%) -0.7647* C 9 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.9994 -0.0101 -0.0209 -0.0073 -0.0000 0.0000 0.0123 -0.0016 -0.0187 -0.0039 -0.0000 0.0000 -0.0000 -0.0000 334. (0.01469) BD*( 1) C 5 - C 6 ( 49.70%) 0.7050* C 5 s( 36.86%)p 1.71( 63.04%)d 0.00( 0.10%) -0.0000 -0.6068 0.0195 -0.0009 0.0002 -0.6794 -0.0072 0.0116 -0.0013 -0.4086 0.0418 0.0021 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0113 -0.0099 -0.0000 -0.0000 -0.0000 -0.0000 -0.0136 -0.0044 0.0238 -0.0029 ( 50.30%) -0.7092* C 6 s( 35.76%)p 1.79( 64.12%)d 0.00( 0.12%) -0.0001 -0.5979 0.0115 -0.0007 -0.0005 0.7083 -0.0379 -0.0078 0.0007 0.3706 0.0250 -0.0100 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0181 -0.0085 -0.0000 -0.0000 -0.0000 -0.0000 -0.0042 -0.0069 0.0263 -0.0044 335. (0.28926) BD*( 2) C 5 - C 6 ( 53.59%) 0.7320* 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 0.0119 0.0195 0.0023 0.0000 0.0000 0.0165 0.0072 -0.0023 0.0046 0.0000 0.0000 0.0000 0.0000 ( 46.41%) -0.6813* 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 0.9995 0.0217 0.0170 0.0027 0.0000 0.0000 -0.0058 -0.0045 -0.0144 -0.0040 0.0000 0.0000 0.0000 0.0000 336. (0.01384) BD*( 1) C 5 - H 15 ( 38.47%) 0.6202* C 5 s( 28.66%)p 2.49( 71.29%)d 0.00( 0.05%) -0.0003 0.5349 0.0223 0.0010 -0.0005 -0.7310 -0.0119 -0.0000 0.0034 0.4223 0.0023 0.0042 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 -0.0127 -0.0085 -0.0000 -0.0000 -0.0000 -0.0000 0.0077 0.0057 -0.0112 -0.0021 ( 61.53%) -0.7844* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0014 0.0007 0.0188 -0.0091 -0.0000 337. (0.01664) BD*( 1) C 6 - C 7 ( 50.13%) 0.7080* C 6 s( 35.14%)p 1.84( 64.74%)d 0.00( 0.12%) 0.0001 0.5926 -0.0137 -0.0010 -0.0005 0.7031 -0.0387 -0.0079 -0.0008 -0.3884 -0.0242 0.0106 -0.0015 0.0000 0.0000 0.0000 0.0000 -0.0184 -0.0081 0.0000 0.0000 0.0000 0.0000 0.0029 0.0066 -0.0262 0.0048 ( 49.87%) -0.7062* C 7 s( 35.82%)p 1.79( 64.07%)d 0.00( 0.11%) 0.0000 0.5983 -0.0123 -0.0008 -0.0005 -0.6679 -0.0059 0.0125 -0.0006 0.4388 -0.0433 -0.0026 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0122 -0.0101 0.0000 0.0000 0.0000 0.0000 0.0127 0.0030 -0.0258 0.0041 338. (0.01411) BD*( 1) C 6 - H 14 ( 39.43%) 0.6280* C 6 s( 28.98%)p 2.45( 70.97%)d 0.00( 0.04%) 0.0004 -0.5380 -0.0209 -0.0003 0.0001 -0.0126 -0.0001 -0.0006 0.0002 -0.8422 -0.0149 -0.0014 0.0023 -0.0000 -0.0000 -0.0000 -0.0000 -0.0008 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0155 0.0103 0.0072 0.0040 ( 60.57%) -0.7782* H 14 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0003 -0.0010 -0.0001 0.0204 -0.0000 339. (0.01370) BD*( 1) C 7 - C 8 ( 50.38%) 0.7098* C 7 s( 35.81%)p 1.79( 64.08%)d 0.00( 0.11%) 0.0001 0.5983 -0.0113 -0.0006 0.0005 0.0109 -0.0405 0.0046 -0.0021 -0.7990 0.0200 0.0128 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0056 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0166 -0.0113 -0.0262 0.0037 ( 49.62%) -0.7044* C 8 s( 36.79%)p 1.72( 63.10%)d 0.00( 0.11%) -0.0001 0.6062 -0.0219 0.0008 -0.0007 0.0322 -0.0374 0.0047 -0.0018 0.7925 -0.0183 -0.0115 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0079 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0170 -0.0110 -0.0251 0.0018 340. (0.30426) BD*( 2) C 7 - C 8 ( 53.32%) 0.7302* C 7 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 0.9994 0.0200 0.0178 0.0033 0.0000 0.0000 -0.0106 0.0004 -0.0156 -0.0068 0.0000 0.0000 0.0000 0.0000 ( 46.68%) -0.6832* 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 0.0192 0.0164 0.0023 0.0000 0.0000 -0.0162 0.0012 0.0114 0.0069 0.0000 0.0000 0.0000 0.0000 341. (0.01359) BD*( 1) C 7 - H 13 ( 39.59%) 0.6292* C 7 s( 28.25%)p 2.54( 71.70%)d 0.00( 0.04%) 0.0004 -0.5311 -0.0199 -0.0011 0.0000 -0.7424 -0.0157 -0.0023 0.0011 -0.4070 -0.0068 -0.0021 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 -0.0139 -0.0087 -0.0000 -0.0000 -0.0000 -0.0000 -0.0085 -0.0061 0.0072 0.0042 ( 60.41%) -0.7773* H 13 s( 99.96%)p 0.00( 0.04%) -0.9998 0.0005 -0.0010 0.0183 0.0096 -0.0000 342. (0.02375) BD*( 1) C 8 - C 9 ( 50.85%) 0.7131* C 8 s( 34.08%)p 1.93( 65.78%)d 0.00( 0.14%) 0.0001 0.5838 -0.0054 -0.0010 0.0015 -0.6938 -0.0027 0.0124 -0.0031 -0.4181 0.0372 0.0026 0.0010 0.0000 0.0000 0.0000 0.0000 0.0154 0.0101 0.0000 0.0000 0.0000 0.0000 0.0149 0.0048 -0.0284 0.0029 ( 49.15%) -0.7011* C 9 s( 37.03%)p 1.70( 62.92%)d 0.00( 0.05%) -0.0000 0.6085 0.0034 -0.0009 -0.0002 0.6985 -0.0096 -0.0053 -0.0009 0.3741 0.0340 -0.0080 0.0010 0.0000 0.0000 0.0000 0.0000 0.0116 -0.0095 0.0000 0.0000 0.0000 0.0000 0.0106 -0.0037 -0.0124 -0.0020 343. (0.01275) BD*( 1) C 8 - H 12 ( 38.96%) 0.6242* C 8 s( 29.01%)p 2.45( 70.95%)d 0.00( 0.04%) 0.0003 -0.5381 -0.0223 -0.0002 0.0005 -0.7179 -0.0039 -0.0016 0.0028 0.4405 0.0094 -0.0024 -0.0030 -0.0000 -0.0000 -0.0000 -0.0000 0.0086 0.0121 -0.0000 -0.0000 -0.0000 -0.0000 -0.0059 -0.0042 0.0119 0.0022 ( 61.04%) -0.7813* H 12 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0011 -0.0010 0.0167 -0.0123 -0.0000 344. (0.02216) BD*( 1) C 9 - O 10 ( 66.55%) 0.8158* C 9 s( 25.10%)p 2.98( 74.78%)d 0.00( 0.12%) -0.0001 0.5005 -0.0223 0.0009 -0.0011 0.0241 -0.0166 0.0015 -0.0028 -0.8630 0.0443 0.0105 0.0041 0.0000 0.0000 0.0000 0.0000 0.0002 0.0056 0.0000 0.0000 0.0000 0.0000 -0.0206 0.0168 -0.0213 -0.0006 ( 33.45%) -0.5783* O 10 s( 34.17%)p 1.92( 65.56%)d 0.01( 0.27%) 0.0000 0.5845 0.0069 -0.0053 0.0001 -0.0479 -0.0056 -0.0000 0.0029 0.8081 -0.0118 -0.0029 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0214 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0375 -0.0030 -0.0290 -0.0010 345. (0.03044) BD*( 1) O 10 - H 11 ( 23.75%) 0.4874* O 10 s( 23.87%)p 3.17( 75.77%)d 0.02( 0.36%) -0.0002 0.4884 0.0108 -0.0020 -0.0002 -0.7738 0.0112 0.0104 0.0006 -0.3973 0.0285 -0.0022 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0092 0.0033 -0.0000 -0.0000 -0.0000 -0.0000 0.0504 0.0010 -0.0313 0.0009 ( 76.25%) -0.8732* H 11 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0080 0.0001 0.0250 0.0038 -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 26.9 90.0 30.5 3.6 -- -- -- 3. BD ( 1) C 1 - H 18 35.3 153.4 33.6 151.2 2.1 -- -- -- 4. BD ( 1) C 1 - H 19 144.7 153.4 146.4 151.2 2.1 -- -- -- 5. BD ( 1) O 2 - C 3 90.0 91.0 -- -- -- 90.0 265.3 5.7 6. BD ( 1) C 3 - C 4 90.0 24.3 -- -- -- 90.0 207.3 3.0 8. BD ( 2) C 3 - O 16 90.0 149.7 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) C 4 - C 5 90.0 88.0 -- -- -- 90.0 269.2 1.1 10. BD ( 1) C 4 - C 9 90.0 329.3 90.0 326.6 2.7 90.0 154.4 5.1 11. BD ( 2) C 4 - C 9 90.0 329.3 0.0 0.0 90.0 0.0 0.0 90.0 12. BD ( 1) C 5 - C 6 90.0 29.6 90.0 28.3 1.3 -- -- -- 13. BD ( 2) C 5 - C 6 90.0 29.6 0.0 0.0 90.0 0.0 0.0 90.0 17. BD ( 1) C 7 - C 8 90.0 269.3 90.0 268.0 1.3 -- -- -- 18. BD ( 2) C 7 - C 8 90.0 269.3 0.0 0.0 90.0 0.0 0.0 90.0 20. BD ( 1) C 8 - C 9 90.0 209.9 90.0 208.8 1.1 -- -- -- 22. BD ( 1) C 9 - O 10 90.0 273.7 90.0 270.4 3.2 -- -- -- 23. BD ( 1) O 10 - H 11 90.0 202.3 90.0 206.3 4.0 -- -- -- 35. LP ( 1) O 2 -- -- 90.0 327.2 -- -- -- -- 36. LP ( 2) O 2 -- -- 0.0 0.0 -- -- -- -- 37. LP ( 1) O 10 -- -- 90.0 325.4 -- -- -- -- 38. LP ( 2) O 10 -- -- 0.0 0.0 -- -- -- -- 39. LP ( 1) O 16 -- -- 90.0 149.9 -- -- -- -- 40. LP ( 2) O 16 -- -- 90.0 240.0 -- -- -- -- 327. BD*( 1) O 2 - C 3 90.0 91.0 -- -- -- 90.0 265.3 5.7 330. BD*( 2) C 3 - O 16 90.0 149.7 0.0 0.0 90.0 0.0 0.0 90.0 333. BD*( 2) C 4 - C 9 90.0 329.3 0.0 0.0 90.0 0.0 0.0 90.0 335. BD*( 2) C 5 - C 6 90.0 29.6 0.0 0.0 90.0 0.0 0.0 90.0 340. BD*( 2) C 7 - C 8 90.0 269.3 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 / 85. RY*( 1) C 3 1.05 2.03 0.041 1. BD ( 1) C 1 - O 2 / 91. RY*( 7) C 3 0.52 3.47 0.038 1. BD ( 1) C 1 - O 2 /328. BD*( 1) C 3 - C 4 2.11 1.26 0.047 2. BD ( 1) C 1 - H 17 / 64. RY*( 2) O 2 0.57 1.45 0.026 2. BD ( 1) C 1 - H 17 /327. BD*( 1) O 2 - C 3 2.98 0.86 0.046 3. BD ( 1) C 1 - H 18 / 63. RY*( 1) O 2 0.67 1.13 0.025 3. BD ( 1) C 1 - H 18 /323. BD*( 1) C 1 - O 2 0.56 0.78 0.019 4. BD ( 1) C 1 - H 19 / 63. RY*( 1) O 2 0.67 1.13 0.025 4. BD ( 1) C 1 - H 19 /323. BD*( 1) C 1 - O 2 0.56 0.78 0.019 5. BD ( 1) O 2 - C 3 / 43. RY*( 3) C 1 1.54 1.73 0.046 5. BD ( 1) O 2 - C 3 /107. RY*( 1) C 4 0.62 2.29 0.034 5. BD ( 1) O 2 - C 3 /108. RY*( 2) C 4 0.70 2.57 0.038 5. BD ( 1) O 2 - C 3 /331. BD*( 1) C 4 - C 5 1.42 1.46 0.041 6. BD ( 1) C 3 - C 4 / 64. RY*( 2) O 2 0.55 1.59 0.027 6. BD ( 1) C 3 - C 4 /129. RY*( 1) C 5 1.54 2.07 0.051 6. BD ( 1) C 3 - C 4 /217. RY*( 1) C 9 1.17 1.92 0.042 6. BD ( 1) C 3 - C 4 /226. RY*( 10) C 9 0.53 3.77 0.040 6. BD ( 1) C 3 - C 4 /286. RY*( 1) O 16 1.12 1.88 0.041 6. BD ( 1) C 3 - C 4 /323. BD*( 1) C 1 - O 2 3.72 0.92 0.052 6. BD ( 1) C 3 - C 4 /329. BD*( 1) C 3 - O 16 2.01 1.29 0.046 6. BD ( 1) C 3 - C 4 /331. BD*( 1) C 4 - C 5 1.88 1.23 0.043 6. BD ( 1) C 3 - C 4 /332. BD*( 1) C 4 - C 9 1.89 1.22 0.043 6. BD ( 1) C 3 - C 4 /334. BD*( 1) C 5 - C 6 2.54 1.27 0.051 6. BD ( 1) C 3 - C 4 /342. BD*( 1) C 8 - C 9 1.91 1.23 0.043 7. BD ( 1) C 3 - O 16 / 85. RY*( 1) C 3 1.62 2.29 0.055 7. BD ( 1) C 3 - O 16 /108. RY*( 2) C 4 0.87 2.75 0.044 7. BD ( 1) C 3 - O 16 /328. BD*( 1) C 3 - C 4 2.40 1.53 0.055 7. BD ( 1) C 3 - O 16 /332. BD*( 1) C 4 - C 9 1.01 1.64 0.037 8. BD ( 2) C 3 - O 16 /109. RY*( 3) C 4 0.51 1.09 0.021 8. BD ( 2) C 3 - O 16 /330. BD*( 2) C 3 - O 16 0.78 0.39 0.017 8. BD ( 2) C 3 - O 16 /333. BD*( 2) C 4 - C 9 3.67 0.41 0.039 9. BD ( 1) C 4 - C 5 / 85. RY*( 1) C 3 1.68 1.89 0.050 9. BD ( 1) C 4 - C 5 /151. RY*( 1) C 6 1.45 1.99 0.048 9. BD ( 1) C 4 - C 5 /152. RY*( 2) C 6 1.58 2.03 0.051 9. BD ( 1) C 4 - C 5 /218. RY*( 2) C 9 1.42 2.18 0.050 9. BD ( 1) C 4 - C 5 /327. BD*( 1) O 2 - C 3 2.32 1.01 0.044 9. BD ( 1) C 4 - C 5 /328. BD*( 1) C 3 - C 4 1.90 1.12 0.041 9. BD ( 1) C 4 - C 5 /332. BD*( 1) C 4 - C 9 3.88 1.23 0.062 9. BD ( 1) C 4 - C 5 /334. BD*( 1) C 5 - C 6 2.73 1.28 0.053 9. BD ( 1) C 4 - C 5 /336. BD*( 1) C 5 - H 15 0.84 1.14 0.028 9. BD ( 1) C 4 - C 5 /338. BD*( 1) C 6 - H 14 2.40 1.13 0.047 9. BD ( 1) C 4 - C 5 /344. BD*( 1) C 9 - O 10 4.46 1.05 0.061 10. BD ( 1) C 4 - C 9 /129. RY*( 1) C 5 0.96 2.10 0.040 10. BD ( 1) C 4 - C 9 /195. RY*( 1) C 8 1.93 2.04 0.056 10. BD ( 1) C 4 - C 9 /196. RY*( 2) C 8 0.60 1.80 0.029 10. BD ( 1) C 4 - C 9 /240. RY*( 2) O 10 0.61 1.73 0.029 10. BD ( 1) C 4 - C 9 /328. BD*( 1) C 3 - C 4 1.61 1.14 0.039 10. BD ( 1) C 4 - C 9 /329. BD*( 1) C 3 - O 16 1.87 1.32 0.044 10. BD ( 1) C 4 - C 9 /331. BD*( 1) C 4 - C 5 4.06 1.26 0.064 10. BD ( 1) C 4 - C 9 /336. BD*( 1) C 5 - H 15 1.88 1.16 0.042 10. BD ( 1) C 4 - C 9 /342. BD*( 1) C 8 - C 9 3.61 1.26 0.060 10. BD ( 1) C 4 - C 9 /343. BD*( 1) C 8 - H 12 1.78 1.14 0.040 11. BD ( 2) C 4 - C 9 / 89. RY*( 5) C 3 0.75 2.06 0.039 11. BD ( 2) C 4 - C 9 /132. RY*( 4) C 5 1.39 0.92 0.035 11. BD ( 2) C 4 - C 9 /198. RY*( 4) C 8 0.73 0.76 0.023 11. BD ( 2) C 4 - C 9 /239. RY*( 1) O 10 1.00 0.90 0.030 11. BD ( 2) C 4 - C 9 /330. BD*( 2) C 3 - O 16 25.86 0.26 0.075 11. BD ( 2) C 4 - C 9 /333. BD*( 2) C 4 - C 9 2.18 0.28 0.022 11. BD ( 2) C 4 - C 9 /335. BD*( 2) C 5 - C 6 22.23 0.30 0.074 11. BD ( 2) C 4 - C 9 /340. BD*( 2) C 7 - C 8 14.02 0.29 0.058 12. BD ( 1) C 5 - C 6 /108. RY*( 2) C 4 2.40 2.36 0.067 12. BD ( 1) C 5 - C 6 /173. RY*( 1) C 7 1.27 1.98 0.045 12. BD ( 1) C 5 - C 6 /174. RY*( 2) C 7 1.25 2.02 0.045 12. BD ( 1) C 5 - C 6 /328. BD*( 1) C 3 - C 4 2.51 1.13 0.048 12. BD ( 1) C 5 - C 6 /331. BD*( 1) C 4 - C 5 2.99 1.26 0.055 12. BD ( 1) C 5 - C 6 /336. BD*( 1) C 5 - H 15 1.21 1.15 0.033 12. BD ( 1) C 5 - C 6 /337. BD*( 1) C 6 - C 7 2.82 1.27 0.054 12. BD ( 1) C 5 - C 6 /338. BD*( 1) C 6 - H 14 1.13 1.14 0.032 12. BD ( 1) C 5 - C 6 /341. BD*( 1) C 7 - H 13 2.49 1.14 0.048 13. BD ( 2) C 5 - C 6 /109. RY*( 3) C 4 1.02 0.95 0.030 13. BD ( 2) C 5 - C 6 /176. RY*( 4) C 7 1.21 1.60 0.043 13. BD ( 2) C 5 - C 6 /333. BD*( 2) C 4 - C 9 15.38 0.27 0.059 13. BD ( 2) C 5 - C 6 /340. BD*( 2) C 7 - C 8 23.07 0.28 0.072 14. BD ( 1) C 5 - H 15 /107. RY*( 1) C 4 0.93 1.89 0.038 14. BD ( 1) C 5 - H 15 /108. RY*( 2) C 4 0.64 2.17 0.033 14. BD ( 1) C 5 - H 15 /110. RY*( 4) C 4 0.51 2.15 0.030 14. BD ( 1) C 5 - H 15 /151. RY*( 1) C 6 1.38 1.81 0.045 14. BD ( 1) C 5 - H 15 /328. BD*( 1) C 3 - C 4 0.53 0.94 0.020 14. BD ( 1) C 5 - H 15 /331. BD*( 1) C 4 - C 5 0.59 1.06 0.022 14. BD ( 1) C 5 - H 15 /332. BD*( 1) C 4 - C 9 4.36 1.05 0.061 14. BD ( 1) C 5 - H 15 /334. BD*( 1) C 5 - C 6 0.78 1.10 0.026 14. BD ( 1) C 5 - H 15 /337. BD*( 1) C 6 - C 7 3.85 1.08 0.058 14. BD ( 1) C 5 - H 15 /338. BD*( 1) C 6 - H 14 0.56 0.95 0.021 15. BD ( 1) C 6 - C 7 /129. RY*( 1) C 5 0.90 2.08 0.039 15. BD ( 1) C 6 - C 7 /130. RY*( 2) C 5 1.90 1.84 0.053 15. BD ( 1) C 6 - C 7 /195. RY*( 1) C 8 0.64 2.03 0.032 15. BD ( 1) C 6 - C 7 /196. RY*( 2) C 8 2.19 1.79 0.056 15. BD ( 1) C 6 - C 7 /334. BD*( 1) C 5 - C 6 2.86 1.29 0.054 15. BD ( 1) C 6 - C 7 /336. BD*( 1) C 5 - H 15 2.74 1.14 0.050 15. BD ( 1) C 6 - C 7 /338. BD*( 1) C 6 - H 14 1.00 1.13 0.030 15. BD ( 1) C 6 - C 7 /339. BD*( 1) C 7 - C 8 2.68 1.28 0.052 15. BD ( 1) C 6 - C 7 /341. BD*( 1) C 7 - H 13 0.91 1.13 0.029 15. BD ( 1) C 6 - C 7 /343. BD*( 1) C 8 - H 12 2.66 1.13 0.049 16. BD ( 1) C 6 - H 14 /129. RY*( 1) C 5 1.51 1.90 0.048 16. BD ( 1) C 6 - H 14 /133. RY*( 5) C 5 0.62 2.58 0.036 16. BD ( 1) C 6 - H 14 /173. RY*( 1) C 7 1.46 1.79 0.046 16. BD ( 1) C 6 - H 14 /331. BD*( 1) C 4 - C 5 4.03 1.06 0.058 16. BD ( 1) C 6 - H 14 /334. BD*( 1) C 5 - C 6 0.83 1.11 0.027 16. BD ( 1) C 6 - H 14 /337. BD*( 1) C 6 - C 7 0.60 1.08 0.023 16. BD ( 1) C 6 - H 14 /339. BD*( 1) C 7 - C 8 3.61 1.10 0.056 17. BD ( 1) C 7 - C 8 /151. RY*( 1) C 6 1.32 2.01 0.046 17. BD ( 1) C 7 - C 8 /152. RY*( 2) C 6 1.32 2.05 0.047 17. BD ( 1) C 7 - C 8 /217. RY*( 1) C 9 1.64 1.95 0.051 17. BD ( 1) C 7 - C 8 /218. RY*( 2) C 9 0.92 2.20 0.040 17. BD ( 1) C 7 - C 8 /337. BD*( 1) C 6 - C 7 2.66 1.27 0.052 17. BD ( 1) C 7 - C 8 /338. BD*( 1) C 6 - H 14 2.41 1.15 0.047 17. BD ( 1) C 7 - C 8 /341. BD*( 1) C 7 - H 13 0.89 1.14 0.029 17. BD ( 1) C 7 - C 8 /342. BD*( 1) C 8 - C 9 2.58 1.26 0.051 17. BD ( 1) C 7 - C 8 /343. BD*( 1) C 8 - H 12 1.39 1.14 0.036 17. BD ( 1) C 7 - C 8 /344. BD*( 1) C 9 - O 10 3.31 1.07 0.053 18. BD ( 2) C 7 - C 8 /153. RY*( 3) C 6 1.42 0.75 0.032 18. BD ( 2) C 7 - C 8 /333. BD*( 2) C 4 - C 9 24.10 0.27 0.075 18. BD ( 2) C 7 - C 8 /335. BD*( 2) C 5 - C 6 15.50 0.29 0.060 19. BD ( 1) C 7 - H 13 /151. RY*( 1) C 6 1.57 1.82 0.048 19. BD ( 1) C 7 - H 13 /195. RY*( 1) C 8 1.66 1.85 0.050 19. BD ( 1) C 7 - H 13 /334. BD*( 1) C 5 - C 6 3.56 1.11 0.056 19. BD ( 1) C 7 - H 13 /339. BD*( 1) C 7 - C 8 0.61 1.10 0.023 19. BD ( 1) C 7 - H 13 /342. BD*( 1) C 8 - C 9 3.84 1.07 0.057 20. BD ( 1) C 8 - C 9 /107. RY*( 1) C 4 1.75 2.08 0.054 20. BD ( 1) C 8 - C 9 /173. RY*( 1) C 7 1.28 1.98 0.045 20. BD ( 1) C 8 - C 9 /174. RY*( 2) C 7 1.36 2.02 0.047 20. BD ( 1) C 8 - C 9 /240. RY*( 2) O 10 0.59 1.72 0.029 20. BD ( 1) C 8 - C 9 /328. BD*( 1) C 3 - C 4 3.27 1.13 0.055 20. BD ( 1) C 8 - C 9 /332. BD*( 1) C 4 - C 9 3.92 1.25 0.063 20. BD ( 1) C 8 - C 9 /339. BD*( 1) C 7 - C 8 2.79 1.29 0.054 20. BD ( 1) C 8 - C 9 /341. BD*( 1) C 7 - H 13 2.26 1.14 0.045 20. BD ( 1) C 8 - C 9 /343. BD*( 1) C 8 - H 12 0.87 1.13 0.028 20. BD ( 1) C 8 - C 9 /345. BD*( 1) O 10 - H 11 1.83 1.12 0.040 21. BD ( 1) C 8 - H 12 /173. RY*( 1) C 7 1.28 1.79 0.043 21. BD ( 1) C 8 - H 12 /218. RY*( 2) C 9 0.66 2.00 0.033 21. BD ( 1) C 8 - H 12 /332. BD*( 1) C 4 - C 9 4.26 1.06 0.060 21. BD ( 1) C 8 - H 12 /337. BD*( 1) C 6 - C 7 3.82 1.08 0.057 21. BD ( 1) C 8 - H 12 /339. BD*( 1) C 7 - C 8 0.92 1.10 0.028 21. BD ( 1) C 8 - H 12 /341. BD*( 1) C 7 - H 13 0.52 0.95 0.020 21. BD ( 1) C 8 - H 12 /342. BD*( 1) C 8 - C 9 0.56 1.06 0.022 21. BD ( 1) C 8 - H 12 /344. BD*( 1) C 9 - O 10 1.19 0.88 0.029 22. BD ( 1) C 9 - O 10 /107. RY*( 1) C 4 0.51 2.31 0.030 22. BD ( 1) C 9 - O 10 /195. RY*( 1) C 8 0.70 2.25 0.035 22. BD ( 1) C 9 - O 10 /217. RY*( 1) C 9 0.60 2.17 0.032 22. BD ( 1) C 9 - O 10 /331. BD*( 1) C 4 - C 5 1.27 1.47 0.039 22. BD ( 1) C 9 - O 10 /332. BD*( 1) C 4 - C 9 0.84 1.47 0.032 22. BD ( 1) C 9 - O 10 /339. BD*( 1) C 7 - C 8 1.42 1.51 0.041 22. BD ( 1) C 9 - O 10 /342. BD*( 1) C 8 - C 9 0.79 1.47 0.031 23. BD ( 1) O 10 - H 11 /217. RY*( 1) C 9 2.68 1.99 0.065 23. BD ( 1) O 10 - H 11 /218. RY*( 2) C 9 0.68 2.24 0.035 23. BD ( 1) O 10 - H 11 /342. BD*( 1) C 8 - C 9 4.48 1.30 0.068 24. CR ( 1) C 1 /323. BD*( 1) C 1 - O 2 1.74 10.35 0.120 24. CR ( 1) C 1 /327. BD*( 1) O 2 - C 3 0.80 10.43 0.084 25. CR ( 1) O 2 / 41. RY*( 1) C 1 0.50 19.95 0.089 25. CR ( 1) O 2 / 43. RY*( 3) C 1 0.82 19.81 0.114 25. CR ( 1) O 2 / 85. RY*( 1) C 3 1.13 20.19 0.135 25. CR ( 1) O 2 / 86. RY*( 2) C 3 1.50 20.60 0.157 26. CR ( 1) C 3 /108. RY*( 2) C 4 0.60 11.85 0.075 26. CR ( 1) C 3 /323. BD*( 1) C 1 - O 2 1.09 10.43 0.096 26. CR ( 1) C 3 /332. BD*( 1) C 4 - C 9 0.61 10.73 0.073 27. CR ( 1) C 4 / 86. RY*( 2) C 3 0.87 11.66 0.090 27. CR ( 1) C 4 / 90. RY*( 6) C 3 0.56 11.60 0.072 27. CR ( 1) C 4 /130. RY*( 2) C 5 1.47 11.20 0.114 27. CR ( 1) C 4 /217. RY*( 1) C 9 1.49 11.29 0.116 27. CR ( 1) C 4 /218. RY*( 2) C 9 0.51 11.54 0.068 27. CR ( 1) C 4 /329. BD*( 1) C 3 - O 16 0.66 10.66 0.075 27. CR ( 1) C 4 /331. BD*( 1) C 4 - C 5 0.65 10.60 0.075 27. CR ( 1) C 4 /334. BD*( 1) C 5 - C 6 0.70 10.64 0.078 27. CR ( 1) C 4 /342. BD*( 1) C 8 - C 9 0.65 10.60 0.075 27. CR ( 1) C 4 /344. BD*( 1) C 9 - O 10 0.85 10.41 0.084 28. CR ( 1) C 5 /107. RY*( 1) C 4 1.53 11.41 0.118 28. CR ( 1) C 5 /152. RY*( 2) C 6 1.60 11.37 0.120 28. CR ( 1) C 5 /328. BD*( 1) C 3 - C 4 0.55 10.46 0.069 28. CR ( 1) C 5 /332. BD*( 1) C 4 - C 9 0.79 10.57 0.082 28. CR ( 1) C 5 /337. BD*( 1) C 6 - C 7 0.73 10.60 0.079 29. CR ( 1) C 6 /130. RY*( 2) C 5 1.29 11.17 0.107 29. CR ( 1) C 6 /174. RY*( 2) C 7 1.35 11.34 0.111 29. CR ( 1) C 6 /331. BD*( 1) C 4 - C 5 0.78 10.58 0.082 29. CR ( 1) C 6 /339. BD*( 1) C 7 - C 8 0.68 10.61 0.076 30. CR ( 1) C 7 /152. RY*( 2) C 6 1.42 11.37 0.113 30. CR ( 1) C 7 /195. RY*( 1) C 8 0.60 11.37 0.074 30. CR ( 1) C 7 /196. RY*( 2) C 8 0.99 11.13 0.094 30. CR ( 1) C 7 /334. BD*( 1) C 5 - C 6 0.65 10.63 0.074 30. CR ( 1) C 7 /342. BD*( 1) C 8 - C 9 0.65 10.58 0.075 31. CR ( 1) C 8 /174. RY*( 2) C 7 1.64 11.34 0.122 31. CR ( 1) C 8 /218. RY*( 2) C 9 2.25 11.51 0.144 31. CR ( 1) C 8 /332. BD*( 1) C 4 - C 9 0.96 10.57 0.091 31. CR ( 1) C 8 /337. BD*( 1) C 6 - C 7 0.77 10.59 0.081 32. CR ( 1) C 9 /108. RY*( 2) C 4 1.66 11.77 0.125 32. CR ( 1) C 9 /196. RY*( 2) C 8 1.60 11.21 0.120 32. CR ( 1) C 9 /328. BD*( 1) C 3 - C 4 0.79 10.54 0.083 32. CR ( 1) C 9 /331. BD*( 1) C 4 - C 5 0.62 10.67 0.073 32. CR ( 1) C 9 /332. BD*( 1) C 4 - C 9 0.66 10.66 0.075 32. CR ( 1) C 9 /339. BD*( 1) C 7 - C 8 0.67 10.70 0.076 32. CR ( 1) C 9 /342. BD*( 1) C 8 - C 9 0.91 10.66 0.088 32. CR ( 1) C 9 /344. BD*( 1) C 9 - O 10 1.00 10.48 0.092 33. CR ( 1) O 10 /217. RY*( 1) C 9 2.68 20.17 0.208 33. CR ( 1) O 10 /261. RY*( 1) H 11 1.07 20.84 0.133 34. CR ( 1) O 16 / 85. RY*( 1) C 3 6.34 20.04 0.320 34. CR ( 1) O 16 /328. BD*( 1) C 3 - C 4 0.89 19.27 0.118 35. LP ( 1) O 2 / 41. RY*( 1) C 1 1.66 1.56 0.046 35. LP ( 1) O 2 / 43. RY*( 3) C 1 0.56 1.41 0.025 35. LP ( 1) O 2 / 85. RY*( 1) C 3 1.79 1.80 0.051 35. LP ( 1) O 2 / 86. RY*( 2) C 3 1.43 2.21 0.051 35. LP ( 1) O 2 / 87. RY*( 3) C 3 0.57 3.46 0.040 35. LP ( 1) O 2 /324. BD*( 1) C 1 - H 17 2.15 0.98 0.041 35. LP ( 1) O 2 /328. BD*( 1) C 3 - C 4 0.52 1.03 0.021 35. LP ( 1) O 2 /329. BD*( 1) C 3 - O 16 6.16 1.21 0.078 35. LP ( 1) O 2 /345. BD*( 1) O 10 - H 11 10.58 1.02 0.093 36. LP ( 2) O 2 / 42. RY*( 2) C 1 1.81 1.58 0.050 36. LP ( 2) O 2 / 88. RY*( 4) C 3 1.36 2.60 0.055 36. LP ( 2) O 2 /325. BD*( 1) C 1 - H 18 4.42 0.73 0.053 36. LP ( 2) O 2 /326. BD*( 1) C 1 - H 19 4.42 0.73 0.053 36. LP ( 2) O 2 /330. BD*( 2) C 3 - O 16 40.52 0.35 0.108 37. LP ( 1) O 10 /217. RY*( 1) C 9 3.53 1.83 0.072 37. LP ( 1) O 10 /219. RY*( 3) C 9 0.75 2.49 0.039 37. LP ( 1) O 10 /261. RY*( 1) H 11 1.16 2.50 0.048 37. LP ( 1) O 10 /332. BD*( 1) C 4 - C 9 6.98 1.13 0.080 37. LP ( 1) O 10 /342. BD*( 1) C 8 - C 9 0.63 1.14 0.024 38. LP ( 2) O 10 /220. RY*( 4) C 9 1.10 2.24 0.046 38. LP ( 2) O 10 /225. RY*( 9) C 9 1.21 1.30 0.037 38. LP ( 2) O 10 /262. RY*( 2) H 11 0.82 2.29 0.040 38. LP ( 2) O 10 /333. BD*( 2) C 4 - C 9 34.18 0.34 0.103 39. LP ( 1) O 16 / 85. RY*( 1) C 3 16.42 1.90 0.158 39. LP ( 1) O 16 / 86. RY*( 2) C 3 0.60 2.31 0.033 39. LP ( 1) O 16 / 99. RY*( 15) C 3 0.56 2.71 0.035 39. LP ( 1) O 16 /327. BD*( 1) O 2 - C 3 0.97 1.02 0.029 39. LP ( 1) O 16 /328. BD*( 1) C 3 - C 4 2.32 1.13 0.046 40. LP ( 2) O 16 / 86. RY*( 2) C 3 0.83 1.88 0.037 40. LP ( 2) O 16 / 87. RY*( 3) C 3 1.73 3.13 0.068 40. LP ( 2) O 16 /290. RY*( 5) O 16 0.66 2.46 0.038 40. LP ( 2) O 16 /324. BD*( 1) C 1 - H 17 0.90 0.65 0.022 40. LP ( 2) O 16 /327. BD*( 1) O 2 - C 3 36.91 0.59 0.134 40. LP ( 2) O 16 /328. BD*( 1) C 3 - C 4 17.89 0.70 0.102 327. BD*( 1) O 2 - C 3 / 65. RY*( 3) O 2 0.70 0.75 0.085 327. BD*( 1) O 2 - C 3 / 86. RY*( 2) C 3 1.14 1.29 0.140 327. BD*( 1) O 2 - C 3 / 94. RY*( 10) C 3 0.59 2.57 0.147 327. BD*( 1) O 2 - C 3 /324. BD*( 1) C 1 - H 17 0.67 0.06 0.023 327. BD*( 1) O 2 - C 3 /331. BD*( 1) C 4 - C 5 0.80 0.23 0.047 327. BD*( 1) O 2 - C 3 /332. BD*( 1) C 4 - C 9 1.10 0.22 0.051 330. BD*( 2) C 3 - O 16 / 88. RY*( 4) C 3 1.04 2.25 0.118 330. BD*( 2) C 3 - O 16 / 93. RY*( 9) C 3 0.52 0.77 0.049 330. BD*( 2) C 3 - O 16 /287. RY*( 2) O 16 0.79 0.83 0.063 330. BD*( 2) C 3 - O 16 /300. RY*( 15) O 16 0.52 1.54 0.069 330. BD*( 2) C 3 - O 16 /333. BD*( 2) C 4 - C 9 140.73 0.02 0.073 333. BD*( 2) C 4 - C 9 /220. RY*( 4) C 9 0.50 1.91 0.059 333. BD*( 2) C 4 - C 9 /239. RY*( 1) O 10 0.98 0.62 0.047 333. BD*( 2) C 4 - C 9 /335. BD*( 2) C 5 - C 6 137.83 0.02 0.078 333. BD*( 2) C 4 - C 9 /340. BD*( 2) C 7 - C 8 206.80 0.02 0.083 335. BD*( 2) C 5 - C 6 /132. RY*( 4) C 5 0.77 0.62 0.051 335. BD*( 2) C 5 - C 6 /153. RY*( 3) C 6 1.70 0.46 0.066 340. BD*( 2) C 7 - C 8 /178. RY*( 6) C 7 0.72 1.79 0.082 340. BD*( 2) C 7 - C 8 /198. RY*( 4) C 8 2.66 0.46 0.080 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C8H8O3) 1. BD ( 1) C 1 - O 2 1.99234 -0.84050 328(v),85(v),91(v) 2. BD ( 1) C 1 - H 17 1.99175 -0.54809 327(v),64(v) 3. BD ( 1) C 1 - H 18 1.99448 -0.54612 63(v),323(g) 4. BD ( 1) C 1 - H 19 1.99448 -0.54612 63(v),323(g) 5. BD ( 1) O 2 - C 3 1.99229 -0.91957 43(v),331(v),108(v),107(v) 6. BD ( 1) C 3 - C 4 1.97171 -0.68630 323(v),334(v),329(g),342(v) 332(g),331(g),129(v),217(v) 286(v),64(v),226(v) 7. BD ( 1) C 3 - O 16 1.99517 -1.10525 328(g),85(g),332(v),108(v) 8. BD ( 2) C 3 - O 16 1.98603 -0.39855 333(v),330(g),109(v) 9. BD ( 1) C 4 - C 5 1.96780 -0.69728 344(v),332(g),334(g),338(v) 327(v),328(g),85(v),152(v) 151(v),218(v),336(g) 10. BD ( 1) C 4 - C 9 1.97555 -0.71662 331(g),342(g),195(v),336(v) 329(v),343(v),328(g),129(v) 240(v),196(v) 11. BD ( 2) C 4 - C 9 1.62793 -0.26860 330(v),335(v),340(v),333(g) 132(v),239(v),89(v),198(v) 12. BD ( 1) C 5 - C 6 1.97857 -0.71224 331(g),337(g),328(v),341(v) 108(v),173(v),174(v),336(g) 338(g) 13. BD ( 2) C 5 - C 6 1.69025 -0.25972 340(v),333(v),176(v),109(v) 14. BD ( 1) C 5 - H 15 1.97687 -0.51782 332(v),337(v),151(v),107(v) 334(g),108(v),331(g),338(v) 328(v),110(v) 15. BD ( 1) C 6 - C 7 1.97868 -0.70128 334(g),336(v),339(g),343(v) 196(v),130(v),338(g),341(g) 129(v),195(v) 16. BD ( 1) C 6 - H 14 1.97909 -0.52004 331(v),339(v),129(v),173(v) 334(g),133(v),337(g) 17. BD ( 1) C 7 - C 8 1.97732 -0.71452 344(v),337(g),342(g),338(v) 217(v),343(g),152(v),151(v) 218(v),341(g) 18. BD ( 2) C 7 - C 8 1.69776 -0.26328 333(v),335(v),153(v) 19. BD ( 1) C 7 - H 13 1.97955 -0.52541 342(v),334(v),195(v),151(v) 339(g) 20. BD ( 1) C 8 - C 9 1.97500 -0.70932 332(g),328(v),339(g),341(v) 345(v),107(v),174(v),173(v) 343(g),240(v) 21. BD ( 1) C 8 - H 12 1.97658 -0.52145 332(v),337(v),173(v),344(v) 339(g),218(v),342(g),341(v) 22. BD ( 1) C 9 - O 10 1.99358 -0.93083 339(v),331(v),332(g),342(g) 195(v),217(g),107(v) 23. BD ( 1) O 10 - H 11 1.98683 -0.75586 342(v),217(v),218(v) 24. CR ( 1) C 1 1.99924 -10.11661 323(g),327(v) 25. CR ( 1) O 2 1.99971 -19.00011 86(v),85(v),43(v),41(v) 26. CR ( 1) C 3 1.99926 -10.19733 323(v),332(v),108(v),327(g) 107(v) 27. CR ( 1) C 4 1.99881 -10.05578 217(v),130(v),86(v),344(v) 334(v),329(v),342(v),331(g) 90(v),218(v) 28. CR ( 1) C 5 1.99911 -10.03889 152(v),107(v),332(v),337(v) 328(v) 29. CR ( 1) C 6 1.99914 -10.03112 174(v),130(v),331(v),339(v) 30. CR ( 1) C 7 1.99916 -10.04386 152(v),196(v),342(v),334(v) 195(v) 31. CR ( 1) C 8 1.99906 -10.03301 218(v),174(v),332(v),337(v) 32. CR ( 1) C 9 1.99878 -10.12220 108(v),196(v),344(g),342(g) 328(v),339(v),332(g),331(v) 33. CR ( 1) O 10 1.99974 -18.93628 217(v),261(v) 34. CR ( 1) O 16 1.99974 -18.85373 85(v),328(v) 35. LP ( 1) O 2 1.94730 -0.60690 345(r),329(v),324(v),85(v) 41(v),86(v),87(v),43(v) 328(v) 36. LP ( 2) O 2 1.82241 -0.35508 330(v),325(v),326(v),42(v) 88(v) 37. LP ( 1) O 10 1.97664 -0.59636 332(v),217(v),261(v),219(v) 342(v) 38. LP ( 2) O 10 1.84419 -0.32790 333(v),225(v),220(v),262(v) 39. LP ( 1) O 16 1.97917 -0.70702 85(v),328(v),327(v),86(v) 99(v) 40. LP ( 2) O 16 1.83932 -0.27817 327(v),328(v),87(v),324(r) 86(v),290(g) 41. RY*( 1) C 1 0.00365 0.95280 42. RY*( 2) C 1 0.00199 1.22347 43. RY*( 3) C 1 0.00157 0.80750 44. RY*( 4) C 1 0.00052 1.58515 45. RY*( 5) C 1 0.00024 1.70205 46. RY*( 6) C 1 0.00014 1.29252 47. RY*( 7) C 1 0.00011 0.86929 48. RY*( 8) C 1 0.00004 1.03792 49. RY*( 9) C 1 0.00005 2.04294 50. RY*( 10) C 1 0.00001 1.03002 51. RY*( 11) C 1 0.00000 22.74148 52. RY*( 12) C 1 0.00000 1.90174 53. RY*( 13) C 1 0.00000 1.68124 54. RY*( 14) C 1 0.00000 2.83278 55. RY*( 15) C 1 0.00001 1.76671 56. RY*( 16) C 1 0.00000 2.88823 57. RY*( 17) C 1 0.00000 2.17794 58. RY*( 18) C 1 0.00000 2.78218 59. RY*( 19) C 1 0.00000 1.89289 60. RY*( 20) C 1 0.00000 2.56019 61. RY*( 21) C 1 0.00000 2.51062 62. RY*( 22) C 1 0.00000 2.81685 63. RY*( 1) O 2 0.00374 0.58117 64. RY*( 2) O 2 0.00210 0.90650 65. RY*( 3) O 2 0.00123 1.06257 66. RY*( 4) O 2 0.00060 0.76012 67. RY*( 5) O 2 0.00059 1.37252 68. RY*( 6) O 2 0.00053 1.27954 69. RY*( 7) O 2 0.00022 1.38034 70. RY*( 8) O 2 0.00016 2.68233 71. RY*( 9) O 2 0.00013 1.64425 72. RY*( 10) O 2 0.00009 3.51046 73. RY*( 11) O 2 0.00005 2.62194 74. RY*( 12) O 2 0.00006 2.08645 75. RY*( 13) O 2 0.00003 2.77014 76. RY*( 14) O 2 0.00000 6.83775 77. RY*( 15) O 2 0.00000 49.47066 78. RY*( 16) O 2 0.00000 5.97305 79. RY*( 17) O 2 0.00000 5.02663 80. RY*( 18) O 2 0.00000 6.01127 81. RY*( 19) O 2 0.00000 4.86220 82. RY*( 20) O 2 0.00000 6.95921 83. RY*( 21) O 2 0.00001 3.33030 84. RY*( 22) O 2 0.00000 6.93359 85. RY*( 1) C 3 0.01807 1.18893 86. RY*( 2) C 3 0.00535 1.60164 87. RY*( 3) C 3 0.00288 2.85509 88. RY*( 4) C 3 0.00271 2.24482 89. RY*( 5) C 3 0.00138 1.79000 90. RY*( 6) C 3 0.00080 1.54338 91. RY*( 7) C 3 0.00055 2.63201 92. RY*( 8) C 3 0.00023 2.19523 93. RY*( 9) C 3 0.00022 0.75778 94. RY*( 10) C 3 0.00017 2.88464 95. RY*( 11) C 3 0.00009 5.08003 96. RY*( 12) C 3 0.00004 2.66687 97. RY*( 13) C 3 0.00005 11.46765 98. RY*( 14) C 3 0.00003 2.36413 99. RY*( 15) C 3 0.00001 2.00513 100. RY*( 16) C 3 0.00001 2.87633 101. RY*( 17) C 3 0.00001 0.83571 102. RY*( 18) C 3 0.00000 2.89329 103. RY*( 19) C 3 0.00000 3.29859 104. RY*( 20) C 3 0.00001 3.25594 105. RY*( 21) C 3 0.00001 6.04069 106. RY*( 22) C 3 0.00001 3.08579 107. RY*( 1) C 4 0.00590 1.37479 108. RY*( 2) C 4 0.00527 1.64770 109. RY*( 3) C 4 0.00122 0.69496 110. RY*( 4) C 4 0.00101 1.63627 111. RY*( 5) C 4 0.00081 2.19306 112. RY*( 6) C 4 0.00050 1.64536 113. RY*( 7) C 4 0.00034 2.35472 114. RY*( 8) C 4 0.00031 0.99320 115. RY*( 9) C 4 0.00026 2.22744 116. RY*( 10) C 4 0.00019 2.41754 117. RY*( 11) C 4 0.00018 1.71174 118. RY*( 12) C 4 0.00012 2.48464 119. RY*( 13) C 4 0.00012 3.39082 120. RY*( 14) C 4 0.00009 4.22388 121. RY*( 15) C 4 0.00008 2.10412 122. RY*( 16) C 4 0.00004 2.24519 123. RY*( 17) C 4 0.00005 3.38254 124. RY*( 18) C 4 0.00003 2.17652 125. RY*( 19) C 4 0.00001 19.49472 126. RY*( 20) C 4 0.00001 0.68042 127. RY*( 21) C 4 0.00000 2.81972 128. RY*( 22) C 4 0.00000 3.33118 129. RY*( 1) C 5 0.00618 1.38316 130. RY*( 2) C 5 0.00253 1.14258 131. RY*( 3) C 5 0.00087 1.77140 132. RY*( 4) C 5 0.00086 0.65132 133. RY*( 5) C 5 0.00061 2.06112 134. RY*( 6) C 5 0.00046 2.65903 135. RY*( 7) C 5 0.00032 1.83061 136. RY*( 8) C 5 0.00016 0.90607 137. RY*( 9) C 5 0.00017 1.71275 138. RY*( 10) C 5 0.00013 1.98295 139. RY*( 11) C 5 0.00008 2.27230 140. RY*( 12) C 5 0.00006 4.27254 141. RY*( 13) C 5 0.00004 1.58885 142. RY*( 14) C 5 0.00003 1.45939 143. RY*( 15) C 5 0.00001 2.67935 144. RY*( 16) C 5 0.00001 3.02667 145. RY*( 17) C 5 0.00001 3.02047 146. RY*( 18) C 5 0.00001 0.68230 147. RY*( 19) C 5 0.00000 3.24833 148. RY*( 20) C 5 0.00000 18.46179 149. RY*( 21) C 5 0.00000 2.82003 150. RY*( 22) C 5 0.00000 3.44886 151. RY*( 1) C 6 0.00612 1.29080 152. RY*( 2) C 6 0.00221 1.33064 153. RY*( 3) C 6 0.00109 0.48984 154. RY*( 4) C 6 0.00070 1.52730 155. RY*( 5) C 6 0.00052 2.12886 156. RY*( 6) C 6 0.00029 2.99477 157. RY*( 7) C 6 0.00021 2.14526 158. RY*( 8) C 6 0.00012 1.52635 159. RY*( 9) C 6 0.00006 1.90886 160. RY*( 10) C 6 0.00004 3.55280 161. RY*( 11) C 6 0.00004 2.94504 162. RY*( 12) C 6 0.00003 1.28100 163. RY*( 13) C 6 0.00001 1.95043 164. RY*( 14) C 6 0.00002 2.61269 165. RY*( 15) C 6 0.00000 17.97595 166. RY*( 16) C 6 0.00000 0.49046 167. RY*( 17) C 6 0.00000 1.33619 168. RY*( 18) C 6 0.00000 3.11671 169. RY*( 19) C 6 0.00000 2.63491 170. RY*( 20) C 6 0.00000 2.53835 171. RY*( 21) C 6 0.00000 2.84832 172. RY*( 22) C 6 0.00000 3.44737 173. RY*( 1) C 7 0.00620 1.27028 174. RY*( 2) C 7 0.00227 1.30898 175. RY*( 3) C 7 0.00078 1.62853 176. RY*( 4) C 7 0.00063 1.33577 177. RY*( 5) C 7 0.00060 1.74684 178. RY*( 6) C 7 0.00043 1.81740 179. RY*( 7) C 7 0.00021 2.68113 180. RY*( 8) C 7 0.00013 2.02885 181. RY*( 9) C 7 0.00005 2.76364 182. RY*( 10) C 7 0.00005 1.42087 183. RY*( 11) C 7 0.00005 1.82720 184. RY*( 12) C 7 0.00004 2.02818 185. RY*( 13) C 7 0.00002 2.92102 186. RY*( 14) C 7 0.00000 2.71650 187. RY*( 15) C 7 0.00000 1.74346 188. RY*( 16) C 7 0.00000 2.71865 189. RY*( 17) C 7 0.00001 2.53508 190. RY*( 18) C 7 0.00000 0.50143 191. RY*( 19) C 7 0.00000 1.76783 192. RY*( 20) C 7 0.00000 2.77895 193. RY*( 21) C 7 0.00000 19.06861 194. RY*( 22) C 7 0.00000 3.52707 195. RY*( 1) C 8 0.00636 1.32399 196. RY*( 2) C 8 0.00290 1.08412 197. RY*( 3) C 8 0.00094 1.87895 198. RY*( 4) C 8 0.00094 0.48778 199. RY*( 5) C 8 0.00050 1.16434 200. RY*( 6) C 8 0.00032 2.10135 201. RY*( 7) C 8 0.00023 1.53164 202. RY*( 8) C 8 0.00024 2.55412 203. RY*( 9) C 8 0.00008 1.84600 204. RY*( 10) C 8 0.00009 2.29385 205. RY*( 11) C 8 0.00004 3.57645 206. RY*( 12) C 8 0.00003 1.90983 207. RY*( 13) C 8 0.00003 1.21799 208. RY*( 14) C 8 0.00001 2.97902 209. RY*( 15) C 8 0.00000 2.28701 210. RY*( 16) C 8 0.00000 1.84874 211. RY*( 17) C 8 0.00000 19.49904 212. RY*( 18) C 8 0.00001 2.21058 213. RY*( 19) C 8 0.00000 1.38570 214. RY*( 20) C 8 0.00000 2.79845 215. RY*( 21) C 8 0.00001 3.19720 216. RY*( 22) C 8 0.00000 3.44947 217. RY*( 1) C 9 0.00735 1.23604 218. RY*( 2) C 9 0.00335 1.48125 219. RY*( 3) C 9 0.00218 1.89262 220. RY*( 4) C 9 0.00151 1.91427 221. RY*( 5) C 9 0.00068 1.85997 222. RY*( 6) C 9 0.00062 2.86003 223. RY*( 7) C 9 0.00055 2.62376 224. RY*( 8) C 9 0.00044 2.32253 225. RY*( 9) C 9 0.00032 0.97689 226. RY*( 10) C 9 0.00032 3.08119 227. RY*( 11) C 9 0.00012 2.97102 228. RY*( 12) C 9 0.00009 2.01316 229. RY*( 13) C 9 0.00006 3.01096 230. RY*( 14) C 9 0.00006 1.26558 231. RY*( 15) C 9 0.00002 2.55356 232. RY*( 16) C 9 0.00002 2.93584 233. RY*( 17) C 9 0.00003 3.59525 234. RY*( 18) C 9 0.00001 16.07048 235. RY*( 19) C 9 0.00000 3.31165 236. RY*( 20) C 9 0.00001 0.48521 237. RY*( 21) C 9 0.00000 1.93517 238. RY*( 22) C 9 0.00000 2.80675 239. RY*( 1) O 10 0.00221 0.63268 240. RY*( 2) O 10 0.00215 1.01369 241. RY*( 3) O 10 0.00090 1.21924 242. RY*( 4) O 10 0.00026 1.65208 243. RY*( 5) O 10 0.00021 1.82663 244. RY*( 6) O 10 0.00010 1.67158 245. RY*( 7) O 10 0.00009 2.48212 246. RY*( 8) O 10 0.00005 1.59123 247. RY*( 9) O 10 0.00003 1.14625 248. RY*( 10) O 10 0.00003 2.16501 249. RY*( 11) O 10 0.00002 4.39075 250. RY*( 12) O 10 0.00001 1.54439 251. RY*( 13) O 10 0.00001 1.49297 252. RY*( 14) O 10 0.00000 6.52755 253. RY*( 15) O 10 0.00000 4.81150 254. RY*( 16) O 10 0.00000 6.58907 255. RY*( 17) O 10 0.00000 1.75727 256. RY*( 18) O 10 0.00000 6.60938 257. RY*( 19) O 10 0.00000 49.58376 258. RY*( 20) O 10 0.00000 6.93023 259. RY*( 21) O 10 0.00000 4.86224 260. RY*( 22) O 10 0.00000 6.78801 261. RY*( 1) H 11 0.00169 1.90584 262. RY*( 2) H 11 0.00060 1.96530 263. RY*( 3) H 11 0.00027 2.32869 264. RY*( 4) H 11 0.00016 2.77777 265. RY*( 5) H 11 0.00003 1.66956 266. RY*( 1) H 12 0.00086 1.25379 267. RY*( 2) H 12 0.00022 1.94796 268. RY*( 3) H 12 0.00017 2.05698 269. RY*( 4) H 12 0.00004 2.61436 270. RY*( 5) H 12 0.00004 2.60301 271. RY*( 1) H 13 0.00049 1.15288 272. RY*( 2) H 13 0.00019 1.90849 273. RY*( 3) H 13 0.00016 2.15402 274. RY*( 4) H 13 0.00004 2.57635 275. RY*( 5) H 13 0.00005 2.61373 276. RY*( 1) H 14 0.00050 1.19214 277. RY*( 2) H 14 0.00022 1.92086 278. RY*( 3) H 14 0.00016 2.11234 279. RY*( 4) H 14 0.00005 2.55660 280. RY*( 5) H 14 0.00003 2.66305 281. RY*( 1) H 15 0.00081 1.31266 282. RY*( 2) H 15 0.00019 2.07202 283. RY*( 3) H 15 0.00019 1.93168 284. RY*( 4) H 15 0.00007 2.62562 285. RY*( 5) H 15 0.00003 2.54921 286. RY*( 1) O 16 0.00246 1.19662 287. RY*( 2) O 16 0.00120 0.82573 288. RY*( 3) O 16 0.00046 1.98321 289. RY*( 4) O 16 0.00027 1.28510 290. RY*( 5) O 16 0.00023 2.18243 291. RY*( 6) O 16 0.00019 1.55945 292. RY*( 7) O 16 0.00013 1.92441 293. RY*( 8) O 16 0.00006 1.26499 294. RY*( 9) O 16 0.00005 1.36753 295. RY*( 10) O 16 0.00004 1.27238 296. RY*( 11) O 16 0.00003 2.85092 297. RY*( 12) O 16 0.00000 4.96534 298. RY*( 13) O 16 0.00000 49.55441 299. RY*( 14) O 16 0.00000 6.65883 300. RY*( 15) O 16 0.00000 1.52990 301. RY*( 16) O 16 0.00000 6.37438 302. RY*( 17) O 16 0.00000 4.83455 303. RY*( 18) O 16 0.00000 6.60347 304. RY*( 19) O 16 0.00001 3.89041 305. RY*( 20) O 16 0.00000 6.40101 306. RY*( 21) O 16 0.00001 1.75372 307. RY*( 22) O 16 0.00000 6.76032 308. RY*( 1) H 17 0.00031 0.56866 309. RY*( 2) H 17 0.00017 2.03567 310. RY*( 3) H 17 0.00010 1.77989 311. RY*( 4) H 17 0.00007 2.58383 312. RY*( 5) H 17 0.00004 2.09742 313. RY*( 1) H 18 0.00094 0.64999 314. RY*( 2) H 18 0.00024 2.01477 315. RY*( 3) H 18 0.00010 1.98964 316. RY*( 4) H 18 0.00010 2.01600 317. RY*( 5) H 18 0.00003 2.54062 318. RY*( 1) H 19 0.00094 0.64999 319. RY*( 2) H 19 0.00024 2.01477 320. RY*( 3) H 19 0.00010 1.98964 321. RY*( 4) H 19 0.00010 2.01600 322. RY*( 5) H 19 0.00003 2.54062 323. BD*( 1) C 1 - O 2 0.01868 0.23758 324. BD*( 1) C 1 - H 17 0.00851 0.37327 325. BD*( 1) C 1 - H 18 0.01248 0.37203 326. BD*( 1) C 1 - H 19 0.01248 0.37203 327. BD*( 1) O 2 - C 3 0.11298 0.31357 323(g),86(g),332(v),65(g) 331(v),324(v),94(g) 328. BD*( 1) C 3 - C 4 0.06183 0.42054 329. BD*( 1) C 3 - O 16 0.01619 0.59992 330. BD*( 2) C 3 - O 16 0.26440 -0.00840 333(v),88(g),287(g),300(g) 93(g) 331. BD*( 1) C 4 - C 5 0.01940 0.54389 332. BD*( 1) C 4 - C 9 0.03585 0.53609 333. BD*( 2) C 4 - C 9 0.43262 0.00832 340(v),330(v),335(v),239(v) 220(g) 334. BD*( 1) C 5 - C 6 0.01469 0.58616 335. BD*( 2) C 5 - C 6 0.28926 0.02821 340(v),333(v),153(g),132(g) 336. BD*( 1) C 5 - H 15 0.01384 0.43947 337. BD*( 1) C 6 - C 7 0.01664 0.55796 338. BD*( 1) C 6 - H 14 0.01411 0.43164 339. BD*( 1) C 7 - C 8 0.01370 0.57888 340. BD*( 2) C 7 - C 8 0.30426 0.02368 335(v),333(v),198(g),178(g) 341. BD*( 1) C 7 - H 13 0.01359 0.42793 342. BD*( 1) C 8 - C 9 0.02375 0.54083 343. BD*( 1) C 8 - H 12 0.01275 0.42472 344. BD*( 1) C 9 - O 10 0.02216 0.35526 345. BD*( 1) O 10 - H 11 0.03044 0.40877 ------------------------------- Total Lewis 78.08039 ( 97.6005%) Valence non-Lewis 1.76461 ( 2.2058%) Rydberg non-Lewis 0.15500 ( 0.1938%) ------------------------------- Total unit 1 80.00000 (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)\C8H8O3\BESSELMAN\02-Jan-2 025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\C8H8O3 methyl salicylate\\0,1\C\O,1,1.442104403\C,2,1.3703506 79,1,115.8425886\C,3,1.479927164,2,113.2860472,1,180.,0\C,4,1.40451980 7,3,116.3038187,2,180.,0\C,5,1.380095483,4,121.5571509,3,180.,0\C,6,1. 397433101,5,119.1209186,4,0.,0\C,7,1.38208246,6,120.6159284,5,0.,0\C,4 ,1.411879967,5,118.7089025,6,0.,0\O,9,1.351506311,4,124.3751433,5,180. ,0\H,10,0.97217938,9,108.6141305,4,0.,0\H,8,1.082599018,9,117.9633981, 4,180.,0\H,7,1.083801833,6,120.0454733,5,180.,0\H,6,1.082293864,7,120. 5533294,8,180.,0\H,5,1.082160959,6,120.9988162,7,180.,0\O,3,1.20601033 6,4,125.3778679,5,0.,0\H,1,1.086881111,2,105.4882537,3,180.,0\H,1,1.08 8681066,2,110.1167657,3,-60.39331791,0\H,1,1.088681066,2,110.1167657,3 ,60.39331791,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-535.5241215\RM SD=8.811e-09\Dipole=-0.3897657,0.,-0.1948897\Quadrupole=-3.6281235,-3. 4777529,7.1058764,0.,6.6560503,0.\PG=CS [SG(C8H6O3),X(H2)]\\@ The archive entry for this job was punched. THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 5 minutes 35.8 seconds. Elapsed time: 0 days 0 hours 5 minutes 39.5 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 2 15:27:40 2025.