Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261977/Gau-965630.inp" -scrdir="/scratch/webmo-1704971/261977/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 965631. 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 17-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) ---------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------------------------------------------ C7H5O2(-1) 4'-hydroxyacetophenone conjugate base ------------------------------------------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 O 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 C 2 B10 1 A9 6 D8 0 O 11 B11 2 A10 1 D9 0 H 11 B12 2 A11 1 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.41627 B2 1.41915 B3 1.36752 B4 1.45453 B5 1.37018 B6 1.08545 B7 1.25587 B8 1.08577 B9 1.08577 B10 1.43241 B11 1.23436 B12 1.11685 B13 1.08906 A1 117.16648 A2 121.62645 A3 122.45491 A4 122.24735 A5 121.15727 A6 122.86184 A7 116.56625 A8 120.6928 A9 120.18753 A10 128.0346 A11 113.36909 A12 118.0792 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. D10 0. D11 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.416268 3 6 0 1.262593 0.000000 2.064219 4 6 0 2.432234 0.000000 1.355661 5 6 0 2.463910 0.000000 -0.098524 6 6 0 1.158837 0.000000 -0.731097 7 1 0 1.138187 0.000000 -1.816348 8 8 0 3.537244 0.000000 -0.750572 9 1 0 3.392562 0.000000 1.862287 10 1 0 1.272338 0.000000 3.149948 11 6 0 -1.238150 0.000000 2.136527 12 8 0 -1.406676 0.000000 3.359329 13 1 0 -2.136589 0.000000 1.473090 14 1 0 -0.960879 0.000000 -0.512613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416268 0.000000 3 C 2.419739 1.419148 0.000000 4 C 2.784525 2.432989 1.367521 0.000000 5 C 2.465879 2.892308 2.473989 1.454531 0.000000 6 C 1.370185 2.440098 2.797241 2.444606 1.450297 7 H 2.143499 3.427138 3.882560 3.425813 2.169898 8 O 3.615999 4.148166 3.618989 2.378500 1.255870 9 H 3.870089 3.421755 2.139520 1.085771 2.169603 10 H 3.397207 2.150463 1.085773 2.136545 3.460118 11 C 2.469365 1.432406 2.501787 3.752528 4.324431 12 O 3.641954 2.398797 2.966868 4.330348 5.190201 13 H 2.595189 2.137345 3.450199 4.570332 4.861539 14 H 1.089064 2.154964 3.403511 3.873456 3.449731 6 7 8 9 10 6 C 0.000000 7 H 1.085447 0.000000 8 O 2.378486 2.625138 0.000000 9 H 3.422742 4.314459 2.616861 0.000000 10 H 3.882704 4.968107 4.510416 2.480609 0.000000 11 C 3.737488 4.612179 5.580297 4.638825 2.707318 12 O 4.828400 5.767492 6.429123 5.027308 2.687184 13 H 3.964628 4.641612 6.094017 5.542832 3.799031 14 H 2.130946 2.470992 4.504412 4.959092 4.289710 11 12 13 14 11 C 0.000000 12 O 1.234360 0.000000 13 H 1.116845 2.022541 0.000000 14 H 2.663611 3.897521 2.307664 0.000000 Stoichiometry C7H5O2(1-) Framework group CS[SG(C7H5O2)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273677 0.373080 0.000000 2 6 0 -0.000000 0.992403 -0.000000 3 6 0 -1.134837 0.140273 -0.000000 4 6 0 -1.009093 -1.221455 -0.000000 5 6 0 0.284833 -1.885846 0.000000 6 6 0 1.424416 -0.988788 0.000000 7 1 0 2.409433 -1.444789 0.000000 8 8 0 0.401872 -3.136251 0.000000 9 1 0 -1.884655 -1.863553 -0.000000 10 1 0 -2.115516 0.606290 -0.000000 11 6 0 -0.106310 2.420859 -0.000000 12 8 0 -1.132304 3.107140 -0.000000 13 1 0 0.883213 2.938727 0.000000 14 1 0 2.154865 1.013055 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1479553 1.0093092 0.8438615 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.8588500000D+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 **** 9 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 12 0 S 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 **** 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 **** There are 214 symmetry adapted cartesian basis functions of A' symmetry. There are 77 symmetry adapted cartesian basis functions of A" symmetry. There are 196 symmetry adapted basis functions of A' symmetry. There are 77 symmetry adapted basis functions of A" symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 385.5642163134 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 2.90D-06 NBF= 196 77 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 196 77 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. EnCoef did 2 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -420.393671217 A.U. after 18 cycles NFock= 18 Conv=0.60D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.95464 -18.91370 -10.09909 -10.07505 -10.03860 Alpha occ. eigenvalues -- -10.03311 -10.01889 -10.01565 -10.01396 -0.87781 Alpha occ. eigenvalues -- -0.83750 -0.69910 -0.60510 -0.58954 -0.47891 Alpha occ. eigenvalues -- -0.45860 -0.41780 -0.35495 -0.32177 -0.30796 Alpha occ. eigenvalues -- -0.28071 -0.27714 -0.26662 -0.25614 -0.22856 Alpha occ. eigenvalues -- -0.22731 -0.20115 -0.16639 -0.11831 -0.10919 Alpha occ. eigenvalues -- -0.07964 -0.04985 Alpha virt. eigenvalues -- 0.09750 0.11655 0.13190 0.13287 0.13945 Alpha virt. eigenvalues -- 0.15520 0.15827 0.16211 0.18082 0.18880 Alpha virt. eigenvalues -- 0.19212 0.20013 0.20227 0.21228 0.22174 Alpha virt. eigenvalues -- 0.23944 0.24413 0.25629 0.25778 0.26478 Alpha virt. eigenvalues -- 0.26527 0.28047 0.28343 0.28455 0.29749 Alpha virt. eigenvalues -- 0.30522 0.31591 0.32170 0.33113 0.33314 Alpha virt. eigenvalues -- 0.34049 0.34401 0.34589 0.36318 0.36879 Alpha virt. eigenvalues -- 0.37401 0.38729 0.39040 0.40508 0.41835 Alpha virt. eigenvalues -- 0.42250 0.42534 0.43330 0.44961 0.45932 Alpha virt. eigenvalues -- 0.47275 0.48177 0.50957 0.52986 0.54156 Alpha virt. eigenvalues -- 0.55674 0.59363 0.62077 0.63101 0.63385 Alpha virt. eigenvalues -- 0.65351 0.65475 0.65968 0.67356 0.68159 Alpha virt. eigenvalues -- 0.68370 0.71684 0.72328 0.73582 0.74093 Alpha virt. eigenvalues -- 0.74124 0.76749 0.77284 0.78780 0.79219 Alpha virt. eigenvalues -- 0.82344 0.82835 0.83199 0.85069 0.86022 Alpha virt. eigenvalues -- 0.88581 0.88882 0.90977 0.91280 0.91699 Alpha virt. eigenvalues -- 0.92462 0.93608 0.95740 0.96368 0.97429 Alpha virt. eigenvalues -- 0.99216 1.01417 1.02403 1.02609 1.05397 Alpha virt. eigenvalues -- 1.05437 1.09937 1.16203 1.17863 1.19169 Alpha virt. eigenvalues -- 1.20764 1.21877 1.25389 1.27681 1.27828 Alpha virt. eigenvalues -- 1.29679 1.30568 1.31965 1.35241 1.36017 Alpha virt. eigenvalues -- 1.38151 1.38387 1.38822 1.39288 1.41779 Alpha virt. eigenvalues -- 1.44073 1.47662 1.49108 1.49527 1.51235 Alpha virt. eigenvalues -- 1.53570 1.58563 1.61195 1.64149 1.64725 Alpha virt. eigenvalues -- 1.66857 1.71428 1.76294 1.77031 1.80317 Alpha virt. eigenvalues -- 1.81755 1.85831 1.86451 1.87583 1.91384 Alpha virt. eigenvalues -- 1.91941 1.94724 1.95468 1.98795 2.03679 Alpha virt. eigenvalues -- 2.07451 2.12139 2.13881 2.18649 2.22646 Alpha virt. eigenvalues -- 2.23887 2.30921 2.39540 2.44702 2.47431 Alpha virt. eigenvalues -- 2.53595 2.62221 2.64409 2.71248 2.74887 Alpha virt. eigenvalues -- 2.78562 2.81293 2.81420 2.84399 2.88362 Alpha virt. eigenvalues -- 2.88763 2.89706 2.90618 2.91353 3.00237 Alpha virt. eigenvalues -- 3.00611 3.02477 3.03685 3.07497 3.15055 Alpha virt. eigenvalues -- 3.23485 3.24028 3.25600 3.26068 3.29193 Alpha virt. eigenvalues -- 3.29328 3.29703 3.38359 3.44343 3.46336 Alpha virt. eigenvalues -- 3.48394 3.48578 3.50806 3.50966 3.53026 Alpha virt. eigenvalues -- 3.53189 3.54966 3.60232 3.60639 3.62958 Alpha virt. eigenvalues -- 3.63033 3.69494 3.70373 3.72442 3.73084 Alpha virt. eigenvalues -- 3.75098 3.75870 3.80064 3.80473 3.83839 Alpha virt. eigenvalues -- 3.84755 3.86573 3.90424 3.91170 3.93140 Alpha virt. eigenvalues -- 3.97036 4.03820 4.06717 4.08943 4.10095 Alpha virt. eigenvalues -- 4.18031 4.22972 4.25226 4.27856 4.32738 Alpha virt. eigenvalues -- 4.57079 4.67922 4.84470 4.86920 5.06479 Alpha virt. eigenvalues -- 5.19711 5.25994 5.31036 5.38066 5.59610 Alpha virt. eigenvalues -- 6.16321 6.19787 6.95472 7.00594 7.01791 Alpha virt. eigenvalues -- 7.07105 7.17636 7.22670 7.38046 7.39497 Alpha virt. eigenvalues -- 7.44154 7.46728 23.88127 24.10953 24.19328 Alpha virt. eigenvalues -- 24.20722 24.25616 24.28495 24.35707 50.15439 Alpha virt. eigenvalues -- 50.24461 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -18.95464 -18.91370 -10.09909 -10.07505 -10.03860 1 1 C 1S 0.00001 0.00000 -0.00005 -0.00006 0.56281 2 2S -0.00003 -0.00001 0.00003 0.00001 0.46298 3 2PX 0.00000 -0.00008 -0.00002 -0.00006 0.00026 4 2PY 0.00007 -0.00006 0.00014 -0.00020 0.00028 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00060 0.00060 -0.00138 -0.00061 0.02369 7 3PX -0.00027 0.00047 0.00073 0.00046 -0.00179 8 3PY -0.00005 -0.00004 -0.00068 0.00148 -0.00099 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.01363 -0.00881 0.00067 -0.00599 -0.01345 11 4PX 0.00364 0.00190 -0.00232 0.00216 0.00873 12 4PY 0.00261 0.00351 -0.00019 0.00525 0.00243 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5S -0.02062 0.00103 -0.08789 -0.06302 -0.00195 15 5PX 0.00815 0.00471 0.00802 0.00807 -0.00002 16 5PY -0.00898 -0.00399 0.01073 0.00854 0.00178 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6D 0 0.00001 -0.00000 0.00011 0.00013 -0.00110 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 21 6D+2 0.00003 -0.00002 -0.00004 0.00005 -0.00003 22 6D-2 -0.00004 -0.00001 -0.00004 0.00010 -0.00010 23 7D 0 0.00019 0.00024 -0.00103 -0.00067 0.00012 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 0.00074 0.00027 0.00177 0.00145 -0.00045 27 7D-2 0.00081 -0.00079 0.00514 -0.00165 -0.00120 28 2 C 1S -0.00000 -0.00000 0.00153 -0.00013 0.00695 29 2S 0.00001 0.00001 0.00117 0.00003 0.00571 30 2PX 0.00001 -0.00000 -0.00005 0.00001 0.00073 31 2PY 0.00005 0.00005 0.00073 -0.00008 -0.00033 32 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 3S 0.00022 -0.00038 0.00322 -0.00134 0.00185 34 3PX 0.00004 0.00001 0.00015 -0.00011 -0.00234 35 3PY -0.00020 -0.00021 -0.00254 0.00091 0.00121 36 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 4S -0.00389 0.00280 -0.01338 -0.00331 -0.00248 38 4PX 0.01204 0.00016 0.00213 0.00023 0.00600 39 4PY -0.00437 -0.00284 0.00424 -0.00477 -0.01100 40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5S 0.00310 0.01546 0.06103 0.02092 0.01376 42 5PX 0.02411 -0.00024 0.01948 0.00619 -0.00325 43 5PY 0.00585 -0.00084 -0.00182 -0.03671 -0.02181 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6D 0 0.00002 -0.00000 -0.00019 0.00002 -0.00012 46 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 6D+2 0.00001 -0.00005 -0.00031 -0.00009 0.00012 49 6D-2 -0.00011 -0.00001 -0.00000 -0.00002 -0.00013 50 7D 0 0.00023 -0.00011 0.00269 0.00037 0.00185 51 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 7D+2 0.00033 0.00005 0.00880 -0.00040 -0.00496 54 7D-2 0.00177 0.00005 0.00045 0.00007 0.00513 55 3 C 1S -0.00001 0.00000 -0.00002 -0.00005 -0.00023 56 2S 0.00002 -0.00001 0.00001 0.00001 -0.00012 57 2PX 0.00002 0.00009 -0.00007 0.00011 0.00025 58 2PY -0.00004 -0.00004 0.00014 -0.00018 -0.00001 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00049 0.00061 -0.00085 -0.00060 -0.00130 61 3PX -0.00036 -0.00046 0.00005 -0.00083 -0.00200 62 3PY -0.00003 -0.00014 -0.00056 0.00129 -0.00020 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00626 -0.00919 0.00532 -0.00654 0.00574 65 4PX 0.00170 -0.00273 0.00494 -0.00357 -0.00368 66 4PY 0.00332 0.00307 0.00052 0.00455 0.00068 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5S 0.04139 -0.00003 -0.01839 -0.06198 -0.05332 69 5PX 0.00822 -0.00393 -0.00153 -0.00777 -0.00808 70 5PY 0.00757 -0.00466 0.00717 0.01099 0.00563 71 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D 0 -0.00000 -0.00000 0.00011 0.00012 0.00014 73 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 74 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 75 6D+2 -0.00003 -0.00002 -0.00005 0.00009 0.00009 76 6D-2 -0.00010 -0.00000 0.00006 -0.00008 -0.00012 77 7D 0 -0.00009 0.00027 -0.00109 -0.00062 -0.00131 78 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 79 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 80 7D+2 -0.00035 -0.00007 0.00416 0.00058 -0.00371 81 7D-2 0.00035 0.00082 -0.00404 0.00209 -0.00008 82 4 C 1S 0.00000 -0.00001 -0.00001 0.00173 -0.00041 83 2S -0.00001 0.00007 0.00000 0.00142 -0.00015 84 2PX -0.00003 0.00001 0.00015 0.00049 0.00008 85 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-0.52344 42 5PX 0.04392 43 5PY -0.27578 44 5PZ -0.03260 45 6D 0 0.00176 46 6D+1 0.00164 47 6D-1 0.00117 48 6D+2 0.00605 49 6D-2 0.00601 50 7D 0 0.00549 51 7D+1 0.02603 52 7D-1 0.01915 53 7D+2 0.02897 54 7D-2 0.01983 55 3 C 1S 1.10333 56 2S 0.88496 57 2PX 0.23477 58 2PY 0.24835 59 2PZ 0.16584 60 3S 0.78345 61 3PX 0.51277 62 3PY 0.53752 63 3PZ 0.40563 64 4S 0.38641 65 4PX 0.25065 66 4PY 0.14016 67 4PZ 0.34297 68 5S 0.03881 69 5PX 0.05911 70 5PY -0.03326 71 5PZ 0.04840 72 6D 0 0.00166 73 6D+1 0.00081 74 6D-1 0.00247 75 6D+2 0.00518 76 6D-2 0.00559 77 7D 0 0.00367 78 7D+1 0.00914 79 7D-1 0.02857 80 7D+2 0.01696 81 7D-2 0.02742 82 4 C 1S 1.10326 83 2S 0.88515 84 2PX 0.22681 85 2PY 0.24318 86 2PZ 0.18292 87 3S 0.77396 88 3PX 0.50021 89 3PY 0.52178 90 3PZ 0.43976 91 4S 0.40469 92 4PX 0.22698 93 4PY 0.17865 94 4PZ 0.38605 95 5S -0.16618 96 5PX 0.05183 97 5PY -0.12631 98 5PZ 0.03671 99 6D 0 0.00162 100 6D+1 0.00053 101 6D-1 0.00151 102 6D+2 0.00507 103 6D-2 0.00536 104 7D 0 0.00354 105 7D+1 0.00861 106 7D-1 0.01569 107 7D+2 0.01038 108 7D-2 0.02554 109 5 C 1S 1.10357 110 2S 0.88494 111 2PX 0.23493 112 2PY 0.23667 113 2PZ 0.15301 114 3S 0.78651 115 3PX 0.53286 116 3PY 0.48684 117 3PZ 0.38227 118 4S 0.22998 119 4PX 0.05670 120 4PY -0.07536 121 4PZ 0.24736 122 5S 0.15023 123 5PX 0.29402 124 5PY 0.08570 125 5PZ 0.01927 126 6D 0 0.00255 127 6D+1 0.00135 128 6D-1 0.00662 129 6D+2 0.00944 130 6D-2 0.01436 131 7D 0 0.00439 132 7D+1 0.01967 133 7D-1 0.05413 134 7D+2 0.03624 135 7D-2 0.10544 136 6 C 1S 1.10324 137 2S 0.88517 138 2PX 0.22581 139 2PY 0.24191 140 2PZ 0.18712 141 3S 0.77152 142 3PX 0.49502 143 3PY 0.52292 144 3PZ 0.44818 145 4S 0.40475 146 4PX 0.23061 147 4PY 0.17984 148 4PZ 0.39246 149 5S -0.13479 150 5PX 0.03650 151 5PY -0.09413 152 5PZ 0.03931 153 6D 0 0.00163 154 6D+1 0.00048 155 6D-1 0.00157 156 6D+2 0.00513 157 6D-2 0.00526 158 7D 0 0.00365 159 7D+1 0.00621 160 7D-1 0.01866 161 7D+2 0.01131 162 7D-2 0.02229 163 7 H 1S 0.28053 164 2S 0.53125 165 3S 0.11269 166 4PX 0.01445 167 4PY 0.00601 168 4PZ 0.00714 169 8 O 1S 1.08393 170 2S 0.90898 171 2PX 0.37901 172 2PY 0.29275 173 2PZ 0.29863 174 3S 1.00182 175 3PX 0.75782 176 3PY 0.62523 177 3PZ 0.62301 178 4S 0.93185 179 4PX 0.63040 180 4PY 0.37280 181 4PZ 0.53604 182 5S 0.06302 183 5PX 0.07031 184 5PY -0.00593 185 5PZ 0.04228 186 6D 0 0.00041 187 6D+1 0.00001 188 6D-1 0.00052 189 6D+2 0.00127 190 6D-2 0.00046 191 7D 0 0.00204 192 7D+1 0.00007 193 7D-1 0.01039 194 7D+2 0.00629 195 7D-2 0.00633 196 9 H 1S 0.28057 197 2S 0.52967 198 3S 0.11047 199 4PX 0.01211 200 4PY 0.00841 201 4PZ 0.00688 202 10 H 1S 0.28035 203 2S 0.52160 204 3S 0.08869 205 4PX 0.01473 206 4PY 0.00665 207 4PZ 0.00589 208 11 C 1S 1.10363 209 2S 0.88467 210 2PX 0.23386 211 2PY 0.24200 212 2PZ 0.14923 213 3S 0.79342 214 3PX 0.47117 215 3PY 0.52133 216 3PZ 0.35964 217 4S 0.27345 218 4PX 0.07824 219 4PY 0.12418 220 4PZ 0.27815 221 5S 0.27373 222 5PX 0.01488 223 5PY 0.02738 224 5PZ 0.04366 225 6D 0 0.00257 226 6D+1 0.00345 227 6D-1 0.00361 228 6D+2 0.01319 229 6D-2 0.01040 230 7D 0 0.00165 231 7D+1 0.01711 232 7D-1 0.03877 233 7D+2 0.06796 234 7D-2 0.04375 235 12 O 1S 1.08394 236 2S 0.90905 237 2PX 0.32728 238 2PY 0.35675 239 2PZ 0.28594 240 3S 1.00832 241 3PX 0.67920 242 3PY 0.72811 243 3PZ 0.60215 244 4S 0.90642 245 4PX 0.42184 246 4PY 0.54433 247 4PZ 0.51198 248 5S 0.04712 249 5PX 0.02134 250 5PY 0.03319 251 5PZ 0.03098 252 6D 0 0.00044 253 6D+1 0.00042 254 6D-1 0.00019 255 6D+2 0.00063 256 6D-2 0.00127 257 7D 0 0.00188 258 7D+1 0.00802 259 7D-1 0.00360 260 7D+2 0.00647 261 7D-2 0.00626 262 13 H 1S 0.27953 263 2S 0.52956 264 3S 0.14316 265 4PX 0.01334 266 4PY 0.00610 267 4PZ 0.00377 268 14 H 1S 0.28128 269 2S 0.53453 270 3S 0.10955 271 4PX 0.01254 272 4PY 0.00834 273 4PZ 0.00618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.018412 -0.359853 -0.055521 -0.120743 0.458493 -0.925223 2 C -0.359853 6.723990 0.892861 -0.042418 -0.332681 -0.466132 3 C -0.055521 0.892861 8.344009 -1.635093 0.796609 -1.006083 4 C -0.120743 -0.042418 -1.635093 8.296514 -0.403696 -0.877761 5 C 0.458493 -0.332681 0.796609 -0.403696 5.587158 -0.402608 6 C -0.925223 -0.466132 -1.006083 -0.877761 -0.402608 8.791288 7 H -0.088397 -0.002698 -0.030800 0.072009 -0.006829 0.381363 8 O -0.063576 0.020367 -0.064751 -0.180440 0.592509 -0.193870 9 H -0.028082 0.027448 -0.163356 0.433447 -0.026176 0.080373 10 H 0.069064 -0.026643 0.370307 -0.054472 0.001565 -0.034431 11 C 0.233213 -0.822696 -0.896517 0.409243 -0.165140 0.473316 12 O 0.000050 0.078647 -0.232798 0.061590 -0.016051 0.031711 13 H 0.147891 -0.443835 -0.129447 0.011919 -0.005893 0.100989 14 H 0.313576 -0.067551 0.021946 -0.022804 -0.013588 0.058678 7 8 9 10 11 12 1 C -0.088397 -0.063576 -0.028082 0.069064 0.233213 0.000050 2 C -0.002698 0.020367 0.027448 -0.026643 -0.822696 0.078647 3 C -0.030800 -0.064751 -0.163356 0.370307 -0.896517 -0.232798 4 C 0.072009 -0.180440 0.433447 -0.054472 0.409243 0.061590 5 C -0.006829 0.592509 -0.026176 0.001565 -0.165140 -0.016051 6 C 0.381363 -0.193870 0.080373 -0.034431 0.473316 0.031711 7 H 0.626696 0.007486 -0.000644 0.000148 0.004213 -0.000015 8 O 0.007486 8.510487 0.007689 -0.000868 0.005615 -0.000003 9 H -0.000644 0.007689 0.622590 -0.009724 0.004242 0.000101 10 H 0.000148 -0.000868 -0.009724 0.598991 0.001658 0.003061 11 C 0.004213 0.005615 0.004242 0.001658 5.808895 0.365749 12 O -0.000015 -0.000003 0.000101 0.003061 0.365749 8.328232 13 H 0.000009 -0.000008 0.000043 -0.000031 0.636410 -0.093465 14 H -0.010470 -0.000900 0.000155 -0.000715 0.016909 0.000315 13 14 1 C 0.147891 0.313576 2 C -0.443835 -0.067551 3 C -0.129447 0.021946 4 C 0.011919 -0.022804 5 C -0.005893 -0.013588 6 C 0.100989 0.058678 7 H 0.000009 -0.010470 8 O -0.000008 -0.000900 9 H 0.000043 0.000155 10 H -0.000031 -0.000715 11 C 0.636410 0.016909 12 O -0.093465 0.000315 13 H 0.741714 0.009169 14 H 0.009169 0.647692 Mulliken charges: 1 1 C -0.599303 2 C 0.821196 3 C -0.211366 4 C 0.052704 5 C -0.063673 6 C -0.011611 7 H 0.047926 8 O -0.639738 9 H 0.051892 10 H 0.082089 11 C -0.075112 12 O -0.527125 13 H 0.024535 14 H 0.047586 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.551717 2 C 0.821196 3 C -0.129277 4 C 0.104596 5 C -0.063673 6 C 0.036315 8 O -0.639738 11 C -0.050576 12 O -0.527125 Electronic spatial extent (au): = 1292.4156 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2597 Y= 2.0320 Z= 0.0000 Tot= 2.3908 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3753 YY= -100.8495 ZZ= -57.4671 XY= 12.1201 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.8553 YY= -28.6189 ZZ= 14.7636 XY= 12.1201 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9311 YYY= 25.1616 ZZZ= -0.0000 XYY= 16.4880 XXY= -7.8797 XXZ= 0.0000 XZZ= -1.9798 YZZ= 1.7067 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -405.0545 YYYY= -1832.9609 ZZZZ= -70.1782 XXXY= 103.2139 XXXZ= -0.0000 YYYX= 223.2780 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -324.0095 XXZZ= -87.6943 YYZZ= -228.4432 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 28.6447 N-N= 3.855642163134D+02 E-N=-1.764612462713D+03 KE= 4.187727539229D+02 Symmetry A' KE= 4.045865222298D+02 Symmetry A" KE= 1.418623169317D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -18.954644 29.128635 2 O -18.913701 29.127979 3 O -10.099089 15.955902 4 O -10.075052 15.957476 5 O -10.038596 15.952357 6 O -10.033108 15.952025 7 O -10.018893 15.951388 8 O -10.015647 15.952289 9 O -10.013960 15.952132 10 O -0.877806 2.672835 11 O -0.837497 2.587344 12 O -0.699098 1.570473 13 O -0.605103 1.600703 14 O -0.589543 1.730703 15 O -0.478907 1.717765 16 O -0.458595 1.512725 17 O -0.417796 1.400472 18 O -0.354950 1.302432 19 O -0.321775 1.762694 20 O -0.307958 1.507722 21 O -0.280711 1.570507 22 O -0.277137 1.482646 23 O -0.266617 1.949505 24 O -0.256138 1.245315 25 O -0.228564 1.501323 26 O -0.227315 2.050179 27 O -0.201149 1.475302 28 O -0.166391 1.584457 29 O -0.118314 1.100758 30 O -0.109189 2.174622 31 O -0.079643 2.294451 32 O -0.049854 1.661263 33 V 0.097498 1.702168 34 V 0.116550 0.245449 35 V 0.131895 1.120010 36 V 0.132866 0.231275 37 V 0.139450 0.222976 38 V 0.155199 0.385949 39 V 0.158272 0.252288 40 V 0.162114 0.233407 41 V 0.180823 0.226722 42 V 0.188803 0.242827 43 V 0.192124 0.219393 44 V 0.200132 0.300538 45 V 0.202273 0.415563 46 V 0.212283 1.227428 47 V 0.221739 0.263986 48 V 0.239441 0.311798 49 V 0.244131 0.281621 50 V 0.256294 0.371235 51 V 0.257781 0.480478 52 V 0.264777 0.312489 53 V 0.265270 0.519861 54 V 0.280474 0.583498 55 V 0.283426 0.587420 56 V 0.284547 0.379024 57 V 0.297487 0.499582 58 V 0.305221 0.428712 59 V 0.315908 0.617976 60 V 0.321698 0.523382 61 V 0.331134 1.596550 62 V 0.333144 0.744726 63 V 0.340495 0.496111 64 V 0.344011 0.747612 65 V 0.345886 0.547167 66 V 0.363178 0.616161 67 V 0.368792 0.616460 68 V 0.374010 0.584226 69 V 0.387287 0.879829 70 V 0.390401 0.704108 71 V 0.405078 0.998409 72 V 0.418351 1.326599 73 V 0.422497 0.871133 74 V 0.425338 0.829115 75 V 0.433304 0.963780 76 V 0.449611 1.205213 77 V 0.459325 1.067566 78 V 0.472750 1.169721 79 V 0.481774 0.820567 80 V 0.509571 1.516481 81 V 0.529855 1.875228 82 V 0.541558 1.284347 83 V 0.556740 1.802297 84 V 0.593629 1.893802 85 V 0.620773 1.764651 86 V 0.631014 1.557635 87 V 0.633845 1.187503 88 V 0.653506 1.481517 89 V 0.654746 1.764227 90 V 0.659680 1.291706 91 V 0.673556 1.361144 92 V 0.681589 1.930233 93 V 0.683697 1.355887 94 V 0.716844 1.434189 95 V 0.723280 1.360701 96 V 0.735818 1.447394 97 V 0.740932 1.488704 98 V 0.741241 1.723337 99 V 0.767491 1.318529 100 V 0.772842 2.004603 101 V 0.787802 2.135251 102 V 0.792188 1.448678 103 V 0.823444 1.544305 104 V 0.828354 1.681191 105 V 0.831991 1.628512 106 V 0.850694 2.131239 107 V 0.860222 2.206667 108 V 0.885809 1.878602 109 V 0.888821 1.374880 110 V 0.909771 1.402017 111 V 0.912800 2.148109 112 V 0.916992 2.456741 113 V 0.924616 2.064642 114 V 0.936084 1.490293 115 V 0.957402 1.995811 116 V 0.963684 1.611509 117 V 0.974288 2.085879 118 V 0.992165 1.916778 119 V 1.014170 1.929259 120 V 1.024032 1.695665 121 V 1.026088 1.639646 122 V 1.053973 1.653925 123 V 1.054374 1.801556 124 V 1.099368 1.490098 125 V 1.162029 2.040832 126 V 1.178633 1.882384 127 V 1.191695 1.710778 128 V 1.207641 1.789513 129 V 1.218768 1.980330 130 V 1.253892 1.707622 131 V 1.276811 2.469363 132 V 1.278277 2.168154 133 V 1.296786 2.354576 134 V 1.305677 2.223747 135 V 1.319650 2.458623 136 V 1.352412 2.334718 137 V 1.360170 1.927138 138 V 1.381510 1.973191 139 V 1.383866 2.367919 140 V 1.388221 2.327412 141 V 1.392883 2.066129 142 V 1.417795 2.661732 143 V 1.440733 2.636786 144 V 1.476624 2.504904 145 V 1.491078 2.498869 146 V 1.495268 2.255460 147 V 1.512352 2.535978 148 V 1.535700 2.436466 149 V 1.585627 2.730011 150 V 1.611955 2.787468 151 V 1.641494 2.135267 152 V 1.647246 2.652171 153 V 1.668568 2.727869 154 V 1.714284 2.366277 155 V 1.762944 3.208382 156 V 1.770314 3.078740 157 V 1.803169 2.865635 158 V 1.817550 3.191631 159 V 1.858306 3.044684 160 V 1.864509 2.481126 161 V 1.875827 3.311552 162 V 1.913836 2.530116 163 V 1.919411 2.853603 164 V 1.947235 3.075377 165 V 1.954685 3.199747 166 V 1.987947 2.669484 167 V 2.036792 2.751994 168 V 2.074513 4.074958 169 V 2.121393 2.768427 170 V 2.138812 2.930867 171 V 2.186491 3.242795 172 V 2.226465 2.945678 173 V 2.238874 3.349715 174 V 2.309209 3.662281 175 V 2.395401 3.230494 176 V 2.447021 3.934811 177 V 2.474307 4.415915 178 V 2.535950 3.963250 179 V 2.622209 3.746142 180 V 2.644088 3.833772 181 V 2.712485 3.886935 182 V 2.748867 4.031873 183 V 2.785619 6.235715 184 V 2.812933 4.008775 185 V 2.814197 3.943721 186 V 2.843994 4.389719 187 V 2.883623 4.118490 188 V 2.887634 6.144207 189 V 2.897062 4.066141 190 V 2.906175 4.184611 191 V 2.913531 4.367791 192 V 3.002366 4.489317 193 V 3.006114 6.276402 194 V 3.024773 6.185475 195 V 3.036851 6.241628 196 V 3.074972 6.294376 197 V 3.150552 5.172440 198 V 3.234845 6.157715 199 V 3.240282 5.859542 200 V 3.256000 5.192788 201 V 3.260679 5.522112 202 V 3.291928 4.970860 203 V 3.293280 5.153442 204 V 3.297028 5.101877 205 V 3.383593 5.536880 206 V 3.443432 5.031489 207 V 3.463357 4.953054 208 V 3.483945 5.045215 209 V 3.485784 5.460458 210 V 3.508064 5.091356 211 V 3.509659 6.026592 212 V 3.530263 6.354409 213 V 3.531893 5.009826 214 V 3.549663 6.137003 215 V 3.602317 6.276128 216 V 3.606389 5.901729 217 V 3.629584 5.241315 218 V 3.630335 5.671004 219 V 3.694938 6.164978 220 V 3.703732 5.269913 221 V 3.724424 5.281061 222 V 3.730843 6.555038 223 V 3.750979 6.214747 224 V 3.758697 5.320649 225 V 3.800641 5.404945 226 V 3.804730 6.164375 227 V 3.838389 5.360885 228 V 3.847547 6.488901 229 V 3.865733 6.222255 230 V 3.904243 6.281696 231 V 3.911699 5.513529 232 V 3.931404 6.190673 233 V 3.970361 6.002807 234 V 4.038201 6.040454 235 V 4.067175 6.161061 236 V 4.089430 6.422663 237 V 4.100949 6.247304 238 V 4.180312 6.234903 239 V 4.229721 6.137822 240 V 4.252258 6.466928 241 V 4.278561 6.213286 242 V 4.327381 6.343186 243 V 4.570786 7.254372 244 V 4.679216 6.850838 245 V 4.844699 7.273475 246 V 4.869203 7.631348 247 V 5.064795 8.327984 248 V 5.197113 11.794900 249 V 5.259944 11.824304 250 V 5.310363 8.961007 251 V 5.380665 11.617769 252 V 5.596101 11.219336 253 V 6.163213 12.234509 254 V 6.197871 12.208688 255 V 6.954718 10.191508 256 V 7.005935 10.201247 257 V 7.017910 10.257769 258 V 7.071054 10.280500 259 V 7.176362 10.426695 260 V 7.226704 10.434780 261 V 7.380464 10.635819 262 V 7.394975 10.642876 263 V 7.441541 10.686089 264 V 7.467276 10.654433 265 V 23.881272 60.295542 266 V 24.109527 60.327621 267 V 24.193284 60.373879 268 V 24.207219 60.378941 269 V 24.256160 60.440232 270 V 24.284947 60.479777 271 V 24.357074 60.472708 272 V 50.154390 123.692299 273 V 50.244610 123.682596 Total kinetic energy from orbitals= 4.187727539229D+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: C7H5O2(-1) 4'-hydroxyacetophenone conjugate base Storage needed: 224799 in NPA, 299158 in NBO (********** available) GSVD: LWork= 35337 too small for GESVD, short by 41805 words or 41805 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99909 -9.88819 2 C 1 S Val( 2S) 0.93764 -0.01546 3 C 1 S Ryd( 4S) 0.00098 1.51195 4 C 1 S Ryd( 3S) 0.00013 1.28597 5 C 1 S Ryd( 5S) 0.00002 21.14256 6 C 1 px Val( 2p) 1.11253 0.09743 7 C 1 px Ryd( 4p) 0.00540 1.09085 8 C 1 px Ryd( 3p) 0.00043 0.69892 9 C 1 px Ryd( 5p) 0.00010 3.59064 10 C 1 py Val( 2p) 1.10967 0.08807 11 C 1 py Ryd( 4p) 0.00489 1.14077 12 C 1 py Ryd( 3p) 0.00031 0.67054 13 C 1 py Ryd( 5p) 0.00015 3.69979 14 C 1 pz Val( 2p) 0.98469 0.03089 15 C 1 pz Ryd( 4p) 0.00116 0.61922 16 C 1 pz Ryd( 3p) 0.00058 0.46208 17 C 1 pz Ryd( 5p) 0.00001 2.92690 18 C 1 dxy Ryd( 3d) 0.00060 2.46292 19 C 1 dxy Ryd( 4d) 0.00075 3.72450 20 C 1 dxz Ryd( 3d) 0.00023 1.67572 21 C 1 dxz Ryd( 4d) 0.00009 2.98938 22 C 1 dyz Ryd( 3d) 0.00061 1.69747 23 C 1 dyz Ryd( 4d) 0.00011 3.01758 24 C 1 dx2y2 Ryd( 3d) 0.00090 2.36337 25 C 1 dx2y2 Ryd( 4d) 0.00026 3.63002 26 C 1 dz2 Ryd( 3d) 0.00126 2.12646 27 C 1 dz2 Ryd( 4d) 0.00014 3.35797 28 C 2 S Cor( 1S) 1.99895 -9.87452 29 C 2 S Val( 2S) 0.89875 0.01493 30 C 2 S Ryd( 4S) 0.00124 1.07785 31 C 2 S Ryd( 3S) 0.00008 0.85947 32 C 2 S Ryd( 5S) 0.00002 22.21438 33 C 2 px Val( 2p) 1.09635 0.08633 34 C 2 px Ryd( 4p) 0.00464 1.37629 35 C 2 px Ryd( 3p) 0.00026 0.94968 36 C 2 px Ryd( 5p) 0.00013 3.33355 37 C 2 py Val( 2p) 1.09720 0.07900 38 C 2 py Ryd( 4p) 0.00620 1.61189 39 C 2 py Ryd( 3p) 0.00020 1.12055 40 C 2 py Ryd( 5p) 0.00009 3.34121 41 C 2 pz Val( 2p) 1.16105 0.04012 42 C 2 pz Ryd( 4p) 0.00284 0.69369 43 C 2 pz Ryd( 3p) 0.00041 0.62688 44 C 2 pz Ryd( 5p) 0.00002 2.80279 45 C 2 dxy Ryd( 3d) 0.00064 2.05011 46 C 2 dxy Ryd( 4d) 0.00074 3.89582 47 C 2 dxz Ryd( 3d) 0.00018 1.30811 48 C 2 dxz Ryd( 4d) 0.00024 3.44925 49 C 2 dyz Ryd( 3d) 0.00054 1.26374 50 C 2 dyz Ryd( 4d) 0.00018 3.44831 51 C 2 dx2y2 Ryd( 3d) 0.00074 2.35098 52 C 2 dx2y2 Ryd( 4d) 0.00069 3.88331 53 C 2 dz2 Ryd( 3d) 0.00110 1.78920 54 C 2 dz2 Ryd( 4d) 0.00004 3.62712 55 C 3 S Cor( 1S) 1.99907 -9.88262 56 C 3 S Val( 2S) 0.93989 -0.00993 57 C 3 S Ryd( 4S) 0.00146 1.40343 58 C 3 S Ryd( 3S) 0.00013 0.75841 59 C 3 S Ryd( 5S) 0.00002 21.87076 60 C 3 px Val( 2p) 1.14393 0.09873 61 C 3 px Ryd( 4p) 0.00549 1.27622 62 C 3 px Ryd( 3p) 0.00042 0.70348 63 C 3 px Ryd( 5p) 0.00011 3.41812 64 C 3 py Val( 2p) 1.09160 0.09662 65 C 3 py Ryd( 4p) 0.00487 1.18340 66 C 3 py Ryd( 3p) 0.00026 0.82967 67 C 3 py Ryd( 5p) 0.00017 3.57901 68 C 3 pz Val( 2p) 0.96533 0.03808 69 C 3 pz Ryd( 4p) 0.00137 0.67971 70 C 3 pz Ryd( 3p) 0.00089 0.45353 71 C 3 pz Ryd( 5p) 0.00001 2.89461 72 C 3 dxy Ryd( 3d) 0.00090 2.38690 73 C 3 dxy Ryd( 4d) 0.00044 3.68931 74 C 3 dxz Ryd( 3d) 0.00027 1.68382 75 C 3 dxz Ryd( 4d) 0.00009 2.94705 76 C 3 dyz Ryd( 3d) 0.00045 1.73443 77 C 3 dyz Ryd( 4d) 0.00015 3.02295 78 C 3 dx2y2 Ryd( 3d) 0.00096 2.43379 79 C 3 dx2y2 Ryd( 4d) 0.00039 3.67260 80 C 3 dz2 Ryd( 3d) 0.00127 2.19668 81 C 3 dz2 Ryd( 4d) 0.00009 3.39786 82 C 4 S Cor( 1S) 1.99906 -9.87331 83 C 4 S Val( 2S) 0.97374 -0.02382 84 C 4 S Ryd( 4S) 0.00223 1.29715 85 C 4 S Ryd( 3S) 0.00006 0.78420 86 C 4 S Ryd( 5S) 0.00001 22.17084 87 C 4 px Val( 2p) 1.12431 0.09720 88 C 4 px Ryd( 4p) 0.00450 1.19161 89 C 4 px Ryd( 3p) 0.00048 0.96246 90 C 4 px Ryd( 5p) 0.00013 3.27286 91 C 4 py Val( 2p) 1.10152 0.10146 92 C 4 py Ryd( 4p) 0.00560 1.20129 93 C 4 py Ryd( 3p) 0.00035 0.98585 94 C 4 py Ryd( 5p) 0.00013 3.36747 95 C 4 pz Val( 2p) 1.07805 0.03740 96 C 4 pz Ryd( 4p) 0.00268 0.64715 97 C 4 pz Ryd( 3p) 0.00074 0.60588 98 C 4 pz Ryd( 5p) 0.00002 2.77398 99 C 4 dxy Ryd( 3d) 0.00086 2.34207 100 C 4 dxy Ryd( 4d) 0.00056 3.83395 101 C 4 dxz Ryd( 3d) 0.00035 1.49667 102 C 4 dxz Ryd( 4d) 0.00005 3.16367 103 C 4 dyz Ryd( 3d) 0.00039 1.53324 104 C 4 dyz Ryd( 4d) 0.00011 3.21041 105 C 4 dx2y2 Ryd( 3d) 0.00139 2.22430 106 C 4 dx2y2 Ryd( 4d) 0.00018 3.72772 107 C 4 dz2 Ryd( 3d) 0.00139 2.04719 108 C 4 dz2 Ryd( 4d) 0.00005 3.52264 109 C 5 S Cor( 1S) 1.99910 -9.94510 110 C 5 S Val( 2S) 0.82460 0.04230 111 C 5 S Ryd( 4S) 0.00352 1.47757 112 C 5 S Ryd( 3S) 0.00002 0.54686 113 C 5 S Ryd( 5S) 0.00002 21.38642 114 C 5 px Val( 2p) 1.04764 0.11026 115 C 5 px Ryd( 4p) 0.00413 1.60463 116 C 5 px Ryd( 3p) 0.00032 0.51506 117 C 5 px Ryd( 5p) 0.00023 2.58287 118 C 5 py Val( 2p) 0.84049 0.14853 119 C 5 py Ryd( 4p) 0.01767 1.33381 120 C 5 py Ryd( 3p) 0.00042 0.60748 121 C 5 py Ryd( 5p) 0.00008 3.16808 122 C 5 pz Val( 2p) 0.84334 0.06032 123 C 5 pz Ryd( 4p) 0.00101 0.87391 124 C 5 pz Ryd( 3p) 0.00044 0.43027 125 C 5 pz Ryd( 5p) 0.00014 2.74018 126 C 5 dxy Ryd( 4d) 0.00186 3.15996 127 C 5 dxy Ryd( 3d) 0.00025 3.15593 128 C 5 dxz Ryd( 4d) 0.00022 2.76195 129 C 5 dxz Ryd( 3d) 0.00003 2.10206 130 C 5 dyz Ryd( 4d) 0.00151 2.83170 131 C 5 dyz Ryd( 3d) 0.00018 2.10148 132 C 5 dx2y2 Ryd( 4d) 0.00088 3.22905 133 C 5 dx2y2 Ryd( 3d) 0.00067 3.14107 134 C 5 dz2 Ryd( 4d) 0.00044 3.07175 135 C 5 dz2 Ryd( 3d) 0.00030 2.43703 136 C 6 S Cor( 1S) 1.99906 -9.87132 137 C 6 S Val( 2S) 0.96979 -0.02130 138 C 6 S Ryd( 4S) 0.00266 1.22856 139 C 6 S Ryd( 3S) 0.00009 0.77780 140 C 6 S Ryd( 5S) 0.00001 22.26091 141 C 6 px Val( 2p) 1.14410 0.09541 142 C 6 px Ryd( 4p) 0.00482 1.25864 143 C 6 px Ryd( 3p) 0.00067 0.89869 144 C 6 px Ryd( 5p) 0.00013 3.32317 145 C 6 py Val( 2p) 1.08290 0.09988 146 C 6 py Ryd( 4p) 0.00612 1.05910 147 C 6 py Ryd( 3p) 0.00025 1.02201 148 C 6 py Ryd( 5p) 0.00017 3.36391 149 C 6 pz Val( 2p) 1.10276 0.03684 150 C 6 pz Ryd( 4p) 0.00376 0.62168 151 C 6 pz Ryd( 3p) 0.00073 0.59688 152 C 6 pz Ryd( 5p) 0.00004 2.80205 153 C 6 dxy Ryd( 3d) 0.00087 2.19491 154 C 6 dxy Ryd( 4d) 0.00057 3.82091 155 C 6 dxz Ryd( 3d) 0.00044 1.36840 156 C 6 dxz Ryd( 4d) 0.00005 3.25143 157 C 6 dyz Ryd( 3d) 0.00033 1.45107 158 C 6 dyz Ryd( 4d) 0.00018 3.32293 159 C 6 dx2y2 Ryd( 3d) 0.00131 2.22320 160 C 6 dx2y2 Ryd( 4d) 0.00033 3.82848 161 C 6 dz2 Ryd( 3d) 0.00145 1.95059 162 C 6 dz2 Ryd( 4d) 0.00003 3.59149 163 H 7 S Val( 1S) 0.80953 0.18663 164 H 7 S Ryd( 2S) 0.00354 0.48666 165 H 7 S Ryd( 3S) 0.00019 2.46928 166 H 7 px Ryd( 2p) 0.00025 3.00493 167 H 7 py Ryd( 2p) 0.00011 2.81876 168 H 7 pz Ryd( 2p) 0.00026 2.08447 169 O 8 S Cor( 1S) 1.99979 -18.66468 170 O 8 S Val( 2S) 1.70255 -0.69062 171 O 8 S Ryd( 3S) 0.00040 1.62946 172 O 8 S Ryd( 4S) 0.00013 1.67450 173 O 8 S Ryd( 5S) 0.00000 49.83822 174 O 8 px Val( 2p) 1.89886 -0.07449 175 O 8 px Ryd( 3p) 0.00558 0.75087 176 O 8 px Ryd( 4p) 0.00003 1.82022 177 O 8 px Ryd( 5p) 0.00000 5.23772 178 O 8 py Val( 2p) 1.55535 -0.10536 179 O 8 py Ryd( 3p) 0.00103 0.69370 180 O 8 py Ryd( 4p) 0.00015 1.92677 181 O 8 py Ryd( 5p) 0.00005 5.25317 182 O 8 pz Val( 2p) 1.54868 -0.06739 183 O 8 pz Ryd( 3p) 0.00157 0.60585 184 O 8 pz Ryd( 4p) 0.00006 1.42339 185 O 8 pz Ryd( 5p) 0.00001 5.02622 186 O 8 dxy Ryd( 3d) 0.00505 2.10425 187 O 8 dxy Ryd( 4d) 0.00008 7.26572 188 O 8 dxz Ryd( 3d) 0.00009 1.76492 189 O 8 dxz Ryd( 4d) 0.00000 6.98402 190 O 8 dyz Ryd( 3d) 0.00409 1.97523 191 O 8 dyz Ryd( 4d) 0.00003 7.16332 192 O 8 dx2y2 Ryd( 3d) 0.00521 2.17320 193 O 8 dx2y2 Ryd( 4d) 0.00002 7.17221 194 O 8 dz2 Ryd( 3d) 0.00162 1.94645 195 O 8 dz2 Ryd( 4d) 0.00001 7.08550 196 H 9 S Val( 1S) 0.80953 0.18826 197 H 9 S Ryd( 2S) 0.00345 0.49339 198 H 9 S Ryd( 3S) 0.00018 2.45506 199 H 9 px Ryd( 2p) 0.00019 2.94487 200 H 9 py Ryd( 2p) 0.00014 2.88343 201 H 9 pz Ryd( 2p) 0.00025 2.08357 202 H 10 S Val( 1S) 0.79750 0.19306 203 H 10 S Ryd( 2S) 0.00316 0.57342 204 H 10 S Ryd( 3S) 0.00021 2.42014 205 H 10 px Ryd( 2p) 0.00024 3.03249 206 H 10 py Ryd( 2p) 0.00012 2.81941 207 H 10 pz Ryd( 2p) 0.00020 2.07185 208 C 11 S Cor( 1S) 1.99925 -9.97163 209 C 11 S Val( 2S) 0.89126 -0.02406 210 C 11 S Ryd( 4S) 0.00859 1.01764 211 C 11 S Ryd( 3S) 0.00009 0.74860 212 C 11 S Ryd( 5S) 0.00004 22.32404 213 C 11 px Val( 2p) 0.92191 0.10585 214 C 11 px Ryd( 4p) 0.01054 1.40122 215 C 11 px Ryd( 3p) 0.00058 1.01155 216 C 11 px Ryd( 5p) 0.00016 2.59597 217 C 11 py Val( 2p) 0.98103 0.11533 218 C 11 py Ryd( 4p) 0.00716 1.19889 219 C 11 py Ryd( 3p) 0.00052 0.91312 220 C 11 py Ryd( 5p) 0.00021 2.33218 221 C 11 pz Val( 2p) 0.79092 0.02946 222 C 11 pz Ryd( 4p) 0.00217 0.80030 223 C 11 pz Ryd( 3p) 0.00091 0.70700 224 C 11 pz Ryd( 5p) 0.00005 2.36626 225 C 11 dxy Ryd( 4d) 0.00104 3.65661 226 C 11 dxy Ryd( 3d) 0.00008 3.16929 227 C 11 dxz Ryd( 4d) 0.00060 2.99791 228 C 11 dxz Ryd( 3d) 0.00007 2.23776 229 C 11 dyz Ryd( 4d) 0.00088 2.88623 230 C 11 dyz Ryd( 3d) 0.00013 2.25714 231 C 11 dx2y2 Ryd( 4d) 0.00180 3.52938 232 C 11 dx2y2 Ryd( 3d) 0.00005 3.07406 233 C 11 dz2 Ryd( 4d) 0.00028 3.12592 234 C 11 dz2 Ryd( 3d) 0.00012 2.83226 235 O 12 S Cor( 1S) 1.99978 -18.70634 236 O 12 S Val( 2S) 1.70461 -0.73136 237 O 12 S Ryd( 3S) 0.00254 1.06404 238 O 12 S Ryd( 4S) 0.00023 1.79953 239 O 12 S Ryd( 5S) 0.00000 49.68666 240 O 12 px Val( 2p) 1.66312 -0.13535 241 O 12 px Ryd( 3p) 0.00183 0.77933 242 O 12 px Ryd( 4p) 0.00018 1.11967 243 O 12 px Ryd( 5p) 0.00007 5.50241 244 O 12 py Val( 2p) 1.78806 -0.12355 245 O 12 py Ryd( 3p) 0.00349 0.94441 246 O 12 py Ryd( 4p) 0.00006 1.19805 247 O 12 py Ryd( 5p) 0.00004 5.30969 248 O 12 pz Val( 2p) 1.48290 -0.10183 249 O 12 pz Ryd( 3p) 0.00197 0.61953 250 O 12 pz Ryd( 4p) 0.00003 1.15234 251 O 12 pz Ryd( 5p) 0.00001 5.02968 252 O 12 dxy Ryd( 3d) 0.00532 2.17129 253 O 12 dxy Ryd( 4d) 0.00002 7.16146 254 O 12 dxz Ryd( 3d) 0.00343 1.71916 255 O 12 dxz Ryd( 4d) 0.00005 6.97420 256 O 12 dyz Ryd( 3d) 0.00123 1.66508 257 O 12 dyz Ryd( 4d) 0.00001 6.92215 258 O 12 dx2y2 Ryd( 3d) 0.00443 1.93402 259 O 12 dx2y2 Ryd( 4d) 0.00008 7.11300 260 O 12 dz2 Ryd( 3d) 0.00183 1.87267 261 O 12 dz2 Ryd( 4d) 0.00001 7.01754 262 H 13 S Val( 1S) 0.92163 0.10792 263 H 13 S Ryd( 2S) 0.00373 0.59780 264 H 13 S Ryd( 3S) 0.00013 2.34803 265 H 13 px Ryd( 2p) 0.00045 2.80919 266 H 13 py Ryd( 2p) 0.00032 2.40509 267 H 13 pz Ryd( 2p) 0.00013 1.84053 268 H 14 S Val( 1S) 0.81728 0.16895 269 H 14 S Ryd( 2S) 0.00172 1.49584 270 H 14 S Ryd( 3S) 0.00019 1.79142 271 H 14 px Ryd( 2p) 0.00035 2.94212 272 H 14 py Ryd( 2p) 0.00018 2.83792 273 H 14 pz Ryd( 2p) 0.00021 2.05333 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 11 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.16275 1.99909 4.14454 0.01912 6.16275 C 2 -0.27354 1.99895 4.25335 0.02123 6.27354 C 3 -0.16003 1.99907 4.14075 0.02021 6.16003 C 4 -0.29897 1.99906 4.27762 0.02229 6.29897 C 5 0.41047 1.99910 3.55607 0.03436 5.58953 C 6 -0.32363 1.99906 4.29956 0.02501 6.32363 H 7 0.18613 0.00000 0.80953 0.00434 0.81387 O 8 -0.73041 1.99979 6.70543 0.02520 8.73041 H 9 0.18625 0.00000 0.80953 0.00422 0.81375 H 10 0.19857 0.00000 0.79750 0.00393 0.80143 C 11 0.37954 1.99925 3.58512 0.03609 5.62046 O 12 -0.66531 1.99978 6.63868 0.02685 8.66531 H 13 0.07360 0.00000 0.92163 0.00477 0.92640 H 14 0.18008 0.00000 0.81728 0.00264 0.81992 ======================================================================= * Total * -1.00000 17.99316 45.75659 0.25025 64.00000 Natural Population -------------------------------------------------------- Core 17.99316 ( 99.9620% of 18) Valence 45.75659 ( 99.4708% of 46) Natural Minimal Basis 63.74975 ( 99.6090% of 64) Natural Rydberg Basis 0.25025 ( 0.3910% of 64) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.94)2p( 3.21)4p( 0.01) C 2 [core]2S( 0.90)2p( 3.35)4p( 0.01) C 3 [core]2S( 0.94)2p( 3.20)4p( 0.01) C 4 [core]2S( 0.97)2p( 3.30)4p( 0.01) C 5 [core]2S( 0.82)2p( 2.73)4p( 0.02) C 6 [core]2S( 0.97)2p( 3.33)4p( 0.01) H 7 1S( 0.81) O 8 [core]2S( 1.70)2p( 5.00)3p( 0.01)3d( 0.02) H 9 1S( 0.81) H 10 1S( 0.80) C 11 [core]2S( 0.89)2p( 2.69)4S( 0.01)4p( 0.02) O 12 [core]2S( 1.70)2p( 4.93)3p( 0.01)3d( 0.02) H 13 1S( 0.92) H 14 1S( 0.82) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 60.35679 3.64321 9 17 0 6 5 5 0.63 2(2) 1.90 60.35679 3.64321 9 17 0 6 5 5 0.63 3(1) 1.80 62.23230 1.76770 9 18 0 5 1 4 0.26 4(2) 1.80 62.23230 1.76770 9 18 0 5 1 4 0.26 5(1) 1.70 62.23230 1.76770 9 18 0 5 1 4 0.26 6(2) 1.70 62.23230 1.76770 9 18 0 5 1 4 0.26 7(1) 1.60 62.23230 1.76770 9 18 0 5 1 4 0.26 8(2) 1.60 61.97775 2.02225 9 18 0 5 1 4 0.59 9(3) 1.60 62.23230 1.76770 9 18 0 5 1 4 0.26 10(1) 1.50 61.50341 2.49659 9 17 0 6 1 4 0.63 11(2) 1.50 61.66724 2.33276 9 17 0 6 1 4 0.62 12(3) 1.50 61.81178 2.18822 9 17 0 6 1 4 0.49 13(4) 1.50 61.81178 2.18822 9 17 0 6 1 4 0.49 14(1) 1.70 62.23230 1.76770 9 18 0 5 1 4 0.26 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 2 -------------------------------------------------------- Core 17.99316 ( 99.962% of 18) Valence Lewis 44.23914 ( 96.172% of 46) ================== ============================ Total Lewis 62.23230 ( 97.238% of 64) ----------------------------------------------------- Valence non-Lewis 1.61584 ( 2.525% of 64) Rydberg non-Lewis 0.15186 ( 0.237% of 64) ================== ============================ Total non-Lewis 1.76770 ( 2.762% of 64) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97148) BD ( 1) C 1 - C 2 ( 49.08%) 0.7006* C 1 s( 35.20%)p 1.84( 64.70%)d 0.00( 0.10%) 0.0000 0.5933 -0.0016 -0.0011 0.0009 -0.7143 0.0031 -0.0152 -0.0022 0.3686 -0.0249 0.0024 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0159 0.0030 -0.0235 0.0050 ( 50.92%) 0.7136* C 2 s( 33.51%)p 1.98( 66.41%)d 0.00( 0.08%) -0.0001 0.5788 -0.0056 -0.0025 0.0000 0.7415 -0.0161 -0.0053 0.0014 -0.3373 -0.0114 0.0058 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0076 -0.0115 0.0000 0.0000 0.0000 0.0000 0.0067 0.0086 -0.0221 -0.0005 2. (1.98014) BD ( 1) C 1 - C 6 ( 50.54%) 0.7109* C 1 s( 37.46%)p 1.67( 62.42%)d 0.00( 0.12%) 0.0000 0.6119 -0.0165 -0.0003 0.0001 0.1046 -0.0391 -0.0062 -0.0014 -0.7819 0.0160 -0.0102 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0030 -0.0051 0.0000 0.0000 0.0000 0.0000 -0.0196 -0.0082 -0.0252 0.0058 ( 49.46%) 0.7033* C 6 s( 37.68%)p 1.65( 62.21%)d 0.00( 0.11%) -0.0000 0.6130 -0.0316 0.0013 0.0000 -0.0698 -0.0292 0.0120 -0.0027 0.7843 -0.0324 -0.0068 0.0035 0.0000 0.0000 0.0000 0.0000 -0.0091 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0185 -0.0106 -0.0234 0.0003 3. (1.81602) BD ( 2) C 1 - C 6 ( 46.12%) 0.6791* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0230 -0.0210 0.0001 0.0000 0.0000 -0.0032 0.0016 -0.0164 -0.0078 0.0000 0.0000 0.0000 0.0000 ( 53.88%) 0.7340* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0281 0.0241 -0.0004 0.0000 0.0000 -0.0108 -0.0005 0.0141 0.0068 0.0000 0.0000 0.0000 0.0000 4. (1.97757) BD ( 1) C 1 - H 14 ( 59.20%) 0.7694* C 1 s( 27.21%)p 2.67( 72.75%)d 0.00( 0.04%) -0.0004 0.5214 0.0161 0.0012 -0.0011 0.6908 0.0050 0.0008 -0.0018 0.5001 0.0099 0.0025 -0.0018 0.0000 0.0000 0.0000 0.0000 0.0135 0.0108 0.0000 0.0000 0.0000 0.0000 0.0052 0.0035 -0.0080 -0.0038 ( 40.80%) 0.6387* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0035 0.0004 -0.0182 -0.0122 0.0000 5. (1.96940) BD ( 1) C 2 - C 3 ( 51.09%) 0.7147* C 2 s( 33.70%)p 1.97( 66.23%)d 0.00( 0.07%) -0.0000 0.5805 -0.0038 0.0005 0.0004 -0.6658 0.0192 0.0042 -0.0013 -0.4674 -0.0073 0.0077 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0086 0.0138 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0047 -0.0192 -0.0020 ( 48.91%) 0.6994* C 3 s( 34.65%)p 1.88( 65.25%)d 0.00( 0.10%) 0.0001 0.5886 -0.0029 0.0028 0.0008 0.6330 0.0078 -0.0123 0.0041 0.5009 -0.0235 -0.0022 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0171 0.0075 0.0000 0.0000 0.0000 0.0000 0.0111 -0.0006 -0.0231 0.0047 6. (1.98154) BD ( 1) C 2 - C 11 ( 52.31%) 0.7233* C 2 s( 32.68%)p 2.06( 67.27%)d 0.00( 0.05%) -0.0001 0.5716 0.0023 0.0018 -0.0007 -0.0749 -0.0036 0.0014 -0.0004 0.8167 -0.0047 -0.0059 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0125 -0.0136 -0.0118 -0.0037 ( 47.69%) 0.6906* C 11 s( 40.40%)p 1.47( 59.55%)d 0.00( 0.05%) 0.0002 0.6356 0.0046 0.0048 0.0012 0.0108 -0.0031 -0.0018 -0.0010 -0.7714 0.0045 0.0153 0.0045 0.0000 0.0000 0.0000 0.0000 0.0012 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0189 0.0053 -0.0050 0.0075 7. (1.98038) BD ( 1) C 3 - C 4 ( 50.43%) 0.7102* C 3 s( 37.42%)p 1.67( 62.47%)d 0.00( 0.10%) -0.0000 0.6114 -0.0207 -0.0004 -0.0002 0.0544 0.0349 -0.0079 0.0016 -0.7874 0.0218 0.0072 -0.0034 0.0000 0.0000 0.0000 0.0000 -0.0097 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0180 -0.0083 -0.0231 0.0045 ( 49.57%) 0.7040* C 4 s( 37.86%)p 1.64( 62.03%)d 0.00( 0.11%) -0.0001 0.6146 -0.0282 0.0010 0.0002 -0.0860 0.0351 -0.0096 0.0030 0.7817 -0.0223 -0.0086 0.0046 0.0000 0.0000 0.0000 0.0000 0.0024 -0.0034 0.0000 0.0000 0.0000 0.0000 -0.0217 -0.0089 -0.0234 0.0019 8. (1.81537) BD ( 2) C 3 - C 4 ( 46.41%) 0.6812* C 3 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 0.9990 0.0273 0.0303 0.0012 0.0000 0.0000 0.0080 -0.0005 -0.0168 -0.0066 0.0000 0.0000 0.0000 0.0000 ( 53.59%) 0.7321* C 4 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 0.9991 0.0281 0.0243 -0.0004 0.0000 0.0000 0.0084 -0.0020 0.0167 0.0057 0.0000 0.0000 0.0000 0.0000 9. (1.97897) BD ( 1) C 3 - H 10 ( 60.21%) 0.7760* C 3 s( 27.82%)p 2.59( 72.12%)d 0.00( 0.06%) 0.0004 -0.5270 -0.0201 0.0027 0.0006 0.7712 0.0065 -0.0090 -0.0035 -0.3553 -0.0012 0.0063 0.0025 0.0000 0.0000 0.0000 0.0000 0.0149 0.0053 0.0000 0.0000 0.0000 0.0000 -0.0131 -0.0035 0.0142 -0.0020 ( 39.79%) 0.6308* H 10 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0035 -0.0011 -0.0143 0.0079 0.0000 10. (1.97766) BD ( 1) C 4 - C 5 ( 50.86%) 0.7131* C 4 s( 33.78%)p 1.96( 66.09%)d 0.00( 0.13%) -0.0000 0.5812 0.0065 0.0019 0.0009 0.7193 0.0051 -0.0128 0.0026 -0.3772 0.0326 -0.0032 0.0019 0.0000 0.0000 0.0000 0.0000 -0.0152 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0210 0.0014 -0.0238 0.0035 ( 49.14%) 0.7010* C 5 s( 34.25%)p 1.92( 65.70%)d 0.00( 0.05%) 0.0000 0.5850 0.0141 -0.0005 0.0007 -0.7420 0.0083 0.0046 0.0023 0.3250 0.0257 -0.0118 0.0021 0.0000 0.0000 0.0000 0.0000 -0.0157 0.0033 0.0000 0.0000 0.0000 0.0000 0.0122 -0.0006 -0.0089 -0.0013 11. (1.98082) BD ( 1) C 4 - H 9 ( 59.57%) 0.7718* C 4 s( 28.25%)p 2.54( 71.68%)d 0.00( 0.06%) 0.0003 -0.5313 -0.0149 0.0035 0.0010 0.6883 -0.0008 -0.0098 -0.0019 0.4929 -0.0049 -0.0081 -0.0027 0.0000 0.0000 0.0000 0.0000 -0.0170 -0.0084 0.0000 0.0000 0.0000 0.0000 -0.0080 -0.0016 0.0149 -0.0009 ( 40.43%) 0.6358* H 9 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0031 -0.0010 -0.0121 -0.0100 0.0000 12. (1.97727) BD ( 1) C 5 - C 6 ( 49.11%) 0.7008* C 5 s( 34.53%)p 1.89( 65.42%)d 0.00( 0.05%) 0.0000 0.5875 0.0135 -0.0002 0.0003 0.6652 -0.0131 -0.0024 -0.0025 0.4592 0.0234 -0.0111 0.0010 0.0000 0.0000 0.0000 0.0000 0.0191 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0066 0.0022 -0.0087 -0.0010 ( 50.89%) 0.7134* C 6 s( 33.86%)p 1.95( 66.01%)d 0.00( 0.13%) -0.0000 0.5818 0.0090 0.0029 0.0013 -0.6313 -0.0112 0.0141 -0.0028 -0.5100 0.0334 0.0007 0.0003 0.0000 0.0000 0.0000 0.0000 0.0190 0.0087 0.0000 0.0000 0.0000 0.0000 0.0142 -0.0003 -0.0252 0.0025 13. (1.99448) BD ( 1) C 5 - O 8 ( 35.82%) 0.5985* C 5 s( 30.96%)p 2.23( 68.95%)d 0.00( 0.09%) 0.0000 0.5551 -0.0392 0.0007 -0.0018 0.0776 -0.0060 -0.0009 -0.0000 -0.8244 0.0610 0.0107 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0222 0.0088 -0.0169 -0.0012 ( 64.18%) 0.8011* O 8 s( 39.70%)p 1.51( 59.88%)d 0.01( 0.41%) 0.0000 0.6300 -0.0112 0.0048 -0.0001 -0.0716 0.0021 0.0002 0.0001 0.7702 -0.0228 -0.0029 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0555 -0.0036 -0.0303 -0.0024 14. (1.97343) BD ( 2) C 5 - O 8 ( 27.13%) 0.5209* C 5 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0377 0.0253 0.0156 0.0000 0.0000 0.0031 -0.0002 -0.0351 0.0032 0.0000 0.0000 0.0000 0.0000 ( 72.87%) 0.8536* O 8 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 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 0.9985 -0.0158 0.0055 -0.0018 0.0000 0.0000 -0.0049 -0.0001 0.0519 0.0012 0.0000 0.0000 0.0000 0.0000 15. (1.98071) BD ( 1) C 6 - H 7 ( 59.56%) 0.7718* C 6 s( 28.37%)p 2.52( 71.57%)d 0.00( 0.06%) -0.0004 0.5324 0.0151 -0.0048 -0.0011 0.7715 -0.0021 -0.0113 -0.0030 -0.3467 0.0056 0.0040 0.0034 0.0000 0.0000 0.0000 0.0000 -0.0112 -0.0081 0.0000 0.0000 0.0000 0.0000 0.0134 0.0057 -0.0146 -0.0002 ( 40.44%) 0.6359* H 7 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0027 0.0011 -0.0141 0.0075 0.0000 16. (1.99542) BD ( 1) C 11 - O 12 ( 34.91%) 0.5909* C 11 s( 32.06%)p 2.12( 67.84%)d 0.00( 0.10%) 0.0000 0.5616 -0.0722 -0.0029 -0.0023 -0.6836 0.0542 0.0062 -0.0028 0.4519 -0.0625 0.0018 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0242 0.0063 0.0000 0.0000 0.0000 0.0000 0.0124 -0.0019 -0.0150 0.0040 ( 65.09%) 0.8068* O 12 s( 40.87%)p 1.44( 58.67%)d 0.01( 0.46%) 0.0000 0.6386 -0.0307 -0.0013 -0.0002 0.6394 -0.0178 -0.0006 -0.0009 -0.4213 0.0053 0.0004 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0550 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0219 0.0016 -0.0323 -0.0017 17. (1.98601) BD ( 2) C 11 - O 12 ( 29.47%) 0.5429* C 11 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0296 0.0245 -0.0048 0.0000 0.0000 -0.0290 0.0014 0.0211 0.0057 0.0000 0.0000 0.0000 0.0000 ( 70.53%) 0.8398* O 12 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0123 0.0021 -0.0023 0.0000 0.0000 0.0460 0.0003 -0.0290 -0.0009 0.0000 0.0000 0.0000 0.0000 18. (1.98426) BD ( 1) C 11 - H 13 ( 55.58%) 0.7455* C 11 s( 27.89%)p 2.58( 72.05%)d 0.00( 0.06%) -0.0003 0.5264 0.0415 -0.0029 0.0002 0.7232 0.0207 -0.0140 0.0019 0.4437 -0.0044 -0.0029 0.0060 0.0000 0.0000 0.0000 0.0000 0.0179 -0.0029 0.0000 0.0000 0.0000 0.0000 0.0132 -0.0022 -0.0085 -0.0032 ( 44.42%) 0.6665* H 13 s( 99.94%)p 0.00( 0.06%) 0.9996 0.0118 0.0007 -0.0211 -0.0115 0.0000 19. (1.99910) CR ( 1) C 1 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 0.0002 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 20. (1.99896) CR ( 1) C 2 s(100.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 21. (1.99907) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0003 -0.0000 0.0000 0.0000 0.0001 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 22. (1.99907) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 -0.0001 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 23. (1.99910) CR ( 1) C 5 s(100.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 24. (1.99906) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0003 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 25. (1.99978) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99926) CR ( 1) C 11 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0002 0.0000 -0.0000 0.0000 0.0003 -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 27. (1.99977) CR ( 1) O 12 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 28. (1.16236) LP ( 1) C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0244 0.0170 -0.0017 0.0000 0.0000 0.0065 -0.0024 0.0126 -0.0061 0.0000 0.0000 0.0000 0.0000 29. (1.97860) LP ( 1) O 8 s( 60.26%)p 0.66( 39.66%)d 0.00( 0.07%) -0.0004 0.7763 0.0058 -0.0025 0.0001 0.0590 -0.0004 -0.0001 0.0003 -0.6270 0.0047 0.0019 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0225 0.0001 0.0146 0.0006 30. (1.90769) LP ( 2) O 8 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) -0.0000 0.0006 -0.0004 -0.0000 0.0000 -0.9941 -0.0210 0.0015 0.0002 -0.0929 -0.0019 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0501 0.0037 -0.0000 -0.0000 -0.0000 -0.0000 0.0095 -0.0007 0.0000 0.0000 31. (1.98435) LP ( 1) O 12 s( 59.13%)p 0.69( 40.80%)d 0.00( 0.07%) -0.0004 0.7688 0.0165 0.0004 0.0001 -0.5152 0.0064 0.0030 -0.0042 0.3775 0.0006 -0.0011 0.0030 0.0000 0.0000 0.0000 0.0000 0.0208 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0068 -0.0004 0.0149 0.0006 32. (1.88520) LP ( 2) O 12 s( 0.07%)p99.99( 99.71%)d 3.10( 0.22%) 0.0001 0.0244 -0.0049 0.0093 0.0000 -0.5664 -0.0079 -0.0044 0.0001 -0.8222 -0.0133 0.0011 0.0014 -0.0000 -0.0000 -0.0000 -0.0000 -0.0160 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 -0.0439 0.0023 0.0005 -0.0004 33. (0.00617) RY*( 1) C 1 s( 0.39%)p99.99( 92.05%)d19.63( 7.56%) -0.0000 0.0152 0.0024 0.0599 -0.0054 -0.0195 0.6775 0.0015 -0.0065 -0.0146 0.6737 0.0810 0.0204 0.0000 0.0000 0.0000 0.0000 -0.0161 0.2506 0.0000 0.0000 0.0000 0.0000 -0.0450 0.0945 0.0258 -0.0309 34. (0.00268) RY*( 2) C 1 s( 3.86%)p24.34( 93.91%)d 0.58( 2.23%) 0.0000 0.0151 0.1737 0.0892 0.0153 0.0167 0.6513 0.1560 0.0189 -0.0362 -0.6843 -0.0938 0.1079 0.0000 0.0000 0.0000 0.0000 -0.0947 0.0937 0.0000 0.0000 0.0000 0.0000 -0.0058 -0.0631 -0.0214 -0.0074 35. (0.00085) RY*( 3) C 1 s( 0.00%)p 1.00( 31.40%)d 2.18( 68.60%) 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 -0.0037 0.4857 -0.2693 0.0747 0.0000 0.0000 0.0089 -0.3206 0.7635 0.0119 0.0000 0.0000 0.0000 0.0000 36. (0.00067) RY*( 4) C 1 s( 0.00%)p 1.00( 50.38%)d 0.98( 49.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0255 0.7024 -0.0882 0.0456 0.0000 0.0000 0.4962 0.1165 -0.4360 -0.2152 0.0000 0.0000 0.0000 0.0000 37. (0.00064) RY*( 5) C 1 s( 44.57%)p 0.17( 7.51%)d 1.08( 47.92%) -0.0000 0.0034 0.6591 -0.0994 0.0372 -0.0089 -0.2358 -0.0805 0.1005 -0.0050 0.0228 0.0324 0.0349 0.0000 0.0000 0.0000 0.0000 -0.4399 0.4344 0.0000 0.0000 0.0000 0.0000 -0.2285 0.1453 0.1131 -0.1043 38. (0.00033) RY*( 6) C 1 s( 5.07%)p 8.71( 44.14%)d10.02( 50.79%) 0.0000 -0.0117 -0.1241 0.1823 0.0436 0.0062 -0.0411 0.0551 0.4459 0.0027 0.0122 0.0339 -0.4863 -0.0000 -0.0000 -0.0000 -0.0000 -0.2346 0.3092 -0.0000 -0.0000 -0.0000 -0.0000 0.2734 -0.3702 -0.3298 0.1918 39. (0.00025) RY*( 7) C 1 s( 11.38%)p 6.23( 70.92%)d 1.55( 17.70%) 0.0000 0.0092 0.2817 -0.1698 0.0746 -0.0053 0.0072 0.5581 0.1868 -0.0169 0.0211 0.5949 -0.0902 0.0000 0.0000 0.0000 0.0000 0.1395 -0.2458 0.0000 0.0000 0.0000 0.0000 0.2292 0.2083 -0.0044 0.0337 40. (0.00019) RY*( 8) C 1 s( 12.25%)p 0.59( 7.21%)d 6.57( 80.54%) 0.0000 0.0185 0.2210 0.2521 0.0991 -0.0070 0.0120 -0.1905 0.1662 -0.0173 0.0332 -0.0522 -0.0623 0.0000 0.0000 0.0000 0.0000 0.1970 -0.0722 0.0000 0.0000 0.0000 0.0000 0.4386 -0.2732 0.5718 -0.4091 41. (0.00013) RY*( 9) C 1 s( 0.00%)p 1.00( 31.75%)d 2.15( 68.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0045 -0.4342 -0.2579 -0.2499 0.0000 0.0000 0.4986 -0.0634 0.1870 -0.6284 0.0000 0.0000 0.0000 0.0000 42. (0.00012) RY*(10) C 1 s( 19.95%)p 0.46( 9.22%)d 3.55( 70.84%) 0.0000 0.0024 -0.2900 0.3389 -0.0227 0.0201 -0.0108 -0.0821 -0.0633 -0.0058 -0.0281 0.2214 0.1762 -0.0000 -0.0000 -0.0000 -0.0000 -0.6687 -0.1983 -0.0000 -0.0000 -0.0000 -0.0000 0.2866 0.3278 0.0130 -0.1790 43. (0.00011) RY*(11) C 1 s( 23.04%)p 1.03( 23.80%)d 2.31( 53.16%) 0.0000 -0.0117 0.2931 -0.2929 -0.2421 0.0084 0.0556 -0.2284 0.0897 -0.0149 0.0878 -0.3236 0.2490 -0.0000 -0.0000 -0.0000 -0.0000 0.0031 -0.1270 -0.0000 -0.0000 -0.0000 -0.0000 0.5956 0.1513 -0.2809 0.2429 44. (0.00005) RY*(12) C 1 s( 58.06%)p 0.30( 17.62%)d 0.42( 24.32%) 45. (0.00002) RY*(13) C 1 s( 1.96%)p24.41( 47.86%)d25.59( 50.18%) 46. (0.00002) RY*(14) C 1 s( 2.30%)p29.85( 68.69%)d12.61( 29.01%) 47. (0.00001) RY*(15) C 1 s( 86.23%)p 0.06( 5.12%)d 0.10( 8.66%) 48. (0.00001) RY*(16) C 1 s( 0.00%)p 1.00( 1.21%)d81.63( 98.79%) 49. (0.00000) RY*(17) C 1 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 50. (0.00000) RY*(18) C 1 s( 0.00%)p 1.00( 12.97%)d 6.71( 87.03%) 51. (0.00000) RY*(19) C 1 s( 12.64%)p 3.52( 44.48%)d 3.39( 42.88%) 52. (0.00000) RY*(20) C 1 s( 0.00%)p 1.00( 78.04%)d 0.28( 21.96%) 53. (0.00001) RY*(21) C 1 s( 15.51%)p 4.04( 62.64%)d 1.41( 21.86%) 54. (0.00000) RY*(22) C 1 s( 2.92%)p 1.71( 4.98%)d31.54( 92.10%) 55. (0.00755) RY*( 1) C 2 s( 3.01%)p30.20( 91.05%)d 1.97( 5.93%) -0.0000 -0.0090 0.1728 -0.0121 0.0081 0.0081 0.4462 -0.0043 -0.0233 0.0071 -0.8408 0.0584 -0.0199 -0.0000 -0.0000 -0.0000 -0.0000 0.0513 -0.0637 -0.0000 -0.0000 -0.0000 -0.0000 -0.0962 0.1931 0.0721 -0.0298 56. (0.00355) RY*( 2) C 2 s( 0.18%)p99.99( 90.99%)d47.84( 8.83%) 0.0000 0.0048 0.0268 0.0319 0.0093 0.0187 0.8302 -0.1596 -0.0398 0.0027 0.4388 -0.0249 -0.0039 0.0000 0.0000 0.0000 0.0000 0.1500 -0.2207 0.0000 0.0000 0.0000 0.0000 0.0188 -0.1058 -0.0731 0.0131 57. (0.00255) RY*( 3) C 2 s( 0.00%)p 1.00( 86.68%)d 0.15( 13.32%) 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 -0.0298 0.9185 0.1306 0.0723 0.0000 0.0000 0.0701 -0.0641 0.3469 -0.0622 0.0000 0.0000 0.0000 0.0000 58. (0.00119) RY*( 4) C 2 s( 75.44%)p 0.09( 6.52%)d 0.24( 18.04%) 0.0000 0.0058 0.8682 -0.0218 0.0097 0.0021 -0.1706 0.1046 -0.0008 -0.0083 0.1062 -0.1167 -0.0156 0.0000 0.0000 0.0000 0.0000 0.3903 -0.0968 0.0000 0.0000 0.0000 0.0000 -0.1102 -0.0787 -0.0007 -0.0186 59. (0.00056) RY*( 5) C 2 s( 6.02%)p 3.83( 23.07%)d11.77( 70.91%) 0.0000 -0.0001 0.1862 0.1599 -0.0023 0.0133 0.1377 -0.0095 -0.3634 -0.0052 0.1457 -0.1480 -0.1904 -0.0000 -0.0000 -0.0000 -0.0000 -0.3974 0.5426 -0.0000 -0.0000 -0.0000 -0.0000 -0.4726 0.1817 0.0184 -0.0072 60. (0.00045) RY*( 6) C 2 s( 9.90%)p 0.79( 7.78%)d 8.31( 82.32%) 0.0000 0.0108 0.3024 0.0172 -0.0848 -0.0010 0.0899 -0.1079 -0.1788 0.0012 -0.0282 0.0577 0.1483 0.0000 0.0000 0.0000 0.0000 -0.3542 0.2454 0.0000 0.0000 0.0000 0.0000 0.7175 -0.2043 0.2550 -0.1262 61. (0.00032) RY*( 7) C 2 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0019 -0.0068 0.0099 -0.0240 0.0000 0.0000 0.5315 0.8356 0.0852 0.1063 0.0000 0.0000 0.0000 0.0000 62. (0.00023) RY*( 8) C 2 s( 0.00%)p 1.00( 13.64%)d 6.33( 86.36%) 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 -0.0014 -0.1308 0.3368 -0.0766 0.0000 0.0000 -0.3637 0.0863 0.4540 0.7196 0.0000 0.0000 0.0000 0.0000 63. (0.00016) RY*( 9) C 2 s( 11.35%)p 2.75( 31.18%)d 5.06( 57.46%) -0.0000 -0.0219 0.0101 0.3295 -0.0660 0.0041 0.0592 0.4873 -0.1858 0.0057 -0.0835 0.0889 0.1463 -0.0000 -0.0000 -0.0000 -0.0000 0.0013 0.0832 -0.0000 -0.0000 -0.0000 -0.0000 0.1763 -0.1094 -0.7127 0.1292 64. (0.00011) RY*(10) C 2 s( 7.28%)p 1.50( 10.89%)d11.25( 81.84%) 0.0000 -0.0015 -0.1185 0.1270 0.2063 0.0072 -0.0350 -0.1331 -0.2209 -0.0145 -0.1829 0.0845 -0.0162 -0.0000 -0.0000 -0.0000 -0.0000 0.1365 0.0858 -0.0000 -0.0000 -0.0000 -0.0000 -0.2554 -0.8459 0.0998 -0.0408 65. (0.00011) RY*(11) C 2 s( 7.30%)p 6.71( 49.00%)d 5.98( 43.70%) 0.0000 0.0142 -0.0056 0.2667 0.0411 -0.0007 0.0358 0.4913 -0.0650 -0.0090 0.0906 0.0537 0.4816 -0.0000 -0.0000 -0.0000 -0.0000 -0.2283 -0.3431 -0.0000 -0.0000 -0.0000 -0.0000 -0.2193 0.0196 0.4470 -0.1375 66. (0.00007) RY*(12) C 2 s( 10.85%)p 3.01( 32.61%)d 5.21( 56.54%) 67. (0.00003) RY*(13) C 2 s( 7.95%)p 8.99( 71.43%)d 2.59( 20.62%) 68. (0.00003) RY*(14) C 2 s( 39.31%)p 1.16( 45.63%)d 0.38( 15.06%) 69. (0.00003) RY*(15) C 2 s( 24.90%)p 1.53( 38.07%)d 1.49( 37.03%) 70. (0.00001) RY*(16) C 2 s( 0.00%)p 1.00( 83.48%)d 0.20( 16.52%) 71. (0.00000) RY*(17) C 2 s( 0.00%)p 1.00( 13.87%)d 6.21( 86.13%) 72. (0.00000) RY*(18) C 2 s( 0.00%)p 1.00( 99.47%)d 0.01( 0.53%) 73. (0.00000) RY*(19) C 2 s( 2.77%)p33.66( 93.17%)d 1.47( 4.06%) 74. (0.00000) RY*(20) C 2 s( 86.59%)p 0.09( 7.83%)d 0.06( 5.57%) 75. (0.00000) RY*(21) C 2 s( 0.00%)p 1.00( 2.81%)d34.60( 97.19%) 76. (0.00000) RY*(22) C 2 s( 7.25%)p 0.12( 0.86%)d12.68( 91.89%) 77. (0.00557) RY*( 1) C 3 s( 0.56%)p99.99( 93.02%)d11.58( 6.42%) -0.0000 0.0173 0.0616 -0.0378 0.0052 0.0223 -0.7729 0.0380 0.0166 -0.0067 0.5635 -0.1102 0.0282 -0.0000 -0.0000 -0.0000 -0.0000 -0.0334 -0.1799 -0.0000 -0.0000 -0.0000 -0.0000 -0.0135 0.1695 -0.0368 0.0223 78. (0.00345) RY*( 2) C 3 s( 1.23%)p78.58( 96.93%)d 1.49( 1.84%) 0.0000 0.0139 0.0470 0.0982 -0.0173 -0.0027 -0.5469 0.1316 -0.0348 -0.0370 -0.8031 0.0060 0.0735 -0.0000 -0.0000 -0.0000 -0.0000 0.0195 -0.1021 -0.0000 -0.0000 -0.0000 -0.0000 -0.0790 0.0287 -0.0224 0.0007 79. (0.00149) RY*( 3) C 3 s( 0.00%)p 1.00( 72.24%)d 0.38( 27.76%) 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 -0.0364 0.7964 0.2868 0.0676 0.0000 0.0000 -0.2625 -0.0869 -0.3728 -0.2492 0.0000 0.0000 0.0000 0.0000 80. (0.00071) RY*( 4) C 3 s( 68.07%)p 0.07( 4.51%)d 0.40( 27.42%) -0.0000 0.0065 0.8190 0.0976 0.0205 0.0090 0.1731 0.0232 -0.0811 -0.0127 0.0238 -0.0485 0.0696 0.0000 0.0000 0.0000 0.0000 0.3289 -0.2708 0.0000 0.0000 0.0000 0.0000 -0.2229 0.1777 0.0852 -0.0650 81. (0.00036) RY*( 5) C 3 s( 0.00%)p 1.00( 6.68%)d13.96( 93.32%) 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 0.0053 0.1756 0.1896 -0.0067 0.0000 0.0000 -0.4428 0.4842 0.7088 0.0140 0.0000 0.0000 0.0000 0.0000 82. (0.00036) RY*( 6) C 3 s( 10.02%)p 2.03( 20.33%)d 6.95( 69.66%) 0.0000 0.0031 0.2148 0.2313 0.0228 0.0075 -0.0889 0.1199 -0.2681 -0.0187 0.0305 -0.1047 -0.3112 0.0000 0.0000 0.0000 0.0000 0.0529 -0.0629 0.0000 0.0000 0.0000 0.0000 0.6265 -0.5394 0.0570 -0.0557 83. (0.00033) RY*( 7) C 3 s( 13.14%)p 2.51( 32.93%)d 4.10( 53.93%) -0.0000 0.0116 0.3610 -0.0296 0.0084 0.0126 -0.0942 -0.0935 0.2770 -0.0128 -0.0026 0.1343 0.4654 -0.0000 -0.0000 -0.0000 -0.0000 -0.3921 0.4460 -0.0000 -0.0000 -0.0000 -0.0000 0.2507 -0.0545 0.2932 -0.1866 84. (0.00019) RY*( 8) C 3 s( 10.02%)p 5.51( 55.17%)d 3.47( 34.81%) -0.0000 0.0160 -0.1774 0.2611 -0.0168 0.0023 0.0637 0.4121 -0.0973 -0.0042 0.0197 -0.6059 0.0290 0.0000 0.0000 0.0000 0.0000 0.0950 0.2729 0.0000 0.0000 0.0000 0.0000 -0.0294 0.2790 0.3389 -0.2665 85. (0.00013) RY*( 9) C 3 s( 4.30%)p 2.02( 8.67%)d20.23( 87.03%) -0.0000 0.0127 -0.0309 -0.0104 0.2044 0.0151 0.0575 -0.0396 0.0988 0.0147 -0.0257 -0.0618 -0.2591 0.0000 0.0000 0.0000 0.0000 -0.5416 -0.4781 0.0000 0.0000 0.0000 0.0000 -0.2730 -0.1595 0.4382 -0.2375 86. (0.00010) RY*(10) C 3 s( 0.00%)p 1.00( 35.93%)d 1.78( 64.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0013 0.4647 -0.3232 0.1972 0.0000 0.0000 0.2543 0.0436 0.0874 0.7527 0.0000 0.0000 0.0000 0.0000 87. (0.00008) RY*(11) C 3 s( 16.19%)p 1.81( 29.32%)d 3.36( 54.49%) 88. (0.00005) RY*(12) C 3 s( 43.03%)p 0.43( 18.62%)d 0.89( 38.34%) 89. (0.00002) RY*(13) C 3 s( 0.00%)p 1.00( 74.38%)d 0.34( 25.62%) 90. (0.00002) RY*(14) C 3 s( 4.00%)p16.89( 67.48%)d 7.14( 28.52%) 91. (0.00001) RY*(15) C 3 s( 1.86%)p43.09( 80.10%)d 9.71( 18.04%) 92. (0.00000) RY*(16) C 3 s( 0.00%)p 1.00( 5.97%)d15.76( 94.03%) 93. (0.00000) RY*(17) C 3 s( 0.00%)p 1.00( 95.65%)d 0.05( 4.35%) 94. (0.00001) RY*(18) C 3 s( 33.22%)p 0.98( 32.47%)d 1.03( 34.30%) 95. (0.00000) RY*(19) C 3 s( 0.00%)p 1.00( 9.19%)d 9.88( 90.81%) 96. (0.00001) RY*(20) C 3 s( 90.56%)p 0.02( 2.23%)d 0.08( 7.22%) 97. (0.00000) RY*(21) C 3 s( 3.78%)p13.42( 50.76%)d12.01( 45.45%) 98. (0.00000) RY*(22) C 3 s( 0.13%)p60.53( 7.61%)d99.99( 92.26%) 99. (0.00500) RY*( 1) C 4 s( 0.25%)p99.99( 90.52%)d37.15( 9.23%) -0.0000 -0.0175 0.0430 0.0029 -0.0178 -0.0196 0.5925 -0.1147 0.0041 0.0092 0.7285 -0.0911 -0.0373 0.0000 0.0000 0.0000 0.0000 0.0587 -0.2439 0.0000 0.0000 0.0000 0.0000 0.0835 -0.0673 0.1233 -0.0517 100. (0.00318) RY*( 2) C 4 s( 4.26%)p21.92( 93.30%)d 0.57( 2.44%) 0.0000 0.0156 0.2026 0.0312 -0.0169 -0.0116 -0.7173 0.1387 -0.0529 0.0478 0.6157 -0.0062 -0.1222 -0.0000 -0.0000 -0.0000 -0.0000 -0.0385 0.1158 -0.0000 -0.0000 -0.0000 -0.0000 0.0747 -0.0610 -0.0104 0.0110 101. (0.00144) RY*( 3) C 4 s( 0.00%)p 1.00( 98.38%)d 0.02( 1.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0293 0.9814 0.1045 0.0945 0.0000 0.0000 0.0008 -0.0163 -0.0080 -0.1261 0.0000 0.0000 0.0000 0.0000 102. (0.00125) RY*( 4) C 4 s( 83.39%)p 0.11( 9.51%)d 0.09( 7.11%) 0.0000 0.0049 0.9108 0.0606 0.0230 0.0062 0.1832 0.0533 -0.0872 0.0285 -0.1647 0.1443 -0.0474 0.0000 0.0000 0.0000 0.0000 -0.0274 0.1230 0.0000 0.0000 0.0000 0.0000 0.2239 0.0490 0.0517 -0.0012 103. (0.00053) RY*( 5) C 4 s( 1.40%)p12.40( 17.41%)d57.82( 81.18%) -0.0000 -0.0013 0.1184 -0.0019 0.0028 -0.0106 0.1097 -0.0397 0.2048 -0.0125 0.0751 -0.3039 -0.1426 -0.0000 -0.0000 -0.0000 -0.0000 -0.6490 0.2762 -0.0000 -0.0000 -0.0000 -0.0000 -0.5242 0.1881 -0.0338 -0.0550 104. (0.00034) RY*( 6) C 4 s( 0.00%)p 1.00( 8.43%)d10.86( 91.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 -0.0372 -0.2772 0.0781 0.0000 0.0000 0.7896 -0.2149 0.2249 -0.4420 0.0000 0.0000 0.0000 0.0000 105. (0.00023) RY*( 7) C 4 s( 8.09%)p 6.21( 50.21%)d 5.16( 41.70%) 0.0000 0.0117 -0.1866 0.2122 0.0297 -0.0011 0.0681 -0.1350 -0.4333 -0.0015 0.0744 0.5061 0.1727 -0.0000 -0.0000 -0.0000 -0.0000 -0.2693 0.3840 -0.0000 -0.0000 -0.0000 -0.0000 -0.0246 -0.1311 0.3427 -0.2486 106. (0.00022) RY*( 8) C 4 s( 0.00%)p 1.00( 5.49%)d17.22( 94.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0099 0.0533 -0.2211 0.0552 0.0000 0.0000 -0.2625 -0.3507 0.8262 0.2658 0.0000 0.0000 0.0000 0.0000 107. (0.00011) RY*( 9) C 4 s( 16.01%)p 1.58( 25.33%)d 3.66( 58.66%) 0.0000 0.0108 -0.0919 0.3489 -0.1728 -0.0068 -0.0494 0.1810 -0.1098 0.0048 -0.0568 0.2077 -0.3995 -0.0000 -0.0000 -0.0000 -0.0000 -0.2171 -0.4858 -0.0000 -0.0000 -0.0000 -0.0000 0.0983 0.5189 0.0788 -0.1356 108. (0.00006) RY*(10) C 4 s( 3.08%)p16.54( 50.94%)d14.93( 45.98%) 109. (0.00004) RY*(11) C 4 s( 9.40%)p 5.50( 51.70%)d 4.14( 38.90%) 110. (0.00004) RY*(12) C 4 s( 4.44%)p 9.77( 43.34%)d11.77( 52.22%) 111. (0.00001) RY*(13) C 4 s( 1.01%)p86.60( 87.16%)d11.76( 11.83%) 112. (0.00001) RY*(14) C 4 s( 6.08%)p 5.83( 35.43%)d 9.63( 58.50%) 113. (0.00000) RY*(15) C 4 s( 89.07%)p 0.07( 6.49%)d 0.05( 4.44%) 114. (0.00000) RY*(16) C 4 s( 0.00%)p 1.00( 21.37%)d 3.68( 78.63%) 115. (0.00001) RY*(17) C 4 s( 72.57%)p 0.31( 22.63%)d 0.07( 4.80%) 116. (0.00000) RY*(18) C 4 s( 0.00%)p 1.00( 1.21%)d81.94( 98.79%) 117. (0.00000) RY*(19) C 4 s( 0.00%)p 1.00( 66.39%)d 0.51( 33.61%) 118. (0.00001) RY*(20) C 4 s( 0.53%)p26.91( 14.16%)d99.99( 85.32%) 119. (0.00000) RY*(21) C 4 s( 0.00%)p 1.00( 98.78%)d 0.01( 1.22%) 120. (0.00000) RY*(22) C 4 s( 0.55%)p 3.75( 2.06%)d99.99( 97.39%) 121. (0.01471) RY*( 1) C 5 s( 7.36%)p12.44( 91.59%)d 0.14( 1.05%) -0.0000 0.0618 0.2637 0.0037 -0.0157 0.0035 0.0881 -0.0031 -0.0006 -0.0387 -0.9516 0.0330 0.0059 -0.0000 -0.0000 -0.0000 -0.0000 -0.0158 -0.0068 -0.0000 -0.0000 -0.0000 -0.0000 -0.0839 -0.0384 -0.0263 -0.0318 122. (0.00462) RY*( 2) C 5 s( 0.00%)p 1.00( 84.42%)d 0.18( 15.58%) -0.0000 0.0002 0.0018 -0.0016 0.0037 0.0234 0.9015 0.0481 -0.1455 0.0020 0.0856 -0.0117 -0.0034 0.0000 0.0000 0.0000 0.0000 -0.3686 0.1216 0.0000 0.0000 0.0000 0.0000 0.0566 -0.0445 -0.0006 -0.0015 123. (0.00283) RY*( 3) C 5 s( 0.00%)p 1.00( 12.19%)d 7.20( 87.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0469 -0.2449 -0.1035 -0.2214 0.0000 0.0000 -0.0778 -0.0332 0.9103 0.2055 0.0000 0.0000 0.0000 0.0000 124. (0.00169) RY*( 4) C 5 s( 56.02%)p 0.22( 12.08%)d 0.57( 31.90%) 0.0000 -0.0024 0.7484 0.0075 -0.0053 0.0086 -0.1429 0.1343 -0.0738 -0.0373 0.1686 -0.1426 0.1633 0.0000 0.0000 0.0000 0.0000 -0.1876 0.0075 0.0000 0.0000 0.0000 0.0000 0.2281 -0.2768 0.1984 0.3402 125. (0.00160) RY*( 5) C 5 s( 5.70%)p 5.98( 34.12%)d10.55( 60.18%) 0.0000 -0.0004 0.2388 0.0042 -0.0014 -0.0133 0.3725 -0.3863 0.1879 -0.0134 0.0911 -0.0638 0.0719 0.0000 0.0000 0.0000 0.0000 0.7329 -0.2103 0.0000 0.0000 0.0000 0.0000 -0.0624 -0.0272 0.0626 0.1087 126. (0.00061) RY*( 6) C 5 s( 6.77%)p 0.70( 4.76%)d13.07( 88.47%) 0.0000 -0.0020 0.2467 0.0786 0.0256 0.0010 0.0137 -0.0122 0.0241 -0.0104 0.0056 0.1435 -0.1610 0.0000 0.0000 0.0000 0.0000 0.0129 0.1379 0.0000 0.0000 0.0000 0.0000 0.3285 0.8654 -0.0004 0.0933 127. (0.00024) RY*( 7) C 5 s( 0.00%)p 1.00( 0.07%)d99.99( 99.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0201 -0.0146 0.0070 0.0000 0.0000 0.9344 -0.3422 0.0833 -0.0464 0.0000 0.0000 0.0000 0.0000 128. (0.00016) RY*( 8) C 5 s( 3.98%)p 7.27( 28.89%)d16.89( 67.14%) 0.0000 -0.0092 0.1777 -0.0836 -0.0332 -0.0039 -0.0814 -0.2907 -0.3971 -0.0078 0.0494 -0.1849 -0.0575 0.0000 0.0000 0.0000 0.0000 0.1770 0.6859 0.0000 0.0000 0.0000 0.0000 -0.0013 -0.0914 -0.2438 -0.3191 129. (0.00014) RY*( 9) C 5 s( 0.00%)p 1.00( 79.31%)d 0.26( 20.69%) 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 -0.0253 0.8650 0.2099 -0.0148 0.0000 0.0000 -0.0663 -0.0189 0.3194 -0.3164 0.0000 0.0000 0.0000 0.0000 130. (0.00014) RY*(10) C 5 s( 10.21%)p 1.33( 13.59%)d 7.46( 76.19%) 0.0000 -0.0150 0.2513 -0.1055 -0.1662 0.0043 0.0319 0.1871 0.2191 -0.0152 0.0810 -0.2105 -0.0282 -0.0000 -0.0000 -0.0000 -0.0000 -0.0400 -0.3706 -0.0000 -0.0000 -0.0000 -0.0000 0.2419 -0.0015 -0.4715 -0.5850 131. (0.00008) RY*(11) C 5 s( 21.40%)p 0.16( 3.48%)d 3.51( 75.12%) 132. (0.00002) RY*(12) C 5 s( 0.91%)p81.93( 74.54%)d26.99( 24.55%) 133. (0.00003) RY*(13) C 5 s( 20.83%)p 3.05( 63.49%)d 0.75( 15.68%) 134. (0.00001) RY*(14) C 5 s( 77.87%)p 0.16( 12.53%)d 0.12( 9.60%) 135. (0.00001) RY*(15) C 5 s( 0.09%)p99.99( 94.90%)d54.52( 5.01%) 136. (0.00000) RY*(16) C 5 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 137. (0.00000) RY*(17) C 5 s( 0.05%)p99.99( 69.82%)d99.99( 30.13%) 138. (0.00000) RY*(18) C 5 s( 0.00%)p 1.00( 13.47%)d 6.42( 86.53%) 139. (0.00000) RY*(19) C 5 s( 0.00%)p 1.00( 95.25%)d 0.05( 4.75%) 140. (0.00000) RY*(20) C 5 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 141. (0.00000) RY*(21) C 5 s( 0.72%)p10.14( 7.28%)d99.99( 92.00%) 142. (0.00001) RY*(22) C 5 s( 88.34%)p 0.05( 4.46%)d 0.08( 7.20%) 143. (0.00562) RY*( 1) C 6 s( 1.33%)p66.32( 88.27%)d 7.81( 10.40%) 0.0000 -0.0181 0.1087 0.0337 -0.0059 0.0166 -0.7087 0.1530 0.0040 0.0188 0.5924 0.0020 -0.0736 -0.0000 -0.0000 -0.0000 -0.0000 -0.1036 0.2220 -0.0000 -0.0000 -0.0000 -0.0000 0.1236 -0.1469 0.0805 -0.0247 144. (0.00334) RY*( 2) C 6 s( 6.28%)p14.63( 91.81%)d 0.31( 1.92%) 0.0000 0.0162 0.2488 0.0177 -0.0177 0.0016 0.5865 -0.1568 0.0648 0.0530 0.7251 -0.0783 -0.1026 0.0000 0.0000 0.0000 0.0000 0.0636 -0.1114 0.0000 0.0000 0.0000 0.0000 0.0500 -0.0018 -0.0109 0.0099 145. (0.00235) RY*( 3) C 6 s( 0.00%)p 1.00( 94.71%)d 0.06( 5.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0287 0.9635 0.0532 0.1228 0.0000 0.0000 -0.0498 0.0447 0.0875 -0.2018 0.0000 0.0000 0.0000 0.0000 146. (0.00130) RY*( 4) C 6 s( 83.94%)p 0.14( 11.84%)d 0.05( 4.22%) 0.0000 0.0041 0.9139 0.0622 0.0139 -0.0125 -0.0973 -0.0761 0.0363 0.0258 -0.2623 0.1715 -0.0532 0.0000 0.0000 0.0000 0.0000 0.0281 -0.0128 0.0000 0.0000 0.0000 0.0000 0.1542 0.1253 -0.0231 0.0352 147. (0.00055) RY*( 5) C 6 s( 2.84%)p 7.00( 19.88%)d27.24( 77.29%) -0.0000 -0.0020 0.1595 -0.0505 0.0193 0.0108 -0.1697 0.1318 -0.1788 -0.0098 0.0677 -0.3234 -0.1058 -0.0000 -0.0000 -0.0000 -0.0000 0.3956 -0.1876 -0.0000 -0.0000 -0.0000 -0.0000 -0.7303 0.2096 -0.0043 -0.0622 148. (0.00038) RY*( 6) C 6 s( 0.00%)p 1.00( 9.20%)d 9.86( 90.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0020 0.1447 0.2536 -0.0825 0.0000 0.0000 0.8227 -0.2451 -0.1475 0.3864 0.0000 0.0000 0.0000 0.0000 149. (0.00033) RY*( 7) C 6 s( 0.26%)p99.99( 30.24%)d99.99( 69.50%) -0.0000 -0.0142 0.0422 0.0161 0.0198 0.0009 0.1313 0.0351 -0.3825 -0.0056 -0.0295 -0.1113 -0.3526 -0.0000 -0.0000 -0.0000 -0.0000 -0.4069 0.4770 -0.0000 -0.0000 -0.0000 -0.0000 -0.1658 0.0562 -0.4776 0.2077 150. (0.00018) RY*( 8) C 6 s( 0.00%)p 1.00( 5.30%)d17.87( 94.70%) 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 -0.0086 0.0305 -0.2278 0.0104 0.0000 0.0000 0.0758 0.3288 0.7745 0.4829 0.0000 0.0000 0.0000 0.0000 151. (0.00015) RY*( 9) C 6 s( 20.62%)p 2.48( 51.09%)d 1.37( 28.29%) 0.0000 0.0116 -0.1301 0.4188 -0.1172 0.0066 0.0492 -0.0715 0.2478 -0.0002 0.0279 0.5810 -0.3217 0.0000 0.0000 0.0000 0.0000 0.1679 0.3132 0.0000 0.0000 0.0000 0.0000 -0.2721 0.2016 0.1252 -0.1620 152. (0.00007) RY*(10) C 6 s( 5.08%)p 7.79( 39.56%)d10.91( 55.37%) 153. (0.00004) RY*(11) C 6 s( 4.01%)p 3.64( 14.57%)d20.32( 81.42%) 154. (0.00003) RY*(12) C 6 s( 4.56%)p10.32( 46.99%)d10.64( 48.45%) 155. (0.00002) RY*(13) C 6 s( 56.91%)p 0.49( 28.02%)d 0.26( 15.07%) 156. (0.00000) RY*(14) C 6 s( 95.97%)p 0.03( 2.77%)d 0.01( 1.26%) 157. (0.00000) RY*(15) C 6 s( 0.00%)p 1.00( 74.43%)d 0.34( 25.57%) 158. (0.00000) RY*(16) C 6 s( 0.00%)p 1.00( 13.88%)d 6.20( 86.12%) 159. (0.00001) RY*(17) C 6 s( 9.82%)p 7.40( 72.70%)d 1.78( 17.48%) 160. (0.00000) RY*(18) C 6 s( 0.00%)p 1.00( 3.47%)d27.83( 96.53%) 161. (0.00000) RY*(19) C 6 s( 0.00%)p 1.00( 99.04%)d 0.01( 0.96%) 162. (0.00000) RY*(20) C 6 s( 6.97%)p 1.03( 7.16%)d12.31( 85.87%) 163. (0.00000) RY*(21) C 6 s( 0.87%)p99.99( 93.25%)d 6.74( 5.88%) 164. (0.00000) RY*(22) C 6 s( 0.64%)p 3.22( 2.06%)d99.99( 97.30%) 165. (0.00354) RY*( 1) H 7 s( 99.93%)p 0.00( 0.07%) 0.0031 0.9997 -0.0005 0.0262 -0.0018 0.0000 166. (0.00026) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 167. (0.00021) RY*( 3) H 7 s( 90.32%)p 0.11( 9.68%) 0.0038 -0.0061 0.9503 0.2371 -0.2014 0.0000 168. (0.00006) RY*( 4) H 7 s( 2.40%)p40.66( 97.60%) 169. (0.00005) RY*( 5) H 7 s( 7.37%)p12.56( 92.63%) 170. (0.00483) RY*( 1) O 8 s( 0.00%)p 1.00( 98.94%)d 0.01( 1.06%) 0.0000 -0.0000 0.0035 -0.0017 -0.0003 -0.0211 0.9897 -0.0294 -0.0166 -0.0020 0.0907 0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0040 -0.1012 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0191 -0.0012 -0.0002 171. (0.00165) RY*( 2) O 8 s( 0.00%)p 1.00( 97.82%)d 0.02( 2.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0195 0.9883 0.0014 0.0328 0.0000 0.0000 0.0016 0.0133 -0.0693 -0.1298 0.0000 0.0000 0.0000 0.0000 172. (0.00050) RY*( 3) O 8 s( 36.69%)p 1.67( 61.45%)d 0.05( 1.85%) -0.0000 -0.0071 0.5201 0.3103 -0.0094 0.0011 0.0570 0.0576 0.0085 -0.0141 -0.6142 -0.4765 -0.0582 -0.0000 -0.0000 -0.0000 -0.0000 -0.0024 0.0066 -0.0000 -0.0000 -0.0000 -0.0000 -0.0134 0.0354 -0.1212 0.0484 173. (0.00013) RY*( 4) O 8 s( 36.56%)p 0.95( 34.76%)d 0.78( 28.68%) 0.0000 0.0171 0.4263 0.4281 0.0194 -0.0029 -0.0503 0.0363 -0.0148 0.0473 0.5689 -0.0337 0.1283 0.0000 0.0000 0.0000 0.0000 0.0680 0.0081 0.0000 0.0000 0.0000 0.0000 0.5276 0.0000 0.0509 0.0327 174. (0.00010) RY*( 5) O 8 s( 0.13%)p70.43( 9.01%)d99.99( 90.86%) 175. (0.00007) RY*( 6) O 8 s( 33.15%)p 1.46( 48.49%)d 0.55( 18.36%) 176. (0.00006) RY*( 7) O 8 s( 0.00%)p 1.00( 0.19%)d99.99( 99.81%) 177. (0.00004) RY*( 8) O 8 s( 20.17%)p 0.98( 19.72%)d 2.98( 60.11%) 178. (0.00000) RY*( 9) O 8 s( 21.68%)p 3.22( 69.74%)d 0.40( 8.58%) 179. (0.00001) RY*(10) O 8 s( 0.32%)p99.99( 90.10%)d29.84( 9.58%) 180. (0.00001) RY*(11) O 8 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 181. (0.00000) RY*(12) O 8 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 182. (0.00000) RY*(13) O 8 s( 99.82%)p 0.00( 0.11%)d 0.00( 0.06%) 183. (0.00000) RY*(14) O 8 s( 0.01%)p 1.00( 2.00%)d49.10( 98.00%) 184. (0.00000) RY*(15) O 8 s( 0.12%)p99.99( 99.81%)d 0.61( 0.07%) 185. (0.00000) RY*(16) O 8 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 186. (0.00000) RY*(17) O 8 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 187. (0.00000) RY*(18) O 8 s( 0.00%)p 1.00( 1.68%)d58.55( 98.32%) 188. (0.00001) RY*(19) O 8 s( 36.74%)p 1.52( 55.88%)d 0.20( 7.38%) 189. (0.00000) RY*(20) O 8 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 190. (0.00000) RY*(21) O 8 s( 14.19%)p 0.70( 9.95%)d 5.34( 75.85%) 191. (0.00000) RY*(22) O 8 s( 0.45%)p 0.87( 0.39%)d99.99( 99.15%) 192. (0.00346) RY*( 1) H 9 s( 99.93%)p 0.00( 0.07%) 0.0034 0.9996 -0.0006 -0.0264 0.0024 0.0000 193. (0.00025) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 194. (0.00019) RY*( 3) H 9 s( 94.37%)p 0.06( 5.63%) 0.0027 -0.0031 0.9714 -0.1548 -0.1799 0.0000 195. (0.00005) RY*( 4) H 9 s( 3.16%)p30.66( 96.84%) 196. (0.00006) RY*( 5) H 9 s( 2.57%)p37.93( 97.43%) 197. (0.00320) RY*( 1) H 10 s( 99.02%)p 0.01( 0.98%) 0.0041 0.9951 -0.0005 0.0135 0.0979 0.0000 198. (0.00022) RY*( 2) H 10 s( 94.84%)p 0.05( 5.16%) 0.0026 -0.0072 0.9738 -0.2008 0.1062 0.0000 199. (0.00020) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 200. (0.00005) RY*( 4) H 10 s( 3.23%)p29.97( 96.77%) 201. (0.00004) RY*( 5) H 10 s( 2.93%)p33.10( 97.07%) 202. (0.01219) RY*( 1) C 11 s( 13.79%)p 6.22( 85.69%)d 0.04( 0.53%) 0.0000 0.0546 0.3659 0.0107 -0.0299 -0.0648 -0.7562 0.0821 -0.0381 0.0531 0.5177 -0.0323 0.0282 -0.0000 -0.0000 -0.0000 -0.0000 -0.0406 0.0100 -0.0000 -0.0000 -0.0000 -0.0000 -0.0542 0.0093 0.0114 0.0191 203. (0.00377) RY*( 2) C 11 s( 47.83%)p 0.26( 12.33%)d 0.83( 39.84%) -0.0000 0.0017 0.6867 -0.0822 0.0025 -0.0560 0.2169 0.0260 -0.0143 -0.0161 -0.1048 -0.2411 -0.0537 0.0000 0.0000 0.0000 0.0000 0.2972 -0.0805 0.0000 0.0000 0.0000 0.0000 0.5478 -0.0423 -0.0161 -0.0373 204. (0.00262) RY*( 3) C 11 s( 4.02%)p21.08( 84.74%)d 2.79( 11.24%) 0.0000 0.0031 0.1725 0.1015 -0.0120 -0.0350 0.5359 -0.2812 -0.1881 0.0160 0.6579 0.0730 0.0788 0.0000 0.0000 0.0000 0.0000 0.1275 0.0412 0.0000 0.0000 0.0000 0.0000 -0.3007 -0.0011 0.0418 0.0472 205. (0.00256) RY*( 4) C 11 s( 0.00%)p 1.00( 29.34%)d 2.41( 70.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.4799 0.2500 -0.0237 0.0000 0.0000 0.4620 0.1424 -0.6503 -0.2237 0.0000 0.0000 0.0000 0.0000 206. (0.00045) RY*( 5) C 11 s( 0.00%)p 1.00( 69.19%)d 0.45( 30.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0405 0.7905 0.0667 -0.2469 0.0000 0.0000 -0.0934 0.0536 0.4660 0.2815 0.0000 0.0000 0.0000 0.0000 207. (0.00033) RY*( 6) C 11 s( 23.24%)p 2.21( 51.36%)d 1.09( 25.40%) 0.0000 -0.0101 0.4744 0.0489 0.0693 -0.0197 -0.0794 -0.1992 -0.1872 0.0126 -0.4725 0.4270 0.1625 0.0000 0.0000 0.0000 0.0000 -0.0502 0.1027 0.0000 0.0000 0.0000 0.0000 -0.3824 -0.0857 0.1593 0.2490 208. (0.00017) RY*( 7) C 11 s( 7.31%)p10.08( 73.69%)d 2.60( 19.00%) -0.0000 0.0005 -0.0056 0.0895 0.2550 -0.0007 0.0502 0.1111 0.2327 0.0001 0.0039 -0.3451 0.7408 0.0000 0.0000 0.0000 0.0000 -0.0921 -0.1428 0.0000 0.0000 0.0000 0.0000 -0.0100 0.1942 0.2419 0.2546 209. (0.00008) RY*( 8) C 11 s( 21.88%)p 1.59( 34.81%)d 1.98( 43.31%) 210. (0.00003) RY*( 9) C 11 s( 11.48%)p 1.88( 21.58%)d 5.83( 66.94%) 211. (0.00001) RY*(10) C 11 s( 0.36%)p99.99( 94.33%)d14.70( 5.31%) 212. (0.00000) RY*(11) C 11 s( 0.00%)p 1.00( 94.76%)d 0.06( 5.24%) 213. (0.00001) RY*(12) C 11 s( 10.81%)p 0.46( 5.02%)d 7.79( 84.17%) 214. (0.00001) RY*(13) C 11 s( 0.89%)p99.99( 96.39%)d 3.03( 2.71%) 215. (0.00001) RY*(14) C 11 s( 1.10%)p 8.11( 8.96%)d81.41( 89.93%) 216. (0.00000) RY*(15) C 11 s( 0.00%)p 1.00( 3.53%)d27.32( 96.47%) 217. (0.00001) RY*(16) C 11 s( 0.00%)p 1.00( 1.37%)d72.24( 98.63%) 218. (0.00000) RY*(17) C 11 s( 57.98%)p 0.14( 7.89%)d 0.59( 34.13%) 219. (0.00000) RY*(18) C 11 s( 0.00%)p 1.00( 2.11%)d46.43( 97.89%) 220. (0.00001) RY*(19) C 11 s( 85.95%)p 0.04( 3.15%)d 0.13( 10.90%) 221. (0.00000) RY*(20) C 11 s( 2.52%)p 6.93( 17.49%)d31.68( 79.98%) 222. (0.00000) RY*(21) C 11 s( 10.48%)p 0.30( 3.12%)d 8.24( 86.40%) 223. (0.00000) RY*(22) C 11 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 224. (0.00437) RY*( 1) O 12 s( 1.66%)p58.17( 96.28%)d 1.25( 2.07%) -0.0000 -0.0001 0.1071 -0.0713 -0.0019 -0.0057 0.5058 0.0333 -0.0240 -0.0194 0.8395 -0.0069 -0.0044 0.0000 0.0000 0.0000 0.0000 -0.0270 -0.0363 0.0000 0.0000 0.0000 0.0000 0.0617 -0.1202 -0.0180 0.0067 225. (0.00222) RY*( 2) O 12 s( 0.00%)p 1.00( 94.48%)d 0.06( 5.52%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0058 0.9660 -0.0996 0.0407 0.0000 0.0000 0.1648 -0.1513 0.0377 0.0607 0.0000 0.0000 0.0000 0.0000 226. (0.00093) RY*( 3) O 12 s( 78.18%)p 0.27( 20.89%)d 0.01( 0.93%) -0.0000 0.0042 0.8816 0.0663 -0.0120 0.0217 -0.2781 -0.2703 -0.1268 -0.0127 0.0800 0.1522 0.1106 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0547 0.0000 0.0000 0.0000 0.0000 -0.0632 0.0299 -0.0291 0.0244 227. (0.00012) RY*( 4) O 12 s( 19.15%)p 2.54( 48.55%)d 1.69( 32.30%) -0.0000 0.0126 0.1402 0.4143 -0.0076 0.0237 0.5552 -0.0842 -0.1963 -0.0360 -0.3451 0.0222 0.1012 0.0000 0.0000 0.0000 0.0000 0.3972 -0.0276 0.0000 0.0000 0.0000 0.0000 0.3145 -0.1326 0.2185 -0.0150 228. (0.00009) RY*( 5) O 12 s( 9.06%)p 3.72( 33.68%)d 6.32( 57.26%) 229. (0.00007) RY*( 6) O 12 s( 0.97%)p88.28( 85.25%)d14.28( 13.79%) 230. (0.00004) RY*( 7) O 12 s( 13.50%)p 1.92( 25.90%)d 4.49( 60.60%) 231. (0.00002) RY*( 8) O 12 s( 0.00%)p 1.00( 18.48%)d 4.41( 81.52%) 232. (0.00002) RY*( 9) O 12 s( 22.73%)p 1.46( 33.28%)d 1.94( 43.99%) 233. (0.00000) RY*(10) O 12 s( 99.97%)p 0.00( 0.01%)d 0.00( 0.02%) 234. (0.00000) RY*(11) O 12 s( 0.00%)p 1.00( 80.11%)d 0.25( 19.89%) 235. (0.00000) RY*(12) O 12 s( 0.00%)p 1.00( 99.72%)d 0.00( 0.28%) 236. (0.00000) RY*(13) O 12 s( 7.33%)p10.48( 76.86%)d 2.16( 15.81%) 237. (0.00000) RY*(14) O 12 s( 0.12%)p 9.73( 1.16%)d99.99( 98.72%) 238. (0.00001) RY*(15) O 12 s( 0.00%)p 1.00( 4.09%)d23.45( 95.91%) 239. (0.00000) RY*(16) O 12 s( 0.00%)p 1.00( 2.77%)d35.14( 97.23%) 240. (0.00000) RY*(17) O 12 s( 35.44%)p 0.41( 14.50%)d 1.41( 50.07%) 241. (0.00000) RY*(18) O 12 s( 0.00%)p 1.00( 0.64%)d99.99( 99.36%) 242. (0.00000) RY*(19) O 12 s( 8.18%)p 8.23( 67.38%)d 2.99( 24.44%) 243. (0.00000) RY*(20) O 12 s( 0.08%)p24.71( 2.08%)d99.99( 97.83%) 244. (0.00000) RY*(21) O 12 s( 3.40%)p27.77( 94.32%)d 0.67( 2.29%) 245. (0.00000) RY*(22) O 12 s( 0.17%)p 3.92( 0.68%)d99.99( 99.14%) 246. (0.00391) RY*( 1) H 13 s( 98.85%)p 0.01( 1.15%) -0.0108 0.9942 0.0027 -0.0164 0.1061 0.0000 247. (0.00015) RY*( 2) H 13 s( 70.66%)p 0.42( 29.34%) 0.0037 -0.0606 0.8384 -0.1200 0.5282 0.0000 248. (0.00013) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 249. (0.00010) RY*( 4) H 13 s( 28.28%)p 2.54( 71.72%) -0.0129 0.0869 0.5245 -0.0878 -0.8423 -0.0000 250. (0.00004) RY*( 5) H 13 s( 2.27%)p42.96( 97.73%) 251. (0.00173) RY*( 1) H 14 s( 99.70%)p 0.00( 0.30%) -0.0030 0.9985 0.0008 0.0485 -0.0256 0.0000 252. (0.00021) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 253. (0.00019) RY*( 3) H 14 s( 98.96%)p 0.01( 1.04%) 0.0016 -0.0012 0.9948 0.0528 0.0874 0.0000 254. (0.00006) RY*( 4) H 14 s( 0.33%)p99.99( 99.67%) 255. (0.00004) RY*( 5) H 14 s( 1.06%)p93.55( 98.94%) 256. (0.02385) BD*( 1) C 1 - C 2 ( 50.92%) 0.7136* C 1 s( 35.20%)p 1.84( 64.70%)d 0.00( 0.10%) 0.0000 0.5933 -0.0016 -0.0011 0.0009 -0.7143 0.0031 -0.0152 -0.0022 0.3686 -0.0249 0.0024 -0.0013 0.0000 0.0000 0.0000 0.0000 -0.0101 -0.0079 0.0000 0.0000 0.0000 0.0000 0.0159 0.0030 -0.0235 0.0050 ( 49.08%) -0.7006* C 2 s( 33.51%)p 1.98( 66.41%)d 0.00( 0.08%) -0.0001 0.5788 -0.0056 -0.0025 0.0000 0.7415 -0.0161 -0.0053 0.0014 -0.3373 -0.0114 0.0058 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0076 -0.0115 0.0000 0.0000 0.0000 0.0000 0.0067 0.0086 -0.0221 -0.0005 257. (0.01366) BD*( 1) C 1 - C 6 ( 49.46%) 0.7033* C 1 s( 37.46%)p 1.67( 62.42%)d 0.00( 0.12%) -0.0000 -0.6119 0.0165 0.0003 -0.0001 -0.1046 0.0391 0.0062 0.0014 0.7819 -0.0160 0.0102 0.0028 -0.0000 -0.0000 -0.0000 -0.0000 -0.0030 0.0051 -0.0000 -0.0000 -0.0000 -0.0000 0.0196 0.0082 0.0252 -0.0058 ( 50.54%) -0.7109* C 6 s( 37.68%)p 1.65( 62.21%)d 0.00( 0.11%) 0.0000 -0.6130 0.0316 -0.0013 -0.0000 0.0698 0.0292 -0.0120 0.0027 -0.7843 0.0324 0.0068 -0.0035 -0.0000 -0.0000 -0.0000 -0.0000 0.0091 0.0020 -0.0000 -0.0000 -0.0000 -0.0000 0.0185 0.0106 0.0234 -0.0003 258. (0.27519) BD*( 2) C 1 - C 6 ( 53.88%) 0.7340* C 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0230 -0.0210 0.0001 0.0000 0.0000 -0.0032 0.0016 -0.0164 -0.0078 0.0000 0.0000 0.0000 0.0000 ( 46.12%) -0.6791* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0281 0.0241 -0.0004 0.0000 0.0000 -0.0108 -0.0005 0.0141 0.0068 0.0000 0.0000 0.0000 0.0000 259. (0.01843) BD*( 1) C 1 - H 14 ( 40.80%) 0.6387* C 1 s( 27.21%)p 2.67( 72.75%)d 0.00( 0.04%) 0.0004 -0.5214 -0.0161 -0.0012 0.0011 -0.6908 -0.0050 -0.0008 0.0018 -0.5001 -0.0099 -0.0025 0.0018 -0.0000 -0.0000 -0.0000 -0.0000 -0.0135 -0.0108 -0.0000 -0.0000 -0.0000 -0.0000 -0.0052 -0.0035 0.0080 0.0038 ( 59.20%) -0.7694* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0035 -0.0004 0.0182 0.0122 -0.0000 260. (0.02793) BD*( 1) C 2 - C 3 ( 48.91%) 0.6994* C 2 s( 33.70%)p 1.97( 66.23%)d 0.00( 0.07%) 0.0000 -0.5805 0.0038 -0.0005 -0.0004 0.6658 -0.0192 -0.0042 0.0013 0.4674 0.0073 -0.0077 0.0028 -0.0000 -0.0000 -0.0000 -0.0000 -0.0086 -0.0138 -0.0000 -0.0000 -0.0000 -0.0000 0.0024 -0.0047 0.0192 0.0020 ( 51.09%) -0.7147* C 3 s( 34.65%)p 1.88( 65.25%)d 0.00( 0.10%) -0.0001 -0.5886 0.0029 -0.0028 -0.0008 -0.6330 -0.0078 0.0123 -0.0041 -0.5009 0.0235 0.0022 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 -0.0171 -0.0075 -0.0000 -0.0000 -0.0000 -0.0000 -0.0111 0.0006 0.0231 -0.0047 261. (0.04912) BD*( 1) C 2 - C 11 ( 47.69%) 0.6906* C 2 s( 32.68%)p 2.06( 67.27%)d 0.00( 0.05%) 0.0001 -0.5716 -0.0023 -0.0018 0.0007 0.0749 0.0036 -0.0014 0.0004 -0.8167 0.0047 0.0059 0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0047 0.0007 -0.0000 -0.0000 -0.0000 -0.0000 0.0125 0.0136 0.0118 0.0037 ( 52.31%) -0.7233* C 11 s( 40.40%)p 1.47( 59.55%)d 0.00( 0.05%) -0.0002 -0.6356 -0.0046 -0.0048 -0.0012 -0.0108 0.0031 0.0018 0.0010 0.7714 -0.0045 -0.0153 -0.0045 -0.0000 -0.0000 -0.0000 -0.0000 -0.0012 -0.0015 -0.0000 -0.0000 -0.0000 -0.0000 0.0189 -0.0053 0.0050 -0.0075 262. (0.01342) BD*( 1) C 3 - C 4 ( 49.57%) 0.7040* C 3 s( 37.42%)p 1.67( 62.47%)d 0.00( 0.10%) 0.0000 -0.6114 0.0207 0.0004 0.0002 -0.0544 -0.0349 0.0079 -0.0016 0.7874 -0.0218 -0.0072 0.0034 -0.0000 -0.0000 -0.0000 -0.0000 0.0097 -0.0007 -0.0000 -0.0000 -0.0000 -0.0000 0.0180 0.0083 0.0231 -0.0045 ( 50.43%) -0.7102* C 4 s( 37.86%)p 1.64( 62.03%)d 0.00( 0.11%) 0.0001 -0.6146 0.0282 -0.0010 -0.0002 0.0860 -0.0351 0.0096 -0.0030 -0.7817 0.0223 0.0086 -0.0046 -0.0000 -0.0000 -0.0000 -0.0000 -0.0024 0.0034 -0.0000 -0.0000 -0.0000 -0.0000 0.0217 0.0089 0.0234 -0.0019 263. (0.23161) BD*( 2) C 3 - C 4 ( 53.59%) 0.7321* C 3 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 0.9990 0.0273 0.0303 0.0012 0.0000 0.0000 0.0080 -0.0005 -0.0168 -0.0066 0.0000 0.0000 0.0000 0.0000 ( 46.41%) -0.6812* C 4 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 0.9991 0.0281 0.0243 -0.0004 0.0000 0.0000 0.0084 -0.0020 0.0167 0.0057 0.0000 0.0000 0.0000 0.0000 264. (0.01722) BD*( 1) C 3 - H 10 ( 39.79%) 0.6308* C 3 s( 27.82%)p 2.59( 72.12%)d 0.00( 0.06%) -0.0004 0.5270 0.0201 -0.0027 -0.0006 -0.7712 -0.0065 0.0090 0.0035 0.3553 0.0012 -0.0063 -0.0025 -0.0000 -0.0000 -0.0000 -0.0000 -0.0149 -0.0053 -0.0000 -0.0000 -0.0000 -0.0000 0.0131 0.0035 -0.0142 0.0020 ( 60.21%) -0.7760* H 10 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0035 0.0011 0.0143 -0.0079 -0.0000 265. (0.05474) BD*( 1) C 4 - C 5 ( 49.14%) 0.7010* C 4 s( 33.78%)p 1.96( 66.09%)d 0.00( 0.13%) 0.0000 -0.5812 -0.0065 -0.0019 -0.0009 -0.7193 -0.0051 0.0128 -0.0026 0.3772 -0.0326 0.0032 -0.0019 -0.0000 -0.0000 -0.0000 -0.0000 0.0152 0.0058 -0.0000 -0.0000 -0.0000 -0.0000 -0.0210 -0.0014 0.0238 -0.0035 ( 50.86%) -0.7131* C 5 s( 34.25%)p 1.92( 65.70%)d 0.00( 0.05%) -0.0000 -0.5850 -0.0141 0.0005 -0.0007 0.7420 -0.0083 -0.0046 -0.0023 -0.3250 -0.0257 0.0118 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000 0.0157 -0.0033 -0.0000 -0.0000 -0.0000 -0.0000 -0.0122 0.0006 0.0089 0.0013 266. (0.01492) BD*( 1) C 4 - H 9 ( 40.43%) 0.6358* C 4 s( 28.25%)p 2.54( 71.68%)d 0.00( 0.06%) -0.0003 0.5313 0.0149 -0.0035 -0.0010 -0.6883 0.0008 0.0098 0.0019 -0.4929 0.0049 0.0081 0.0027 -0.0000 -0.0000 -0.0000 -0.0000 0.0170 0.0084 -0.0000 -0.0000 -0.0000 -0.0000 0.0080 0.0016 -0.0149 0.0009 ( 59.57%) -0.7718* H 9 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0031 0.0010 0.0121 0.0100 -0.0000 267. (0.05379) BD*( 1) C 5 - C 6 ( 50.89%) 0.7134* C 5 s( 34.53%)p 1.89( 65.42%)d 0.00( 0.05%) 0.0000 0.5875 0.0135 -0.0002 0.0003 0.6652 -0.0131 -0.0024 -0.0025 0.4592 0.0234 -0.0111 0.0010 0.0000 0.0000 0.0000 0.0000 0.0191 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0066 0.0022 -0.0087 -0.0010 ( 49.11%) -0.7008* C 6 s( 33.86%)p 1.95( 66.01%)d 0.00( 0.13%) -0.0000 0.5818 0.0090 0.0029 0.0013 -0.6313 -0.0112 0.0141 -0.0028 -0.5100 0.0334 0.0007 0.0003 0.0000 0.0000 0.0000 0.0000 0.0190 0.0087 0.0000 0.0000 0.0000 0.0000 0.0142 -0.0003 -0.0252 0.0025 268. (0.01142) BD*( 1) C 5 - O 8 ( 64.18%) 0.8011* C 5 s( 30.96%)p 2.23( 68.95%)d 0.00( 0.09%) 0.0000 0.5551 -0.0392 0.0007 -0.0018 0.0776 -0.0060 -0.0009 -0.0000 -0.8244 0.0610 0.0107 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0042 0.0017 0.0000 0.0000 0.0000 0.0000 -0.0222 0.0088 -0.0169 -0.0012 ( 35.82%) -0.5985* O 8 s( 39.70%)p 1.51( 59.88%)d 0.01( 0.41%) 0.0000 0.6300 -0.0112 0.0048 -0.0001 -0.0716 0.0021 0.0002 0.0001 0.7702 -0.0228 -0.0029 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0104 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0555 -0.0036 -0.0303 -0.0024 269. (0.42302) BD*( 2) C 5 - O 8 ( 72.87%) 0.8536* C 5 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 0.0377 0.0253 0.0156 0.0000 0.0000 0.0031 -0.0002 -0.0351 0.0032 0.0000 0.0000 0.0000 0.0000 ( 27.13%) -0.5209* O 8 s( 0.00%)p 1.00( 99.73%)d 0.00( 0.27%) 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 0.9985 -0.0158 0.0055 -0.0018 0.0000 0.0000 -0.0049 -0.0001 0.0519 0.0012 0.0000 0.0000 0.0000 0.0000 270. (0.01480) BD*( 1) C 6 - H 7 ( 40.44%) 0.6359* C 6 s( 28.37%)p 2.52( 71.57%)d 0.00( 0.06%) 0.0004 -0.5324 -0.0151 0.0048 0.0011 -0.7715 0.0021 0.0113 0.0030 0.3467 -0.0056 -0.0040 -0.0034 -0.0000 -0.0000 -0.0000 -0.0000 0.0112 0.0081 -0.0000 -0.0000 -0.0000 -0.0000 -0.0134 -0.0057 0.0146 0.0002 ( 59.56%) -0.7718* H 7 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0027 -0.0011 0.0141 -0.0075 -0.0000 271. (0.00554) BD*( 1) C 11 - O 12 ( 65.09%) 0.8068* C 11 s( 32.06%)p 2.12( 67.84%)d 0.00( 0.10%) 0.0000 0.5616 -0.0722 -0.0029 -0.0023 -0.6836 0.0542 0.0062 -0.0028 0.4519 -0.0625 0.0018 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0242 0.0063 0.0000 0.0000 0.0000 0.0000 0.0124 -0.0019 -0.0150 0.0040 ( 34.91%) -0.5909* O 12 s( 40.87%)p 1.44( 58.67%)d 0.01( 0.46%) 0.0000 0.6386 -0.0307 -0.0013 -0.0002 0.6394 -0.0178 -0.0006 -0.0009 -0.4213 0.0053 0.0004 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0550 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0219 0.0016 -0.0323 -0.0017 272. (0.29408) BD*( 2) C 11 - O 12 ( 70.53%) 0.8398* C 11 s( 0.00%)p 1.00( 99.87%)d 0.00( 0.13%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0296 0.0245 -0.0048 0.0000 0.0000 -0.0290 0.0014 0.0211 0.0057 0.0000 0.0000 0.0000 0.0000 ( 29.47%) -0.5429* O 12 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9984 -0.0123 0.0021 -0.0023 0.0000 0.0000 0.0460 0.0003 -0.0290 -0.0009 0.0000 0.0000 0.0000 0.0000 273. (0.07312) BD*( 1) C 11 - H 13 ( 44.42%) 0.6665* C 11 s( 27.89%)p 2.58( 72.05%)d 0.00( 0.06%) 0.0003 -0.5264 -0.0415 0.0029 -0.0002 -0.7232 -0.0207 0.0140 -0.0019 -0.4437 0.0044 0.0029 -0.0060 -0.0000 -0.0000 -0.0000 -0.0000 -0.0179 0.0029 -0.0000 -0.0000 -0.0000 -0.0000 -0.0132 0.0022 0.0085 0.0032 ( 55.58%) -0.7455* H 13 s( 99.94%)p 0.00( 0.06%) -0.9996 -0.0118 -0.0007 0.0211 0.0115 -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 ======================================================================================== 2. BD ( 1) C 1 - C 6 90.0 276.3 90.0 274.3 2.1 -- -- -- 3. BD ( 2) C 1 - C 6 90.0 276.3 0.0 0.0 90.0 0.0 0.0 90.0 6. BD ( 1) C 2 - C 11 90.0 94.3 90.0 95.5 1.2 90.0 270.4 3.9 8. BD ( 2) C 3 - C 4 90.0 275.3 0.0 0.0 90.0 0.0 0.0 90.0 10. BD ( 1) C 4 - C 5 90.0 332.8 90.0 334.2 1.3 90.0 154.9 2.0 11. BD ( 1) C 4 - H 9 90.0 216.3 90.0 215.2 1.0 -- -- -- 12. BD ( 1) C 5 - C 6 90.0 38.2 90.0 36.1 2.1 90.0 217.0 1.2 14. BD ( 2) C 5 - O 8 90.0 275.3 0.0 0.0 90.0 0.0 0.0 90.0 15. BD ( 1) C 6 - H 7 90.0 335.2 90.0 336.2 1.0 -- -- -- 16. BD ( 1) C 11 - O 12 90.0 146.2 90.0 148.0 1.8 -- -- -- 17. BD ( 2) C 11 - O 12 90.0 146.2 0.0 0.0 90.0 0.0 0.0 90.0 18. BD ( 1) C 11 - H 13 90.0 27.6 90.0 31.2 3.5 -- -- -- 28. LP ( 1) C 2 -- -- 0.0 0.0 -- -- -- -- 29. LP ( 1) O 8 -- -- 90.0 275.4 -- -- -- -- 30. LP ( 2) O 8 -- -- 90.0 185.3 -- -- -- -- 31. LP ( 1) O 12 -- -- 90.0 143.3 -- -- -- -- 32. LP ( 2) O 12 -- -- 90.0 235.2 -- -- -- -- 258. BD*( 2) C 1 - C 6 90.0 276.3 0.0 0.0 90.0 0.0 0.0 90.0 263. BD*( 2) C 3 - C 4 90.0 275.3 0.0 0.0 90.0 0.0 0.0 90.0 269. BD*( 2) C 5 - O 8 90.0 275.3 0.0 0.0 90.0 0.0 0.0 90.0 272. BD*( 2) C 11 - O 12 90.0 146.2 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 77. RY*( 1) C 3 0.94 2.02 0.039 1. BD ( 1) C 1 - C 2 /143. RY*( 1) C 6 0.63 2.07 0.032 1. BD ( 1) C 1 - C 2 /144. RY*( 2) C 6 2.58 1.59 0.058 1. BD ( 1) C 1 - C 2 /204. RY*( 3) C 11 0.94 1.84 0.037 1. BD ( 1) C 1 - C 2 /257. BD*( 1) C 1 - C 6 3.20 1.28 0.057 1. BD ( 1) C 1 - C 2 /259. BD*( 1) C 1 - H 14 0.72 1.10 0.025 1. BD ( 1) C 1 - C 2 /260. BD*( 1) C 2 - C 3 3.45 1.22 0.058 1. BD ( 1) C 1 - C 2 /261. BD*( 1) C 2 - C 11 2.14 1.19 0.045 1. BD ( 1) C 1 - C 2 /264. BD*( 1) C 3 - H 10 2.42 1.11 0.046 1. BD ( 1) C 1 - C 2 /270. BD*( 1) C 6 - H 7 2.84 1.11 0.050 1. BD ( 1) C 1 - C 2 /271. BD*( 1) C 11 - O 12 2.32 1.25 0.048 2. BD ( 1) C 1 - C 6 / 56. RY*( 2) C 2 2.09 2.17 0.060 2. BD ( 1) C 1 - C 6 /122. RY*( 2) C 5 1.30 2.56 0.052 2. BD ( 1) C 1 - C 6 /124. RY*( 4) C 5 0.52 2.14 0.030 2. BD ( 1) C 1 - C 6 /256. BD*( 1) C 1 - C 2 3.40 1.26 0.059 2. BD ( 1) C 1 - C 6 /259. BD*( 1) C 1 - H 14 1.19 1.13 0.033 2. BD ( 1) C 1 - C 6 /261. BD*( 1) C 2 - C 11 2.89 1.23 0.054 2. BD ( 1) C 1 - C 6 /267. BD*( 1) C 5 - C 6 1.81 1.22 0.042 2. BD ( 1) C 1 - C 6 /268. BD*( 1) C 5 - O 8 2.59 1.29 0.052 2. BD ( 1) C 1 - C 6 /270. BD*( 1) C 6 - H 7 1.33 1.15 0.035 3. BD ( 2) C 1 - C 6 / 28. LP ( 1) C 2 26.41 0.15 0.079 3. BD ( 2) C 1 - C 6 / 57. RY*( 3) C 2 1.20 0.80 0.029 3. BD ( 2) C 1 - C 6 /258. BD*( 2) C 1 - C 6 0.81 0.29 0.014 3. BD ( 2) C 1 - C 6 /269. BD*( 2) C 5 - O 8 23.21 0.29 0.078 4. BD ( 1) C 1 - H 14 / 55. RY*( 1) C 2 1.69 1.95 0.051 4. BD ( 1) C 1 - H 14 /143. RY*( 1) C 6 2.08 1.92 0.057 4. BD ( 1) C 1 - H 14 /257. BD*( 1) C 1 - C 6 0.77 1.13 0.026 4. BD ( 1) C 1 - H 14 /260. BD*( 1) C 2 - C 3 4.28 1.07 0.060 4. BD ( 1) C 1 - H 14 /267. BD*( 1) C 5 - C 6 4.19 1.03 0.059 4. BD ( 1) C 1 - H 14 /270. BD*( 1) C 6 - H 7 0.51 0.96 0.020 5. BD ( 1) C 2 - C 3 / 33. RY*( 1) C 1 0.95 1.97 0.039 5. BD ( 1) C 2 - C 3 / 99. RY*( 1) C 4 0.55 2.08 0.030 5. BD ( 1) C 2 - C 3 /100. RY*( 2) C 4 2.41 1.61 0.056 5. BD ( 1) C 2 - C 3 /103. RY*( 5) C 4 0.71 3.05 0.042 5. BD ( 1) C 2 - C 3 /202. RY*( 1) C 11 1.24 1.84 0.043 5. BD ( 1) C 2 - C 3 /256. BD*( 1) C 1 - C 2 3.39 1.22 0.058 5. BD ( 1) C 2 - C 3 /259. BD*( 1) C 1 - H 14 2.62 1.09 0.048 5. BD ( 1) C 2 - C 3 /261. BD*( 1) C 2 - C 11 2.61 1.19 0.050 5. BD ( 1) C 2 - C 3 /262. BD*( 1) C 3 - C 4 3.04 1.29 0.056 5. BD ( 1) C 2 - C 3 /264. BD*( 1) C 3 - H 10 0.73 1.11 0.025 5. BD ( 1) C 2 - C 3 /266. BD*( 1) C 4 - H 9 2.87 1.11 0.050 5. BD ( 1) C 2 - C 3 /273. BD*( 1) C 11 - H 13 1.41 1.01 0.034 6. BD ( 1) C 2 - C 11 / 33. RY*( 1) C 1 1.67 1.99 0.052 6. BD ( 1) C 2 - C 11 / 77. RY*( 1) C 3 1.51 2.03 0.050 6. BD ( 1) C 2 - C 11 /224. RY*( 1) O 12 1.30 1.47 0.039 6. BD ( 1) C 2 - C 11 /256. BD*( 1) C 1 - C 2 2.90 1.23 0.053 6. BD ( 1) C 2 - C 11 /257. BD*( 1) C 1 - C 6 2.05 1.29 0.046 6. BD ( 1) C 2 - C 11 /260. BD*( 1) C 2 - C 3 2.67 1.23 0.051 6. BD ( 1) C 2 - C 11 /262. BD*( 1) C 3 - C 4 2.02 1.30 0.046 6. BD ( 1) C 2 - C 11 /271. BD*( 1) C 11 - O 12 1.41 1.26 0.038 7. BD ( 1) C 3 - C 4 / 55. RY*( 1) C 2 2.12 2.15 0.060 7. BD ( 1) C 3 - C 4 /122. RY*( 2) C 5 1.38 2.56 0.053 7. BD ( 1) C 3 - C 4 /125. RY*( 5) C 5 0.65 3.04 0.040 7. BD ( 1) C 3 - C 4 /260. BD*( 1) C 2 - C 3 3.34 1.26 0.058 7. BD ( 1) C 3 - C 4 /261. BD*( 1) C 2 - C 11 2.92 1.23 0.054 7. BD ( 1) C 3 - C 4 /264. BD*( 1) C 3 - H 10 1.20 1.15 0.033 7. BD ( 1) C 3 - C 4 /265. BD*( 1) C 4 - C 5 1.72 1.21 0.041 7. BD ( 1) C 3 - C 4 /266. BD*( 1) C 4 - H 9 1.27 1.15 0.034 7. BD ( 1) C 3 - C 4 /268. BD*( 1) C 5 - O 8 2.49 1.29 0.051 8. BD ( 2) C 3 - C 4 / 28. LP ( 1) C 2 26.92 0.15 0.080 8. BD ( 2) C 3 - C 4 / 57. RY*( 3) C 2 0.93 0.80 0.026 8. BD ( 2) C 3 - C 4 /269. BD*( 2) C 5 - O 8 22.69 0.28 0.076 9. BD ( 1) C 3 - H 10 / 55. RY*( 1) C 2 1.37 1.94 0.046 9. BD ( 1) C 3 - H 10 / 99. RY*( 1) C 4 1.48 1.92 0.048 9. BD ( 1) C 3 - H 10 /256. BD*( 1) C 1 - C 2 4.25 1.06 0.060 9. BD ( 1) C 3 - H 10 /262. BD*( 1) C 3 - C 4 0.90 1.13 0.028 9. BD ( 1) C 3 - H 10 /265. BD*( 1) C 4 - C 5 4.20 1.01 0.059 9. BD ( 1) C 3 - H 10 /266. BD*( 1) C 4 - H 9 0.55 0.95 0.020 10. BD ( 1) C 4 - C 5 / 78. RY*( 2) C 3 2.25 1.66 0.055 10. BD ( 1) C 4 - C 5 /143. RY*( 1) C 6 1.21 2.04 0.045 10. BD ( 1) C 4 - C 5 /170. RY*( 1) O 8 1.18 1.34 0.036 10. BD ( 1) C 4 - C 5 /262. BD*( 1) C 3 - C 4 2.72 1.26 0.052 10. BD ( 1) C 4 - C 5 /264. BD*( 1) C 3 - H 10 2.97 1.08 0.051 10. BD ( 1) C 4 - C 5 /267. BD*( 1) C 5 - C 6 1.33 1.15 0.035 10. BD ( 1) C 4 - C 5 /268. BD*( 1) C 5 - O 8 1.06 1.22 0.032 10. BD ( 1) C 4 - C 5 /270. BD*( 1) C 6 - H 7 2.34 1.08 0.045 11. BD ( 1) C 4 - H 9 / 77. RY*( 1) C 3 1.23 1.85 0.043 11. BD ( 1) C 4 - H 9 /121. RY*( 1) C 5 0.77 1.61 0.031 11. BD ( 1) C 4 - H 9 /130. RY*( 10) C 5 0.52 3.97 0.041 11. BD ( 1) C 4 - H 9 /260. BD*( 1) C 2 - C 3 4.38 1.06 0.061 11. BD ( 1) C 4 - H 9 /262. BD*( 1) C 3 - C 4 0.96 1.12 0.029 11. BD ( 1) C 4 - H 9 /264. BD*( 1) C 3 - H 10 0.53 0.95 0.020 11. BD ( 1) C 4 - H 9 /267. BD*( 1) C 5 - C 6 3.15 1.01 0.051 12. BD ( 1) C 5 - C 6 / 33. RY*( 1) C 1 0.63 1.95 0.031 12. BD ( 1) C 5 - C 6 / 34. RY*( 2) C 1 2.16 1.61 0.053 12. BD ( 1) C 5 - C 6 / 99. RY*( 1) C 4 1.21 2.05 0.045 12. BD ( 1) C 5 - C 6 /170. RY*( 1) O 8 1.16 1.34 0.035 12. BD ( 1) C 5 - C 6 /257. BD*( 1) C 1 - C 6 2.85 1.26 0.054 12. BD ( 1) C 5 - C 6 /259. BD*( 1) C 1 - H 14 3.10 1.07 0.051 12. BD ( 1) C 5 - C 6 /265. BD*( 1) C 4 - C 5 1.34 1.15 0.035 12. BD ( 1) C 5 - C 6 /266. BD*( 1) C 4 - H 9 2.23 1.08 0.044 12. BD ( 1) C 5 - C 6 /268. BD*( 1) C 5 - O 8 1.11 1.22 0.033 13. BD ( 1) C 5 - O 8 / 99. RY*( 1) C 4 0.51 2.38 0.031 13. BD ( 1) C 5 - O 8 /121. RY*( 1) C 5 1.39 2.09 0.048 13. BD ( 1) C 5 - O 8 /257. BD*( 1) C 1 - C 6 0.93 1.59 0.034 13. BD ( 1) C 5 - O 8 /262. BD*( 1) C 3 - C 4 0.91 1.59 0.034 13. BD ( 1) C 5 - O 8 /265. BD*( 1) C 4 - C 5 1.47 1.48 0.042 13. BD ( 1) C 5 - O 8 /267. BD*( 1) C 5 - C 6 1.54 1.48 0.043 14. BD ( 2) C 5 - O 8 /258. BD*( 2) C 1 - C 6 4.88 0.36 0.040 14. BD ( 2) C 5 - O 8 /263. BD*( 2) C 3 - C 4 4.96 0.37 0.040 14. BD ( 2) C 5 - O 8 /269. BD*( 2) C 5 - O 8 0.88 0.35 0.018 15. BD ( 1) C 6 - H 7 / 33. RY*( 1) C 1 1.09 1.81 0.040 15. BD ( 1) C 6 - H 7 /121. RY*( 1) C 5 0.76 1.61 0.031 15. BD ( 1) C 6 - H 7 /256. BD*( 1) C 1 - C 2 4.42 1.06 0.061 15. BD ( 1) C 6 - H 7 /257. BD*( 1) C 1 - C 6 0.99 1.12 0.030 15. BD ( 1) C 6 - H 7 /265. BD*( 1) C 4 - C 5 3.16 1.01 0.051 16. BD ( 1) C 11 - O 12 / 56. RY*( 2) C 2 1.34 2.50 0.052 16. BD ( 1) C 11 - O 12 /202. RY*( 1) C 11 1.25 2.21 0.047 16. BD ( 1) C 11 - O 12 /256. BD*( 1) C 1 - C 2 1.45 1.59 0.043 16. BD ( 1) C 11 - O 12 /261. BD*( 1) C 2 - C 11 1.67 1.55 0.046 17. BD ( 2) C 11 - O 12 / 28. LP ( 1) C 2 6.68 0.26 0.057 18. BD ( 1) C 11 - H 13 / 55. RY*( 1) C 2 1.38 1.95 0.046 18. BD ( 1) C 11 - H 13 /224. RY*( 1) O 12 1.43 1.31 0.039 18. BD ( 1) C 11 - H 13 /226. RY*( 3) O 12 0.61 1.31 0.025 18. BD ( 1) C 11 - H 13 /260. BD*( 1) C 2 - C 3 5.26 1.07 0.067 19. CR ( 1) C 1 / 55. RY*( 1) C 2 1.27 11.47 0.108 19. CR ( 1) C 1 / 56. RY*( 2) C 2 0.75 11.49 0.083 19. CR ( 1) C 1 /143. RY*( 1) C 6 0.75 11.43 0.083 19. CR ( 1) C 1 /144. RY*( 2) C 6 1.51 10.95 0.115 19. CR ( 1) C 1 /260. BD*( 1) C 2 - C 3 0.73 10.58 0.079 19. CR ( 1) C 1 /261. BD*( 1) C 2 - C 11 0.72 10.55 0.079 19. CR ( 1) C 1 /267. BD*( 1) C 5 - C 6 0.68 10.54 0.077 20. CR ( 1) C 2 / 34. RY*( 2) C 1 1.18 10.99 0.102 20. CR ( 1) C 2 / 78. RY*( 2) C 3 1.26 11.03 0.105 20. CR ( 1) C 2 /204. RY*( 3) C 11 0.52 11.19 0.068 20. CR ( 1) C 2 /207. RY*( 6) C 11 0.67 11.50 0.079 20. CR ( 1) C 2 /257. BD*( 1) C 1 - C 6 0.73 10.63 0.079 20. CR ( 1) C 2 /262. BD*( 1) C 3 - C 4 0.69 10.64 0.077 20. CR ( 1) C 2 /271. BD*( 1) C 11 - O 12 0.72 10.60 0.078 21. CR ( 1) C 3 / 56. RY*( 2) C 2 1.81 11.49 0.129 21. CR ( 1) C 3 / 99. RY*( 1) C 4 0.74 11.43 0.082 21. CR ( 1) C 3 /100. RY*( 2) C 4 1.47 10.97 0.113 21. CR ( 1) C 3 /256. BD*( 1) C 1 - C 2 0.73 10.58 0.079 21. CR ( 1) C 3 /261. BD*( 1) C 2 - C 11 0.75 10.55 0.080 21. CR ( 1) C 3 /265. BD*( 1) C 4 - C 5 0.71 10.53 0.078 22. CR ( 1) C 4 / 78. RY*( 2) C 3 1.40 11.03 0.111 22. CR ( 1) C 4 /122. RY*( 2) C 5 1.44 11.86 0.117 22. CR ( 1) C 4 /260. BD*( 1) C 2 - C 3 0.87 10.57 0.086 22. CR ( 1) C 4 /268. BD*( 1) C 5 - O 8 0.59 10.59 0.071 23. CR ( 1) C 5 /100. RY*( 2) C 4 0.94 11.03 0.091 23. CR ( 1) C 5 /144. RY*( 2) C 6 0.92 11.01 0.090 23. CR ( 1) C 5 /257. BD*( 1) C 1 - C 6 0.70 10.70 0.078 23. CR ( 1) C 5 /262. BD*( 1) C 3 - C 4 0.70 10.71 0.077 24. CR ( 1) C 6 / 34. RY*( 2) C 1 1.59 10.98 0.118 24. CR ( 1) C 6 /122. RY*( 2) C 5 1.48 11.86 0.118 24. CR ( 1) C 6 /256. BD*( 1) C 1 - C 2 0.90 10.57 0.088 24. CR ( 1) C 6 /265. BD*( 1) C 4 - C 5 0.50 10.52 0.066 24. CR ( 1) C 6 /268. BD*( 1) C 5 - O 8 0.61 10.59 0.072 25. CR ( 1) O 8 /121. RY*( 1) C 5 5.37 19.92 0.293 25. CR ( 1) O 8 /265. BD*( 1) C 4 - C 5 0.73 19.31 0.108 25. CR ( 1) O 8 /267. BD*( 1) C 5 - C 6 0.74 19.31 0.108 26. CR ( 1) C 11 / 55. RY*( 1) C 2 1.10 11.55 0.101 26. CR ( 1) C 11 /256. BD*( 1) C 1 - C 2 0.77 10.67 0.081 26. CR ( 1) C 11 /260. BD*( 1) C 2 - C 3 0.89 10.66 0.087 27. CR ( 1) O 12 /202. RY*( 1) C 11 5.40 20.02 0.294 27. CR ( 1) O 12 /261. BD*( 1) C 2 - C 11 0.66 19.37 0.102 28. LP ( 1) C 2 / 36. RY*( 4) C 1 2.08 1.45 0.064 28. LP ( 1) C 2 / 57. RY*( 3) C 2 1.36 0.65 0.035 28. LP ( 1) C 2 / 79. RY*( 3) C 3 2.21 1.12 0.058 28. LP ( 1) C 2 / 89. RY*( 13) C 3 0.68 1.05 0.031 28. LP ( 1) C 2 /206. RY*( 5) C 11 2.28 1.00 0.056 28. LP ( 1) C 2 /258. BD*( 2) C 1 - C 6 70.99 0.14 0.106 28. LP ( 1) C 2 /263. BD*( 2) C 3 - C 4 63.69 0.15 0.103 28. LP ( 1) C 2 /272. BD*( 2) C 11 - O 12 115.76 0.11 0.117 29. LP ( 1) O 8 /121. RY*( 1) C 5 14.87 1.77 0.145 29. LP ( 1) O 8 /135. RY*( 15) C 5 1.20 3.51 0.058 29. LP ( 1) O 8 /265. BD*( 1) C 4 - C 5 2.26 1.16 0.046 29. LP ( 1) O 8 /267. BD*( 1) C 5 - C 6 2.28 1.16 0.046 30. LP ( 2) O 8 /122. RY*( 2) C 5 1.04 2.07 0.042 30. LP ( 2) O 8 /125. RY*( 5) C 5 1.13 2.55 0.049 30. LP ( 2) O 8 /128. RY*( 8) C 5 0.60 2.64 0.036 30. LP ( 2) O 8 /265. BD*( 1) C 4 - C 5 16.97 0.72 0.100 30. LP ( 2) O 8 /267. BD*( 1) C 5 - C 6 16.84 0.73 0.100 31. LP ( 1) O 12 /202. RY*( 1) C 11 13.63 1.86 0.142 31. LP ( 1) O 12 /211. RY*( 10) C 11 0.93 3.09 0.048 31. LP ( 1) O 12 /226. RY*( 3) O 12 0.51 1.48 0.025 31. LP ( 1) O 12 /261. BD*( 1) C 2 - C 11 1.79 1.21 0.042 31. LP ( 1) O 12 /273. BD*( 1) C 11 - H 13 0.55 1.03 0.021 32. LP ( 2) O 12 /203. RY*( 2) C 11 1.67 2.09 0.054 32. LP ( 2) O 12 /261. BD*( 1) C 2 - C 11 15.06 0.78 0.098 32. LP ( 2) O 12 /273. BD*( 1) C 11 - H 13 23.50 0.60 0.107 258. BD*( 2) C 1 - C 6 / 35. RY*( 3) C 1 0.90 1.22 0.079 258. BD*( 2) C 1 - C 6 / 52. RY*( 20) C 1 0.57 0.51 0.041 258. BD*( 2) C 1 - C 6 /145. RY*( 3) C 6 1.89 0.49 0.073 263. BD*( 2) C 3 - C 4 /101. RY*( 3) C 4 1.81 0.42 0.072 269. BD*( 2) C 5 - O 8 /123. RY*( 3) C 5 1.32 1.99 0.099 269. BD*( 2) C 5 - O 8 /129. RY*( 9) C 5 2.09 1.18 0.096 269. BD*( 2) C 5 - O 8 /171. RY*( 2) O 8 2.66 0.54 0.074 269. BD*( 2) C 5 - O 8 /263. BD*( 2) C 3 - C 4 192.13 0.01 0.081 272. BD*( 2) C 11 - O 12 /205. RY*( 4) C 11 1.70 1.74 0.126 272. BD*( 2) C 11 - O 12 /225. RY*( 2) O 12 1.17 0.74 0.069 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C7H5O2) 1. BD ( 1) C 1 - C 2 1.97148 -0.53061 260(g),257(g),270(v),144(v) 264(v),271(v),261(g),77(v) 204(v),259(g),143(v) 2. BD ( 1) C 1 - C 6 1.98014 -0.56878 256(g),261(v),268(v),56(v) 267(g),270(g),122(v),259(g) 124(v) 3. BD ( 2) C 1 - C 6 1.81602 -0.11475 28(v),269(v),57(v),258(g) 4. BD ( 1) C 1 - H 14 1.97757 -0.37674 260(v),267(v),143(v),55(v) 257(g),270(v) 5. BD ( 1) C 2 - C 3 1.96940 -0.52471 256(g),262(g),266(v),259(v) 261(g),100(v),273(v),202(v) 33(v),264(g),103(v),99(v) 6. BD ( 1) C 2 - C 11 1.98154 -0.53836 256(g),260(g),257(v),262(v) 33(v),77(v),271(g),224(v) 7. BD ( 1) C 3 - C 4 1.98038 -0.56819 260(g),261(v),268(v),55(v) 265(g),122(v),266(g),264(g) 125(v) 8. BD ( 2) C 3 - C 4 1.81537 -0.11296 28(v),269(v),57(v) 9. BD ( 1) C 3 - H 10 1.97897 -0.36801 265(v),256(v),99(v),55(v) 262(g),266(v) 10. BD ( 1) C 4 - C 5 1.97766 -0.50092 264(v),262(g),270(v),78(v) 267(g),143(v),170(v),268(g) 11. BD ( 1) C 4 - H 9 1.98082 -0.36215 260(v),267(v),77(v),262(g) 121(v),264(v),130(v) 12. BD ( 1) C 5 - C 6 1.97727 -0.50282 259(v),257(g),266(v),34(v) 265(g),99(v),170(v),268(g) 33(v) 13. BD ( 1) C 5 - O 8 1.99448 -0.83328 267(g),265(g),121(g),257(v) 262(v),99(v) 14. BD ( 2) C 5 - O 8 1.97343 -0.18023 258(v),263(v),269(g) 15. BD ( 1) C 6 - H 7 1.98071 -0.36291 256(v),265(v),33(v),257(g) 121(v) 16. BD ( 1) C 11 - O 12 1.99542 -0.89163 261(g),256(v),56(v),202(g) 17. BD ( 2) C 11 - O 12 1.98601 -0.22072 28(v) 18. BD ( 1) C 11 - H 13 1.98426 -0.37634 260(v),224(v),55(v),226(v) 19. CR ( 1) C 1 1.99910 -9.88847 144(v),55(v),56(v),143(v) 260(v),261(v),267(v) 20. CR ( 1) C 2 1.99896 -9.87466 78(v),34(v),257(v),271(v) 262(v),207(v),204(v) 21. CR ( 1) C 3 1.99907 -9.88287 56(v),100(v),261(v),99(v) 256(v),265(v) 22. CR ( 1) C 4 1.99907 -9.87366 122(v),78(v),260(v),268(v) 267(v) 23. CR ( 1) C 5 1.99910 -9.94504 100(v),144(v),257(v),262(v) 24. CR ( 1) C 6 1.99906 -9.87166 34(v),122(v),256(v),268(v) 265(v) 25. CR ( 1) O 8 1.99978 -18.66591 121(v),267(v),265(v) 26. CR ( 1) C 11 1.99926 -9.97167 55(v),260(v),256(v) 27. CR ( 1) O 12 1.99977 -18.70744 202(v),261(v) 28. LP ( 1) C 2 1.16236 0.03817 272(v),258(v),263(v),206(v) 79(v),36(v),57(g),89(v) 29. LP ( 1) O 8 1.97860 -0.51322 121(v),267(v),265(v),135(v) 30. LP ( 2) O 8 1.90769 -0.07806 265(v),267(v),125(v),122(v) 128(v) 31. LP ( 1) O 12 1.98435 -0.54456 202(v),261(v),211(v),273(v) 226(g) 32. LP ( 2) O 12 1.88520 -0.11468 273(v),261(v),203(v) 33. RY*( 1) C 1 0.00617 1.44829 34. RY*( 2) C 1 0.00268 1.11107 35. RY*( 3) C 1 0.00085 1.39806 36. RY*( 4) C 1 0.00067 1.49084 37. RY*( 5) C 1 0.00064 2.12680 38. RY*( 6) C 1 0.00033 2.97360 39. RY*( 7) C 1 0.00025 1.24858 40. RY*( 8) C 1 0.00019 2.09586 41. RY*( 9) C 1 0.00013 1.66110 42. RY*( 10) C 1 0.00012 2.45654 43. RY*( 11) C 1 0.00011 3.15601 44. RY*( 12) C 1 0.00005 4.61562 45. RY*( 13) C 1 0.00002 3.13882 46. RY*( 14) C 1 0.00002 1.89920 47. RY*( 15) C 1 0.00001 16.90357 48. RY*( 16) C 1 0.00001 2.74239 49. RY*( 17) C 1 0.00000 2.93903 50. RY*( 18) C 1 0.00000 2.46718 51. RY*( 19) C 1 0.00000 2.94705 52. RY*( 20) C 1 0.00000 0.69060 53. RY*( 21) C 1 0.00001 2.89598 54. RY*( 22) C 1 0.00000 3.46276 55. RY*( 1) C 2 0.00755 1.57698 56. RY*( 2) C 2 0.00355 1.60353 57. RY*( 3) C 2 0.00255 0.68881 58. RY*( 4) C 2 0.00119 1.31668 59. RY*( 5) C 2 0.00056 3.10787 60. RY*( 6) C 2 0.00045 2.59566 61. RY*( 7) C 2 0.00032 3.30870 62. RY*( 8) C 2 0.00023 2.67838 63. RY*( 9) C 2 0.00016 1.66195 64. RY*( 10) C 2 0.00011 4.39901 65. RY*( 11) C 2 0.00011 2.13460 66. RY*( 12) C 2 0.00007 2.42282 67. RY*( 13) C 2 0.00003 4.42506 68. RY*( 14) C 2 0.00003 1.82311 69. RY*( 15) C 2 0.00003 2.87339 70. RY*( 16) C 2 0.00001 1.20052 71. RY*( 17) C 2 0.00000 1.13412 72. RY*( 18) C 2 0.00000 2.85139 73. RY*( 19) C 2 0.00000 0.90987 74. RY*( 20) C 2 0.00000 19.06867 75. RY*( 21) C 2 0.00000 1.73282 76. RY*( 22) C 2 0.00000 3.54922 77. RY*( 1) C 3 0.00557 1.49169 78. RY*( 2) C 3 0.00345 1.15651 79. RY*( 3) C 3 0.00149 1.15714 80. RY*( 4) C 3 0.00071 1.84144 81. RY*( 5) C 3 0.00036 1.43260 82. RY*( 6) C 3 0.00036 2.51414 83. RY*( 7) C 3 0.00033 2.44022 84. RY*( 8) C 3 0.00019 1.34648 85. RY*( 9) C 3 0.00013 4.10845 86. RY*( 10) C 3 0.00010 2.28274 87. RY*( 11) C 3 0.00008 2.93736 88. RY*( 12) C 3 0.00005 2.20816 89. RY*( 13) C 3 0.00002 1.08621 90. RY*( 14) C 3 0.00002 1.52665 91. RY*( 15) C 3 0.00001 3.13471 92. RY*( 16) C 3 0.00000 2.90681 93. RY*( 17) C 3 0.00000 2.90911 94. RY*( 18) C 3 0.00001 2.08768 95. RY*( 19) C 3 0.00000 1.64307 96. RY*( 20) C 3 0.00001 19.31353 97. RY*( 21) C 3 0.00000 3.07436 98. RY*( 22) C 3 0.00000 3.59942 99. RY*( 1) C 4 0.00500 1.55056 100. RY*( 2) C 4 0.00318 1.08558 101. RY*( 3) C 4 0.00144 0.61008 102. RY*( 4) C 4 0.00125 1.34919 103. RY*( 5) C 4 0.00053 2.52489 104. RY*( 6) C 4 0.00034 1.29958 105. RY*( 7) C 4 0.00023 2.39983 106. RY*( 8) C 4 0.00022 2.33996 107. RY*( 9) C 4 0.00011 3.59389 108. RY*( 10) C 4 0.00006 2.55497 109. RY*( 11) C 4 0.00004 4.58934 110. RY*( 12) C 4 0.00004 1.61456 111. RY*( 13) C 4 0.00001 1.28323 112. RY*( 14) C 4 0.00001 3.08638 113. RY*( 15) C 4 0.00000 19.36918 114. RY*( 16) C 4 0.00000 2.34708 115. RY*( 17) C 4 0.00001 1.29556 116. RY*( 18) C 4 0.00000 2.65488 117. RY*( 19) C 4 0.00000 1.36749 118. RY*( 20) C 4 0.00001 2.93208 119. RY*( 21) C 4 0.00000 2.81351 120. RY*( 22) C 4 0.00000 3.68101 121. RY*( 1) C 5 0.01471 1.25209 122. RY*( 2) C 5 0.00462 1.99012 123. RY*( 3) C 5 0.00283 2.15926 124. RY*( 4) C 5 0.00169 1.57330 125. RY*( 5) C 5 0.00160 2.47139 126. RY*( 6) C 5 0.00061 2.36431 127. RY*( 7) C 5 0.00024 3.38310 128. RY*( 8) C 5 0.00016 2.56254 129. RY*( 9) C 5 0.00014 1.35124 130. RY*( 10) C 5 0.00014 3.60612 131. RY*( 11) C 5 0.00008 3.72145 132. RY*( 12) C 5 0.00002 1.56306 133. RY*( 13) C 5 0.00003 1.86111 134. RY*( 14) C 5 0.00001 0.78861 135. RY*( 15) C 5 0.00001 2.99993 136. RY*( 16) C 5 0.00000 1.49397 137. RY*( 17) C 5 0.00000 2.49075 138. RY*( 18) C 5 0.00000 2.08903 139. RY*( 19) C 5 0.00000 2.81184 140. RY*( 20) C 5 0.00000 0.55299 141. RY*( 21) C 5 0.00000 3.54409 142. RY*( 22) C 5 0.00001 18.61137 143. RY*( 1) C 6 0.00562 1.54006 144. RY*( 2) C 6 0.00334 1.06404 145. RY*( 3) C 6 0.00235 0.67066 146. RY*( 4) C 6 0.00130 1.26649 147. RY*( 5) C 6 0.00055 2.34627 148. RY*( 6) C 6 0.00038 1.23707 149. RY*( 7) C 6 0.00033 2.64539 150. RY*( 8) C 6 0.00018 2.62337 151. RY*( 9) C 6 0.00015 1.71230 152. RY*( 10) C 6 0.00007 2.74103 153. RY*( 11) C 6 0.00004 3.24238 154. RY*( 12) C 6 0.00003 2.67596 155. RY*( 13) C 6 0.00002 1.52032 156. RY*( 14) C 6 0.00000 20.85164 157. RY*( 15) C 6 0.00000 1.18051 158. RY*( 16) C 6 0.00000 2.53005 159. RY*( 17) C 6 0.00001 2.80729 160. RY*( 18) C 6 0.00000 2.30815 161. RY*( 19) C 6 0.00000 2.86615 162. RY*( 20) C 6 0.00000 3.65436 163. RY*( 21) C 6 0.00000 1.04598 164. RY*( 22) C 6 0.00000 3.66699 165. RY*( 1) H 7 0.00354 0.49120 166. RY*( 2) H 7 0.00026 2.08447 167. RY*( 3) H 7 0.00021 2.51598 168. RY*( 4) H 7 0.00006 2.87026 169. RY*( 5) H 7 0.00005 2.89931 170. RY*( 1) O 8 0.00483 0.83561 171. RY*( 2) O 8 0.00165 0.71360 172. RY*( 3) O 8 0.00050 1.28735 173. RY*( 4) O 8 0.00013 2.01548 174. RY*( 5) O 8 0.00010 2.83371 175. RY*( 6) O 8 0.00007 2.72624 176. RY*( 7) O 8 0.00006 1.90418 177. RY*( 8) O 8 0.00004 1.81442 178. RY*( 9) O 8 0.00000 3.92733 179. RY*( 10) O 8 0.00001 1.38418 180. RY*( 11) O 8 0.00001 1.42486 181. RY*( 12) O 8 0.00000 5.02235 182. RY*( 13) O 8 0.00000 49.76794 183. RY*( 14) O 8 0.00000 6.71996 184. RY*( 15) O 8 0.00000 5.41653 185. RY*( 16) O 8 0.00000 6.83884 186. RY*( 17) O 8 0.00000 1.98266 187. RY*( 18) O 8 0.00000 7.05832 188. RY*( 19) O 8 0.00001 1.68374 189. RY*( 20) O 8 0.00000 7.09520 190. RY*( 21) O 8 0.00000 2.01206 191. RY*( 22) O 8 0.00000 7.05232 192. RY*( 1) H 9 0.00346 0.49703 193. RY*( 2) H 9 0.00025 2.08357 194. RY*( 3) H 9 0.00019 2.47757 195. RY*( 4) H 9 0.00005 2.86746 196. RY*( 5) H 9 0.00006 2.93178 197. RY*( 1) H 10 0.00320 0.59397 198. RY*( 2) H 10 0.00022 2.44647 199. RY*( 3) H 10 0.00020 2.07185 200. RY*( 4) H 10 0.00005 2.95950 201. RY*( 5) H 10 0.00004 2.84232 202. RY*( 1) C 11 0.01219 1.31431 203. RY*( 2) C 11 0.00377 1.97119 204. RY*( 3) C 11 0.00262 1.31150 205. RY*( 4) C 11 0.00256 1.88305 206. RY*( 5) C 11 0.00045 1.04095 207. RY*( 6) C 11 0.00033 1.62471 208. RY*( 7) C 11 0.00017 4.57946 209. RY*( 8) C 11 0.00008 4.06819 210. RY*( 9) C 11 0.00003 5.46600 211. RY*( 10) C 11 0.00001 2.54565 212. RY*( 11) C 11 0.00000 0.78021 213. RY*( 12) C 11 0.00001 5.58708 214. RY*( 13) C 11 0.00001 0.82825 215. RY*( 14) C 11 0.00001 3.00861 216. RY*( 15) C 11 0.00000 2.69187 217. RY*( 16) C 11 0.00001 2.40495 218. RY*( 17) C 11 0.00000 12.49142 219. RY*( 18) C 11 0.00000 2.77906 220. RY*( 19) C 11 0.00001 1.13928 221. RY*( 20) C 11 0.00000 2.57404 222. RY*( 21) C 11 0.00000 4.38362 223. RY*( 22) C 11 0.00000 2.67281 224. RY*( 1) O 12 0.00437 0.93433 225. RY*( 2) O 12 0.00222 0.89131 226. RY*( 3) O 12 0.00093 0.93580 227. RY*( 4) O 12 0.00012 1.75509 228. RY*( 5) O 12 0.00009 2.33036 229. RY*( 6) O 12 0.00007 1.50254 230. RY*( 7) O 12 0.00004 2.19980 231. RY*( 8) O 12 0.00002 1.68889 232. RY*( 9) O 12 0.00002 1.35564 233. RY*( 10) O 12 0.00000 49.78147 234. RY*( 11) O 12 0.00000 1.21594 235. RY*( 12) O 12 0.00000 5.05979 236. RY*( 13) O 12 0.00000 4.68682 237. RY*( 14) O 12 0.00000 6.92604 238. RY*( 15) O 12 0.00001 1.68240 239. RY*( 16) O 12 0.00000 6.64337 240. RY*( 17) O 12 0.00000 1.87611 241. RY*( 18) O 12 0.00000 6.90214 242. RY*( 19) O 12 0.00000 1.55165 243. RY*( 20) O 12 0.00000 6.77655 244. RY*( 21) O 12 0.00000 5.10548 245. RY*( 22) O 12 0.00000 6.95285 246. RY*( 1) H 13 0.00391 0.62229 247. RY*( 2) H 13 0.00015 2.31828 248. RY*( 3) H 13 0.00013 1.84053 249. RY*( 4) H 13 0.00010 2.36767 250. RY*( 5) H 13 0.00004 2.84560 251. RY*( 1) H 14 0.00173 1.48910 252. RY*( 2) H 14 0.00021 2.05333 253. RY*( 3) H 14 0.00019 1.85377 254. RY*( 4) H 14 0.00006 2.83437 255. RY*( 5) H 14 0.00004 2.88663 256. BD*( 1) C 1 - C 2 0.02385 0.69543 257. BD*( 1) C 1 - C 6 0.01366 0.75430 258. BD*( 2) C 1 - C 6 0.27519 0.18008 269(v),28(v),263(r),145(g) 35(g),52(g) 259. BD*( 1) C 1 - H 14 0.01843 0.56462 260. BD*( 1) C 2 - C 3 0.02793 0.69319 261. BD*( 1) C 2 - C 11 0.04912 0.66284 262. BD*( 1) C 3 - C 4 0.01342 0.76065 263. BD*( 2) C 3 - C 4 0.23161 0.18527 269(v),28(v),258(r),101(g) 264. BD*( 1) C 3 - H 10 0.01722 0.58360 265. BD*( 1) C 4 - C 5 0.05474 0.64336 266. BD*( 1) C 4 - H 9 0.01492 0.58055 267. BD*( 1) C 5 - C 6 0.05379 0.64859 268. BD*( 1) C 5 - O 8 0.01142 0.72050 269. BD*( 2) C 5 - O 8 0.42302 0.17141 258(v),263(v),171(g),129(g) 123(g) 270. BD*( 1) C 6 - H 7 0.01480 0.57839 271. BD*( 1) C 11 - O 12 0.00554 0.72143 272. BD*( 2) C 11 - O 12 0.29408 0.14636 28(v),205(g),225(g) 273. BD*( 1) C 11 - H 13 0.07312 0.48812 ------------------------------- Total Lewis 62.23230 ( 97.2380%) Valence non-Lewis 1.61584 ( 2.5248%) Rydberg non-Lewis 0.15186 ( 0.2373%) ------------------------------- Total unit 1 64.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C7H5O2(1-)\ESSELMAN\17-Ma y-2025\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead)\\C7H5O2 (-1) 4'-hydroxyacetophenone conjugate base\\-1,1\C\C,1,1.416267658\C,2 ,1.419147827,1,117.1664819\C,3,1.367521371,2,121.6264526,1,0.,0\C,4,1. 454530816,3,122.4549131,2,0.,0\C,1,1.370184913,2,122.2473497,3,0.,0\H, 6,1.085447098,1,121.1572736,2,180.,0\O,5,1.255870438,6,122.8618368,1,1 80.,0\H,4,1.085770997,5,116.5662485,6,180.,0\H,3,1.085773063,4,120.692 8042,5,180.,0\C,2,1.432406493,1,120.187527,6,180.,0\O,11,1.234360279,2 ,128.0345959,1,180.,0\H,11,1.116845125,2,113.3690851,1,0.,0\H,1,1.0890 63952,2,118.0792025,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=- 420.3936712\RMSD=6.038e-09\Dipole=-0.9356907,0.,-0.0960962\Quadrupole= -8.1514066,10.9763377,-2.8249311,0.,17.9834872,0.\PG=CS [SG(C7H5O2)]\\ @ The archive entry for this job was punched. SCIENCE IS LONG AND LIFE IS SHORT. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 5 minutes 55.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.7 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat May 17 08:51:12 2025.