Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124584/Gau-11075.inp" -scrdir="/scratch/webmo-13362/124584/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11076. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ------------------- cis-Ethyl cinnamate ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 10 B12 11 A11 6 D10 0 H 9 B13 8 A12 7 D11 0 H 8 B14 9 A13 10 D12 0 H 7 B15 8 A14 9 D13 0 H 5 B16 6 A15 7 D14 0 H 4 B17 5 A16 6 D15 0 O 3 B18 4 A17 5 D16 0 C 1 B19 2 A18 3 D17 0 H 20 B20 1 A19 2 D18 0 H 20 B21 1 A20 2 D19 0 H 20 B22 1 A21 2 D20 0 H 1 B23 2 A22 3 D21 0 H 1 B24 2 A23 3 D22 0 Variables: B1 1.44451 B2 1.35693 B3 1.47274 B4 1.34936 B5 1.46312 B6 1.40753 B7 1.38638 B8 1.39133 B9 1.39209 B10 1.40526 B11 1.07884 B12 1.0837 B13 1.0837 B14 1.08346 B15 1.0845 B16 1.08773 B17 1.08321 B18 1.21258 B19 1.51343 B20 1.09235 B21 1.09145 B22 1.09145 B23 1.09155 B24 1.09155 A1 116.07842 A2 109.07358 A3 131.45844 A4 136.36338 A5 116.04957 A6 121.50536 A7 119.76188 A8 119.57914 A9 117.93303 A10 119.26961 A11 119.27566 A12 120.17914 A13 120.30809 A14 119.41032 A15 111.20875 A16 116.09327 A17 128.80583 A18 107.66344 A19 109.65081 A20 111.0329 A21 111.0329 A22 108.64967 A23 108.64967 D1 180. D2 180. D3 0. D4 180. D5 180. D6 0. D7 0. D8 0. D9 180. D10 180. D11 180. D12 180. D13 180. D14 0. D15 180. D16 0. D17 180. D18 180. D19 -60.36635 D20 60.36635 D21 -58.43064 D22 58.43064 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.444512 3 6 0 1.218786 0.000000 2.041020 4 6 0 1.039181 0.000000 3.502767 5 6 0 1.933939 0.000000 4.512802 6 6 0 3.391872 0.000000 4.635911 7 6 0 3.901393 0.000000 5.947978 8 6 0 5.265507 0.000000 6.195448 9 6 0 6.160661 0.000000 5.130319 10 6 0 5.675954 0.000000 3.825343 11 6 0 4.310913 0.000000 3.572845 12 1 0 3.943939 0.000000 2.558333 13 1 0 6.368996 0.000000 2.992214 14 1 0 7.228340 0.000000 5.315990 15 1 0 5.629801 0.000000 7.215824 16 1 0 3.208752 0.000000 6.782481 17 1 0 1.456507 0.000000 5.490150 18 1 0 -0.004919 0.000000 3.791212 19 8 0 2.249341 0.000000 1.402024 20 6 0 -1.442076 0.000000 -0.459211 21 1 0 -1.479958 0.000000 -1.550902 22 1 0 -1.968174 -0.885487 -0.098104 23 1 0 -1.968174 0.885487 -0.098104 24 1 0 0.541455 0.881178 -0.349058 25 1 0 0.541455 -0.881178 -0.349058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.444512 0.000000 3 C 2.377226 1.356931 0.000000 4 C 3.653666 2.305713 1.472740 0.000000 5 C 4.909735 3.626917 2.573160 1.349357 0.000000 6 C 5.744255 4.657233 3.384636 2.611354 1.463121 7 C 7.113319 5.958361 4.739272 3.764480 2.435283 8 C 8.130752 7.092034 5.799588 5.011224 3.732377 9 C 8.017102 7.179061 5.828027 5.373871 4.271593 10 C 6.844684 6.155064 4.801058 4.647980 3.804639 11 C 5.599035 4.807679 3.450759 3.272483 2.556076 12 H 4.701034 4.098201 2.773819 3.054435 2.803577 13 H 7.036863 6.554349 5.237311 5.354212 4.688488 14 H 8.972661 8.199832 6.843988 6.449300 5.354978 15 H 9.152201 8.062426 6.799680 5.904286 4.578835 16 H 7.503209 6.228163 5.142122 3.932374 2.603189 17 H 5.680067 4.299837 3.457312 2.030727 1.087727 18 H 3.791215 2.346705 2.135562 1.083210 2.068783 19 O 2.650511 2.249743 1.212584 2.424378 3.126727 20 C 1.513426 2.388252 3.651211 4.674816 6.009858 21 H 2.143729 3.341075 4.492786 5.646736 6.958678 22 H 2.160421 2.652821 3.939118 4.774363 6.105000 23 H 2.160421 2.652821 3.939118 4.774363 6.105000 24 H 1.091554 2.070396 2.635854 3.982557 5.133534 25 H 1.091554 2.070396 2.635854 3.982557 5.133534 6 7 8 9 10 6 C 0.000000 7 C 1.407526 0.000000 8 C 2.437758 1.386380 0.000000 9 C 2.812585 2.402678 1.391331 0.000000 10 C 2.423644 2.766703 2.405382 1.392086 0.000000 11 C 1.405257 2.410179 2.790931 2.418118 1.388197 12 H 2.149676 3.389911 3.869773 3.395434 2.145971 13 H 3.400736 3.850403 3.387978 2.148231 1.083703 14 H 3.896280 3.386442 2.150851 1.083703 2.152192 15 H 3.415301 2.143556 1.083457 2.152009 3.390795 16 H 2.154367 1.084503 2.138889 3.382811 3.851201 17 H 2.115505 2.487383 3.873748 4.717897 4.536002 18 H 3.500243 4.462164 5.792904 6.309325 5.680975 19 O 3.429782 4.836835 5.663406 5.403574 4.196922 20 C 7.023341 8.342945 9.448606 9.436338 8.308054 21 H 7.874731 9.229959 10.271671 10.149767 8.950480 22 H 7.205905 8.472957 9.629071 9.705589 8.637720 23 H 7.205905 8.472957 9.629071 9.705589 8.637720 24 H 5.809584 7.191545 8.119341 7.897818 6.675716 25 H 5.809584 7.191545 8.119341 7.897818 6.675716 11 12 13 14 15 11 C 0.000000 12 H 1.078844 0.000000 13 H 2.138419 2.463565 0.000000 14 H 3.398520 4.288585 2.477582 0.000000 15 H 3.874372 4.953216 4.287807 2.482880 0.000000 16 H 3.393600 4.287648 4.934903 4.278748 2.459525 17 H 3.438559 3.844849 5.511101 5.774460 4.516009 18 H 4.321352 4.136842 6.423798 7.392224 6.593788 19 O 2.993751 2.051514 4.415909 6.333211 6.725160 20 C 7.025266 6.173713 8.539624 10.417729 10.436360 21 H 7.732204 6.804739 9.068956 11.090025 11.287345 22 H 7.327134 6.541698 8.935465 10.708519 10.583329 23 H 7.327134 6.541698 8.935465 10.708519 10.583329 24 H 5.510591 4.561392 6.775013 8.808160 9.159431 25 H 5.510591 4.561392 6.775013 8.808160 9.159431 16 17 18 19 20 16 H 0.000000 17 H 2.177266 0.000000 18 H 4.390373 2.241016 0.000000 19 O 5.465326 4.164296 3.284799 0.000000 20 C 8.606528 6.617906 4.486816 4.134097 0.000000 21 H 9.561866 7.628842 5.542014 4.756831 1.092348 22 H 8.656044 6.613706 4.445811 4.563102 1.091451 23 H 8.656044 6.613706 4.445811 4.563102 1.091451 24 H 7.664842 5.975796 4.268118 2.599930 2.173247 25 H 7.664842 5.975796 4.268118 2.599930 2.173247 21 22 23 24 25 21 H 0.000000 22 H 1.770047 0.000000 23 H 1.770047 1.770974 0.000000 24 H 2.511377 3.079338 2.522149 0.000000 25 H 2.511377 2.522149 3.079338 1.762356 0.000000 Stoichiometry C11H12O2 Framework group CS[SG(C11H8O2),X(H4)] Deg. of freedom 45 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.653306 1.425839 0.000000 2 8 0 -2.274355 1.856082 0.000000 3 6 0 -1.341909 0.870280 0.000000 4 6 0 0.000000 1.477110 0.000000 5 6 0 1.230694 0.923797 0.000000 6 6 0 1.782456 -0.431298 0.000000 7 6 0 3.186732 -0.526899 0.000000 8 6 0 3.829267 -1.755393 0.000000 9 6 0 3.079099 -2.927165 0.000000 10 6 0 1.688983 -2.853139 0.000000 11 6 0 1.041372 -1.625258 0.000000 12 1 0 -0.036397 -1.577108 0.000000 13 1 0 1.100086 -3.762871 0.000000 14 1 0 3.574348 -3.891084 0.000000 15 1 0 4.911836 -1.799238 0.000000 16 1 0 3.777060 0.382859 0.000000 17 1 0 2.021482 1.670660 0.000000 18 1 0 -0.035628 2.559734 0.000000 19 8 0 -1.644956 -0.303825 0.000000 20 6 0 -4.521193 2.665690 0.000000 21 1 0 -5.574619 2.376696 0.000000 22 1 0 -4.333171 3.275465 0.885487 23 1 0 -4.333171 3.275465 -0.885487 24 1 0 -3.825251 0.804993 -0.881178 25 1 0 -3.825251 0.804993 0.881178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8140518 0.3138732 0.2833736 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.4563240000D+04 0.1966650249D-02 0.6820240000D+03 0.1523060193D-01 0.1549730000D+03 0.7612690966D-01 0.4445530000D+02 0.2608010331D+00 0.1302900000D+02 0.6164620782D+00 0.1827730000D+01 0.2210060280D+00 SP 3 1.00 0.000000000000 0.2096420000D+02 0.1146600807D+00 0.4024869267D-01 0.4803310000D+01 0.9199996477D+00 0.2375939567D+00 0.1459330000D+01 -0.3030682134D-02 0.8158538515D+00 SP 1 1.00 0.000000000000 0.4834560000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.1455850000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4380000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.1252000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3130000000D+00 0.1000000000D+01 **** 10 0 S 6 1.00 0.000000000000 0.4563240000D+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 **** 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 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 19 0 S 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 **** 20 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 **** 21 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 **** 22 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 **** 23 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 **** 24 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 **** 25 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 325 symmetry adapted cartesian basis functions of A' symmetry. There are 124 symmetry adapted cartesian basis functions of A" symmetry. There are 299 symmetry adapted basis functions of A' symmetry. There are 124 symmetry adapted basis functions of A" symmetry. 423 basis functions, 642 primitive gaussians, 449 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 716.5719875009 Hartrees. NAtoms= 25 NActive= 25 NUniq= 23 SFac= 1.18D+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= 423 RedAO= T EigKep= 1.54D-06 NBF= 299 124 NBsUse= 422 1.00D-06 EigRej= 8.28D-07 NBFU= 298 124 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -577.017758465 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.16654 -19.11016 -10.30225 -10.22859 -10.20384 Alpha occ. eigenvalues -- -10.19343 -10.18717 -10.18407 -10.18292 -10.18028 Alpha occ. eigenvalues -- -10.17734 -10.17271 -10.17036 -1.10643 -1.01968 Alpha occ. eigenvalues -- -0.87074 -0.81348 -0.78305 -0.75572 -0.74733 Alpha occ. eigenvalues -- -0.67789 -0.63136 -0.61405 -0.59349 -0.55639 Alpha occ. eigenvalues -- -0.53410 -0.50319 -0.49701 -0.48078 -0.47106 Alpha occ. eigenvalues -- -0.45431 -0.43347 -0.43016 -0.42179 -0.41747 Alpha occ. eigenvalues -- -0.40013 -0.38947 -0.38637 -0.36910 -0.36103 Alpha occ. eigenvalues -- -0.35945 -0.34640 -0.31437 -0.30850 -0.27920 Alpha occ. eigenvalues -- -0.26311 -0.24397 Alpha virt. eigenvalues -- -0.07598 -0.01902 -0.00021 0.00088 0.00769 Alpha virt. eigenvalues -- 0.01391 0.02682 0.03138 0.03954 0.04142 Alpha virt. eigenvalues -- 0.04622 0.05520 0.05574 0.06506 0.07128 Alpha virt. eigenvalues -- 0.07217 0.07584 0.08097 0.08249 0.09385 Alpha virt. eigenvalues -- 0.10046 0.10052 0.10226 0.11663 0.12357 Alpha virt. eigenvalues -- 0.12374 0.13294 0.13842 0.14096 0.14202 Alpha virt. eigenvalues -- 0.14853 0.15704 0.15885 0.16365 0.16697 Alpha virt. eigenvalues -- 0.17146 0.17773 0.17887 0.18669 0.19318 Alpha virt. eigenvalues -- 0.19634 0.20007 0.20549 0.20604 0.20903 Alpha virt. eigenvalues -- 0.21301 0.21452 0.22100 0.22763 0.23027 Alpha virt. eigenvalues -- 0.23329 0.23769 0.24106 0.25200 0.25649 Alpha virt. eigenvalues -- 0.25974 0.26793 0.27579 0.27958 0.28391 Alpha virt. eigenvalues -- 0.28700 0.29464 0.30223 0.30684 0.31272 Alpha virt. eigenvalues -- 0.31381 0.32371 0.33048 0.33431 0.34843 Alpha virt. eigenvalues -- 0.35711 0.36504 0.37291 0.38552 0.39600 Alpha virt. eigenvalues -- 0.40161 0.40879 0.43687 0.45642 0.46510 Alpha virt. eigenvalues -- 0.47397 0.48315 0.48661 0.49435 0.51133 Alpha virt. eigenvalues -- 0.51191 0.51446 0.51924 0.52543 0.53152 Alpha virt. eigenvalues -- 0.53173 0.54466 0.54521 0.55125 0.55226 Alpha virt. 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4PX 0.00314 416 4PY 0.00906 417 4PZ 0.01164 418 25 H 1S 0.28259 419 2S 0.49413 420 3S 0.07097 421 4PX 0.00314 422 4PY 0.00906 423 4PZ 0.01164 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215995 0.109271 -0.039681 -0.154593 -0.030017 -0.015439 2 O 0.109271 8.366047 0.139774 -0.035097 -0.000729 0.013952 3 C -0.039681 0.139774 6.063094 -0.109717 0.102375 -0.956995 4 C -0.154593 -0.035097 -0.109717 5.895847 0.430140 0.017960 5 C -0.030017 -0.000729 0.102375 0.430140 7.842612 -1.947968 6 C -0.015439 0.013952 -0.956995 0.017960 -1.947968 8.410414 7 C -0.002924 -0.004366 -0.108350 -0.563091 0.209269 -0.704262 8 C -0.000761 -0.000410 0.010417 0.087061 -0.110142 0.045991 9 C 0.000131 -0.000264 -0.022356 -0.060656 -0.273158 -0.555282 10 C 0.001148 -0.000452 0.085898 0.273679 0.957592 0.093759 11 C -0.011153 -0.001879 0.053576 0.017744 -1.242630 0.491903 12 H -0.000851 0.000715 -0.008970 -0.006799 -0.011743 -0.004651 13 H 0.000002 -0.000001 0.000653 0.000974 0.000845 0.034687 14 H 0.000001 0.000000 0.000106 -0.000038 0.002492 0.002870 15 H 0.000000 0.000000 -0.000181 -0.000452 -0.001558 0.019945 16 H 0.000010 0.000009 0.000340 -0.000637 0.019543 -0.112087 17 H -0.000123 -0.000965 0.020735 -0.026163 0.457235 -0.178301 18 H 0.005730 0.010884 -0.051536 0.401921 -0.053785 0.020456 19 O -0.062476 -0.072395 0.318572 0.095181 0.044193 -0.050194 20 C 0.048234 -0.045893 0.112663 -0.039729 0.000630 -0.008613 21 H -0.058895 0.011458 0.004760 0.001258 0.000167 0.000191 22 H -0.026690 -0.001006 -0.008785 0.002137 -0.000078 0.000147 23 H -0.026690 -0.001006 -0.008785 0.002137 -0.000078 0.000147 24 H 0.436654 -0.034967 -0.029094 0.018994 -0.000906 0.002701 25 H 0.436654 -0.034967 -0.029094 0.018994 -0.000906 0.002701 7 8 9 10 11 12 1 C -0.002924 -0.000761 0.000131 0.001148 -0.011153 -0.000851 2 O -0.004366 -0.000410 -0.000264 -0.000452 -0.001879 0.000715 3 C -0.108350 0.010417 -0.022356 0.085898 0.053576 -0.008970 4 C -0.563091 0.087061 -0.060656 0.273679 0.017744 -0.006799 5 C 0.209269 -0.110142 -0.273158 0.957592 -1.242630 -0.011743 6 C -0.704262 0.045991 -0.555282 0.093759 0.491903 -0.004651 7 C 7.539464 0.044883 0.518592 -1.583699 0.347554 0.039381 8 C 0.044883 5.512525 0.278883 0.436082 -0.417576 -0.010747 9 C 0.518592 0.278883 5.506041 -0.724741 1.103966 0.022506 10 C -1.583699 0.436082 -0.724741 9.935815 -3.544193 -0.148813 11 C 0.347554 -0.417576 1.103966 -3.544193 9.478068 0.453370 12 H 0.039381 -0.010747 0.022506 -0.148813 0.453370 0.508452 13 H -0.011213 0.029081 -0.086728 0.482785 -0.113409 -0.004415 14 H 0.019452 -0.071560 0.424853 -0.048219 0.005649 -0.000328 15 H -0.022313 0.393392 -0.062781 0.015303 -0.003661 0.000102 16 H 0.434391 -0.027851 0.021233 -0.001601 -0.008027 -0.000420 17 H 0.060083 0.019618 0.000885 -0.007981 -0.034577 -0.000132 18 H 0.005049 -0.000318 -0.000003 0.002409 -0.002465 -0.000254 19 O -0.022261 -0.000207 -0.009338 0.114095 -0.126962 0.007927 20 C -0.001178 -0.000040 0.000044 0.001675 0.008827 -0.000294 21 H 0.000009 0.000000 0.000000 -0.000025 -0.000144 0.000000 22 H -0.000019 0.000000 0.000001 0.000004 0.000052 0.000000 23 H -0.000019 0.000000 0.000001 0.000004 0.000052 0.000000 24 H -0.000216 -0.000023 0.000077 -0.000288 0.000213 -0.000089 25 H -0.000216 -0.000023 0.000077 -0.000288 0.000213 -0.000089 13 14 15 16 17 18 1 C 0.000002 0.000001 0.000000 0.000010 -0.000123 0.005730 2 O -0.000001 0.000000 0.000000 0.000009 -0.000965 0.010884 3 C 0.000653 0.000106 -0.000181 0.000340 0.020735 -0.051536 4 C 0.000974 -0.000038 -0.000452 -0.000637 -0.026163 0.401921 5 C 0.000845 0.002492 -0.001558 0.019543 0.457235 -0.053785 6 C 0.034687 0.002870 0.019945 -0.112087 -0.178301 0.020456 7 C -0.011213 0.019452 -0.022313 0.434391 0.060083 0.005049 8 C 0.029081 -0.071560 0.393392 -0.027851 0.019618 -0.000318 9 C -0.086728 0.424853 -0.062781 0.021233 0.000885 -0.000003 10 C 0.482785 -0.048219 0.015303 -0.001601 -0.007981 0.002409 11 C -0.113409 0.005649 -0.003661 -0.008027 -0.034577 -0.002465 12 H -0.004415 -0.000328 0.000102 -0.000420 -0.000132 -0.000254 13 H 0.584361 -0.005605 -0.000427 0.000099 0.000031 -0.000001 14 H -0.005605 0.588911 -0.005600 -0.000411 -0.000004 0.000000 15 H -0.000427 -0.005600 0.589811 -0.006503 -0.000088 -0.000001 16 H 0.000099 -0.000411 -0.006503 0.587569 0.008394 -0.000117 17 H 0.000031 -0.000004 -0.000088 0.008394 0.608797 -0.015371 18 H -0.000001 0.000000 -0.000001 -0.000117 -0.015371 0.576148 19 O -0.000091 0.000008 -0.000002 0.000046 -0.000244 0.004508 20 C -0.000001 0.000000 0.000000 -0.000002 -0.000001 -0.003121 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000006 24 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000019 25 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000019 19 20 21 22 23 24 1 C -0.062476 0.048234 -0.058895 -0.026690 -0.026690 0.436654 2 O -0.072395 -0.045893 0.011458 -0.001006 -0.001006 -0.034967 3 C 0.318572 0.112663 0.004760 -0.008785 -0.008785 -0.029094 4 C 0.095181 -0.039729 0.001258 0.002137 0.002137 0.018994 5 C 0.044193 0.000630 0.000167 -0.000078 -0.000078 -0.000906 6 C -0.050194 -0.008613 0.000191 0.000147 0.000147 0.002701 7 C -0.022261 -0.001178 0.000009 -0.000019 -0.000019 -0.000216 8 C -0.000207 -0.000040 0.000000 0.000000 0.000000 -0.000023 9 C -0.009338 0.000044 0.000000 0.000001 0.000001 0.000077 10 C 0.114095 0.001675 -0.000025 0.000004 0.000004 -0.000288 11 C -0.126962 0.008827 -0.000144 0.000052 0.000052 0.000213 12 H 0.007927 -0.000294 0.000000 0.000000 0.000000 -0.000089 13 H -0.000091 -0.000001 0.000000 0.000000 0.000000 0.000000 14 H 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 15 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000046 -0.000002 0.000000 0.000000 0.000000 0.000000 17 H -0.000244 -0.000001 0.000000 0.000000 0.000000 -0.000001 18 H 0.004508 -0.003121 -0.000003 0.000006 0.000006 0.000019 19 O 8.241866 0.008070 0.000426 -0.000338 -0.000338 -0.004469 20 C 0.008070 5.249126 0.418899 0.412665 0.412665 -0.038307 21 H 0.000426 0.418899 0.555760 -0.027235 -0.027235 -0.003234 22 H -0.000338 0.412665 -0.027235 0.557992 -0.032187 0.006931 23 H -0.000338 0.412665 -0.027235 -0.032187 0.557992 -0.007593 24 H -0.004469 -0.038307 -0.003234 0.006931 -0.007593 0.568343 25 H -0.004469 -0.038307 -0.003234 -0.007593 0.006931 -0.043215 25 1 C 0.436654 2 O -0.034967 3 C -0.029094 4 C 0.018994 5 C -0.000906 6 C 0.002701 7 C -0.000216 8 C -0.000023 9 C 0.000077 10 C -0.000288 11 C 0.000213 12 H -0.000089 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H -0.000001 18 H 0.000019 19 O -0.004469 20 C -0.038307 21 H -0.003234 22 H -0.007593 23 H 0.006931 24 H -0.043215 25 H 0.568343 Mulliken charges: 1 1 C 0.176464 2 O -0.417713 3 C 0.460579 4 C -0.267055 5 C -0.393395 6 C 1.375969 7 C -0.193998 8 C -0.218273 9 C -0.081981 10 C -0.339946 11 C -0.454510 12 H 0.166142 13 H 0.088371 14 H 0.087422 15 H 0.085015 16 H 0.086024 17 H 0.088173 18 H 0.099819 19 O -0.481108 20 C -0.498010 21 H 0.127078 22 H 0.123997 23 H 0.123997 24 H 0.128470 25 H 0.128470 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.433404 2 O -0.417713 3 C 0.460579 4 C -0.167235 5 C -0.305222 6 C 1.375969 7 C -0.107974 8 C -0.133258 9 C 0.005441 10 C -0.251576 11 C -0.288368 19 O -0.481108 20 C -0.122938 Electronic spatial extent (au): = 3758.7544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3833 Y= 0.9297 Z= 0.0000 Tot= 1.0056 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.6262 YY= -71.5837 ZZ= -80.8319 XY= -4.5299 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.0544 YY= 0.0969 ZZ= -9.1513 XY= -4.5299 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.9705 YYY= -12.6546 ZZZ= 0.0000 XYY= 5.3854 XXY= 13.4937 XXZ= 0.0000 XZZ= -20.2885 YZZ= 9.2887 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3075.2485 YYYY= -1531.6411 ZZZZ= -104.6624 XXXY= 742.6483 XXXZ= 0.0000 YYYX= 819.8940 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -781.4960 XXZZ= -619.4064 YYZZ= -308.0648 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 301.9927 N-N= 7.165719875009D+02 E-N=-2.777851788969D+03 KE= 5.746448981717D+02 Symmetry A' KE= 5.536372500328D+02 Symmetry A" KE= 2.100764813891D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.166544 29.126688 2 O -19.110165 29.126322 3 O -10.302254 15.957646 4 O -10.228591 15.958942 5 O -10.203840 15.952509 6 O -10.193432 15.952774 7 O -10.187171 15.951659 8 O -10.184073 15.951704 9 O -10.182919 15.951919 10 O -10.180285 15.953022 11 O -10.177338 15.952252 12 O -10.172710 15.951656 13 O -10.170355 15.954553 14 O -1.106429 2.504054 15 O -1.019685 2.838054 16 O -0.870735 1.494336 17 O -0.813478 1.579270 18 O -0.783051 1.551968 19 O -0.755725 1.608615 20 O -0.747333 1.629599 21 O -0.677889 1.622848 22 O -0.631359 1.555362 23 O -0.614052 1.464472 24 O -0.593491 1.581346 25 O -0.556393 1.645432 26 O -0.534103 1.194770 27 O -0.503192 1.622156 28 O -0.497014 1.231806 29 O -0.480781 1.466928 30 O -0.471058 1.875121 31 O -0.454307 1.304404 32 O -0.433473 1.403719 33 O -0.430161 1.348822 34 O -0.421792 1.478133 35 O -0.417465 1.532908 36 O -0.400130 1.301910 37 O -0.389468 1.486315 38 O -0.386365 0.958527 39 O -0.369103 1.277896 40 O -0.361031 1.543526 41 O -0.359454 1.862343 42 O -0.346400 1.503850 43 O -0.314369 1.143325 44 O -0.308504 2.172575 45 O -0.279201 2.425537 46 O -0.263107 1.121694 47 O -0.243968 1.249180 48 V -0.075982 1.505752 49 V -0.019017 1.227383 50 V -0.000215 0.314175 51 V 0.000881 1.476485 52 V 0.007692 0.334487 53 V 0.013914 0.298593 54 V 0.026819 0.280874 55 V 0.031379 0.286910 56 V 0.039537 0.260125 57 V 0.041420 0.299278 58 V 0.046221 0.320865 59 V 0.055202 0.332892 60 V 0.055741 0.268076 61 V 0.065060 0.322881 62 V 0.071276 0.896816 63 V 0.072171 0.424383 64 V 0.075838 0.299078 65 V 0.080965 0.532935 66 V 0.082494 0.460742 67 V 0.093853 0.340190 68 V 0.100462 0.397913 69 V 0.100518 0.447554 70 V 0.102261 0.394907 71 V 0.116625 0.691926 72 V 0.123571 0.698843 73 V 0.123744 0.445317 74 V 0.132939 0.573116 75 V 0.138417 0.559236 76 V 0.140964 0.678458 77 V 0.142017 0.486530 78 V 0.148531 0.538653 79 V 0.157043 0.521133 80 V 0.158848 0.559437 81 V 0.163648 0.400476 82 V 0.166969 0.541825 83 V 0.171461 0.691665 84 V 0.177731 0.590458 85 V 0.178871 0.704239 86 V 0.186690 1.044663 87 V 0.193180 0.802258 88 V 0.196342 0.858845 89 V 0.200066 0.978772 90 V 0.205486 0.679472 91 V 0.206043 0.698829 92 V 0.209031 0.718335 93 V 0.213007 0.649228 94 V 0.214518 0.866307 95 V 0.220996 0.691258 96 V 0.227632 0.780051 97 V 0.230268 0.763860 98 V 0.233293 1.123810 99 V 0.237693 0.933586 100 V 0.241062 0.922653 101 V 0.252004 0.677014 102 V 0.256490 0.920593 103 V 0.259744 0.718778 104 V 0.267932 0.750801 105 V 0.275791 1.649621 106 V 0.279583 0.938043 107 V 0.283906 1.027927 108 V 0.287004 0.692913 109 V 0.294637 0.991098 110 V 0.302228 0.897497 111 V 0.306841 0.924085 112 V 0.312723 0.768280 113 V 0.313809 1.035485 114 V 0.323715 0.863230 115 V 0.330475 1.059439 116 V 0.334312 1.130834 117 V 0.348434 1.035140 118 V 0.357108 1.286040 119 V 0.365039 1.186138 120 V 0.372908 1.145424 121 V 0.385524 1.046856 122 V 0.396002 0.857506 123 V 0.401611 1.411096 124 V 0.408788 1.559213 125 V 0.436868 1.813723 126 V 0.456419 1.591148 127 V 0.465097 1.023591 128 V 0.473972 1.590583 129 V 0.483154 1.142800 130 V 0.486614 1.003773 131 V 0.494353 1.382445 132 V 0.511331 1.178524 133 V 0.511912 1.359845 134 V 0.514457 1.371367 135 V 0.519238 1.587842 136 V 0.525431 1.496865 137 V 0.531524 1.749347 138 V 0.531729 1.346847 139 V 0.544662 1.319301 140 V 0.545209 1.513177 141 V 0.551255 1.325691 142 V 0.552264 1.530021 143 V 0.559574 1.504707 144 V 0.572503 1.430185 145 V 0.574002 1.740457 146 V 0.576314 1.661180 147 V 0.596702 1.665373 148 V 0.600519 1.883629 149 V 0.607559 1.539033 150 V 0.614639 1.465107 151 V 0.623339 1.460313 152 V 0.623830 1.497093 153 V 0.631059 1.444746 154 V 0.639871 1.806065 155 V 0.640149 1.492997 156 V 0.649672 1.733592 157 V 0.663600 1.483000 158 V 0.666254 1.783079 159 V 0.675071 1.813458 160 V 0.680149 1.679327 161 V 0.689532 1.929957 162 V 0.692144 1.511103 163 V 0.699277 2.100889 164 V 0.711270 1.674630 165 V 0.716087 1.434819 166 V 0.722684 1.852247 167 V 0.731968 2.106431 168 V 0.750503 1.439279 169 V 0.751023 1.822364 170 V 0.768556 1.421736 171 V 0.783327 1.818907 172 V 0.789704 1.882987 173 V 0.792163 1.513350 174 V 0.797024 1.939252 175 V 0.802510 2.132239 176 V 0.813693 1.847525 177 V 0.819385 1.787425 178 V 0.832112 1.965136 179 V 0.832860 1.535262 180 V 0.835801 2.225807 181 V 0.850036 1.784409 182 V 0.866053 1.600336 183 V 0.866642 1.870849 184 V 0.876609 1.768864 185 V 0.882237 1.800955 186 V 0.901383 1.557312 187 V 0.903650 1.945311 188 V 0.915888 1.875658 189 V 0.927606 1.614278 190 V 0.930419 1.603339 191 V 0.945928 1.805773 192 V 0.963122 1.623362 193 V 0.994786 1.876909 194 V 1.005048 1.883715 195 V 1.022351 1.853894 196 V 1.039339 1.940787 197 V 1.053743 1.777278 198 V 1.072798 1.857799 199 V 1.082799 1.663567 200 V 1.105539 1.844116 201 V 1.114183 2.027874 202 V 1.114593 1.814712 203 V 1.133165 2.356422 204 V 1.145283 1.978702 205 V 1.153243 2.114723 206 V 1.154884 2.018488 207 V 1.173477 2.085110 208 V 1.174954 2.243196 209 V 1.190738 1.901973 210 V 1.202770 2.201377 211 V 1.209475 2.124169 212 V 1.219605 2.266301 213 V 1.224196 1.963032 214 V 1.238410 2.251428 215 V 1.238508 1.919813 216 V 1.251937 2.315310 217 V 1.262393 2.015407 218 V 1.277637 2.374638 219 V 1.298273 2.522038 220 V 1.324268 2.519609 221 V 1.324662 2.096731 222 V 1.337880 2.510333 223 V 1.342529 2.347973 224 V 1.364471 2.500447 225 V 1.375481 2.403804 226 V 1.398472 2.514260 227 V 1.408913 2.664905 228 V 1.441712 2.724854 229 V 1.442258 2.193589 230 V 1.450973 2.095843 231 V 1.474767 2.651754 232 V 1.484930 2.573071 233 V 1.505892 2.707165 234 V 1.535005 2.817801 235 V 1.545206 2.873153 236 V 1.556238 2.380500 237 V 1.567999 2.860519 238 V 1.591230 2.851628 239 V 1.592427 2.272883 240 V 1.600696 2.737113 241 V 1.607127 2.335027 242 V 1.629202 2.837241 243 V 1.645140 2.956809 244 V 1.674427 2.390092 245 V 1.693471 3.111452 246 V 1.706253 3.451609 247 V 1.715206 2.417028 248 V 1.727763 2.494949 249 V 1.758233 3.050980 250 V 1.758912 2.572612 251 V 1.776600 2.906199 252 V 1.787106 2.625874 253 V 1.817620 3.208191 254 V 1.841374 3.105628 255 V 1.856114 2.835611 256 V 1.887914 2.717924 257 V 1.901447 3.047686 258 V 1.921830 3.067195 259 V 1.938469 2.866794 260 V 1.984370 3.332330 261 V 2.001987 2.693838 262 V 2.020935 3.275291 263 V 2.046835 2.936371 264 V 2.096306 3.095835 265 V 2.132845 3.308444 266 V 2.135058 3.751005 267 V 2.182007 3.732615 268 V 2.187004 3.051153 269 V 2.202497 3.499534 270 V 2.213677 4.019163 271 V 2.227441 3.643952 272 V 2.238886 3.979368 273 V 2.257336 4.019497 274 V 2.299241 3.919988 275 V 2.310665 4.221401 276 V 2.338212 3.857844 277 V 2.354661 4.296821 278 V 2.369485 4.124266 279 V 2.385392 3.273725 280 V 2.395268 4.191007 281 V 2.464125 3.507344 282 V 2.486635 3.932994 283 V 2.489942 3.272745 284 V 2.565776 4.111256 285 V 2.582933 3.951326 286 V 2.614835 4.114357 287 V 2.636899 6.213496 288 V 2.645961 3.881829 289 V 2.662315 4.162448 290 V 2.668231 3.719102 291 V 2.688355 4.092437 292 V 2.699391 4.263805 293 V 2.709776 3.965027 294 V 2.722198 5.648210 295 V 2.730952 4.246212 296 V 2.733934 4.277751 297 V 2.752462 4.647053 298 V 2.755519 4.120424 299 V 2.766756 4.141381 300 V 2.799328 4.204905 301 V 2.810113 4.480008 302 V 2.825116 6.190196 303 V 2.837053 6.275380 304 V 2.843171 6.249277 305 V 2.862811 6.129198 306 V 2.870772 4.304807 307 V 2.902489 4.942234 308 V 2.917687 6.159776 309 V 2.926896 4.849400 310 V 2.956596 6.295193 311 V 2.970147 4.965342 312 V 2.983233 5.175382 313 V 3.059818 5.517337 314 V 3.069388 4.826029 315 V 3.100628 5.570817 316 V 3.127136 5.710779 317 V 3.127304 5.613471 318 V 3.136436 5.153825 319 V 3.162274 5.176425 320 V 3.191953 5.410651 321 V 3.199006 5.716195 322 V 3.204370 4.990605 323 V 3.228081 5.636031 324 V 3.239070 5.962952 325 V 3.264444 5.482491 326 V 3.282301 5.000890 327 V 3.289328 5.853402 328 V 3.294929 4.922359 329 V 3.307391 5.100360 330 V 3.313457 5.548883 331 V 3.328685 5.818016 332 V 3.338685 5.019705 333 V 3.349730 5.610136 334 V 3.357875 5.229307 335 V 3.369320 5.865029 336 V 3.391364 5.427073 337 V 3.395038 5.553244 338 V 3.410780 5.093897 339 V 3.427558 6.444360 340 V 3.430199 5.144060 341 V 3.445901 5.821420 342 V 3.473726 6.112777 343 V 3.486194 6.079877 344 V 3.496784 6.296833 345 V 3.507192 5.223748 346 V 3.533201 6.056355 347 V 3.543959 5.845630 348 V 3.557071 5.839743 349 V 3.570423 5.315491 350 V 3.582100 6.099788 351 V 3.589116 5.310520 352 V 3.592362 6.059084 353 V 3.601388 5.357689 354 V 3.605270 5.346670 355 V 3.623931 6.341430 356 V 3.630856 6.100031 357 V 3.641137 5.334041 358 V 3.665061 6.211815 359 V 3.691674 5.350398 360 V 3.691892 6.171288 361 V 3.733804 5.504493 362 V 3.741388 6.271964 363 V 3.752041 6.288830 364 V 3.763435 6.216608 365 V 3.763693 5.528867 366 V 3.770850 6.297602 367 V 3.812816 6.466850 368 V 3.828730 6.325814 369 V 3.859992 5.930055 370 V 3.880528 6.206103 371 V 3.891214 5.936002 372 V 3.935364 6.426987 373 V 3.949484 6.109393 374 V 3.962710 6.140046 375 V 3.973891 6.015857 376 V 4.016801 6.157762 377 V 4.071485 6.280434 378 V 4.102774 6.351753 379 V 4.120191 6.212624 380 V 4.144425 6.163727 381 V 4.202873 6.208527 382 V 4.227234 6.339102 383 V 4.227310 6.355656 384 V 4.250229 6.488232 385 V 4.442247 7.322876 386 V 4.503985 7.188527 387 V 4.540743 6.828531 388 V 4.579587 6.974037 389 V 4.662181 7.078740 390 V 4.771775 7.616097 391 V 4.822059 7.673332 392 V 5.010557 11.791066 393 V 5.052376 8.377945 394 V 5.073104 11.820062 395 V 5.294852 8.377598 396 V 5.364501 11.912816 397 V 5.446637 11.799517 398 V 5.823155 12.125339 399 V 6.129083 12.326614 400 V 6.777686 10.189081 401 V 6.946957 10.383588 402 V 6.950261 10.367103 403 V 7.004804 10.427545 404 V 7.067616 10.508212 405 V 7.123713 10.530157 406 V 7.247637 10.683459 407 V 7.271893 10.715668 408 V 7.474820 10.910061 409 V 7.514087 11.011713 410 V 23.685139 60.287635 411 V 23.866932 60.311721 412 V 23.927908 60.320629 413 V 23.994829 60.369974 414 V 24.018590 60.397060 415 V 24.046825 60.382634 416 V 24.083974 60.413708 417 V 24.116706 60.457601 418 V 24.150700 60.414292 419 V 24.181237 60.492260 420 V 24.266796 60.501302 421 V 50.016489 123.688777 422 V 50.042373 123.676994 Total kinetic energy from orbitals= 5.746448981717D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/124584/Gau-11076.EIn" output file "/scratch/webmo-13362/124584/Gau-11076.EOu" message file "/scratch/webmo-13362/124584/Gau-11076.EMs" fchk file "/scratch/webmo-13362/124584/Gau-11076.EFC" mat. el file "/scratch/webmo-13362/124584/Gau-11076.EUF" Writing Wrt12E file "/scratch/webmo-13362/124584/Gau-11076.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 89676 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: cis-Ethyl cinnamate Interatomic linear dependence detected; s-type subshell on C 4 discarded NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.22849 2 C 1 s Val( 2s) 1.02706 -0.18368 3 C 1 s Ryd( 3s) 0.00365 1.16524 4 C 1 s Ryd( 4s) 0.00011 10.35477 5 C 1 s Ryd( 5s) 0.00002 11.40981 6 C 1 px Val( 2p) 0.71682 -0.05542 7 C 1 px Ryd( 3p) 0.00173 0.88751 8 C 1 px Ryd( 4p) 0.00044 1.94924 9 C 1 px Ryd( 5p) 0.00013 2.54182 10 C 1 py Val( 2p) 1.08045 -0.09063 11 C 1 py Ryd( 3p) 0.00226 0.90103 12 C 1 py Ryd( 4p) 0.00014 1.38645 13 C 1 py Ryd( 5p) 0.00007 2.51448 14 C 1 pz Val( 2p) 1.19026 -0.10208 15 C 1 pz Ryd( 3p) 0.00135 0.84920 16 C 1 pz Ryd( 4p) 0.00010 0.84537 17 C 1 pz Ryd( 5p) 0.00008 2.43106 18 C 1 dxy Ryd( 3d) 0.00100 2.09262 19 C 1 dxy Ryd( 4d) 0.00018 3.17784 20 C 1 dxz Ryd( 3d) 0.00069 1.92073 21 C 1 dxz Ryd( 4d) 0.00004 2.67198 22 C 1 dyz Ryd( 3d) 0.00142 1.92410 23 C 1 dyz Ryd( 4d) 0.00010 3.16754 24 C 1 dx2y2 Ryd( 3d) 0.00113 2.07052 25 C 1 dx2y2 Ryd( 4d) 0.00015 3.14328 26 C 1 dz2 Ryd( 3d) 0.00143 2.10019 27 C 1 dz2 Ryd( 4d) 0.00008 3.08636 28 O 2 s Cor( 1s) 2.00000 -19.16648 29 O 2 s Val( 2s) 1.63194 -0.73186 30 O 2 s Ryd( 3s) 0.00182 2.38162 31 O 2 s Ryd( 4s) 0.00023 1.47991 32 O 2 s Ryd( 5s) 0.00000 48.79307 33 O 2 px Val( 2p) 1.39949 -0.30123 34 O 2 px Ryd( 3p) 0.00290 1.49352 35 O 2 px Ryd( 4p) 0.00040 1.62039 36 O 2 px Ryd( 5p) 0.00004 4.44350 37 O 2 py Val( 2p) 1.72443 -0.33502 38 O 2 py Ryd( 3p) 0.00362 0.71767 39 O 2 py Ryd( 4p) 0.00037 1.22870 40 O 2 py Ryd( 5p) 0.00004 5.06572 41 O 2 pz Val( 2p) 1.79142 -0.32586 42 O 2 pz Ryd( 3p) 0.00320 0.51461 43 O 2 pz Ryd( 4p) 0.00012 1.06796 44 O 2 pz Ryd( 5p) 0.00002 4.80012 45 O 2 dxy Ryd( 3d) 0.00378 2.36774 46 O 2 dxy Ryd( 4d) 0.00005 7.16598 47 O 2 dxz Ryd( 3d) 0.00012 1.81886 48 O 2 dxz Ryd( 4d) 0.00004 6.95595 49 O 2 dyz Ryd( 3d) 0.00239 1.76410 50 O 2 dyz Ryd( 4d) 0.00001 6.90525 51 O 2 dx2y2 Ryd( 3d) 0.00227 2.17398 52 O 2 dx2y2 Ryd( 4d) 0.00006 7.17563 53 O 2 dz2 Ryd( 3d) 0.00193 1.93193 54 O 2 dz2 Ryd( 4d) 0.00001 6.97817 55 C 3 s Cor( 1s) 1.99999 -10.30214 56 C 3 s Val( 2s) 0.76997 -0.07649 57 C 3 s Ryd( 3s) 0.00310 1.04470 58 C 3 s Ryd( 4s) 0.00028 8.09779 59 C 3 s Ryd( 5s) 0.00001 4.83054 60 C 3 px Val( 2p) 0.89209 -0.03694 61 C 3 px Ryd( 3p) 0.00529 1.18577 62 C 3 px Ryd( 5p) 0.00041 1.98957 63 C 3 px Ryd( 4p) 0.00041 2.91047 64 C 3 py Val( 2p) 0.74267 0.04184 65 C 3 py Ryd( 3p) 0.01798 1.19251 66 C 3 py Ryd( 4p) 0.00024 1.07126 67 C 3 py Ryd( 5p) 0.00016 2.82074 68 C 3 pz Val( 2p) 0.77314 -0.12667 69 C 3 pz Ryd( 3p) 0.00069 0.84256 70 C 3 pz Ryd( 4p) 0.00012 0.29672 71 C 3 pz Ryd( 5p) 0.00003 2.42536 72 C 3 dxy Ryd( 3d) 0.00308 2.93943 73 C 3 dxy Ryd( 4d) 0.00031 3.35847 74 C 3 dxz Ryd( 3d) 0.00097 2.41027 75 C 3 dxz Ryd( 4d) 0.00014 2.14123 76 C 3 dyz Ryd( 3d) 0.00216 2.51150 77 C 3 dyz Ryd( 4d) 0.00008 2.22355 78 C 3 dx2y2 Ryd( 3d) 0.00157 2.84557 79 C 3 dx2y2 Ryd( 4d) 0.00045 3.37218 80 C 3 dz2 Ryd( 3d) 0.00054 2.88375 81 C 3 dz2 Ryd( 4d) 0.00023 3.09287 82 C 4 s Cor( 1s) 1.99999 -10.18707 83 C 4 s Val( 2s) 0.97295 -0.12733 84 C 4 s Ryd( 3s) 0.00092 1.55211 85 C 4 s Ryd( 4s) 0.00000 19.47534 86 C 4 px Val( 2p) 1.07058 -0.02943 87 C 4 px Ryd( 3p) 0.00320 0.98806 88 C 4 px Ryd( 4p) 0.00033 3.98270 89 C 4 px Ryd( 5p) 0.00016 3.74758 90 C 4 py Val( 2p) 1.16482 -0.06571 91 C 4 py Ryd( 3p) 0.00575 1.01491 92 C 4 py Ryd( 4p) 0.00013 0.74305 93 C 4 py Ryd( 5p) 0.00004 3.55915 94 C 4 pz Val( 2p) 1.06608 -0.12694 95 C 4 pz Ryd( 3p) 0.00188 0.50930 96 C 4 pz Ryd( 4p) 0.00017 0.43835 97 C 4 pz Ryd( 5p) 0.00002 2.68999 98 C 4 dxy Ryd( 3d) 0.00105 2.58975 99 C 4 dxy Ryd( 4d) 0.00033 3.81424 100 C 4 dxz Ryd( 3d) 0.00019 1.24721 101 C 4 dxz Ryd( 4d) 0.00011 3.28696 102 C 4 dyz Ryd( 3d) 0.00035 1.22885 103 C 4 dyz Ryd( 4d) 0.00004 3.11660 104 C 4 dx2y2 Ryd( 3d) 0.00113 2.55909 105 C 4 dx2y2 Ryd( 4d) 0.00048 3.91174 106 C 4 dz2 Ryd( 3d) 0.00185 1.87052 107 C 4 dz2 Ryd( 4d) 0.00005 3.52661 108 C 5 s Cor( 1s) 1.99999 -10.20372 109 C 5 s Val( 2s) 0.94903 -0.10580 110 C 5 s Ryd( 3s) 0.00229 1.23262 111 C 5 s Ryd( 4s) 0.00003 17.16554 112 C 5 s Ryd( 5s) 0.00001 4.40727 113 C 5 px Val( 2p) 1.13263 -0.04537 114 C 5 px Ryd( 3p) 0.00614 1.03292 115 C 5 px Ryd( 5p) 0.00012 2.00110 116 C 5 px Ryd( 4p) 0.00015 3.57018 117 C 5 py Val( 2p) 1.08826 -0.03330 118 C 5 py Ryd( 3p) 0.00451 0.88050 119 C 5 py Ryd( 4p) 0.00021 2.87927 120 C 5 py Ryd( 5p) 0.00007 3.68880 121 C 5 pz Val( 2p) 0.91823 -0.12072 122 C 5 pz Ryd( 3p) 0.00064 0.53806 123 C 5 pz Ryd( 4p) 0.00013 0.43739 124 C 5 pz Ryd( 5p) 0.00004 2.69533 125 C 5 dxy Ryd( 3d) 0.00104 2.68068 126 C 5 dxy Ryd( 4d) 0.00057 3.89872 127 C 5 dxz Ryd( 3d) 0.00049 1.38430 128 C 5 dxz Ryd( 4d) 0.00008 3.04509 129 C 5 dyz Ryd( 3d) 0.00041 1.40230 130 C 5 dyz Ryd( 4d) 0.00002 3.05979 131 C 5 dx2y2 Ryd( 3d) 0.00068 2.41879 132 C 5 dx2y2 Ryd( 4d) 0.00043 3.75201 133 C 5 dz2 Ryd( 3d) 0.00115 2.01254 134 C 5 dz2 Ryd( 4d) 0.00004 3.47488 135 C 6 s Cor( 1s) 1.99999 -10.19332 136 C 6 s Val( 2s) 0.88832 -0.06016 137 C 6 s Ryd( 3s) 0.00045 2.43703 138 C 6 s Ryd( 4s) 0.00020 7.50968 139 C 6 s Ryd( 5s) 0.00001 4.79659 140 C 6 px Val( 2p) 1.09013 -0.03255 141 C 6 px Ryd( 3p) 0.00592 1.05723 142 C 6 px Ryd( 4p) 0.00026 1.97665 143 C 6 px Ryd( 5p) 0.00010 2.85754 144 C 6 py Val( 2p) 1.08695 -0.02818 145 C 6 py Ryd( 3p) 0.00495 1.14621 146 C 6 py Ryd( 4p) 0.00052 2.11455 147 C 6 py Ryd( 5p) 0.00011 3.14973 148 C 6 pz Val( 2p) 1.02521 -0.11000 149 C 6 pz Ryd( 3p) 0.00089 0.56508 150 C 6 pz Ryd( 4p) 0.00012 0.97418 151 C 6 pz Ryd( 5p) 0.00010 2.17825 152 C 6 dxy Ryd( 4d) 0.00065 2.71134 153 C 6 dxy Ryd( 3d) 0.00086 3.69001 154 C 6 dxz Ryd( 3d) 0.00033 1.21270 155 C 6 dxz Ryd( 4d) 0.00014 3.42572 156 C 6 dyz Ryd( 3d) 0.00031 1.22768 157 C 6 dyz Ryd( 4d) 0.00014 3.45705 158 C 6 dx2y2 Ryd( 3d) 0.00081 2.74977 159 C 6 dx2y2 Ryd( 4d) 0.00080 3.72308 160 C 6 dz2 Ryd( 3d) 0.00114 2.15515 161 C 6 dz2 Ryd( 4d) 0.00005 3.69879 162 C 7 s Cor( 1s) 1.99999 -10.18396 163 C 7 s Val( 2s) 0.94514 -0.09096 164 C 7 s Ryd( 3s) 0.00105 1.33328 165 C 7 s Ryd( 4s) 0.00004 18.61924 166 C 7 s Ryd( 5s) 0.00001 2.71453 167 C 7 px Val( 2p) 1.08141 -0.02562 168 C 7 px Ryd( 3p) 0.00378 0.86025 169 C 7 px Ryd( 4p) 0.00033 1.33522 170 C 7 px Ryd( 5p) 0.00013 3.60880 171 C 7 py Val( 2p) 1.14135 -0.04360 172 C 7 py Ryd( 3p) 0.00546 1.22090 173 C 7 py Ryd( 4p) 0.00015 0.63704 174 C 7 py Ryd( 5p) 0.00010 3.69875 175 C 7 pz Val( 2p) 0.97968 -0.11629 176 C 7 pz Ryd( 3p) 0.00106 0.54334 177 C 7 pz Ryd( 4p) 0.00040 0.32901 178 C 7 pz Ryd( 5p) 0.00002 2.71774 179 C 7 dxy Ryd( 3d) 0.00092 2.23290 180 C 7 dxy Ryd( 4d) 0.00058 3.92819 181 C 7 dxz Ryd( 3d) 0.00041 1.28557 182 C 7 dxz Ryd( 4d) 0.00006 3.19100 183 C 7 dyz Ryd( 3d) 0.00034 1.28277 184 C 7 dyz Ryd( 4d) 0.00006 3.12239 185 C 7 dx2y2 Ryd( 3d) 0.00106 2.12668 186 C 7 dx2y2 Ryd( 4d) 0.00041 3.81326 187 C 7 dz2 Ryd( 3d) 0.00143 1.83951 188 C 7 dz2 Ryd( 4d) 0.00003 3.51546 189 C 8 s Cor( 1s) 1.99999 -10.18024 190 C 8 s Val( 2s) 0.95143 -0.09171 191 C 8 s Ryd( 3s) 0.00096 1.43479 192 C 8 s Ryd( 4s) 0.00002 6.41398 193 C 8 s Ryd( 5s) 0.00000 19.07252 194 C 8 px Val( 2p) 1.17467 -0.05181 195 C 8 px Ryd( 3p) 0.00656 1.23172 196 C 8 px Ryd( 4p) 0.00020 0.37910 197 C 8 px Ryd( 5p) 0.00005 3.66174 198 C 8 py Val( 2p) 1.06549 -0.01978 199 C 8 py Ryd( 3p) 0.00350 0.79151 200 C 8 py Ryd( 4p) 0.00021 1.09565 201 C 8 py Ryd( 5p) 0.00013 3.34514 202 C 8 pz Val( 2p) 1.00351 -0.11395 203 C 8 pz Ryd( 3p) 0.00113 0.55522 204 C 8 pz Ryd( 4p) 0.00037 0.30386 205 C 8 pz Ryd( 5p) 0.00002 2.72480 206 C 8 dxy Ryd( 3d) 0.00103 2.17989 207 C 8 dxy Ryd( 4d) 0.00031 3.78738 208 C 8 dxz Ryd( 3d) 0.00038 1.35057 209 C 8 dxz Ryd( 4d) 0.00002 3.05492 210 C 8 dyz Ryd( 3d) 0.00023 1.31961 211 C 8 dyz Ryd( 4d) 0.00012 3.17005 212 C 8 dx2y2 Ryd( 3d) 0.00085 2.27603 213 C 8 dx2y2 Ryd( 4d) 0.00073 3.81229 214 C 8 dz2 Ryd( 3d) 0.00136 1.88170 215 C 8 dz2 Ryd( 4d) 0.00003 3.45230 216 C 9 s Cor( 1s) 1.99999 -10.18278 217 C 9 s Val( 2s) 0.95636 -0.09512 218 C 9 s Ryd( 3s) 0.00086 1.44882 219 C 9 s Ryd( 4s) 0.00002 5.57955 220 C 9 s Ryd( 5s) 0.00000 18.92851 221 C 9 px Val( 2p) 1.08637 -0.02518 222 C 9 px Ryd( 3p) 0.00409 0.85793 223 C 9 px Ryd( 4p) 0.00024 0.66288 224 C 9 px Ryd( 5p) 0.00011 3.47238 225 C 9 py Val( 2p) 1.14711 -0.04341 226 C 9 py Ryd( 3p) 0.00581 1.11375 227 C 9 py Ryd( 4p) 0.00022 0.38798 228 C 9 py Ryd( 5p) 0.00007 3.61196 229 C 9 pz Val( 2p) 0.97501 -0.11349 230 C 9 pz Ryd( 3p) 0.00125 0.55212 231 C 9 pz Ryd( 4p) 0.00035 0.29318 232 C 9 pz Ryd( 5p) 0.00002 2.71595 233 C 9 dxy Ryd( 3d) 0.00101 2.23544 234 C 9 dxy Ryd( 4d) 0.00060 3.79844 235 C 9 dxz Ryd( 3d) 0.00028 1.27876 236 C 9 dxz Ryd( 4d) 0.00009 3.18042 237 C 9 dyz Ryd( 3d) 0.00037 1.27979 238 C 9 dyz Ryd( 4d) 0.00004 3.10983 239 C 9 dx2y2 Ryd( 3d) 0.00109 2.18150 240 C 9 dx2y2 Ryd( 4d) 0.00046 3.78518 241 C 9 dz2 Ryd( 3d) 0.00148 1.79871 242 C 9 dz2 Ryd( 4d) 0.00003 3.45004 243 C 10 s Cor( 1s) 1.99999 -10.17724 244 C 10 s Val( 2s) 0.95378 -0.08944 245 C 10 s Ryd( 3s) 0.00087 1.35708 246 C 10 s Ryd( 4s) 0.00002 7.55300 247 C 10 s Ryd( 5s) 0.00001 13.53768 248 C 10 px Val( 2p) 1.09300 -0.02367 249 C 10 px Ryd( 3p) 0.00432 0.94980 250 C 10 px Ryd( 4p) 0.00013 0.79600 251 C 10 px Ryd( 5p) 0.00010 3.50911 252 C 10 py Val( 2p) 1.14232 -0.03653 253 C 10 py Ryd( 3p) 0.00554 1.07989 254 C 10 py Ryd( 4p) 0.00024 0.73304 255 C 10 py Ryd( 5p) 0.00008 3.61349 256 C 10 pz Val( 2p) 0.99547 -0.11054 257 C 10 pz Ryd( 3p) 0.00106 0.56156 258 C 10 pz Ryd( 4p) 0.00032 0.31061 259 C 10 pz Ryd( 5p) 0.00002 2.71499 260 C 10 dxy Ryd( 3d) 0.00096 2.24716 261 C 10 dxy Ryd( 4d) 0.00069 3.83861 262 C 10 dxz Ryd( 3d) 0.00028 1.28312 263 C 10 dxz Ryd( 4d) 0.00008 3.19275 264 C 10 dyz Ryd( 3d) 0.00040 1.28395 265 C 10 dyz Ryd( 4d) 0.00004 3.14219 266 C 10 dx2y2 Ryd( 3d) 0.00105 2.22208 267 C 10 dx2y2 Ryd( 4d) 0.00039 3.79930 268 C 10 dz2 Ryd( 3d) 0.00142 1.84562 269 C 10 dz2 Ryd( 4d) 0.00003 3.49121 270 C 11 s Cor( 1s) 1.99999 -10.17263 271 C 11 s Val( 2s) 0.95356 -0.07916 272 C 11 s Ryd( 3s) 0.00112 1.35993 273 C 11 s Ryd( 4s) 0.00010 15.68863 274 C 11 s Ryd( 5s) 0.00001 3.15982 275 C 11 px Val( 2p) 1.20684 -0.04046 276 C 11 px Ryd( 3p) 0.00617 1.21449 277 C 11 px Ryd( 4p) 0.00020 1.03834 278 C 11 px Ryd( 5p) 0.00007 3.34935 279 C 11 py Val( 2p) 1.05105 -0.00498 280 C 11 py Ryd( 3p) 0.00288 0.91189 281 C 11 py Ryd( 4p) 0.00024 1.92184 282 C 11 py Ryd( 5p) 0.00014 3.34659 283 C 11 pz Val( 2p) 0.93720 -0.10258 284 C 11 pz Ryd( 3p) 0.00104 0.55932 285 C 11 pz Ryd( 4p) 0.00038 0.50209 286 C 11 pz Ryd( 5p) 0.00004 2.63129 287 C 11 dxy Ryd( 3d) 0.00124 2.29344 288 C 11 dxy Ryd( 4d) 0.00031 3.81139 289 C 11 dxz Ryd( 3d) 0.00049 1.32801 290 C 11 dxz Ryd( 4d) 0.00002 3.10800 291 C 11 dyz Ryd( 3d) 0.00026 1.29807 292 C 11 dyz Ryd( 4d) 0.00011 3.22189 293 C 11 dx2y2 Ryd( 3d) 0.00095 2.25813 294 C 11 dx2y2 Ryd( 4d) 0.00065 3.90510 295 C 11 dz2 Ryd( 3d) 0.00131 1.90476 296 C 11 dz2 Ryd( 4d) 0.00004 3.51999 297 H 12 s Val( 1s) 0.74649 0.11107 298 H 12 s Ryd( 2s) 0.00076 1.35931 299 H 12 s Ryd( 3s) 0.00020 2.19158 300 H 12 px Ryd( 2p) 0.00082 2.63343 301 H 12 py Ryd( 2p) 0.00008 2.34071 302 H 12 pz Ryd( 2p) 0.00012 1.84377 303 H 13 s Val( 1s) 0.78911 0.06199 304 H 13 s Ryd( 2s) 0.00081 0.90604 305 H 13 s Ryd( 3s) 0.00010 2.36266 306 H 13 px Ryd( 2p) 0.00028 2.38493 307 H 13 py Ryd( 2p) 0.00053 2.49514 308 H 13 pz Ryd( 2p) 0.00014 1.81411 309 H 14 s Val( 1s) 0.79101 0.05624 310 H 14 s Ryd( 2s) 0.00072 0.89294 311 H 14 s Ryd( 3s) 0.00008 2.31707 312 H 14 px Ryd( 2p) 0.00020 2.36023 313 H 14 py Ryd( 2p) 0.00060 2.50492 314 H 14 pz Ryd( 2p) 0.00014 1.80789 315 H 15 s Val( 1s) 0.78975 0.05548 316 H 15 s Ryd( 2s) 0.00088 0.83798 317 H 15 s Ryd( 3s) 0.00009 2.36014 318 H 15 px Ryd( 2p) 0.00079 2.55052 319 H 15 py Ryd( 2p) 0.00007 2.26460 320 H 15 pz Ryd( 2p) 0.00014 1.79688 321 H 16 s Val( 1s) 0.79513 0.05093 322 H 16 s Ryd( 2s) 0.00081 0.82923 323 H 16 s Ryd( 3s) 0.00014 2.37750 324 H 16 px Ryd( 2p) 0.00029 2.38982 325 H 16 py Ryd( 2p) 0.00052 2.49415 326 H 16 pz Ryd( 2p) 0.00016 1.80960 327 H 17 s Val( 1s) 0.80050 0.03967 328 H 17 s Ryd( 2s) 0.00126 0.66315 329 H 17 s Ryd( 3s) 0.00007 2.38761 330 H 17 px Ryd( 2p) 0.00041 2.36969 331 H 17 py Ryd( 2p) 0.00052 2.36689 332 H 17 pz Ryd( 2p) 0.00015 1.76793 333 H 18 s Val( 1s) 0.78274 0.05590 334 H 18 s Ryd( 2s) 0.00115 0.85408 335 H 18 s Ryd( 3s) 0.00009 2.39253 336 H 18 px Ryd( 2p) 0.00011 2.25017 337 H 18 py Ryd( 2p) 0.00079 2.51341 338 H 18 pz Ryd( 2p) 0.00014 1.77433 339 O 19 s Cor( 1s) 1.99999 -19.10952 340 O 19 s Val( 2s) 1.70243 -0.67009 341 O 19 s Ryd( 3s) 0.00020 3.56180 342 O 19 s Ryd( 4s) 0.00005 1.65953 343 O 19 s Ryd( 5s) 0.00000 46.61748 344 O 19 px Val( 2p) 1.82913 -0.26553 345 O 19 px Ryd( 3p) 0.00213 0.84053 346 O 19 px Ryd( 4p) 0.00022 1.20844 347 O 19 px Ryd( 5p) 0.00001 5.37779 348 O 19 py Val( 2p) 1.58804 -0.27727 349 O 19 py Ryd( 3p) 0.00067 0.88662 350 O 19 py Ryd( 4p) 0.00039 1.41408 351 O 19 py Ryd( 5p) 0.00003 6.23863 352 O 19 pz Val( 2p) 1.48394 -0.25682 353 O 19 pz Ryd( 3p) 0.00176 0.48717 354 O 19 pz Ryd( 4p) 0.00008 1.00397 355 O 19 pz Ryd( 5p) 0.00001 5.00074 356 O 19 dxy Ryd( 3d) 0.00506 2.05964 357 O 19 dxy Ryd( 4d) 0.00004 7.15370 358 O 19 dxz Ryd( 3d) 0.00040 1.61578 359 O 19 dxz Ryd( 4d) 0.00000 6.78851 360 O 19 dyz Ryd( 3d) 0.00468 1.80463 361 O 19 dyz Ryd( 4d) 0.00002 6.99443 362 O 19 dx2y2 Ryd( 3d) 0.00583 2.14310 363 O 19 dx2y2 Ryd( 4d) 0.00003 7.09864 364 O 19 dz2 Ryd( 3d) 0.00188 1.87158 365 O 19 dz2 Ryd( 4d) 0.00000 6.97329 366 C 20 s Cor( 1s) 1.99999 -10.17026 367 C 20 s Val( 2s) 1.10037 -0.18059 368 C 20 s Ryd( 3s) 0.00074 2.63489 369 C 20 s Ryd( 4s) 0.00012 13.85482 370 C 20 s Ryd( 5s) 0.00001 5.61076 371 C 20 px Val( 2p) 1.15516 -0.09539 372 C 20 px Ryd( 3p) 0.00172 0.68998 373 C 20 px Ryd( 4p) 0.00008 1.18895 374 C 20 px Ryd( 5p) 0.00002 2.96823 375 C 20 py Val( 2p) 1.11271 -0.08732 376 C 20 py Ryd( 3p) 0.00078 0.64669 377 C 20 py Ryd( 4p) 0.00010 1.98257 378 C 20 py Ryd( 5p) 0.00005 2.80760 379 C 20 pz Val( 2p) 1.20998 -0.09959 380 C 20 pz Ryd( 3p) 0.00080 0.61350 381 C 20 pz Ryd( 5p) 0.00001 0.63669 382 C 20 pz Ryd( 4p) 0.00001 2.88169 383 C 20 dxy Ryd( 3d) 0.00137 1.91649 384 C 20 dxy Ryd( 4d) 0.00002 3.07629 385 C 20 dxz Ryd( 3d) 0.00027 1.77557 386 C 20 dxz Ryd( 4d) 0.00001 2.76555 387 C 20 dyz Ryd( 3d) 0.00139 1.69353 388 C 20 dyz Ryd( 4d) 0.00005 3.27079 389 C 20 dx2y2 Ryd( 3d) 0.00060 1.76367 390 C 20 dx2y2 Ryd( 4d) 0.00009 3.07452 391 C 20 dz2 Ryd( 3d) 0.00144 1.83063 392 C 20 dz2 Ryd( 4d) 0.00002 3.07828 393 H 21 s Val( 1s) 0.79247 0.03747 394 H 21 s Ryd( 2s) 0.00059 0.42470 395 H 21 s Ryd( 3s) 0.00005 2.35707 396 H 21 px Ryd( 2p) 0.00047 2.45229 397 H 21 py Ryd( 2p) 0.00008 1.95114 398 H 21 pz Ryd( 2p) 0.00004 1.86202 399 H 22 s Val( 1s) 0.79473 0.04525 400 H 22 s Ryd( 2s) 0.00112 0.54066 401 H 22 s Ryd( 3s) 0.00007 2.24872 402 H 22 px Ryd( 2p) 0.00008 1.94440 403 H 22 py Ryd( 2p) 0.00017 2.11484 404 H 22 pz Ryd( 2p) 0.00029 2.27923 405 H 23 s Val( 1s) 0.79473 0.04525 406 H 23 s Ryd( 2s) 0.00112 0.54066 407 H 23 s Ryd( 3s) 0.00007 2.24872 408 H 23 px Ryd( 2p) 0.00008 1.94440 409 H 23 py Ryd( 2p) 0.00017 2.11484 410 H 23 pz Ryd( 2p) 0.00029 2.27923 411 H 24 s Val( 1s) 0.81337 0.03403 412 H 24 s Ryd( 2s) 0.00131 0.50540 413 H 24 s Ryd( 3s) 0.00008 2.37995 414 H 24 px Ryd( 2p) 0.00011 2.05068 415 H 24 py Ryd( 2p) 0.00037 2.18630 416 H 24 pz Ryd( 2p) 0.00050 2.31854 417 H 25 s Val( 1s) 0.81337 0.03403 418 H 25 s Ryd( 2s) 0.00131 0.50540 419 H 25 s Ryd( 3s) 0.00008 2.37995 420 H 25 px Ryd( 2p) 0.00011 2.05068 421 H 25 py Ryd( 2p) 0.00037 2.18630 422 H 25 pz Ryd( 2p) 0.00050 2.31854 Population inversion found on atom C 1 Population inversion found on atom O 2 Population inversion found on atom C 3 Population inversion found on atom C 4 Population inversion found on atom C 5 Population inversion found on atom C 6 Population inversion found on atom C 7 Population inversion found on atom C 8 Population inversion found on atom C 9 Population inversion found on atom C 10 Population inversion found on atom C 11 Population inversion found on atom O 19 Population inversion found on atom C 20 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.03085 1.99999 4.01459 0.01628 6.03085 O 2 -0.57068 2.00000 6.54728 0.02340 8.57068 C 3 0.78390 1.99999 3.17787 0.03825 5.21610 C 4 -0.29258 1.99999 4.27443 0.01817 6.29258 C 5 -0.10738 1.99999 4.08815 0.01925 6.10738 C 6 -0.10944 1.99999 4.09061 0.01885 6.10944 C 7 -0.16538 1.99999 4.14757 0.01782 6.16538 C 8 -0.21329 1.99999 4.19509 0.01821 6.21329 C 9 -0.18333 1.99999 4.16485 0.01850 6.18333 C 10 -0.20258 1.99999 4.18457 0.01803 6.20258 C 11 -0.16640 1.99999 4.14864 0.01777 6.16640 H 12 0.25154 0.00000 0.74649 0.00197 0.74846 H 13 0.20902 0.00000 0.78911 0.00186 0.79098 H 14 0.20725 0.00000 0.79101 0.00173 0.79275 H 15 0.20827 0.00000 0.78975 0.00197 0.79173 H 16 0.20294 0.00000 0.79513 0.00193 0.79706 H 17 0.19709 0.00000 0.80050 0.00240 0.80291 H 18 0.21497 0.00000 0.78274 0.00229 0.78503 O 19 -0.62703 1.99999 6.60354 0.02349 8.62703 C 20 -0.58790 1.99999 4.57822 0.00969 6.58790 H 21 0.20630 0.00000 0.79247 0.00123 0.79370 H 22 0.20353 0.00000 0.79473 0.00174 0.79647 H 23 0.20353 0.00000 0.79473 0.00174 0.79647 H 24 0.18425 0.00000 0.81337 0.00238 0.81575 H 25 0.18425 0.00000 0.81337 0.00238 0.81575 ==================================================================== * Total * 0.00000 25.99984 67.71884 0.28132 94.00000 Natural Population --------------------------------------------------------- Core 25.99984 ( 99.9994% of 26) Valence 67.71884 ( 99.5865% of 68) Natural Minimal Basis 93.71868 ( 99.7007% of 94) Natural Rydberg Basis 0.28132 ( 0.2993% of 94) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.03)2p( 2.99)3p( 0.01)3d( 0.01) O 2 [core]2s( 1.63)2p( 4.92)3p( 0.01)3d( 0.01) C 3 [core]2s( 0.77)2p( 2.41)3p( 0.02)3d( 0.01) C 4 [core]2s( 0.97)2p( 3.30)3p( 0.01) C 5 [core]2s( 0.95)2p( 3.14)3p( 0.01) C 6 [core]2s( 0.89)2p( 3.20)3p( 0.01) C 7 [core]2s( 0.95)2p( 3.20)3p( 0.01) C 8 [core]2s( 0.95)2p( 3.24)3p( 0.01) C 9 [core]2s( 0.96)2p( 3.21)3p( 0.01) C 10 [core]2s( 0.95)2p( 3.23)3p( 0.01) C 11 [core]2s( 0.95)2p( 3.20)3p( 0.01) H 12 1s( 0.75) H 13 1s( 0.79) H 14 1s( 0.79) H 15 1s( 0.79) H 16 1s( 0.80) H 17 1s( 0.80) H 18 1s( 0.78) O 19 [core]2s( 1.70)2p( 4.90)3d( 0.02) C 20 [core]2s( 1.10)2p( 3.48)3d( 0.01) H 21 1s( 0.79) H 22 1s( 0.79) H 23 1s( 0.79) H 24 1s( 0.81) H 25 1s( 0.81) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 89.19436 4.80564 13 26 0 8 6 6 2 2 1.89 89.19436 4.80564 13 26 0 8 6 6 3 2 1.86 89.98998 4.01002 13 27 0 7 5 6 4 2 1.85 89.99328 4.00672 13 27 0 7 4 5 5 2 1.82 89.99328 4.00672 13 27 0 7 4 5 6 2 1.79 89.99328 4.00672 13 27 0 7 3 5 7 2 1.67 90.66015 3.33985 13 28 0 6 2 5 8 2 1.64 91.31310 2.68690 13 29 0 5 1 5 9 2 1.61 91.88034 2.11966 13 30 0 4 0 5 10 2 1.59 91.88034 2.11966 13 30 0 4 0 5 11 2 1.55 91.88034 2.11966 13 30 0 4 0 5 12 2 1.50 91.88034 2.11966 13 30 0 4 0 5 13 2 1.49 91.88034 2.11966 13 30 0 4 0 5 14 2 1.48 91.38700 2.61300 13 29 0 5 0 5 15 2 1.41 90.68940 3.31060 13 28 0 6 0 7 16 2 1.61 91.88034 2.11966 13 30 0 4 0 5 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 25.99984 ( 99.999% of 26) Valence Lewis 65.88050 ( 96.883% of 68) ================== ============================= Total Lewis 91.88034 ( 97.745% of 94) ----------------------------------------------------- Valence non-Lewis 1.94699 ( 2.071% of 94) Rydberg non-Lewis 0.17267 ( 0.184% of 94) ================== ============================= Total non-Lewis 2.11966 ( 2.255% of 94) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 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 2. (2.00000) CR ( 1) O 2 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 3. (1.99999) CR ( 1) C 3 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 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) 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 6. (1.99999) CR ( 1) C 6 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 7. (1.99999) CR ( 1) C 7 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 8. (1.99999) CR ( 1) C 8 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 9. (1.99999) CR ( 1) C 9 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 10. (1.99999) CR ( 1) C 10 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 11. (1.99999) CR ( 1) C 11 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 12. (1.99999) CR ( 1) O 19 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 13. (1.99999) CR ( 1) C 20 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 14. (1.96818) LP ( 1) O 2 s( 39.98%)p 1.50( 59.92%)d 0.00( 0.10%) 0.0000 0.6322 0.0103 0.0045 0.0001 0.1765 -0.0006 0.0009 0.0009 0.7536 0.0099 -0.0035 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0099 0.0007 0.0000 0.0000 0.0000 0.0000 0.0269 -0.0021 0.0118 0.0000 15. (1.79386) LP ( 2) O 2 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 0.9993 0.0064 -0.0051 -0.0033 0.0000 0.0000 0.0017 0.0000 -0.0357 0.0015 0.0000 0.0000 0.0000 0.0000 16. (1.97574) LP ( 1) O 19 s( 59.28%)p 0.69( 40.64%)d 0.00( 0.08%) 0.0000 0.7699 0.0011 0.0008 -0.0002 -0.1820 -0.0008 0.0047 -0.0002 -0.6109 0.0020 0.0011 -0.0031 0.0000 0.0000 0.0000 0.0000 -0.0141 0.0002 0.0000 0.0000 0.0000 0.0000 0.0200 0.0003 0.0145 0.0005 17. (1.85154) LP ( 2) O 19 s( 0.03%)p99.99( 99.72%)d10.09( 0.26%) 0.0000 0.0159 -0.0010 -0.0018 -0.0003 0.9621 0.0165 0.0047 -0.0003 -0.2668 -0.0038 -0.0074 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0432 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0268 -0.0012 -0.0005 0.0001 18. (1.98917) BD ( 1) C 1- O 2 ( 30.47%) 0.5520* C 1 s( 19.09%)p 4.23( 80.73%)d 0.01( 0.18%) 0.0000 0.4360 -0.0280 -0.0020 0.0000 0.8642 0.0219 0.0088 -0.0007 0.2434 0.0246 -0.0034 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0135 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0298 -0.0069 -0.0233 0.0028 ( 69.53%) 0.8338* O 2 s( 28.31%)p 2.53( 71.51%)d 0.01( 0.18%) 0.0000 0.5318 -0.0150 -0.0026 0.0000 -0.8055 0.0138 -0.0071 -0.0033 -0.2568 -0.0112 -0.0019 0.0020 0.0000 0.0000 0.0000 0.0000 0.0324 0.0016 0.0000 0.0000 0.0000 0.0000 0.0123 0.0018 -0.0237 0.0012 19. (1.99031) BD ( 1) C 1- C 20 ( 50.55%) 0.7110* C 1 s( 31.01%)p 2.22( 68.89%)d 0.00( 0.10%) 0.0000 0.5560 -0.0317 -0.0002 -0.0004 -0.4730 -0.0056 -0.0016 0.0000 0.6820 0.0003 0.0031 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0240 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0151 -0.0028 -0.0145 -0.0024 ( 49.45%) 0.7032* C 20 s( 29.36%)p 2.40( 70.50%)d 0.00( 0.14%) 0.0000 0.5414 -0.0211 0.0002 0.0006 0.4847 0.0059 -0.0043 0.0014 -0.6854 -0.0135 0.0063 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0305 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0093 -0.0005 -0.0200 -0.0027 20. (1.98512) BD ( 1) C 1- H 24 ( 59.63%) 0.7722* C 1 s( 25.07%)p 2.99( 74.83%)d 0.00( 0.10%) 0.0000 0.5002 0.0211 0.0005 0.0002 -0.1141 -0.0039 0.0032 0.0041 -0.4857 -0.0010 0.0006 -0.0002 -0.7065 0.0133 0.0016 0.0004 0.0017 -0.0009 0.0072 0.0019 0.0237 0.0004 -0.0076 0.0008 0.0177 0.0015 ( 40.37%) 0.6354* H 24 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0034 -0.0001 0.0048 0.0189 0.0225 21. (1.98512) BD ( 1) C 1- H 25 ( 59.63%) 0.7722* C 1 s( 25.07%)p 2.99( 74.83%)d 0.00( 0.10%) 0.0000 0.5002 0.0211 0.0005 0.0002 -0.1141 -0.0039 0.0032 0.0041 -0.4857 -0.0010 0.0006 -0.0002 0.7065 -0.0133 -0.0016 -0.0004 0.0017 -0.0009 -0.0072 -0.0019 -0.0237 -0.0004 -0.0076 0.0008 0.0177 0.0015 ( 40.37%) 0.6354* H 25 s( 99.91%)p 0.00( 0.09%) 0.9995 -0.0034 -0.0001 0.0048 0.0189 -0.0225 22. (1.99188) BD ( 1) O 2- C 3 ( 68.94%) 0.8303* O 2 s( 31.68%)p 2.15( 68.10%)d 0.01( 0.22%) 0.0000 0.5628 -0.0045 -0.0028 -0.0001 0.5628 -0.0120 0.0041 0.0034 -0.6034 0.0038 -0.0027 0.0028 0.0000 0.0000 0.0000 0.0000 -0.0364 -0.0022 0.0000 0.0000 0.0000 0.0000 -0.0173 -0.0008 -0.0239 -0.0001 ( 31.06%) 0.5573* C 3 s( 26.63%)p 2.75( 73.20%)d 0.01( 0.17%) 0.0000 0.5159 0.0084 0.0008 -0.0006 -0.6453 -0.0098 -0.0031 0.0093 0.5610 0.0258 0.0012 -0.0080 0.0000 0.0000 0.0000 0.0000 -0.0349 0.0111 0.0000 0.0000 0.0000 0.0000 0.0012 0.0051 -0.0181 0.0034 23. (1.97759) BD ( 1) C 3- C 4 ( 49.60%) 0.7043* C 3 s( 38.80%)p 1.58( 61.13%)d 0.00( 0.07%) 0.0000 0.6226 0.0168 -0.0017 0.0000 0.7329 -0.0224 0.0059 -0.0085 0.2710 -0.0001 0.0034 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0217 0.0036 0.0000 0.0000 0.0000 0.0000 0.0150 -0.0009 -0.0056 0.0002 ( 50.40%) 0.7099* C 4 s( 32.13%)p 2.11( 67.75%)d 0.00( 0.11%) 0.0000 0.5668 -0.0039 0.0001 -0.7329 0.0188 0.0020 -0.0002 -0.3739 -0.0144 0.0051 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0201 0.0071 0.0000 0.0000 0.0000 0.0000 0.0140 0.0051 -0.0215 0.0010 24. (1.99538) BD ( 1) C 3- O 19 ( 34.92%) 0.5910* C 3 s( 34.54%)p 1.89( 65.34%)d 0.00( 0.13%) 0.0000 0.5868 -0.0321 0.0029 0.0002 -0.2103 -0.0103 -0.0013 0.0035 -0.7782 -0.0579 0.0005 0.0041 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0042 0.0000 0.0000 0.0000 0.0000 -0.0225 0.0135 -0.0165 0.0043 ( 65.08%) 0.8067* O 19 s( 40.63%)p 1.45( 58.89%)d 0.01( 0.47%) 0.0000 0.6375 -0.0021 -0.0010 0.0004 0.1953 -0.0040 -0.0050 -0.0004 0.7419 -0.0174 -0.0041 0.0007 0.0000 0.0000 0.0000 0.0000 0.0291 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0527 -0.0020 -0.0333 -0.0008 25. (1.98238) BD ( 2) C 3- O 19 ( 28.98%) 0.5383* C 3 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0273 -0.0065 0.0011 0.0000 0.0000 -0.0105 0.0001 -0.0428 -0.0023 0.0000 0.0000 0.0000 0.0000 ( 71.02%) 0.8427* O 19 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0150 -0.0021 -0.0028 0.0000 0.0000 0.0147 0.0000 0.0564 0.0007 0.0000 0.0000 0.0000 0.0000 26. (1.98058) BD ( 1) C 4- C 5 ( 49.46%) 0.7033* C 4 s( 40.69%)p 1.45( 59.14%)d 0.00( 0.17%) 0.0000 0.6378 -0.0117 0.0002 0.6780 -0.0270 -0.0007 0.0044 -0.3616 -0.0146 0.0035 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0210 -0.0078 0.0000 0.0000 0.0000 0.0000 0.0153 0.0044 -0.0303 0.0030 ( 50.54%) 0.7109* C 5 s( 39.78%)p 1.51( 60.13%)d 0.00( 0.10%) 0.0000 0.6300 -0.0296 0.0005 -0.0002 -0.7285 0.0175 -0.0028 -0.0065 0.2628 -0.0336 -0.0023 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0147 -0.0074 -0.0210 -0.0014 27. (1.86249) BD ( 2) C 4- C 5 ( 54.26%) 0.7366* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0184 0.0065 -0.0039 0.0000 0.0000 0.0086 0.0075 -0.0109 -0.0032 0.0000 0.0000 0.0000 0.0000 ( 45.74%) 0.6763* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0167 0.0103 -0.0062 0.0000 0.0000 -0.0175 -0.0074 0.0083 0.0019 0.0000 0.0000 0.0000 0.0000 28. (1.97169) BD ( 1) C 4- H 18 ( 60.65%) 0.7788* C 4 s( 26.98%)p 2.70( 72.96%)d 0.00( 0.06%) 0.0000 0.5193 0.0121 -0.0001 -0.0335 0.0041 0.0018 0.0008 0.8535 0.0025 -0.0021 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0017 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0102 -0.0102 -0.0203 0.0022 ( 39.35%) 0.6273* H 18 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0006 -0.0005 -0.0005 -0.0286 0.0000 29. (1.97652) BD ( 1) C 5- C 6 ( 49.17%) 0.7012* C 5 s( 36.05%)p 1.77( 63.88%)d 0.00( 0.07%) 0.0000 0.6004 0.0009 -0.0016 0.0001 0.2451 -0.0090 0.0011 -0.0014 -0.7606 -0.0045 0.0094 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0094 -0.0058 0.0000 0.0000 0.0000 0.0000 -0.0155 0.0066 -0.0182 -0.0010 ( 50.83%) 0.7130* C 6 s( 32.22%)p 2.10( 67.72%)d 0.00( 0.06%) 0.0000 0.5676 -0.0028 -0.0010 0.0004 -0.3569 -0.0034 -0.0012 0.0002 0.7415 0.0066 0.0020 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0064 -0.0110 0.0000 0.0000 0.0000 0.0000 -0.0080 -0.0095 -0.0168 -0.0022 30. (1.97082) BD ( 1) C 5- H 17 ( 59.74%) 0.7729* C 5 s( 24.17%)p 3.14( 75.78%)d 0.00( 0.05%) 0.0000 0.4907 0.0293 0.0007 0.0000 0.6373 0.0149 -0.0022 0.0014 0.5927 0.0058 0.0014 0.0003 0.0000 0.0000 0.0000 0.0000 0.0130 0.0094 0.0000 0.0000 0.0000 0.0000 0.0007 -0.0002 -0.0168 -0.0020 ( 40.26%) 0.6345* H 17 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0011 -0.0006 -0.0188 -0.0213 0.0000 31. (1.97300) BD ( 1) C 6- C 7 ( 51.13%) 0.7150* C 6 s( 32.94%)p 2.03( 66.98%)d 0.00( 0.08%) 0.0000 0.5740 -0.0002 0.0009 0.0002 0.8169 -0.0028 0.0030 -0.0048 -0.0463 -0.0149 -0.0012 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0017 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0106 0.0149 -0.0213 -0.0017 ( 48.87%) 0.6991* C 7 s( 35.93%)p 1.78( 63.95%)d 0.00( 0.12%) 0.0000 0.5994 -0.0025 0.0011 -0.0006 -0.7959 -0.0053 -0.0124 -0.0012 0.0729 0.0244 -0.0012 0.0006 0.0000 0.0000 0.0000 0.0000 0.0033 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0212 0.0100 -0.0248 0.0017 32. (1.61711) BD ( 2) C 6- C 7 ( 51.83%) 0.7200* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0031 -0.0020 0.0094 0.0000 0.0000 0.0137 0.0058 -0.0021 -0.0016 0.0000 0.0000 0.0000 0.0000 ( 48.17%) 0.6940* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0112 -0.0095 -0.0025 0.0000 0.0000 -0.0187 -0.0029 -0.0069 -0.0017 0.0000 0.0000 0.0000 0.0000 33. (1.97210) BD ( 1) C 6- C 11 ( 51.60%) 0.7183* C 6 s( 34.72%)p 1.88( 65.22%)d 0.00( 0.06%) 0.0000 0.5893 0.0011 -0.0009 -0.0004 -0.4522 0.0163 -0.0005 0.0043 -0.6689 -0.0061 -0.0003 0.0052 0.0000 0.0000 0.0000 0.0000 0.0062 0.0138 0.0000 0.0000 0.0000 0.0000 -0.0061 -0.0050 -0.0158 -0.0032 ( 48.40%) 0.6957* C 11 s( 34.95%)p 1.86( 64.93%)d 0.00( 0.12%) 0.0000 0.5912 -0.0055 -0.0016 -0.0015 0.4054 0.0205 -0.0065 0.0031 0.6958 -0.0187 -0.0046 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0227 0.0083 0.0000 0.0000 0.0000 0.0000 -0.0047 -0.0063 -0.0230 0.0005 34. (1.97812) BD ( 1) C 7- C 8 ( 50.13%) 0.7081* C 7 s( 36.36%)p 1.75( 63.52%)d 0.00( 0.12%) 0.0000 0.6027 -0.0180 -0.0013 0.0002 0.3907 0.0433 -0.0031 0.0014 -0.6932 0.0056 -0.0086 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0083 0.0000 0.0000 0.0000 0.0000 -0.0172 -0.0036 -0.0250 0.0020 ( 49.87%) 0.7062* C 8 s( 36.13%)p 1.76( 63.74%)d 0.00( 0.12%) 0.0000 0.6010 -0.0117 0.0000 -0.0002 -0.3430 0.0289 -0.0094 -0.0019 0.7195 0.0329 0.0050 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0208 0.0068 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.0067 -0.0251 0.0019 35. (1.98073) BD ( 1) C 7- H 16 ( 60.27%) 0.7764* C 7 s( 27.55%)p 2.63( 72.41%)d 0.00( 0.04%) 0.0000 0.5246 0.0175 0.0003 0.0003 0.4604 0.0036 -0.0010 -0.0006 0.7156 -0.0121 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0086 0.0094 0.0000 0.0000 0.0000 0.0000 -0.0052 -0.0038 -0.0134 0.0000 ( 39.73%) 0.6303* H 16 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0011 -0.0012 -0.0151 -0.0221 0.0000 36. (1.97829) BD ( 1) C 8- C 9 ( 50.18%) 0.7083* C 8 s( 35.85%)p 1.79( 64.03%)d 0.00( 0.12%) 0.0000 0.5987 -0.0116 -0.0006 0.0002 -0.4008 0.0260 -0.0100 -0.0021 -0.6911 -0.0353 -0.0022 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0217 -0.0075 0.0000 0.0000 0.0000 0.0000 -0.0038 -0.0057 -0.0248 0.0022 ( 49.82%) 0.7059* C 9 s( 35.89%)p 1.78( 63.97%)d 0.00( 0.14%) 0.0000 0.5990 -0.0113 -0.0004 0.0002 0.4585 0.0429 -0.0014 0.0010 0.6538 -0.0078 0.0123 0.0030 0.0000 0.0000 0.0000 0.0000 0.0190 0.0090 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.0016 -0.0261 0.0022 37. (1.64681) BD ( 2) C 8- C 9 ( 51.08%) 0.7147* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0179 -0.0140 -0.0033 0.0000 0.0000 -0.0171 -0.0029 -0.0046 -0.0043 0.0000 0.0000 0.0000 0.0000 ( 48.92%) 0.6994* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0180 -0.0132 -0.0031 0.0000 0.0000 -0.0019 0.0028 0.0187 0.0047 0.0000 0.0000 0.0000 0.0000 38. (1.98053) BD ( 1) C 8- H 15 ( 60.53%) 0.7780* C 8 s( 27.87%)p 2.59( 72.10%)d 0.00( 0.04%) 0.0000 0.5275 0.0200 0.0005 0.0001 0.8483 -0.0122 0.0022 0.0004 -0.0356 -0.0007 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0006 0.0007 0.0000 0.0000 0.0000 0.0000 0.0110 0.0096 -0.0117 -0.0003 ( 39.47%) 0.6282* H 15 s( 99.93%)p 0.00( 0.07%) 0.9996 -0.0002 -0.0011 -0.0270 0.0009 0.0000 39. (1.97936) BD ( 1) C 9- C 10 ( 50.10%) 0.7078* C 9 s( 36.00%)p 1.77( 63.86%)d 0.00( 0.14%) 0.0000 0.5999 -0.0109 0.0002 0.0000 -0.7978 -0.0187 -0.0077 -0.0022 0.0099 -0.0399 0.0062 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0094 0.0015 0.0000 0.0000 0.0000 0.0000 0.0220 0.0094 -0.0263 0.0023 ( 49.90%) 0.7064* C 10 s( 35.85%)p 1.79( 64.02%)d 0.00( 0.13%) 0.0000 0.5986 -0.0133 -0.0013 0.0008 0.7956 0.0154 0.0070 0.0022 -0.0724 -0.0412 0.0062 0.0006 0.0000 0.0000 0.0000 0.0000 0.0047 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0224 0.0093 -0.0257 0.0019 40. (1.98125) BD ( 1) C 9- H 14 ( 60.48%) 0.7777* C 9 s( 27.94%)p 2.58( 72.03%)d 0.00( 0.04%) 0.0000 0.5282 0.0188 0.0003 -0.0002 0.3874 -0.0060 -0.0005 -0.0005 -0.7550 0.0107 -0.0007 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0091 -0.0085 0.0000 0.0000 0.0000 0.0000 -0.0066 -0.0060 -0.0116 -0.0007 ( 39.52%) 0.6286* H 14 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0001 -0.0010 -0.0113 0.0233 0.0000 41. (1.97777) BD ( 1) C 10- C 11 ( 49.92%) 0.7066* C 10 s( 36.21%)p 1.76( 63.66%)d 0.00( 0.13%) 0.0000 0.6017 -0.0083 0.0013 -0.0007 -0.3894 -0.0418 0.0019 -0.0009 0.6950 -0.0055 0.0110 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.0090 0.0000 0.0000 0.0000 0.0000 -0.0180 -0.0040 -0.0248 0.0013 ( 50.08%) 0.7077* C 11 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) 0.0000 0.5980 -0.0189 -0.0007 0.0013 0.3560 0.0292 -0.0065 0.0023 -0.7157 0.0327 -0.0022 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0210 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.0079 -0.0061 -0.0229 0.0010 42. (1.64935) BD ( 2) C 10- C 11 ( 52.14%) 0.7221* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0200 -0.0111 -0.0027 0.0000 0.0000 0.0040 -0.0017 0.0188 0.0040 0.0000 0.0000 0.0000 0.0000 ( 47.86%) 0.6918* C 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0128 0.0140 -0.0067 0.0000 0.0000 0.0199 0.0016 -0.0073 -0.0058 0.0000 0.0000 0.0000 0.0000 43. (1.98066) BD ( 1) C 10- H 13 ( 60.58%) 0.7783* C 10 s( 27.78%)p 2.60( 72.19%)d 0.00( 0.04%) 0.0000 0.5267 0.0185 0.0001 0.0000 -0.4608 0.0055 0.0002 0.0009 -0.7137 0.0104 -0.0009 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 -0.0048 -0.0041 -0.0123 -0.0005 ( 39.42%) 0.6279* H 13 s( 99.93%)p 0.00( 0.07%) 0.9997 -0.0003 -0.0011 0.0143 0.0217 0.0000 44. (1.97811) BD ( 1) C 11- H 12 ( 62.90%) 0.7931* C 11 s( 29.13%)p 2.43( 70.83%)d 0.00( 0.04%) 0.0000 0.5394 0.0192 0.0022 0.0001 -0.8409 -0.0089 0.0037 -0.0015 0.0320 0.0042 -0.0012 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0016 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0114 0.0080 -0.0143 0.0010 ( 37.10%) 0.6091* H 12 s( 99.92%)p 0.00( 0.08%) 0.9996 -0.0014 -0.0013 0.0283 -0.0031 0.0000 45. (1.98203) BD ( 1) C 20- H 21 ( 60.12%) 0.7754* C 20 s( 23.13%)p 3.32( 76.77%)d 0.00( 0.09%) 0.0000 0.4809 0.0074 -0.0010 -0.0003 -0.8479 -0.0004 -0.0042 0.0008 -0.2206 0.0137 0.0025 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0171 0.0003 0.0000 0.0000 0.0000 0.0000 0.0183 -0.0027 -0.0175 -0.0011 ( 39.88%) 0.6315* H 21 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0001 -0.0001 0.0230 0.0042 0.0000 46. (1.98845) BD ( 1) C 20- H 22 ( 60.27%) 0.7763* C 20 s( 23.77%)p 3.20( 76.13%)d 0.00( 0.10%) 0.0000 0.4875 0.0059 0.0002 -0.0001 0.1489 -0.0080 -0.0027 0.0004 0.4895 0.0055 0.0041 -0.0004 0.7066 -0.0087 0.0005 -0.0007 0.0038 -0.0016 0.0099 0.0009 0.0234 -0.0019 -0.0051 0.0010 0.0166 -0.0002 ( 39.73%) 0.6303* H 22 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0015 -0.0002 -0.0034 -0.0126 -0.0174 47. (1.98845) BD ( 1) C 20- H 23 ( 60.27%) 0.7763* C 20 s( 23.77%)p 3.20( 76.13%)d 0.00( 0.10%) 0.0000 0.4875 0.0059 0.0002 -0.0001 0.1489 -0.0080 -0.0027 0.0004 0.4895 0.0055 0.0041 -0.0004 -0.7066 0.0087 -0.0005 0.0007 0.0038 -0.0016 -0.0099 -0.0009 -0.0234 0.0019 -0.0051 0.0010 0.0166 -0.0002 ( 39.73%) 0.6303* H 23 s( 99.95%)p 0.00( 0.05%) 0.9998 -0.0015 -0.0002 -0.0034 -0.0126 0.0174 ---------------- non-Lewis ---------------------------------------------------- 48. (0.03140) BD*( 1) C 1- O 2 ( 69.53%) 0.8338* C 1 s( 19.09%)p 4.23( 80.73%)d 0.01( 0.18%) 0.0000 0.4360 -0.0280 -0.0020 0.0000 0.8642 0.0219 0.0088 -0.0007 0.2434 0.0246 -0.0034 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0135 -0.0110 0.0000 0.0000 0.0000 0.0000 0.0298 -0.0069 -0.0233 0.0028 ( 30.47%) -0.5520* O 2 s( 28.31%)p 2.53( 71.51%)d 0.01( 0.18%) 0.0000 0.5318 -0.0150 -0.0026 0.0000 -0.8055 0.0138 -0.0071 -0.0033 -0.2568 -0.0112 -0.0019 0.0020 0.0000 0.0000 0.0000 0.0000 0.0324 0.0016 0.0000 0.0000 0.0000 0.0000 0.0123 0.0018 -0.0237 0.0012 49. (0.00697) BD*( 1) C 1- C 20 ( 49.45%) 0.7032* C 1 s( 31.01%)p 2.22( 68.89%)d 0.00( 0.10%) 0.0000 0.5560 -0.0317 -0.0002 -0.0004 -0.4730 -0.0056 -0.0016 0.0000 0.6820 0.0003 0.0031 0.0013 0.0000 0.0000 0.0000 0.0000 -0.0240 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0151 -0.0028 -0.0145 -0.0024 ( 50.55%) -0.7110* C 20 s( 29.36%)p 2.40( 70.50%)d 0.00( 0.14%) 0.0000 0.5414 -0.0211 0.0002 0.0006 0.4847 0.0059 -0.0043 0.0014 -0.6854 -0.0135 0.0063 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0305 -0.0029 0.0000 0.0000 0.0000 0.0000 -0.0093 -0.0005 -0.0200 -0.0027 50. (0.02132) BD*( 1) C 1- H 24 ( 40.37%) 0.6354* C 1 s( 25.07%)p 2.99( 74.83%)d 0.00( 0.10%) 0.0000 -0.5002 -0.0211 -0.0005 -0.0002 0.1141 0.0039 -0.0032 -0.0041 0.4857 0.0010 -0.0006 0.0002 0.7065 -0.0133 -0.0016 -0.0004 -0.0017 0.0009 -0.0072 -0.0019 -0.0237 -0.0004 0.0076 -0.0008 -0.0177 -0.0015 ( 59.63%) -0.7722* H 24 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0034 0.0001 -0.0048 -0.0189 -0.0225 51. (0.02132) BD*( 1) C 1- H 25 ( 40.37%) 0.6354* C 1 s( 25.07%)p 2.99( 74.83%)d 0.00( 0.10%) 0.0000 -0.5002 -0.0211 -0.0005 -0.0002 0.1141 0.0039 -0.0032 -0.0041 0.4857 0.0010 -0.0006 0.0002 -0.7065 0.0133 0.0016 0.0004 -0.0017 0.0009 0.0072 0.0019 0.0237 0.0004 0.0076 -0.0008 -0.0177 -0.0015 ( 59.63%) -0.7722* H 25 s( 99.91%)p 0.00( 0.09%) -0.9995 0.0034 0.0001 -0.0048 -0.0189 0.0225 52. (0.09981) BD*( 1) O 2- C 3 ( 31.06%) 0.5573* O 2 s( 31.68%)p 2.15( 68.10%)d 0.01( 0.22%) 0.0000 -0.5628 0.0045 0.0028 0.0001 -0.5628 0.0120 -0.0041 -0.0034 0.6034 -0.0038 0.0027 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0364 0.0022 0.0000 0.0000 0.0000 0.0000 0.0173 0.0008 0.0239 0.0001 ( 68.94%) -0.8303* C 3 s( 26.63%)p 2.75( 73.20%)d 0.01( 0.17%) 0.0000 -0.5159 -0.0084 -0.0008 0.0006 0.6453 0.0098 0.0031 -0.0093 -0.5610 -0.0258 -0.0012 0.0080 0.0000 0.0000 0.0000 0.0000 0.0349 -0.0111 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.0051 0.0181 -0.0034 53. (0.06028) BD*( 1) C 3- C 4 ( 50.40%) 0.7099* C 3 s( 38.80%)p 1.58( 61.13%)d 0.00( 0.07%) 0.0000 0.6226 0.0168 -0.0017 0.0000 0.7329 -0.0224 0.0059 -0.0085 0.2710 -0.0001 0.0034 -0.0049 0.0000 0.0000 0.0000 0.0000 0.0217 0.0036 0.0000 0.0000 0.0000 0.0000 0.0150 -0.0009 -0.0056 0.0002 ( 49.60%) -0.7043* C 4 s( 32.13%)p 2.11( 67.75%)d 0.00( 0.11%) 0.0000 0.5668 -0.0039 0.0001 -0.7329 0.0188 0.0020 -0.0002 -0.3739 -0.0144 0.0051 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0201 0.0071 0.0000 0.0000 0.0000 0.0000 0.0140 0.0051 -0.0215 0.0010 54. (0.02181) BD*( 1) C 3- O 19 ( 65.08%) 0.8067* C 3 s( 34.54%)p 1.89( 65.34%)d 0.00( 0.13%) 0.0000 0.5868 -0.0321 0.0029 0.0002 -0.2103 -0.0103 -0.0013 0.0035 -0.7782 -0.0579 0.0005 0.0041 0.0000 0.0000 0.0000 0.0000 0.0165 -0.0042 0.0000 0.0000 0.0000 0.0000 -0.0225 0.0135 -0.0165 0.0043 ( 34.92%) -0.5910* O 19 s( 40.63%)p 1.45( 58.89%)d 0.01( 0.47%) 0.0000 0.6375 -0.0021 -0.0010 0.0004 0.1953 -0.0040 -0.0050 -0.0004 0.7419 -0.0174 -0.0041 0.0007 0.0000 0.0000 0.0000 0.0000 0.0291 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0527 -0.0020 -0.0333 -0.0008 55. (0.27982) BD*( 2) C 3- O 19 ( 71.02%) 0.8427* C 3 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 -0.0273 -0.0065 0.0011 0.0000 0.0000 -0.0105 0.0001 -0.0428 -0.0023 0.0000 0.0000 0.0000 0.0000 ( 28.98%) -0.5383* O 19 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9982 -0.0150 -0.0021 -0.0028 0.0000 0.0000 0.0147 0.0000 0.0564 0.0007 0.0000 0.0000 0.0000 0.0000 56. (0.01264) BD*( 1) C 4- C 5 ( 50.54%) 0.7109* C 4 s( 40.69%)p 1.45( 59.14%)d 0.00( 0.17%) 0.0000 0.6378 -0.0117 0.0002 0.6780 -0.0270 -0.0007 0.0044 -0.3616 -0.0146 0.0035 -0.0017 0.0000 0.0000 0.0000 0.0000 -0.0210 -0.0078 0.0000 0.0000 0.0000 0.0000 0.0153 0.0044 -0.0303 0.0030 ( 49.46%) -0.7033* C 5 s( 39.78%)p 1.51( 60.13%)d 0.00( 0.10%) 0.0000 0.6300 -0.0296 0.0005 -0.0002 -0.7285 0.0175 -0.0028 -0.0065 0.2628 -0.0336 -0.0023 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0147 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0147 -0.0074 -0.0210 -0.0014 57. (0.12307) BD*( 2) C 4- C 5 ( 45.74%) 0.6763* C 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 -0.0184 -0.0065 0.0039 0.0000 0.0000 -0.0086 -0.0075 0.0109 0.0032 0.0000 0.0000 0.0000 0.0000 ( 54.26%) -0.7366* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 -0.0167 -0.0103 0.0062 0.0000 0.0000 0.0175 0.0074 -0.0083 -0.0019 0.0000 0.0000 0.0000 0.0000 58. (0.01259) BD*( 1) C 4- H 18 ( 39.35%) 0.6273* C 4 s( 26.98%)p 2.70( 72.96%)d 0.00( 0.06%) 0.0000 -0.5193 -0.0121 0.0001 0.0335 -0.0041 -0.0018 -0.0008 -0.8535 -0.0025 0.0021 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0017 0.0004 0.0000 0.0000 0.0000 0.0000 0.0102 0.0102 0.0203 -0.0022 ( 60.65%) -0.7788* H 18 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0006 0.0005 0.0005 0.0286 0.0000 59. (0.02801) BD*( 1) C 5- C 6 ( 50.83%) 0.7130* C 5 s( 36.05%)p 1.77( 63.88%)d 0.00( 0.07%) 0.0000 0.6004 0.0009 -0.0016 0.0001 0.2451 -0.0090 0.0011 -0.0014 -0.7606 -0.0045 0.0094 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.0094 -0.0058 0.0000 0.0000 0.0000 0.0000 -0.0155 0.0066 -0.0182 -0.0010 ( 49.17%) -0.7012* C 6 s( 32.22%)p 2.10( 67.72%)d 0.00( 0.06%) 0.0000 0.5676 -0.0028 -0.0010 0.0004 -0.3569 -0.0034 -0.0012 0.0002 0.7415 0.0066 0.0020 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0064 -0.0110 0.0000 0.0000 0.0000 0.0000 -0.0080 -0.0095 -0.0168 -0.0022 60. (0.01288) BD*( 1) C 5- H 17 ( 40.26%) 0.6345* C 5 s( 24.17%)p 3.14( 75.78%)d 0.00( 0.05%) 0.0000 -0.4907 -0.0293 -0.0007 0.0000 -0.6373 -0.0149 0.0022 -0.0014 -0.5927 -0.0058 -0.0014 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0130 -0.0094 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0002 0.0168 0.0020 ( 59.74%) -0.7729* H 17 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0011 0.0006 0.0188 0.0213 0.0000 61. (0.02156) BD*( 1) C 6- C 7 ( 48.87%) 0.6991* C 6 s( 32.94%)p 2.03( 66.98%)d 0.00( 0.08%) 0.0000 -0.5740 0.0002 -0.0009 -0.0002 -0.8169 0.0028 -0.0030 0.0048 0.0463 0.0149 0.0012 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0017 0.0010 0.0000 0.0000 0.0000 0.0000 -0.0106 -0.0149 0.0213 0.0017 ( 51.13%) -0.7150* C 7 s( 35.93%)p 1.78( 63.95%)d 0.00( 0.12%) 0.0000 -0.5994 0.0025 -0.0011 0.0006 0.7959 0.0053 0.0124 0.0012 -0.0729 -0.0244 0.0012 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0033 0.0030 0.0000 0.0000 0.0000 0.0000 -0.0212 -0.0100 0.0248 -0.0017 62. (0.38841) BD*( 2) C 6- C 7 ( 48.17%) 0.6940* C 6 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 -0.0031 0.0020 -0.0094 0.0000 0.0000 -0.0137 -0.0058 0.0021 0.0016 0.0000 0.0000 0.0000 0.0000 ( 51.83%) -0.7200* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0112 0.0095 0.0025 0.0000 0.0000 0.0187 0.0029 0.0069 0.0017 0.0000 0.0000 0.0000 0.0000 63. (0.02566) BD*( 1) C 6- C 11 ( 48.40%) 0.6957* C 6 s( 34.72%)p 1.88( 65.22%)d 0.00( 0.06%) 0.0000 -0.5893 -0.0011 0.0009 0.0004 0.4522 -0.0163 0.0005 -0.0043 0.6689 0.0061 0.0003 -0.0052 0.0000 0.0000 0.0000 0.0000 -0.0062 -0.0138 0.0000 0.0000 0.0000 0.0000 0.0061 0.0050 0.0158 0.0032 ( 51.60%) -0.7183* C 11 s( 34.95%)p 1.86( 64.93%)d 0.00( 0.12%) 0.0000 -0.5912 0.0055 0.0016 0.0015 -0.4054 -0.0205 0.0065 -0.0031 -0.6958 0.0187 0.0046 0.0024 0.0000 0.0000 0.0000 0.0000 -0.0227 -0.0083 0.0000 0.0000 0.0000 0.0000 0.0047 0.0063 0.0230 -0.0005 64. (0.01436) BD*( 1) C 7- C 8 ( 49.87%) 0.7062* C 7 s( 36.36%)p 1.75( 63.52%)d 0.00( 0.12%) 0.0000 0.6027 -0.0180 -0.0013 0.0002 0.3907 0.0433 -0.0031 0.0014 -0.6932 0.0056 -0.0086 -0.0033 0.0000 0.0000 0.0000 0.0000 -0.0144 -0.0083 0.0000 0.0000 0.0000 0.0000 -0.0172 -0.0036 -0.0250 0.0020 ( 50.13%) -0.7081* C 8 s( 36.13%)p 1.76( 63.74%)d 0.00( 0.12%) 0.0000 0.6010 -0.0117 0.0000 -0.0002 -0.3430 0.0289 -0.0094 -0.0019 0.7195 0.0329 0.0050 0.0020 0.0000 0.0000 0.0000 0.0000 -0.0208 0.0068 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.0067 -0.0251 0.0019 65. (0.01470) BD*( 1) C 7- H 16 ( 39.73%) 0.6303* C 7 s( 27.55%)p 2.63( 72.41%)d 0.00( 0.04%) 0.0000 -0.5246 -0.0175 -0.0003 -0.0003 -0.4604 -0.0036 0.0010 0.0006 -0.7156 0.0121 -0.0004 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0086 -0.0094 0.0000 0.0000 0.0000 0.0000 0.0052 0.0038 0.0134 0.0000 ( 60.27%) -0.7764* H 16 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0011 0.0012 0.0151 0.0221 0.0000 66. (0.01603) BD*( 1) C 8- C 9 ( 49.82%) 0.7059* C 8 s( 35.85%)p 1.79( 64.03%)d 0.00( 0.12%) 0.0000 -0.5987 0.0116 0.0006 -0.0002 0.4008 -0.0260 0.0100 0.0021 0.6911 0.0353 0.0022 0.0015 0.0000 0.0000 0.0000 0.0000 -0.0217 0.0075 0.0000 0.0000 0.0000 0.0000 0.0038 0.0057 0.0248 -0.0022 ( 50.18%) -0.7083* C 9 s( 35.89%)p 1.78( 63.97%)d 0.00( 0.14%) 0.0000 -0.5990 0.0113 0.0004 -0.0002 -0.4585 -0.0429 0.0014 -0.0010 -0.6538 0.0078 -0.0123 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.0190 -0.0090 0.0000 0.0000 0.0000 0.0000 0.0156 0.0016 0.0261 -0.0022 67. (0.33344) BD*( 2) C 8- C 9 ( 48.92%) 0.6994* C 8 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0179 0.0140 0.0033 0.0000 0.0000 0.0171 0.0029 0.0046 0.0043 0.0000 0.0000 0.0000 0.0000 ( 51.08%) -0.7147* C 9 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 0.0180 0.0132 0.0031 0.0000 0.0000 0.0019 -0.0028 -0.0187 -0.0047 0.0000 0.0000 0.0000 0.0000 68. (0.01434) BD*( 1) C 8- H 15 ( 39.47%) 0.6282* C 8 s( 27.87%)p 2.59( 72.10%)d 0.00( 0.04%) 0.0000 -0.5275 -0.0200 -0.0005 -0.0001 -0.8483 0.0122 -0.0022 -0.0004 0.0356 0.0007 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0110 -0.0096 0.0117 0.0003 ( 60.53%) -0.7780* H 15 s( 99.93%)p 0.00( 0.07%) -0.9996 0.0002 0.0011 0.0270 -0.0009 0.0000 69. (0.01614) BD*( 1) C 9- C 10 ( 49.90%) 0.7064* C 9 s( 36.00%)p 1.77( 63.86%)d 0.00( 0.14%) 0.0000 0.5999 -0.0109 0.0002 0.0000 -0.7978 -0.0187 -0.0077 -0.0022 0.0099 -0.0399 0.0062 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0094 0.0015 0.0000 0.0000 0.0000 0.0000 0.0220 0.0094 -0.0263 0.0023 ( 50.10%) -0.7078* C 10 s( 35.85%)p 1.79( 64.02%)d 0.00( 0.13%) 0.0000 0.5986 -0.0133 -0.0013 0.0008 0.7956 0.0154 0.0070 0.0022 -0.0724 -0.0412 0.0062 0.0006 0.0000 0.0000 0.0000 0.0000 0.0047 -0.0034 0.0000 0.0000 0.0000 0.0000 0.0224 0.0093 -0.0257 0.0019 70. (0.01425) BD*( 1) C 9- H 14 ( 39.52%) 0.6286* C 9 s( 27.94%)p 2.58( 72.03%)d 0.00( 0.04%) 0.0000 -0.5282 -0.0188 -0.0003 0.0002 -0.3874 0.0060 0.0005 0.0005 0.7550 -0.0107 0.0007 0.0001 0.0000 0.0000 0.0000 0.0000 0.0091 0.0085 0.0000 0.0000 0.0000 0.0000 0.0066 0.0060 0.0116 0.0007 ( 60.48%) -0.7777* H 14 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0001 0.0010 0.0113 -0.0233 0.0000 71. (0.01473) BD*( 1) C 10- C 11 ( 50.08%) 0.7077* C 10 s( 36.21%)p 1.76( 63.66%)d 0.00( 0.13%) 0.0000 0.6017 -0.0083 0.0013 -0.0007 -0.3894 -0.0418 0.0019 -0.0009 0.6950 -0.0055 0.0110 0.0033 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.0090 0.0000 0.0000 0.0000 0.0000 -0.0180 -0.0040 -0.0248 0.0013 ( 49.92%) -0.7066* C 11 s( 35.79%)p 1.79( 64.10%)d 0.00( 0.11%) 0.0000 0.5980 -0.0189 -0.0007 0.0013 0.3560 0.0292 -0.0065 0.0023 -0.7157 0.0327 -0.0022 0.0027 0.0000 0.0000 0.0000 0.0000 -0.0210 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.0079 -0.0061 -0.0229 0.0010 72. (0.28484) BD*( 2) C 10- C 11 ( 47.86%) 0.6918* C 10 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9995 0.0200 0.0111 0.0027 0.0000 0.0000 -0.0040 0.0017 -0.0188 -0.0040 0.0000 0.0000 0.0000 0.0000 ( 52.14%) -0.7221* C 11 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9996 -0.0128 -0.0140 0.0067 0.0000 0.0000 -0.0199 -0.0016 0.0073 0.0058 0.0000 0.0000 0.0000 0.0000 73. (0.01457) BD*( 1) C 10- H 13 ( 39.42%) 0.6279* C 10 s( 27.78%)p 2.60( 72.19%)d 0.00( 0.04%) 0.0000 -0.5267 -0.0185 -0.0001 0.0000 0.4608 -0.0055 -0.0002 -0.0009 0.7137 -0.0104 0.0009 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0095 -0.0095 0.0000 0.0000 0.0000 0.0000 0.0048 0.0041 0.0123 0.0005 ( 60.58%) -0.7783* H 13 s( 99.93%)p 0.00( 0.07%) -0.9997 0.0003 0.0011 -0.0143 -0.0217 0.0000 74. (0.02101) BD*( 1) C 11- H 12 ( 37.10%) 0.6091* C 11 s( 29.13%)p 2.43( 70.83%)d 0.00( 0.04%) 0.0000 -0.5394 -0.0192 -0.0022 -0.0001 0.8409 0.0089 -0.0037 0.0015 -0.0320 -0.0042 0.0012 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0016 0.0008 0.0000 0.0000 0.0000 0.0000 -0.0114 -0.0080 0.0143 -0.0010 ( 62.90%) -0.7931* H 12 s( 99.92%)p 0.00( 0.08%) -0.9996 0.0014 0.0013 -0.0283 0.0031 0.0000 75. (0.00422) BD*( 1) C 20- H 21 ( 39.88%) 0.6315* C 20 s( 23.13%)p 3.32( 76.77%)d 0.00( 0.09%) 0.0000 -0.4809 -0.0074 0.0010 0.0003 0.8479 0.0004 0.0042 -0.0008 0.2206 -0.0137 -0.0025 0.0006 0.0000 0.0000 0.0000 0.0000 -0.0171 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0183 0.0027 0.0175 0.0011 ( 60.12%) -0.7754* H 21 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0001 0.0001 -0.0230 -0.0042 0.0000 76. (0.00841) BD*( 1) C 20- H 22 ( 39.73%) 0.6303* C 20 s( 23.77%)p 3.20( 76.13%)d 0.00( 0.10%) 0.0000 -0.4875 -0.0059 -0.0002 0.0001 -0.1489 0.0080 0.0027 -0.0004 -0.4895 -0.0055 -0.0041 0.0004 -0.7066 0.0087 -0.0005 0.0007 -0.0038 0.0016 -0.0099 -0.0009 -0.0234 0.0019 0.0051 -0.0010 -0.0166 0.0002 ( 60.27%) -0.7763* H 22 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0015 0.0002 0.0034 0.0126 0.0174 77. (0.00841) BD*( 1) C 20- H 23 ( 39.73%) 0.6303* C 20 s( 23.77%)p 3.20( 76.13%)d 0.00( 0.10%) 0.0000 -0.4875 -0.0059 -0.0002 0.0001 -0.1489 0.0080 0.0027 -0.0004 -0.4895 -0.0055 -0.0041 0.0004 0.7066 -0.0087 0.0005 -0.0007 -0.0038 0.0016 0.0099 0.0009 0.0234 -0.0019 0.0051 -0.0010 -0.0166 0.0002 ( 60.27%) -0.7763* H 23 s( 99.95%)p 0.00( 0.05%) -0.9998 0.0015 0.0002 0.0034 0.0126 -0.0174 78. (0.00289) RY ( 1) C 1 s( 30.95%)p 1.98( 61.13%)d 0.26( 7.93%) 0.0000 0.0020 0.5551 0.0249 -0.0264 0.0152 -0.5851 -0.0798 0.0277 0.0331 0.5003 0.0405 0.0922 0.0000 0.0000 0.0000 0.0000 0.1783 -0.0461 0.0000 0.0000 0.0000 0.0000 -0.1895 0.0204 0.0944 0.0121 79. (0.00165) RY ( 2) C 1 s( 19.81%)p 3.41( 67.56%)d 0.64( 12.63%) 0.0000 0.0130 0.4347 -0.0928 -0.0186 0.0175 -0.1693 0.1186 0.1937 0.0359 -0.7579 -0.1183 0.0732 0.0000 0.0000 0.0000 0.0000 0.3026 0.1256 0.0000 0.0000 0.0000 0.0000 0.0763 -0.0372 0.0786 0.0749 80. (0.00141) RY ( 3) C 1 s( 0.00%)p 1.00( 75.85%)d 0.32( 24.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0283 0.8221 -0.2182 0.1849 0.0000 0.0000 0.2708 0.0888 0.3071 -0.2569 0.0000 0.0000 0.0000 0.0000 81. (0.00101) RY ( 4) C 1 s( 11.68%)p 3.87( 45.25%)d 3.69( 43.07%) 0.0000 0.0021 0.3310 -0.0630 0.0575 0.0072 0.5744 -0.2432 -0.1097 0.0288 0.0455 -0.2054 0.0791 0.0000 0.0000 0.0000 0.0000 0.0338 -0.1873 0.0000 0.0000 0.0000 0.0000 -0.2780 0.3127 0.4263 0.1941 82. (0.00067) RY ( 5) C 1 s( 6.99%)p 8.73( 61.04%)d 4.57( 31.96%) 0.0000 0.0033 -0.1630 0.1967 -0.0682 0.0409 -0.2607 -0.6223 -0.0094 -0.0057 -0.3428 0.1877 -0.0257 0.0000 0.0000 0.0000 0.0000 -0.2707 0.0015 0.0000 0.0000 0.0000 0.0000 -0.4876 -0.0486 0.0556 -0.0566 83. (0.00062) RY ( 6) C 1 s( 0.00%)p 1.00( 17.35%)d 4.76( 82.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 -0.3289 0.1466 0.2093 0.0000 0.0000 0.9051 -0.0311 0.0028 -0.0794 0.0000 0.0000 0.0000 0.0000 84. (0.00025) RY ( 7) C 1 s( 20.88%)p 1.50( 31.34%)d 2.29( 47.77%) 0.0000 0.0029 -0.1114 0.4413 0.0413 -0.0186 0.0189 -0.2842 0.1999 0.0088 0.0548 0.2913 -0.3226 0.0000 0.0000 0.0000 0.0000 0.4086 -0.0349 0.0000 0.0000 0.0000 0.0000 0.4180 0.0643 0.2745 0.2353 85. (0.00009) RY ( 8) C 1 s( 31.95%)p 0.28( 8.95%)d 1.85( 59.10%) 86. (0.00005) RY ( 9) C 1 s( 0.00%)p 1.00( 25.34%)d 2.95( 74.66%) 87. (0.00004) RY (10) C 1 s( 11.05%)p 2.11( 23.36%)d 5.93( 65.58%) 88. (0.00003) RY (11) C 1 s( 0.00%)p 1.00( 12.14%)d 7.23( 87.86%) 89. (0.00001) RY (12) C 1 s( 19.14%)p 2.90( 55.44%)d 1.33( 25.42%) 90. (0.00001) RY (13) C 1 s( 1.38%)p49.34( 68.00%)d22.22( 30.62%) 91. (0.00000) RY (14) C 1 s( 52.82%)p 0.58( 30.39%)d 0.32( 16.79%) 92. (0.00000) RY (15) C 1 s( 9.42%)p 2.68( 25.25%)d 6.94( 65.33%) 93. (0.00000) RY (16) C 1 s( 19.10%)p 0.43( 8.17%)d 3.81( 72.73%) 94. (0.00000) RY (17) C 1 s( 24.67%)p 2.40( 59.31%)d 0.65( 16.02%) 95. (0.00000) RY (18) C 1 s( 0.00%)p 1.00( 39.38%)d 1.54( 60.62%) 96. (0.00000) RY (19) C 1 s( 0.00%)p 1.00( 58.90%)d 0.70( 41.10%) 97. (0.00000) RY (20) C 1 s( 0.00%)p 1.00( 71.16%)d 0.41( 28.84%) 98. (0.00000) RY (21) C 1 s( 30.40%)p 1.58( 48.02%)d 0.71( 21.58%) 99. (0.00000) RY (22) C 1 s( 9.51%)p 0.78( 7.38%)d 8.74( 83.10%) 100. (0.00455) RY ( 1) O 2 s( 22.20%)p 3.20( 71.03%)d 0.30( 6.77%) 0.0000 0.0063 0.4673 -0.0606 -0.0009 -0.0140 -0.1141 0.0244 -0.0018 -0.0138 0.8265 0.1151 -0.0021 0.0000 0.0000 0.0000 0.0000 0.1500 0.0465 0.0000 0.0000 0.0000 0.0000 -0.1434 -0.0599 0.1372 -0.0037 101. (0.00323) RY ( 2) O 2 s( 0.00%)p 1.00( 97.39%)d 0.03( 2.61%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.9835 0.0798 0.0178 0.0000 0.0000 0.0720 0.0313 0.1389 0.0248 0.0000 0.0000 0.0000 0.0000 102. (0.00247) RY ( 3) O 2 s( 1.79%)p53.89( 96.43%)d 0.99( 1.78%) 0.0000 0.0004 0.1256 -0.0460 0.0003 0.0105 0.9747 -0.0791 0.0300 -0.0063 0.0581 0.0600 -0.0068 0.0000 0.0000 0.0000 0.0000 -0.1008 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.0655 0.0574 -0.0029 103. (0.00058) RY ( 4) O 2 s( 41.36%)p 1.36( 56.29%)d 0.06( 2.36%) 0.0000 0.0081 0.6075 -0.2106 0.0068 -0.0054 -0.1071 -0.0569 0.0020 -0.0042 -0.4646 0.5759 -0.0246 0.0000 0.0000 0.0000 0.0000 -0.0541 0.0754 0.0000 0.0000 0.0000 0.0000 -0.0451 0.0665 0.0892 0.0238 104. (0.00039) RY ( 5) O 2 s( 17.36%)p 3.88( 67.37%)d 0.88( 15.27%) 0.0000 0.0039 0.1419 0.3917 -0.0013 0.0172 -0.0156 -0.7978 0.1075 0.0017 -0.0750 -0.1182 -0.0745 0.0000 0.0000 0.0000 0.0000 0.3061 -0.1213 0.0000 0.0000 0.0000 0.0000 -0.1773 0.0813 -0.0725 -0.0324 105. (0.00023) RY ( 6) O 2 s( 20.85%)p 1.31( 27.32%)d 2.49( 51.83%) 0.0000 -0.0156 0.4560 0.0098 -0.0160 -0.0067 -0.0446 -0.0982 -0.0169 -0.0134 -0.0250 -0.4941 0.1277 0.0000 0.0000 0.0000 0.0000 -0.2571 0.2923 0.0000 0.0000 0.0000 0.0000 0.5530 0.0019 -0.2409 0.0540 106. (0.00018) RY ( 7) O 2 s( 25.83%)p 0.84( 21.58%)d 2.04( 52.59%) 0.0000 0.0061 0.2838 0.4216 0.0004 -0.0326 0.0010 0.3126 -0.0197 0.0116 -0.1289 -0.3151 0.0246 0.0000 0.0000 0.0000 0.0000 -0.3821 -0.0514 0.0000 0.0000 0.0000 0.0000 -0.5970 0.1190 0.0658 -0.0484 107. (0.00015) RY ( 8) O 2 s( 0.00%)p 1.00( 26.01%)d 2.84( 73.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 -0.0581 0.5055 -0.0327 0.0000 0.0000 0.6885 0.4049 -0.3078 -0.0847 0.0000 0.0000 0.0000 0.0000 108. (0.00006) RY ( 9) O 2 s( 0.00%)p 1.00( 32.49%)d 2.08( 67.51%) 109. (0.00004) RY (10) O 2 s( 34.69%)p 0.64( 22.32%)d 1.24( 42.99%) 110. (0.00003) RY (11) O 2 s( 19.42%)p 1.21( 23.43%)d 2.94( 57.15%) 111. (0.00002) RY (12) O 2 s( 0.00%)p 1.00( 7.72%)d11.96( 92.28%) 112. (0.00001) RY (13) O 2 s( 12.36%)p 2.85( 35.20%)d 4.24( 52.44%) 113. (0.00000) RY (14) O 2 s( 0.43%)p99.99( 63.13%)d83.84( 36.44%) 114. (0.00000) RY (15) O 2 s( 0.00%)p 1.00( 35.81%)d 1.79( 64.19%) 115. (0.00000) RY (16) O 2 s( 2.72%)p13.74( 37.44%)d21.96( 59.84%) 116. (0.00000) RY (17) O 2 s( 93.76%)p 0.00( 0.37%)d 0.06( 5.86%) 117. (0.00000) RY (18) O 2 s( 0.62%)p99.99( 68.66%)d49.67( 30.72%) 118. (0.00000) RY (19) O 2 s( 0.66%)p 8.70( 5.74%)d99.99( 93.61%) 119. (0.00000) RY (20) O 2 s( 0.00%)p 1.00( 6.15%)d15.25( 93.85%) 120. (0.00000) RY (21) O 2 s( 0.00%)p 1.00( 94.55%)d 0.06( 5.45%) 121. (0.00000) RY (22) O 2 s( 5.96%)p 0.70( 4.16%)d15.08( 89.88%) 122. (0.01736) RY ( 1) C 3 s( 7.71%)p11.92( 91.95%)d 0.04( 0.34%) 0.0000 0.0207 0.2764 0.0163 0.0018 0.0021 -0.0270 -0.0456 -0.0337 -0.0678 0.9538 -0.0041 0.0355 0.0000 0.0000 0.0000 0.0000 -0.0487 0.0100 0.0000 0.0000 0.0000 0.0000 -0.0063 -0.0209 -0.0137 -0.0155 123. (0.00556) RY ( 2) C 3 s( 6.92%)p11.23( 77.75%)d 2.21( 15.32%) 0.0000 0.0223 0.2592 -0.0349 0.0186 -0.0107 0.8794 0.0348 -0.0121 0.0058 -0.0322 -0.0395 0.0110 0.0000 0.0000 0.0000 0.0000 0.3729 0.0125 0.0000 0.0000 0.0000 0.0000 -0.0342 -0.1086 0.0316 0.0087 124. (0.00327) RY ( 3) C 3 s( 3.28%)p 3.83( 12.58%)d25.62( 84.14%) 0.0000 0.0045 0.1585 0.0852 -0.0207 0.0385 0.2673 -0.0868 0.1623 -0.0092 -0.0839 -0.1077 0.0171 0.0000 0.0000 0.0000 0.0000 -0.7600 0.1191 0.0000 0.0000 0.0000 0.0000 -0.4847 0.0530 -0.1087 -0.0069 125. (0.00282) RY ( 4) C 3 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0402 -0.0168 -0.0454 -0.0442 0.0000 0.0000 -0.1196 -0.0536 0.9737 0.1698 0.0000 0.0000 0.0000 0.0000 126. (0.00111) RY ( 5) C 3 s( 0.00%)p 1.00( 11.98%)d 7.35( 88.02%) 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 0.0237 0.2827 0.1560 -0.1221 0.0000 0.0000 0.8738 0.3149 0.1323 -0.0115 0.0000 0.0000 0.0000 0.0000 127. (0.00107) RY ( 6) C 3 s( 10.62%)p 1.82( 19.30%)d 6.60( 70.08%) 0.0000 0.0006 -0.0103 0.3257 0.0030 0.0033 0.1043 0.0417 0.1976 -0.0210 -0.0176 0.3749 0.0085 0.0000 0.0000 0.0000 0.0000 -0.1989 0.3360 0.0000 0.0000 0.0000 0.0000 0.5086 -0.3278 -0.2426 -0.3512 128. (0.00053) RY ( 7) C 3 s( 24.98%)p 1.30( 32.59%)d 1.70( 42.44%) 0.0000 0.0031 0.4499 -0.1889 -0.1079 -0.0153 -0.1606 0.2008 -0.4802 -0.0187 -0.1530 0.0696 -0.0171 0.0000 0.0000 0.0000 0.0000 -0.1571 0.2051 0.0000 0.0000 0.0000 0.0000 0.0373 -0.4967 0.1965 0.2663 129. (0.00052) RY ( 8) C 3 s( 19.65%)p 1.66( 32.70%)d 2.42( 47.64%) 0.0000 -0.0188 0.3654 0.2503 -0.0003 -0.0094 -0.2691 0.3990 0.2204 0.0079 -0.0747 0.0589 -0.1940 0.0000 0.0000 0.0000 0.0000 0.3665 0.1685 0.0000 0.0000 0.0000 0.0000 -0.4600 0.0267 -0.2603 -0.1833 130. (0.00031) RY ( 9) C 3 s( 26.25%)p 2.70( 71.01%)d 0.10( 2.74%) 0.0000 -0.0042 0.3504 0.3737 0.0082 -0.0070 -0.1184 -0.7888 -0.1238 0.0004 -0.1382 0.0425 -0.1938 0.0000 0.0000 0.0000 0.0000 0.1348 -0.0893 0.0000 0.0000 0.0000 0.0000 -0.0183 -0.0092 0.0257 -0.0118 131. (0.00014) RY (10) C 3 s( 23.09%)p 1.77( 40.80%)d 1.56( 36.10%) 0.0000 0.0025 -0.1802 0.4354 -0.0941 -0.0011 0.0706 0.2138 -0.5246 0.0082 0.0269 -0.2852 -0.0038 0.0000 0.0000 0.0000 0.0000 -0.0761 -0.4422 0.0000 0.0000 0.0000 0.0000 -0.0452 -0.1811 -0.2471 -0.2527 132. (0.00013) RY (11) C 3 s( 0.00%)p 1.00( 83.28%)d 0.20( 16.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 -0.7067 0.5512 0.1711 0.0000 0.0000 0.0320 0.3452 0.0070 0.2168 0.0000 0.0000 0.0000 0.0000 133. (0.00004) RY (12) C 3 s( 30.41%)p 0.84( 25.45%)d 1.45( 44.15%) 134. (0.00003) RY (13) C 3 s( 0.00%)p 1.00( 53.35%)d 0.87( 46.65%) 135. (0.00002) RY (14) C 3 s( 6.19%)p 9.78( 60.55%)d 5.37( 33.26%) 136. (0.00001) RY (15) C 3 s( 20.34%)p 1.78( 36.24%)d 2.14( 43.43%) 137. (0.00001) RY (16) C 3 s( 0.00%)p 1.00( 47.86%)d 1.09( 52.14%) 138. (0.00001) RY (17) C 3 s( 7.66%)p 3.46( 26.52%)d 8.60( 65.83%) 139. (0.00000) RY (18) C 3 s( 21.21%)p 2.74( 58.08%)d 0.98( 20.70%) 140. (0.00000) RY (19) C 3 s( 69.73%)p 0.06( 4.46%)d 0.37( 25.81%) 141. (0.00000) RY (20) C 3 s( 21.99%)p 0.47( 10.35%)d 3.08( 67.66%) 142. (0.00000) RY (21) C 3 s( 0.00%)p 1.00( 48.75%)d 1.05( 51.25%) 143. (0.00000) RY (22) C 3 s( 0.00%)p 1.00( 54.39%)d 0.84( 45.61%) 144. (0.00631) RY ( 1) C 4 s( 1.14%)p77.29( 88.48%)d 9.07( 10.38%) 0.0000 0.0104 0.1064 -0.0036 -0.0056 -0.0998 -0.0027 -0.0080 -0.0119 0.9322 -0.0660 0.0355 0.0000 0.0000 0.0000 0.0000 -0.0488 -0.0463 0.0000 0.0000 0.0000 0.0000 0.2161 -0.2216 -0.0490 0.0325 145. (0.00234) RY ( 2) C 4 s( 0.26%)p99.99( 94.53%)d20.35( 5.22%) 0.0000 0.0069 0.0501 -0.0026 0.0349 0.9569 -0.0860 -0.0805 -0.0082 0.0968 0.0281 0.0661 0.0000 0.0000 0.0000 0.0000 0.1772 -0.1412 0.0000 0.0000 0.0000 0.0000 -0.0103 -0.0163 -0.0014 -0.0216 146. (0.00166) RY ( 3) C 4 s( 0.00%)p 1.00( 88.00%)d 0.14( 12.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0148 0.9045 0.2437 0.0488 0.0000 0.0000 -0.0277 0.0512 0.3320 -0.0796 0.0000 0.0000 0.0000 0.0000 147. (0.00082) RY ( 4) C 4 s( 59.18%)p 0.47( 28.01%)d 0.22( 12.82%) 0.0000 -0.0102 0.7691 0.0133 0.0087 0.0162 0.4668 -0.0612 -0.0116 -0.1064 -0.2072 0.0610 0.0000 0.0000 0.0000 0.0000 0.0989 0.1492 0.0000 0.0000 0.0000 0.0000 0.0160 0.0266 -0.2687 0.1515 148. (0.00034) RY ( 5) C 4 s( 15.29%)p 2.07( 31.60%)d 3.48( 53.12%) 0.0000 -0.0039 0.3889 -0.0403 -0.0045 -0.0996 -0.4927 -0.0433 0.0077 -0.2400 0.0508 0.0337 0.0000 0.0000 0.0000 0.0000 0.0212 -0.3479 0.0000 0.0000 0.0000 0.0000 0.6030 -0.1590 0.1417 -0.0267 149. (0.00023) RY ( 6) C 4 s( 0.88%)p53.48( 46.88%)d59.59( 52.24%) 0.0000 0.0036 -0.0533 0.0769 -0.0012 -0.0623 0.2832 0.5855 -0.0034 -0.0265 -0.2010 -0.0286 0.0000 0.0000 0.0000 0.0000 0.2972 -0.6190 0.0000 0.0000 0.0000 0.0000 -0.1232 -0.1596 0.1009 -0.0116 150. (0.00019) RY ( 7) C 4 s( 0.00%)p 1.00( 4.93%)d19.29( 95.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0147 0.1653 -0.1296 0.0703 0.0000 0.0000 0.8474 0.3382 -0.3142 0.1396 0.0000 0.0000 0.0000 0.0000 151. (0.00013) RY ( 8) C 4 s( 2.46%)p14.88( 36.67%)d24.70( 60.87%) 0.0000 0.0010 0.1397 0.0715 -0.0046 -0.1782 -0.2942 -0.4948 -0.0143 0.0461 0.0209 0.0273 0.0000 0.0000 0.0000 0.0000 0.1548 -0.4108 0.0000 0.0000 0.0000 0.0000 -0.5960 -0.1113 -0.2016 0.0877 152. (0.00011) RY ( 9) C 4 s( 0.00%)p 1.00( 15.60%)d 5.41( 84.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0036 -0.3165 0.1930 -0.1362 0.0000 0.0000 0.1128 0.6368 0.5804 -0.2982 0.0000 0.0000 0.0000 0.0000 153. (0.00007) RY (10) C 4 s( 11.43%)p 3.01( 34.47%)d 4.73( 54.10%) 154. (0.00003) RY (11) C 4 s( 10.35%)p 1.48( 15.28%)d 7.19( 74.37%) 155. (0.00002) RY (12) C 4 s( 0.21%)p99.99( 57.98%)d99.99( 41.81%) 156. (0.00002) RY (13) C 4 s( 0.35%)p99.99( 37.39%)d99.99( 62.27%) 157. (0.00001) RY (14) C 4 s( 0.00%)p 1.00( 63.72%)d 0.57( 36.28%) 158. (0.00001) RY (15) C 4 s( 0.46%)p99.99( 60.08%)d86.53( 39.47%) 159. (0.00001) RY (16) C 4 s( 1.50%)p42.42( 63.43%)d23.46( 35.08%) 160. (0.00001) RY (17) C 4 s( 0.00%)p 1.00( 34.70%)d 1.88( 65.30%) 161. (0.00000) RY (18) C 4 s( 7.94%)p 0.55( 4.37%)d11.04( 87.69%) 162. (0.00000) RY (19) C 4 s( 88.76%)p 0.01( 0.99%)d 0.12( 10.25%) 163. (0.00000) RY (20) C 4 s( 0.00%)p 1.00( 89.96%)d 0.11( 10.04%) 164. (0.00000) RY (21) C 4 s( 0.00%)p 1.00( 3.11%)d31.12( 96.89%) 165. (0.00898) RY ( 1) C 5 s( 2.73%)p33.20( 90.71%)d 2.40( 6.56%) 0.0000 0.0017 0.1652 0.0047 0.0043 -0.0172 0.7604 0.0004 0.0298 -0.0165 0.5708 -0.0350 0.0208 0.0000 0.0000 0.0000 0.0000 -0.1403 0.2106 0.0000 0.0000 0.0000 0.0000 -0.0062 -0.0320 -0.0168 -0.0148 166. (0.00136) RY ( 2) C 5 s( 0.14%)p99.99( 78.67%)d99.99( 21.20%) 0.0000 -0.0147 0.0299 -0.0091 0.0130 0.0152 0.5633 0.1433 -0.1348 -0.0119 -0.6385 0.1457 0.0386 0.0000 0.0000 0.0000 0.0000 0.2064 -0.0756 0.0000 0.0000 0.0000 0.0000 0.0978 0.3552 0.1490 0.0757 167. (0.00101) RY ( 3) C 5 s( 0.00%)p 1.00( 39.59%)d 1.53( 60.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0259 0.6037 0.1722 0.0336 0.0000 0.0000 -0.4697 -0.1087 0.6006 0.1044 0.0000 0.0000 0.0000 0.0000 168. (0.00034) RY ( 4) C 5 s( 9.85%)p 3.80( 37.44%)d 5.35( 52.71%) 0.0000 0.0204 0.3059 0.0587 -0.0335 -0.0286 -0.0375 -0.0970 0.4236 -0.0060 0.1933 -0.2613 -0.2786 0.0000 0.0000 0.0000 0.0000 0.6089 -0.2482 0.0000 0.0000 0.0000 0.0000 0.0018 0.2124 0.2117 0.0697 169. (0.00033) RY ( 5) C 5 s( 0.22%)p85.30( 18.84%)d99.99( 80.94%) 0.0000 0.0035 -0.0217 -0.0147 0.0388 -0.0081 0.0947 0.3188 -0.1323 -0.0016 -0.0201 0.0606 0.2368 0.0000 0.0000 0.0000 0.0000 0.4696 -0.0539 0.0000 0.0000 0.0000 0.0000 -0.4911 -0.5850 0.0508 -0.0036 170. (0.00023) RY ( 6) C 5 s( 52.13%)p 0.23( 12.23%)d 0.68( 35.64%) 0.0000 0.0098 0.7083 -0.1334 -0.0404 -0.0200 -0.1221 0.2007 0.1272 -0.0003 -0.2095 -0.0732 0.0357 0.0000 0.0000 0.0000 0.0000 -0.3692 0.1899 0.0000 0.0000 0.0000 0.0000 -0.1035 -0.1490 0.3398 0.1887 171. (0.00020) RY ( 7) C 5 s( 12.56%)p 1.22( 15.34%)d 5.74( 72.10%) 0.0000 -0.0137 0.2585 0.2408 0.0253 -0.0198 -0.0417 0.0823 0.2035 0.0132 0.0131 0.2557 0.1932 0.0000 0.0000 0.0000 0.0000 -0.1287 -0.1904 0.0000 0.0000 0.0000 0.0000 -0.5219 0.3989 -0.4309 -0.2259 172. (0.00018) RY ( 8) C 5 s( 0.00%)p 1.00( 35.60%)d 1.81( 64.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 0.5345 0.2651 -0.0004 0.0000 0.0000 0.7662 -0.1488 -0.0085 -0.1861 0.0000 0.0000 0.0000 0.0000 173. (0.00014) RY ( 9) C 5 s( 0.00%)p 1.00( 35.54%)d 1.81( 64.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 -0.5460 0.1887 -0.1473 0.0000 0.0000 0.2297 -0.4918 0.5914 0.0130 0.0000 0.0000 0.0000 0.0000 174. (0.00006) RY (10) C 5 s( 18.53%)p 1.33( 24.56%)d 3.07( 56.91%) 175. (0.00005) RY (11) C 5 s( 10.40%)p 6.90( 71.71%)d 1.72( 17.90%) 176. (0.00002) RY (12) C 5 s( 34.52%)p 1.47( 50.91%)d 0.42( 14.57%) 177. (0.00002) RY (13) C 5 s( 5.68%)p 4.83( 27.46%)d11.76( 66.86%) 178. (0.00001) RY (14) C 5 s( 0.00%)p 1.00( 9.70%)d 9.31( 90.30%) 179. (0.00001) RY (15) C 5 s( 46.58%)p 0.53( 24.66%)d 0.62( 28.76%) 180. (0.00001) RY (16) C 5 s( 52.64%)p 0.70( 36.65%)d 0.20( 10.71%) 181. (0.00000) RY (17) C 5 s( 22.67%)p 2.07( 46.89%)d 1.34( 30.45%) 182. (0.00000) RY (18) C 5 s( 23.28%)p 2.52( 58.77%)d 0.77( 17.95%) 183. (0.00000) RY (19) C 5 s( 0.00%)p 1.00( 79.57%)d 0.26( 20.43%) 184. (0.00000) RY (20) C 5 s( 8.07%)p 0.67( 5.41%)d10.72( 86.52%) 185. (0.00000) RY (21) C 5 s( 0.00%)p 1.00( 79.79%)d 0.25( 20.21%) 186. (0.00000) RY (22) C 5 s( 0.00%)p 1.00( 20.26%)d 3.94( 79.74%) 187. (0.00804) RY ( 1) C 6 s( 1.55%)p58.58( 90.81%)d 4.93( 7.64%) 0.0000 -0.0086 0.1176 0.0398 -0.0026 -0.0025 0.7328 0.0310 -0.0070 0.0177 -0.6027 -0.0813 0.0064 0.0000 0.0000 0.0000 0.0000 -0.0533 0.0874 0.0000 0.0000 0.0000 0.0000 -0.1447 0.2070 0.0435 -0.0138 188. (0.00417) RY ( 2) C 6 s( 3.30%)p24.41( 80.45%)d 4.93( 16.26%) 0.0000 -0.0021 -0.1193 0.1366 -0.0081 0.0110 0.5515 -0.0756 -0.0136 -0.0028 0.6634 -0.2255 -0.0576 0.0000 0.0000 0.0000 0.0000 0.1806 -0.2848 0.0000 0.0000 0.0000 0.0000 -0.1135 0.0714 -0.1659 0.0579 189. (0.00104) RY ( 3) C 6 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.9066 0.2727 0.0701 0.0000 0.0000 0.0281 -0.0066 -0.1293 -0.2851 0.0000 0.0000 0.0000 0.0000 190. (0.00073) RY ( 4) C 6 s( 18.44%)p 0.76( 13.96%)d 3.66( 67.59%) 0.0000 0.0039 0.4271 0.0444 -0.0078 -0.0065 -0.0811 0.1483 -0.0208 0.0016 -0.1815 -0.1830 -0.2101 0.0000 0.0000 0.0000 0.0000 0.6707 -0.3565 0.0000 0.0000 0.0000 0.0000 0.2880 -0.0770 0.0800 -0.0612 191. (0.00054) RY ( 5) C 6 s( 6.95%)p 6.74( 46.82%)d 6.65( 46.23%) 0.0000 -0.0062 0.0356 0.2603 -0.0202 -0.0039 -0.3049 0.4439 -0.1974 -0.0048 -0.0716 -0.3570 -0.0818 0.0000 0.0000 0.0000 0.0000 -0.0314 -0.0416 0.0000 0.0000 0.0000 0.0000 -0.5962 0.2319 -0.2139 0.0678 192. (0.00051) RY ( 6) C 6 s( 0.00%)p 1.00( 1.81%)d54.35( 98.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0141 -0.0052 0.1185 0.0617 0.0000 0.0000 0.7988 0.5604 0.1207 0.1231 0.0000 0.0000 0.0000 0.0000 193. (0.00040) RY ( 7) C 6 s( 25.76%)p 1.72( 44.40%)d 1.16( 29.84%) 0.0000 0.0036 0.4545 0.2256 0.0110 0.0075 0.0110 -0.0827 0.2643 0.0058 0.1434 -0.5619 0.1758 0.0000 0.0000 0.0000 0.0000 -0.2285 0.3739 0.0000 0.0000 0.0000 0.0000 0.1011 -0.2949 0.0861 -0.0422 194. (0.00039) RY ( 8) C 6 s( 0.00%)p 1.00( 10.29%)d 8.72( 89.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 0.1398 0.2524 0.1400 0.0000 0.0000 -0.2597 0.0513 0.8569 0.3046 0.0000 0.0000 0.0000 0.0000 195. (0.00025) RY ( 9) C 6 s( 21.24%)p 1.57( 33.30%)d 2.14( 45.46%) 0.0000 -0.0120 -0.3241 0.3248 0.0417 -0.0001 0.1401 0.5349 0.0520 0.0015 -0.1115 0.0816 0.0740 0.0000 0.0000 0.0000 0.0000 -0.0294 0.0339 0.0000 0.0000 0.0000 0.0000 0.3477 -0.4459 -0.3434 0.1219 196. (0.00013) RY (10) C 6 s( 19.82%)p 1.21( 24.01%)d 2.83( 56.17%) 0.0000 -0.0154 0.4404 0.0512 0.0373 -0.0024 0.0238 -0.0316 0.1070 0.0074 0.1324 0.4105 -0.2024 0.0000 0.0000 0.0000 0.0000 0.1284 0.4013 0.0000 0.0000 0.0000 0.0000 0.0093 0.2140 -0.5645 0.1402 197. (0.00009) RY (11) C 6 s( 7.78%)p 7.50( 58.32%)d 4.36( 33.90%) 198. (0.00005) RY (12) C 6 s( 32.98%)p 0.87( 28.56%)d 1.17( 38.47%) 199. (0.00004) RY (13) C 6 s( 23.35%)p 0.72( 16.93%)d 2.56( 59.73%) 200. (0.00002) RY (14) C 6 s( 22.93%)p 1.39( 31.96%)d 1.97( 45.11%) 201. (0.00001) RY (15) C 6 s( 58.64%)p 0.31( 18.03%)d 0.40( 23.33%) 202. (0.00001) RY (16) C 6 s( 0.00%)p 1.00( 80.56%)d 0.24( 19.44%) 203. (0.00000) RY (17) C 6 s( 25.08%)p 2.14( 53.72%)d 0.84( 21.19%) 204. (0.00000) RY (18) C 6 s( 0.00%)p 1.00( 5.72%)d16.47( 94.28%) 205. (0.00000) RY (19) C 6 s( 18.89%)p 2.18( 41.20%)d 2.11( 39.90%) 206. (0.00000) RY (20) C 6 s( 13.41%)p 1.31( 17.61%)d 5.15( 68.99%) 207. (0.00000) RY (21) C 6 s( 0.00%)p 1.00( 14.58%)d 5.86( 85.42%) 208. (0.00000) RY (22) C 6 s( 0.00%)p 1.00( 96.95%)d 0.03( 3.05%) 209. (0.00623) RY ( 1) C 7 s( 0.58%)p99.99( 88.55%)d18.68( 10.87%) 0.0000 0.0199 0.0671 0.0293 0.0075 -0.0126 -0.3758 0.0551 0.0088 -0.0225 -0.8600 0.0094 0.0283 0.0000 0.0000 0.0000 0.0000 -0.1639 0.2485 0.0000 0.0000 0.0000 0.0000 0.0705 -0.1207 -0.0201 0.0091 210. (0.00172) RY ( 2) C 7 s( 1.83%)p46.77( 85.53%)d 6.91( 12.64%) 0.0000 -0.0100 0.1310 -0.0316 0.0054 -0.0287 0.8029 -0.1924 0.0683 0.0142 -0.3847 0.0948 -0.1047 0.0000 0.0000 0.0000 0.0000 0.0018 0.0789 0.0000 0.0000 0.0000 0.0000 -0.1625 0.2340 0.1808 -0.0798 211. (0.00116) RY ( 3) C 7 s( 0.00%)p 1.00( 77.48%)d 0.29( 22.52%) 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 0.0033 0.7824 0.3920 -0.0953 0.0000 0.0000 -0.4351 -0.0692 -0.1173 0.1315 0.0000 0.0000 0.0000 0.0000 212. (0.00071) RY ( 4) C 7 s( 31.51%)p 0.32( 10.04%)d 1.86( 58.46%) 0.0000 0.0018 0.5492 -0.1052 -0.0488 0.0007 0.1064 0.1674 -0.0569 -0.0032 0.2282 -0.0090 0.0748 0.0000 0.0000 0.0000 0.0000 -0.6658 0.2128 0.0000 0.0000 0.0000 0.0000 0.2455 -0.1294 0.1141 -0.0768 213. (0.00055) RY ( 5) C 7 s( 0.00%)p 1.00( 16.34%)d 5.12( 83.66%) 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 0.0094 0.3561 -0.1684 -0.0906 0.0000 0.0000 0.5707 0.3382 -0.6091 -0.1597 0.0000 0.0000 0.0000 0.0000 214. (0.00039) RY ( 6) C 7 s( 24.63%)p 1.81( 44.56%)d 1.25( 30.81%) 0.0000 0.0158 0.4925 0.0383 0.0447 0.0099 -0.2715 -0.1935 -0.3545 -0.0270 0.0179 0.3008 0.3422 0.0000 0.0000 0.0000 0.0000 0.2764 -0.0496 0.0000 0.0000 0.0000 0.0000 -0.1353 0.4030 0.2041 -0.0831 215. (0.00019) RY ( 7) C 7 s( 5.13%)p 7.81( 40.13%)d10.66( 54.74%) 0.0000 0.0046 0.2133 0.0313 0.0697 0.0171 -0.0045 -0.2321 0.5305 -0.0175 0.0085 0.2549 -0.0167 0.0000 0.0000 0.0000 0.0000 0.3285 -0.0539 0.0000 0.0000 0.0000 0.0000 0.6296 -0.1730 0.0901 -0.0458 216. (0.00014) RY ( 8) C 7 s( 3.69%)p 8.94( 32.98%)d17.17( 63.33%) 0.0000 0.0254 0.1281 0.1380 0.0283 -0.0146 0.0515 0.4875 -0.1880 -0.0079 -0.0419 0.0124 -0.2279 0.0000 0.0000 0.0000 0.0000 0.3031 -0.1366 0.0000 0.0000 0.0000 0.0000 -0.1066 -0.4484 0.5317 -0.1663 217. (0.00007) RY ( 9) C 7 s( 0.00%)p 1.00( 41.66%)d 1.40( 58.34%) 218. (0.00004) RY (10) C 7 s( 7.16%)p 5.47( 39.20%)d 7.49( 53.64%) 219. (0.00003) RY (11) C 7 s( 37.77%)p 1.12( 42.40%)d 0.53( 19.84%) 220. (0.00001) RY (12) C 7 s( 8.33%)p 7.47( 62.26%)d 3.53( 29.41%) 221. (0.00001) RY (13) C 7 s( 27.15%)p 0.69( 18.80%)d 1.99( 54.05%) 222. (0.00001) RY (14) C 7 s( 36.76%)p 1.24( 45.75%)d 0.48( 17.49%) 223. (0.00001) RY (15) C 7 s( 32.58%)p 0.85( 27.76%)d 1.22( 39.66%) 224. (0.00000) RY (16) C 7 s( 65.73%)p 0.23( 14.91%)d 0.29( 19.36%) 225. (0.00000) RY (17) C 7 s( 0.00%)p 1.00( 45.57%)d 1.19( 54.43%) 226. (0.00000) RY (18) C 7 s( 0.00%)p 1.00( 54.95%)d 0.82( 45.05%) 227. (0.00000) RY (19) C 7 s( 0.00%)p 1.00( 47.88%)d 1.09( 52.12%) 228. (0.00000) RY (20) C 7 s( 0.00%)p 1.00( 16.14%)d 5.19( 83.86%) 229. (0.00000) RY (21) C 7 s( 10.72%)p 2.94( 31.53%)d 5.39( 57.75%) 230. (0.00000) RY (22) C 7 s( 6.59%)p 2.38( 15.72%)d11.78( 77.68%) 231. (0.00623) RY ( 1) C 8 s( 0.11%)p99.99( 85.98%)d99.99( 13.90%) 0.0000 0.0232 0.0166 0.0179 -0.0042 -0.0295 -0.9252 0.0159 0.0502 0.0025 0.0008 -0.0019 -0.0122 0.0000 0.0000 0.0000 0.0000 0.0061 0.0184 0.0000 0.0000 0.0000 0.0000 -0.2154 0.2968 -0.0567 0.0310 232. (0.00150) RY ( 2) C 8 s( 0.39%)p99.99( 97.73%)d 4.75( 1.87%) 0.0000 -0.0011 0.0467 0.0420 -0.0006 0.0001 -0.0216 -0.0172 -0.0080 0.0435 -0.9258 0.2663 -0.2156 0.0000 0.0000 0.0000 0.0000 0.0189 0.1164 0.0000 0.0000 0.0000 0.0000 0.0559 -0.0397 0.0112 -0.0029 233. (0.00101) RY ( 3) C 8 s( 0.00%)p 1.00( 82.98%)d 0.21( 17.02%) 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 0.0129 0.8277 0.3687 -0.0927 0.0000 0.0000 -0.3980 0.1031 -0.0196 -0.0272 0.0000 0.0000 0.0000 0.0000 234. (0.00051) RY ( 4) C 8 s( 37.37%)p 0.19( 7.17%)d 1.48( 55.46%) 0.0000 0.0005 0.6093 -0.0497 -0.0024 -0.0034 0.2389 0.0533 0.0913 0.0000 -0.0475 -0.0341 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0181 -0.0633 0.0000 0.0000 0.0000 0.0000 -0.6896 0.2306 0.1227 -0.0805 235. (0.00041) RY ( 5) C 8 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0093 0.0584 0.0472 -0.0106 0.0000 0.0000 0.0857 -0.0114 0.8072 0.5789 0.0000 0.0000 0.0000 0.0000 236. (0.00032) RY ( 6) C 8 s( 1.18%)p25.72( 30.32%)d58.10( 68.50%) 0.0000 0.0024 0.1026 -0.0344 0.0081 -0.0028 -0.0062 -0.0108 0.0513 -0.0066 0.1296 0.3800 0.3731 0.0000 0.0000 0.0000 0.0000 0.3337 0.7509 0.0000 0.0000 0.0000 0.0000 -0.0084 -0.0559 0.0674 -0.0445 237. (0.00009) RY ( 7) C 8 s( 9.74%)p 1.48( 14.44%)d 7.79( 75.82%) 238. (0.00005) RY ( 8) C 8 s( 26.05%)p 1.46( 38.16%)d 1.37( 35.79%) 239. (0.00004) RY ( 9) C 8 s( 17.15%)p 3.39( 58.04%)d 1.45( 24.82%) 240. (0.00001) RY (10) C 8 s( 63.32%)p 0.23( 14.72%)d 0.35( 21.96%) 241. (0.00001) RY (11) C 8 s( 4.08%)p16.79( 68.44%)d 6.74( 27.48%) 242. (0.00001) RY (12) C 8 s( 14.24%)p 2.15( 30.60%)d 3.87( 55.16%) 243. (0.00001) RY (13) C 8 s( 0.00%)p 1.00( 16.67%)d 5.00( 83.33%) 244. (0.00001) RY (14) C 8 s( 20.97%)p 0.47( 9.85%)d 3.30( 69.18%) 245. (0.00000) RY (15) C 8 s( 7.68%)p 6.86( 52.74%)d 5.15( 39.58%) 246. (0.00000) RY (16) C 8 s( 0.00%)p 1.00( 86.60%)d 0.15( 13.40%) 247. (0.00000) RY (17) C 8 s( 4.83%)p10.81( 52.24%)d 8.89( 42.93%) 248. (0.00000) RY (18) C 8 s( 0.00%)p 1.00( 69.05%)d 0.45( 30.95%) 249. (0.00000) RY (19) C 8 s( 0.00%)p 1.00( 30.85%)d 2.24( 69.15%) 250. (0.00000) RY (20) C 8 s( 0.00%)p 1.00( 13.30%)d 6.52( 86.70%) 251. (0.00000) RY (21) C 8 s( 60.46%)p 0.25( 15.11%)d 0.40( 24.43%) 252. (0.00000) RY (22) C 8 s( 32.58%)p 0.75( 24.58%)d 1.32( 42.84%) 253. (0.00611) RY ( 1) C 9 s( 0.13%)p99.99( 85.89%)d99.99( 13.98%) 0.0000 -0.0217 0.0285 -0.0059 0.0050 0.0131 0.4233 -0.0044 -0.0262 -0.0249 -0.8213 0.0341 0.0487 0.0000 0.0000 0.0000 0.0000 -0.1715 0.2414 0.0000 0.0000 0.0000 0.0000 -0.1228 0.1729 0.0761 -0.0369 254. (0.00146) RY ( 2) C 9 s( 0.12%)p99.99( 97.51%)d19.33( 2.36%) 0.0000 0.0003 0.0233 0.0242 -0.0097 -0.0404 0.8240 -0.2499 0.1996 -0.0210 0.4156 -0.0902 0.1050 0.0000 0.0000 0.0000 0.0000 0.0588 -0.0840 0.0000 0.0000 0.0000 0.0000 -0.0410 0.1061 0.0119 -0.0052 255. (0.00111) RY ( 3) C 9 s( 0.00%)p 1.00( 82.78%)d 0.21( 17.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0118 0.8345 0.3465 -0.1060 0.0000 0.0000 -0.1071 0.0802 0.3880 -0.0612 0.0000 0.0000 0.0000 0.0000 256. (0.00052) RY ( 4) C 9 s( 32.05%)p 0.18( 5.88%)d 1.94( 62.07%) 0.0000 0.0029 0.5642 -0.0386 0.0253 0.0004 0.0639 0.0049 0.0076 0.0031 -0.2117 -0.0603 -0.0786 0.0000 0.0000 0.0000 0.0000 0.5979 -0.2152 0.0000 0.0000 0.0000 0.0000 0.4154 -0.1178 0.1507 -0.0879 257. (0.00042) RY ( 5) C 9 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 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 -0.0085 -0.0599 -0.0342 0.0060 0.0000 0.0000 0.7639 0.4972 0.3105 0.2605 0.0000 0.0000 0.0000 0.0000 258. (0.00038) RY ( 6) C 9 s( 0.07%)p99.99( 36.24%)d99.99( 63.69%) 0.0000 -0.0004 -0.0076 0.0249 -0.0001 0.0060 -0.1670 -0.4241 -0.2904 0.0044 -0.0737 -0.1990 -0.1586 0.0000 0.0000 0.0000 0.0000 0.1651 -0.4019 0.0000 0.0000 0.0000 0.0000 -0.3264 0.5845 -0.0016 0.0051 259. (0.00008) RY ( 7) C 9 s( 9.53%)p 1.83( 17.44%)d 7.66( 73.03%) 260. (0.00004) RY ( 8) C 9 s( 50.42%)p 0.34( 16.99%)d 0.65( 32.59%) 261. (0.00003) RY ( 9) C 9 s( 4.50%)p19.80( 89.03%)d 1.44( 6.47%) 262. (0.00002) RY (10) C 9 s( 25.11%)p 1.73( 43.39%)d 1.25( 31.50%) 263. (0.00001) RY (11) C 9 s( 3.72%)p 5.94( 22.09%)d19.93( 74.18%) 264. (0.00001) RY (12) C 9 s( 54.50%)p 0.15( 8.30%)d 0.68( 37.21%) 265. (0.00000) RY (13) C 9 s( 0.00%)p 1.00( 78.34%)d 0.28( 21.66%) 266. (0.00000) RY (14) C 9 s( 4.65%)p10.40( 48.40%)d10.09( 46.94%) 267. (0.00000) RY (15) C 9 s( 0.00%)p 1.00( 67.10%)d 0.49( 32.90%) 268. (0.00000) RY (16) C 9 s( 25.97%)p 0.79( 20.44%)d 2.06( 53.59%) 269. (0.00000) RY (17) C 9 s( 85.44%)p 0.05( 4.39%)d 0.12( 10.17%) 270. (0.00000) RY (18) C 9 s( 2.26%)p27.67( 62.61%)d15.52( 35.12%) 271. (0.00000) RY (19) C 9 s( 0.00%)p 1.00( 39.95%)d 1.50( 60.05%) 272. (0.00000) RY (20) C 9 s( 0.00%)p 1.00( 23.87%)d 3.19( 76.13%) 273. (0.00000) RY (21) C 9 s( 0.00%)p 1.00( 7.52%)d12.30( 92.48%) 274. (0.00000) RY (22) C 9 s( 1.69%)p24.64( 41.55%)d33.65( 56.76%) 275. (0.00621) RY ( 1) C 10 s( 0.07%)p99.99( 85.50%)d99.99( 14.43%) 0.0000 0.0221 0.0064 0.0079 -0.0105 0.0150 0.5049 0.0366 -0.0168 0.0242 0.7702 -0.0386 -0.0542 0.0000 0.0000 0.0000 0.0000 -0.2118 0.2721 0.0000 0.0000 0.0000 0.0000 0.0770 -0.1129 -0.0739 0.0361 276. (0.00147) RY ( 2) C 10 s( 0.05%)p99.99( 97.73%)d49.07( 2.22%) 0.0000 -0.0013 -0.0062 0.0176 0.0101 -0.0380 0.7962 -0.1769 0.1870 0.0231 -0.4873 0.1526 -0.1198 0.0000 0.0000 0.0000 0.0000 0.0696 -0.0663 0.0000 0.0000 0.0000 0.0000 0.0269 -0.1105 -0.0055 0.0040 277. (0.00089) RY ( 3) C 10 s( 0.00%)p 1.00( 82.51%)d 0.21( 17.49%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.8208 0.3756 -0.1009 0.0000 0.0000 0.2363 -0.0236 0.3319 -0.0910 0.0000 0.0000 0.0000 0.0000 278. (0.00055) RY ( 4) C 10 s( 37.16%)p 0.18( 6.77%)d 1.51( 56.07%) 0.0000 0.0005 0.6095 -0.0116 0.0002 0.0025 -0.0869 -0.0193 -0.0640 0.0014 -0.2273 -0.0088 -0.0628 0.0000 0.0000 0.0000 0.0000 -0.6397 0.1838 0.0000 0.0000 0.0000 0.0000 0.2817 -0.1356 0.1190 -0.0763 279. (0.00042) RY ( 5) C 10 s( 0.00%)p 1.00( 5.02%)d18.90( 94.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 0.1009 -0.1974 -0.0319 0.0000 0.0000 0.6461 0.4547 -0.5249 -0.2237 0.0000 0.0000 0.0000 0.0000 280. (0.00034) RY ( 6) C 10 s( 1.60%)p14.74( 23.56%)d46.82( 74.84%) 0.0000 0.0016 0.1210 -0.0365 -0.0002 0.0058 -0.0585 -0.1368 -0.3084 0.0023 0.1252 0.2611 0.1857 0.0000 0.0000 0.0000 0.0000 0.2837 -0.3188 0.0000 0.0000 0.0000 0.0000 0.2998 -0.6898 0.0209 -0.0052 281. (0.00009) RY ( 7) C 10 s( 1.12%)p18.06( 20.19%)d70.40( 78.69%) 282. (0.00004) RY ( 8) C 10 s( 16.97%)p 3.18( 53.99%)d 1.71( 29.04%) 283. (0.00004) RY ( 9) C 10 s( 31.14%)p 1.44( 44.73%)d 0.77( 24.13%) 284. (0.00002) RY (10) C 10 s( 57.70%)p 0.63( 36.52%)d 0.10( 5.78%) 285. (0.00001) RY (11) C 10 s( 9.90%)p 3.98( 39.38%)d 5.12( 50.72%) 286. (0.00001) RY (12) C 10 s( 0.00%)p 1.00( 18.81%)d 4.32( 81.19%) 287. (0.00001) RY (13) C 10 s( 36.52%)p 0.51( 18.46%)d 1.23( 45.02%) 288. (0.00001) RY (14) C 10 s( 12.02%)p 3.36( 40.41%)d 3.96( 47.57%) 289. (0.00000) RY (15) C 10 s( 33.06%)p 1.29( 42.68%)d 0.73( 24.26%) 290. (0.00000) RY (16) C 10 s( 32.11%)p 0.88( 28.23%)d 1.24( 39.66%) 291. (0.00000) RY (17) C 10 s( 0.00%)p 1.00( 73.83%)d 0.35( 26.17%) 292. (0.00000) RY (18) C 10 s( 17.61%)p 1.16( 20.41%)d 3.52( 61.97%) 293. (0.00000) RY (19) C 10 s( 0.00%)p 1.00( 20.78%)d 3.81( 79.22%) 294. (0.00000) RY (20) C 10 s( 0.00%)p 1.00( 4.18%)d22.91( 95.82%) 295. (0.00000) RY (21) C 10 s( 0.00%)p 1.00( 94.90%)d 0.05( 5.10%) 296. (0.00000) RY (22) C 10 s( 13.12%)p 3.17( 41.57%)d 3.45( 45.31%) 297. (0.00589) RY ( 1) C 11 s( 0.50%)p99.99( 88.01%)d23.03( 11.49%) 0.0000 0.0217 0.0404 0.0535 0.0051 0.0261 -0.9309 0.0184 -0.0449 -0.0034 0.0719 0.0722 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0064 -0.0410 0.0000 0.0000 0.0000 0.0000 -0.1864 0.2728 -0.0563 0.0300 298. (0.00177) RY ( 2) C 11 s( 1.00%)p87.66( 87.39%)d11.65( 11.61%) 0.0000 0.0069 -0.0268 0.0959 0.0019 -0.0029 0.0363 0.0676 -0.0491 -0.0326 -0.9034 0.1899 -0.1112 0.0000 0.0000 0.0000 0.0000 0.0985 -0.1953 0.0000 0.0000 0.0000 0.0000 -0.2297 0.0703 -0.0911 0.0478 299. (0.00120) RY ( 3) C 11 s( 0.00%)p 1.00( 85.96%)d 0.16( 14.04%) 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 -0.0119 0.8219 0.4287 0.0158 0.0000 0.0000 -0.3169 0.0736 -0.1551 -0.1023 0.0000 0.0000 0.0000 0.0000 300. (0.00066) RY ( 4) C 11 s( 30.01%)p 0.37( 11.16%)d 1.96( 58.83%) 0.0000 0.0048 0.5295 -0.1403 -0.0035 0.0028 0.2282 0.1362 -0.0671 -0.0002 0.1716 0.0715 -0.0438 0.0000 0.0000 0.0000 0.0000 0.1168 0.0416 0.0000 0.0000 0.0000 0.0000 -0.6524 0.2653 0.2463 -0.1274 301. (0.00042) RY ( 5) C 11 s( 0.00%)p 1.00( 8.22%)d11.17( 91.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0113 0.2316 -0.1571 0.0612 0.0000 0.0000 -0.1508 0.0524 0.8036 0.4965 0.0000 0.0000 0.0000 0.0000 302. (0.00031) RY ( 6) C 11 s( 29.60%)p 1.41( 41.66%)d 0.97( 28.73%) 0.0000 0.0129 0.4918 -0.2208 0.0723 0.0188 -0.1268 -0.1515 -0.0377 -0.0130 -0.0519 0.4403 -0.4233 0.0000 0.0000 0.0000 0.0000 0.0977 0.0247 0.0000 0.0000 0.0000 0.0000 0.4416 -0.2237 0.1578 -0.0848 303. (0.00029) RY ( 7) C 11 s( 1.53%)p13.93( 21.29%)d50.51( 77.19%) 0.0000 0.0066 -0.0538 0.0923 0.0619 0.0013 -0.0235 0.1912 0.1738 0.0106 -0.1227 -0.0202 -0.3605 0.0000 0.0000 0.0000 0.0000 -0.6945 0.5142 0.0000 0.0000 0.0000 0.0000 -0.0862 0.0242 0.1173 -0.0583 304. (0.00016) RY ( 8) C 11 s( 12.74%)p 3.17( 40.38%)d 3.68( 46.88%) 0.0000 0.0205 -0.1801 0.2999 -0.0676 0.0068 0.0188 0.4796 0.2665 0.0084 0.0929 0.3005 0.0579 0.0000 0.0000 0.0000 0.0000 0.0215 -0.3405 0.0000 0.0000 0.0000 0.0000 0.1902 0.1423 0.5196 -0.1613 305. (0.00009) RY ( 9) C 11 s( 3.63%)p 9.88( 35.89%)d16.66( 60.48%) 306. (0.00008) RY (10) C 11 s( 29.15%)p 1.27( 36.90%)d 1.16( 33.95%) 307. (0.00006) RY (11) C 11 s( 23.83%)p 1.61( 38.28%)d 1.59( 37.89%) 308. (0.00005) RY (12) C 11 s( 0.00%)p 1.00( 14.54%)d 5.88( 85.46%) 309. (0.00002) RY (13) C 11 s( 1.54%)p17.13( 26.46%)d46.62( 72.00%) 310. (0.00001) RY (14) C 11 s( 17.45%)p 3.89( 67.89%)d 0.84( 14.66%) 311. (0.00001) RY (15) C 11 s( 0.00%)p 1.00( 53.06%)d 0.88( 46.94%) 312. (0.00001) RY (16) C 11 s( 42.75%)p 1.02( 43.55%)d 0.32( 13.69%) 313. (0.00000) RY (17) C 11 s( 80.39%)p 0.15( 12.31%)d 0.09( 7.30%) 314. (0.00000) RY (18) C 11 s( 22.48%)p 1.19( 26.86%)d 2.25( 50.67%) 315. (0.00000) RY (19) C 11 s( 0.00%)p 1.00( 3.86%)d24.89( 96.14%) 316. (0.00000) RY (20) C 11 s( 0.00%)p 1.00( 96.09%)d 0.04( 3.91%) 317. (0.00000) RY (21) C 11 s( 0.00%)p 1.00( 38.32%)d 1.61( 61.68%) 318. (0.00000) RY (22) C 11 s( 3.53%)p 6.26( 22.12%)d21.06( 74.35%) 319. (0.00077) RY ( 1) H 12 s( 98.74%)p 0.01( 1.26%) 0.0044 0.9934 -0.0215 -0.1109 -0.0167 0.0000 320. (0.00031) RY ( 2) H 12 s( 54.84%)p 0.82( 45.16%) -0.0179 0.0910 0.7347 0.6720 -0.0008 0.0000 321. (0.00012) RY ( 3) H 12 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 322. (0.00008) RY ( 4) H 12 s( 24.41%)p 3.10( 75.59%) 323. (0.00006) RY ( 5) H 12 s( 22.09%)p 3.53( 77.91%) 324. (0.00088) RY ( 1) H 13 s( 91.47%)p 0.09( 8.53%) 0.0078 0.9560 -0.0272 -0.1286 -0.2622 0.0000 325. (0.00017) RY ( 2) H 13 s( 58.96%)p 0.70( 41.04%) -0.0152 0.2019 0.7407 0.4813 0.4227 0.0000 326. (0.00014) RY ( 3) H 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 327. (0.00008) RY ( 4) H 13 s( 1.43%)p68.75( 98.57%) 328. (0.00002) RY ( 5) H 13 s( 48.20%)p 1.07( 51.80%) 329. (0.00080) RY ( 1) H 14 s( 88.52%)p 0.13( 11.48%) 0.0088 0.9404 -0.0279 0.1637 -0.2966 0.0000 330. (0.00014) RY ( 2) H 14 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 331. (0.00013) RY ( 3) H 14 s( 61.44%)p 0.63( 38.56%) -0.0153 0.2446 0.7445 -0.2385 0.5733 0.0000 332. (0.00007) RY ( 4) H 14 s( 0.20%)p99.99( 99.80%) 333. (0.00002) RY ( 5) H 14 s( 49.90%)p 1.00( 50.10%) 334. (0.00097) RY ( 1) H 15 s( 90.38%)p 0.11( 9.62%) 0.0085 0.9503 -0.0244 0.3083 -0.0332 0.0000 335. (0.00016) RY ( 2) H 15 s( 59.34%)p 0.69( 40.66%) -0.0162 0.2230 0.7371 -0.6350 -0.0584 0.0000 336. (0.00014) RY ( 3) H 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 337. (0.00007) RY ( 4) H 15 s( 0.33%)p99.99( 99.67%) 338. (0.00002) RY ( 5) H 15 s( 50.02%)p 1.00( 49.98%) 339. (0.00085) RY ( 1) H 16 s( 95.36%)p 0.05( 4.64%) 0.0067 0.9761 -0.0300 0.1496 0.1548 0.0000 340. (0.00023) RY ( 2) H 16 s( 60.30%)p 0.66( 39.70%) -0.0158 0.1590 0.7599 -0.3251 -0.5397 0.0000 341. (0.00016) RY ( 3) H 16 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 342. (0.00007) RY ( 4) H 16 s( 0.76%)p99.99( 99.24%) 343. (0.00002) RY ( 5) H 16 s( 43.65%)p 1.29( 56.35%) 344. (0.00130) RY ( 1) H 17 s( 96.83%)p 0.03( 3.17%) 0.0058 0.9840 -0.0045 0.1564 0.0853 0.0000 345. (0.00016) RY ( 2) H 17 s( 2.86%)p33.97( 97.14%) 0.0056 0.0277 0.1667 -0.5975 0.7838 0.0000 346. (0.00015) RY ( 3) H 17 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 347. (0.00009) RY ( 4) H 17 s( 54.23%)p 0.84( 45.77%) 348. (0.00003) RY ( 5) H 17 s( 46.17%)p 1.17( 53.83%) 349. (0.00121) RY ( 1) H 18 s( 95.02%)p 0.05( 4.98%) 0.0063 0.9747 -0.0050 -0.0987 0.2002 0.0000 350. (0.00016) RY ( 2) H 18 s( 38.43%)p 1.60( 61.57%) -0.0146 0.0486 0.6178 -0.5934 -0.5134 0.0000 351. (0.00014) RY ( 3) H 18 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 352. (0.00007) RY ( 4) H 18 s( 27.07%)p 2.69( 72.93%) 353. (0.00004) RY ( 5) H 18 s( 39.57%)p 1.53( 60.43%) 354. (0.00186) RY ( 1) O 19 s( 1.28%)p74.78( 95.97%)d 2.14( 2.75%) 0.0000 -0.0036 0.1048 0.0425 -0.0056 0.0196 -0.9222 0.0128 -0.0025 -0.0103 -0.0288 0.3265 -0.0338 0.0000 0.0000 0.0000 0.0000 -0.0491 0.0989 0.0000 0.0000 0.0000 0.0000 -0.0634 0.0897 -0.0538 0.0183 355. (0.00181) RY ( 2) O 19 s( 0.00%)p 1.00( 98.87%)d 0.01( 1.13%) 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 0.0176 0.9847 -0.1366 -0.0099 0.0000 0.0000 -0.0376 -0.0188 -0.0444 -0.0872 0.0000 0.0000 0.0000 0.0000 356. (0.00031) RY ( 3) O 19 s( 10.26%)p 7.97( 81.79%)d 0.78( 7.95%) 0.0000 0.0049 0.2593 -0.1875 0.0115 -0.0086 -0.1121 0.0500 0.0539 0.0042 0.8527 -0.2691 0.0169 0.0000 0.0000 0.0000 0.0000 0.2718 -0.0145 0.0000 0.0000 0.0000 0.0000 0.0125 0.0203 -0.0644 0.0266 357. (0.00017) RY ( 4) O 19 s( 82.29%)p 0.13( 10.65%)d 0.09( 7.06%) 0.0000 -0.0001 0.9070 -0.0155 0.0000 0.0105 0.1852 -0.1560 -0.0508 -0.0006 -0.1347 0.1268 -0.1048 0.0000 0.0000 0.0000 0.0000 -0.1809 0.1092 0.0000 0.0000 0.0000 0.0000 -0.1243 0.0642 0.0795 0.0074 358. (0.00016) RY ( 5) O 19 s( 6.83%)p 7.17( 49.00%)d 6.46( 44.17%) 0.0000 -0.0001 0.2503 -0.0684 0.0318 -0.0330 -0.0390 0.6209 0.0615 0.0159 -0.3099 -0.0264 -0.0330 0.0000 0.0000 0.0000 0.0000 0.4819 -0.1429 0.0000 0.0000 0.0000 0.0000 0.4277 -0.0591 -0.0373 0.0364 359. (0.00009) RY ( 6) O 19 s( 0.00%)p 1.00( 21.24%)d 3.71( 78.76%) 360. (0.00008) RY ( 7) O 19 s( 5.34%)p 8.58( 45.82%)d 9.14( 48.84%) 361. (0.00006) RY ( 8) O 19 s( 3.21%)p21.26( 68.36%)d 8.84( 28.43%) 362. (0.00003) RY ( 9) O 19 s( 31.86%)p 0.88( 28.01%)d 1.26( 40.13%) 363. (0.00002) RY (10) O 19 s( 31.70%)p 0.56( 17.85%)d 1.59( 50.45%) 364. (0.00002) RY (11) O 19 s( 0.00%)p 1.00( 69.06%)d 0.45( 30.94%) 365. (0.00001) RY (12) O 19 s( 1.61%)p16.11( 25.97%)d44.92( 72.42%) 366. (0.00000) RY (13) O 19 s( 8.50%)p 8.68( 73.84%)d 2.08( 17.65%) 367. (0.00000) RY (14) O 19 s( 0.00%)p 1.00( 10.59%)d 8.44( 89.41%) 368. (0.00000) RY (15) O 19 s( 0.00%)p 1.00( 58.66%)d 0.70( 41.34%) 369. (0.00000) RY (16) O 19 s( 45.47%)p 0.06( 2.81%)d 1.14( 51.73%) 370. (0.00000) RY (17) O 19 s( 0.00%)p 1.00( 19.67%)d 4.08( 80.33%) 371. (0.00000) RY (18) O 19 s( 0.00%)p 1.00( 22.26%)d 3.49( 77.74%) 372. (0.00000) RY (19) O 19 s( 3.02%)p18.72( 56.45%)d13.44( 40.53%) 373. (0.00000) RY (20) O 19 s( 6.76%)p 0.52( 3.50%)d13.28( 89.75%) 374. (0.00000) RY (21) O 19 s( 24.99%)p 0.73( 18.30%)d 2.27( 56.71%) 375. (0.00000) RY (22) O 19 s( 36.93%)p 0.61( 22.45%)d 1.10( 40.62%) 376. (0.00196) RY ( 1) C 20 s( 6.32%)p14.12( 89.28%)d 0.70( 4.40%) 0.0000 -0.0020 0.2449 0.0353 0.0447 0.0009 -0.8871 0.0023 -0.0092 -0.0127 -0.3217 0.0242 0.0388 0.0000 0.0000 0.0000 0.0000 0.0598 0.0078 0.0000 0.0000 0.0000 0.0000 0.0329 0.1910 -0.0051 -0.0524 377. (0.00081) RY ( 2) C 20 s( 0.00%)p 1.00( 82.47%)d 0.21( 17.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0215 0.8971 0.0790 -0.1150 0.0000 0.0000 0.0938 -0.0469 -0.3420 0.2175 0.0000 0.0000 0.0000 0.0000 378. (0.00025) RY ( 3) C 20 s( 32.45%)p 1.79( 58.15%)d 0.29( 9.40%) 0.0000 0.0056 -0.2614 0.5061 0.0026 -0.0061 0.1583 0.2363 0.1491 0.0168 -0.5444 -0.2133 -0.3690 0.0000 0.0000 0.0000 0.0000 0.0395 0.0879 0.0000 0.0000 0.0000 0.0000 0.2458 0.0887 -0.1127 -0.0608 379. (0.00011) RY ( 4) C 20 s( 57.95%)p 0.24( 13.79%)d 0.49( 28.25%) 0.0000 -0.0029 0.4425 0.6175 -0.0487 -0.0090 0.0266 -0.1950 0.2213 -0.0029 0.1817 -0.1207 0.0507 0.0000 0.0000 0.0000 0.0000 -0.4444 -0.1574 0.0000 0.0000 0.0000 0.0000 -0.2316 -0.0469 0.0533 -0.0401 380. (0.00007) RY ( 5) C 20 s( 8.48%)p 5.58( 47.30%)d 5.22( 44.22%) 381. (0.00005) RY ( 6) C 20 s( 0.00%)p 1.00( 5.83%)d16.15( 94.17%) 382. (0.00002) RY ( 7) C 20 s( 9.10%)p 1.70( 15.47%)d 8.29( 75.43%) 383. (0.00001) RY ( 8) C 20 s( 23.39%)p 1.43( 33.50%)d 1.84( 43.11%) 384. (0.00001) RY ( 9) C 20 s( 0.00%)p 1.00( 16.15%)d 5.19( 83.85%) 385. (0.00000) RY (10) C 20 s( 32.75%)p 1.28( 41.77%)d 0.78( 25.48%) 386. (0.00000) RY (11) C 20 s( 0.00%)p 1.00( 18.06%)d 4.54( 81.94%) 387. (0.00000) RY (12) C 20 s( 25.36%)p 0.67( 17.10%)d 2.27( 57.54%) 388. (0.00000) RY (13) C 20 s( 32.43%)p 1.53( 49.66%)d 0.55( 17.92%) 389. (0.00000) RY (14) C 20 s( 5.82%)p 7.15( 41.59%)d 9.04( 52.59%) 390. (0.00000) RY (15) C 20 s( 0.00%)p 1.00( 80.53%)d 0.24( 19.47%) 391. (0.00000) RY (16) C 20 s( 0.00%)p 1.00( 93.77%)d 0.07( 6.23%) 392. (0.00000) RY (17) C 20 s( 3.69%)p12.82( 47.29%)d13.29( 49.02%) 393. (0.00000) RY (18) C 20 s( 20.01%)p 2.90( 58.03%)d 1.10( 21.96%) 394. (0.00000) RY (19) C 20 s( 28.77%)p 1.45( 41.66%)d 1.03( 29.57%) 395. (0.00000) RY (20) C 20 s( 0.00%)p 1.00( 3.33%)d29.07( 96.67%) 396. (0.00000) RY (21) C 20 s( 0.42%)p 1.22( 0.52%)d99.99( 99.06%) 397. (0.00000) RY (22) C 20 s( 13.02%)p 3.47( 45.23%)d 3.21( 41.75%) 398. (0.00062) RY ( 1) H 21 s( 95.95%)p 0.04( 4.05%) 0.0043 0.9795 -0.0023 -0.1978 0.0373 0.0000 399. (0.00009) RY ( 2) H 21 s( 33.19%)p 2.01( 66.81%) 400. (0.00004) RY ( 3) H 21 s( 50.80%)p 0.97( 49.20%) 401. (0.00004) RY ( 4) H 21 s( 0.00%)p 1.00(100.00%) 402. (0.00001) RY ( 5) H 21 s( 20.11%)p 3.97( 79.89%) 403. (0.00113) RY ( 1) H 22 s( 98.85%)p 0.01( 1.15%) 0.0033 0.9942 -0.0020 -0.0231 0.0976 0.0376 404. (0.00010) RY ( 2) H 22 s( 65.47%)p 0.53( 34.53%) 405. (0.00007) RY ( 3) H 22 s( 1.98%)p49.53( 98.02%) 406. (0.00003) RY ( 4) H 22 s( 0.71%)p99.99( 99.29%) 407. (0.00001) RY ( 5) H 22 s( 33.04%)p 2.03( 66.96%) 408. (0.00113) RY ( 1) H 23 s( 98.85%)p 0.01( 1.15%) 0.0033 0.9942 -0.0020 -0.0231 0.0976 -0.0376 409. (0.00010) RY ( 2) H 23 s( 65.47%)p 0.53( 34.53%) 410. (0.00007) RY ( 3) H 23 s( 1.98%)p49.53( 98.02%) 411. (0.00003) RY ( 4) H 23 s( 0.71%)p99.99( 99.29%) 412. (0.00001) RY ( 5) H 23 s( 33.04%)p 2.03( 66.96%) 413. (0.00134) RY ( 1) H 24 s( 98.41%)p 0.02( 1.59%) 0.0041 0.9920 0.0064 0.0551 -0.1057 0.0411 414. (0.00017) RY ( 2) H 24 s( 35.52%)p 1.82( 64.48%) 0.0017 -0.0958 0.5882 0.6287 -0.4681 0.1743 415. (0.00008) RY ( 3) H 24 s( 15.34%)p 5.52( 84.66%) 416. (0.00003) RY ( 4) H 24 s( 6.53%)p14.31( 93.47%) 417. (0.00002) RY ( 5) H 24 s( 44.29%)p 1.26( 55.71%) 418. (0.00134) RY ( 1) H 25 s( 98.41%)p 0.02( 1.59%) 0.0041 0.9920 0.0064 0.0551 -0.1057 -0.0411 419. (0.00017) RY ( 2) H 25 s( 35.52%)p 1.82( 64.48%) 0.0017 -0.0958 0.5882 0.6287 -0.4681 -0.1743 420. (0.00008) RY ( 3) H 25 s( 15.34%)p 5.52( 84.66%) 421. (0.00003) RY ( 4) H 25 s( 6.53%)p14.31( 93.47%) 422. (0.00002) RY ( 5) H 25 s( 44.29%)p 1.26( 55.71%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 14. LP ( 1) O 2 -- -- 90.0 76.3 -- -- -- -- 15. LP ( 2) O 2 -- -- 179.4 269.5 -- -- -- -- 16. LP ( 1) O 19 -- -- 90.0 253.3 -- -- -- -- 17. LP ( 2) O 19 -- -- 90.0 345.1 -- -- -- -- 18. BD ( 1) C 1- O 2 90.0 17.3 -- -- -- 90.0 198.6 1.3 20. BD ( 1) C 1- H 24 143.8 254.5 144.8 256.7 1.6 -- -- -- 21. BD ( 1) C 1- H 25 36.2 254.5 35.2 256.7 1.6 -- -- -- 22. BD ( 1) O 2- C 3 90.0 313.4 90.0 311.9 1.5 90.0 136.7 3.3 23. BD ( 1) C 3- C 4 90.0 24.3 90.0 22.3 2.0 90.0 206.9 2.6 25. BD ( 2) C 3- O 19 90.0 255.5 3.1 256.7 86.9 1.1 75.5 88.9 26. BD ( 1) C 4- C 5 90.0 335.8 90.0 333.3 2.5 90.0 158.0 2.2 27. BD ( 2) C 4- C 5 90.0 335.8 1.2 328.3 88.8 1.5 156.0 88.5 29. BD ( 1) C 5- C 6 90.0 292.2 90.0 288.5 3.7 90.0 115.2 3.0 32. BD ( 2) C 6- C 7 90.0 356.1 179.0 346.9 89.1 1.1 198.6 89.0 33. BD ( 1) C 6- C 11 90.0 238.2 90.0 236.4 1.7 90.0 59.5 1.3 34. BD ( 1) C 7- C 8 90.0 297.6 90.0 300.0 2.4 90.0 115.2 2.4 36. BD ( 1) C 8- C 9 90.0 237.4 90.0 240.1 2.7 90.0 54.8 2.6 37. BD ( 2) C 8- C 9 90.0 237.4 178.9 212.9 89.0 1.2 78.9 88.9 39. BD ( 1) C 9- C 10 90.0 177.0 90.0 179.4 2.4 90.0 354.6 2.4 41. BD ( 1) C 10- C 11 90.0 117.8 90.0 119.5 1.7 90.0 296.5 1.3 42. BD ( 2) C 10- C 11 90.0 117.8 1.1 92.4 89.0 178.8 317.9 88.9 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 14. LP ( 1) O 2 49. BD*( 1) C 1- C 20 1.06 0.89 0.028 14. LP ( 1) O 2 50. BD*( 1) C 1- H 24 0.55 0.90 0.020 14. LP ( 1) O 2 51. BD*( 1) C 1- H 25 0.55 0.90 0.020 14. LP ( 1) O 2 53. BD*( 1) C 3- C 4 0.66 0.94 0.022 14. LP ( 1) O 2 54. BD*( 1) C 3- O 19 6.60 1.12 0.077 14. LP ( 1) O 2 75. BD*( 1) C 20- H 21 0.67 0.90 0.022 14. LP ( 1) O 2 78. RY ( 1) C 1 1.12 1.69 0.039 14. LP ( 1) O 2 122. RY ( 1) C 3 2.06 1.64 0.052 14. LP ( 1) O 2 123. RY ( 2) C 3 0.73 1.79 0.032 14. LP ( 1) O 2 135. RY (14) C 3 0.54 2.92 0.035 15. LP ( 2) O 2 50. BD*( 1) C 1- H 24 5.04 0.72 0.054 15. LP ( 2) O 2 51. BD*( 1) C 1- H 25 5.04 0.72 0.054 15. LP ( 2) O 2 55. BD*( 2) C 3- O 19 47.97 0.33 0.112 15. LP ( 2) O 2 83. RY ( 6) C 1 0.60 2.15 0.032 15. LP ( 2) O 2 125. RY ( 4) C 3 1.20 2.47 0.049 15. LP ( 2) O 2 134. RY (13) C 3 0.63 1.99 0.032 16. LP ( 1) O 19 52. BD*( 1) O 2- C 3 0.53 0.92 0.020 16. LP ( 1) O 19 53. BD*( 1) C 3- C 4 2.32 0.99 0.043 16. LP ( 1) O 19 74. BD*( 1) C 11- H 12 2.00 1.04 0.041 16. LP ( 1) O 19 122. RY ( 1) C 3 11.62 1.70 0.125 16. LP ( 1) O 19 123. RY ( 2) C 3 0.88 1.85 0.036 16. LP ( 1) O 19 139. RY (18) C 3 1.15 5.63 0.072 17. LP ( 2) O 19 49. BD*( 1) C 1- C 20 0.84 0.65 0.021 17. LP ( 2) O 19 52. BD*( 1) O 2- C 3 35.31 0.62 0.132 17. LP ( 2) O 19 53. BD*( 1) C 3- C 4 17.98 0.70 0.100 17. LP ( 2) O 19 74. BD*( 1) C 11- H 12 2.84 0.74 0.041 17. LP ( 2) O 19 124. RY ( 3) C 3 2.02 2.95 0.069 18. BD ( 1) C 1- O 2 53. BD*( 1) C 3- C 4 2.02 1.15 0.043 18. BD ( 1) C 1- O 2 75. BD*( 1) C 20- H 21 1.03 1.12 0.030 18. BD ( 1) C 1- O 2 122. RY ( 1) C 3 0.64 1.86 0.031 18. BD ( 1) C 1- O 2 376. RY ( 1) C 20 0.61 1.58 0.028 19. BD ( 1) C 1- C 20 52. BD*( 1) O 2- C 3 1.96 0.91 0.038 19. BD ( 1) C 1- C 20 100. RY ( 1) O 2 1.91 1.40 0.046 19. BD ( 1) C 1- C 20 102. RY ( 3) O 2 0.87 2.10 0.038 20. BD ( 1) C 1- H 24 76. BD*( 1) C 20- H 22 2.60 0.89 0.043 20. BD ( 1) C 1- H 24 101. RY ( 2) O 2 0.57 1.06 0.022 21. BD ( 1) C 1- H 25 77. BD*( 1) C 20- H 23 2.60 0.89 0.043 21. BD ( 1) C 1- H 25 101. RY ( 2) O 2 0.57 1.06 0.022 22. BD ( 1) O 2- C 3 49. BD*( 1) C 1- C 20 0.85 1.19 0.028 22. BD ( 1) O 2- C 3 56. BD*( 1) C 4- C 5 1.41 1.43 0.040 22. BD ( 1) O 2- C 3 79. RY ( 2) C 1 0.56 2.26 0.032 22. BD ( 1) O 2- C 3 144. RY ( 1) C 4 0.91 1.98 0.038 23. BD ( 1) C 3- C 4 48. BD*( 1) C 1- O 2 3.32 0.86 0.048 23. BD ( 1) C 3- C 4 54. BD*( 1) C 3- O 19 1.04 1.21 0.032 23. BD ( 1) C 3- C 4 56. BD*( 1) C 4- C 5 1.66 1.22 0.040 23. BD ( 1) C 3- C 4 60. BD*( 1) C 5- H 17 1.71 1.01 0.037 23. BD ( 1) C 3- C 4 102. RY ( 3) O 2 2.40 2.15 0.064 23. BD ( 1) C 3- C 4 162. RY (19) C 4 0.70 18.55 0.102 23. BD ( 1) C 3- C 4 165. RY ( 1) C 5 1.89 1.67 0.050 23. BD ( 1) C 3- C 4 166. RY ( 2) C 5 1.90 2.35 0.060 23. BD ( 1) C 3- C 4 169. RY ( 5) C 5 0.51 4.22 0.042 23. BD ( 1) C 3- C 4 354. RY ( 1) O 19 1.25 1.54 0.039 24. BD ( 1) C 3- O 19 53. BD*( 1) C 3- C 4 1.67 1.35 0.042 24. BD ( 1) C 3- O 19 144. RY ( 1) C 4 0.95 2.10 0.040 25. BD ( 2) C 3- O 19 55. BD*( 2) C 3- O 19 0.84 0.39 0.016 25. BD ( 2) C 3- O 19 57. BD*( 2) C 4- C 5 4.12 0.42 0.037 25. BD ( 2) C 3- O 19 146. RY ( 3) C 4 0.62 0.80 0.020 26. BD ( 1) C 4- C 5 52. BD*( 1) O 2- C 3 0.92 0.99 0.027 26. BD ( 1) C 4- C 5 53. BD*( 1) C 3- C 4 2.19 1.06 0.043 26. BD ( 1) C 4- C 5 58. BD*( 1) C 4- H 18 1.37 1.06 0.034 26. BD ( 1) C 4- C 5 59. BD*( 1) C 5- C 6 2.87 1.11 0.050 26. BD ( 1) C 4- C 5 60. BD*( 1) C 5- H 17 0.80 1.04 0.026 26. BD ( 1) C 4- C 5 61. BD*( 1) C 6- C 7 1.16 1.18 0.033 26. BD ( 1) C 4- C 5 122. RY ( 1) C 3 1.34 1.77 0.044 26. BD ( 1) C 4- C 5 127. RY ( 6) C 3 1.23 4.73 0.068 26. BD ( 1) C 4- C 5 129. RY ( 8) C 3 0.72 4.33 0.050 26. BD ( 1) C 4- C 5 147. RY ( 4) C 4 0.66 3.72 0.044 26. BD ( 1) C 4- C 5 162. RY (19) C 4 0.82 18.58 0.110 26. BD ( 1) C 4- C 5 170. RY ( 6) C 5 0.69 2.32 0.036 26. BD ( 1) C 4- C 5 187. RY ( 1) C 6 1.53 1.90 0.048 26. BD ( 1) C 4- C 5 188. RY ( 2) C 6 1.82 2.41 0.059 26. BD ( 1) C 4- C 5 349. RY ( 1) H 18 1.08 1.58 0.037 27. BD ( 2) C 4- C 5 55. BD*( 2) C 3- O 19 21.65 0.29 0.070 27. BD ( 2) C 4- C 5 62. BD*( 2) C 6- C 7 11.01 0.31 0.052 27. BD ( 2) C 4- C 5 126. RY ( 5) C 3 0.74 1.82 0.033 27. BD ( 2) C 4- C 5 189. RY ( 3) C 6 0.96 0.97 0.027 28. BD ( 1) C 4- H 18 52. BD*( 1) O 2- C 3 1.27 0.84 0.029 28. BD ( 1) C 4- H 18 54. BD*( 1) C 3- O 19 4.71 1.09 0.064 28. BD ( 1) C 4- H 18 56. BD*( 1) C 4- C 5 1.07 1.10 0.031 28. BD ( 1) C 4- H 18 59. BD*( 1) C 5- C 6 6.74 0.96 0.072 28. BD ( 1) C 4- H 18 60. BD*( 1) C 5- H 17 1.50 0.89 0.033 28. BD ( 1) C 4- H 18 123. RY ( 2) C 3 0.66 1.76 0.031 28. BD ( 1) C 4- H 18 129. RY ( 8) C 3 0.52 4.17 0.042 28. BD ( 1) C 4- H 18 165. RY ( 1) C 5 1.30 1.55 0.040 28. BD ( 1) C 4- H 18 349. RY ( 1) H 18 0.52 1.43 0.024 29. BD ( 1) C 5- C 6 56. BD*( 1) C 4- C 5 2.51 1.20 0.049 29. BD ( 1) C 5- C 6 58. BD*( 1) C 4- H 18 1.34 1.00 0.033 29. BD ( 1) C 5- C 6 61. BD*( 1) C 6- C 7 1.63 1.13 0.038 29. BD ( 1) C 5- C 6 63. BD*( 1) C 6- C 11 2.03 1.14 0.043 29. BD ( 1) C 5- C 6 64. BD*( 1) C 7- C 8 1.95 1.15 0.042 29. BD ( 1) C 5- C 6 71. BD*( 1) C 10- C 11 1.68 1.16 0.039 29. BD ( 1) C 5- C 6 144. RY ( 1) C 4 1.92 1.75 0.052 29. BD ( 1) C 5- C 6 145. RY ( 2) C 4 1.04 1.57 0.036 29. BD ( 1) C 5- C 6 148. RY ( 5) C 4 0.95 2.80 0.046 29. BD ( 1) C 5- C 6 180. RY (16) C 5 0.53 4.81 0.045 29. BD ( 1) C 5- C 6 209. RY ( 1) C 7 2.08 1.96 0.057 29. BD ( 1) C 5- C 6 210. RY ( 2) C 7 0.55 1.63 0.027 29. BD ( 1) C 5- C 6 297. RY ( 1) C 11 1.35 1.95 0.046 30. BD ( 1) C 5- H 17 53. BD*( 1) C 3- C 4 6.55 0.91 0.069 30. BD ( 1) C 5- H 17 56. BD*( 1) C 4- C 5 0.62 1.10 0.023 30. BD ( 1) C 5- H 17 58. BD*( 1) C 4- H 18 1.62 0.91 0.034 30. BD ( 1) C 5- H 17 63. BD*( 1) C 6- C 11 4.82 1.04 0.063 30. BD ( 1) C 5- H 17 144. RY ( 1) C 4 1.36 1.66 0.042 30. BD ( 1) C 5- H 17 187. RY ( 1) C 6 0.67 1.75 0.030 30. BD ( 1) C 5- H 17 349. RY ( 1) H 18 0.51 1.43 0.024 31. BD ( 1) C 6- C 7 56. BD*( 1) C 4- C 5 2.35 1.21 0.047 31. BD ( 1) C 6- C 7 59. BD*( 1) C 5- C 6 1.74 1.07 0.038 31. BD ( 1) C 6- C 7 63. BD*( 1) C 6- C 11 2.47 1.15 0.048 31. BD ( 1) C 6- C 7 64. BD*( 1) C 7- C 8 2.15 1.16 0.045 31. BD ( 1) C 6- C 7 65. BD*( 1) C 7- H 16 0.82 1.01 0.026 31. BD ( 1) C 6- C 7 68. BD*( 1) C 8- H 15 2.04 1.01 0.041 31. BD ( 1) C 6- C 7 74. BD*( 1) C 11- H 12 2.28 1.06 0.044 31. BD ( 1) C 6- C 7 165. RY ( 1) C 5 1.71 1.66 0.048 31. BD ( 1) C 6- C 7 231. RY ( 1) C 8 1.92 1.98 0.055 31. BD ( 1) C 6- C 7 232. RY ( 2) C 8 1.15 1.99 0.043 31. BD ( 1) C 6- C 7 238. RY ( 8) C 8 0.55 2.50 0.033 31. BD ( 1) C 6- C 7 297. RY ( 1) C 11 1.70 1.95 0.052 31. BD ( 1) C 6- C 7 302. RY ( 6) C 11 0.55 4.19 0.043 32. BD ( 2) C 6- C 7 57. BD*( 2) C 4- C 5 22.04 0.28 0.071 32. BD ( 2) C 6- C 7 67. BD*( 2) C 8- C 9 19.96 0.28 0.066 32. BD ( 2) C 6- C 7 72. BD*( 2) C 10- C 11 20.07 0.29 0.068 32. BD ( 2) C 6- C 7 167. RY ( 3) C 5 1.16 1.50 0.037 32. BD ( 2) C 6- C 7 233. RY ( 3) C 8 1.31 0.66 0.026 32. BD ( 2) C 6- C 7 299. RY ( 3) C 11 2.09 0.71 0.034 33. BD ( 1) C 6- C 11 59. BD*( 1) C 5- C 6 2.16 1.07 0.043 33. BD ( 1) C 6- C 11 60. BD*( 1) C 5- H 17 0.95 0.99 0.027 33. BD ( 1) C 6- C 11 61. BD*( 1) C 6- C 7 2.63 1.13 0.049 33. BD ( 1) C 6- C 11 65. BD*( 1) C 7- H 16 2.30 1.01 0.043 33. BD ( 1) C 6- C 11 71. BD*( 1) C 10- C 11 2.09 1.17 0.044 33. BD ( 1) C 6- C 11 73. BD*( 1) C 10- H 13 2.02 1.02 0.040 33. BD ( 1) C 6- C 11 74. BD*( 1) C 11- H 12 1.03 1.06 0.029 33. BD ( 1) C 6- C 11 165. RY ( 1) C 5 1.72 1.65 0.048 33. BD ( 1) C 6- C 11 168. RY ( 4) C 5 0.50 3.23 0.036 33. BD ( 1) C 6- C 11 209. RY ( 1) C 7 1.39 1.97 0.047 33. BD ( 1) C 6- C 11 275. RY ( 1) C 10 1.85 1.96 0.054 33. BD ( 1) C 6- C 11 276. RY ( 2) C 10 0.94 1.94 0.038 34. BD ( 1) C 7- C 8 59. BD*( 1) C 5- C 6 2.69 1.08 0.048 34. BD ( 1) C 7- C 8 61. BD*( 1) C 6- C 7 2.25 1.15 0.045 34. BD ( 1) C 7- C 8 65. BD*( 1) C 7- H 16 0.84 1.02 0.026 34. BD ( 1) C 7- C 8 66. BD*( 1) C 8- C 9 2.18 1.17 0.045 34. BD ( 1) C 7- C 8 68. BD*( 1) C 8- H 15 0.91 1.02 0.027 34. BD ( 1) C 7- C 8 70. BD*( 1) C 9- H 14 2.18 1.03 0.042 34. BD ( 1) C 7- C 8 187. RY ( 1) C 6 1.33 1.86 0.044 34. BD ( 1) C 7- C 8 188. RY ( 2) C 6 1.89 2.37 0.060 34. BD ( 1) C 7- C 8 253. RY ( 1) C 9 1.70 1.99 0.052 34. BD ( 1) C 7- C 8 254. RY ( 2) C 9 0.83 1.92 0.036 35. BD ( 1) C 7- H 16 63. BD*( 1) C 6- C 11 3.66 1.05 0.055 35. BD ( 1) C 7- H 16 66. BD*( 1) C 8- C 9 3.33 1.06 0.053 35. BD ( 1) C 7- H 16 68. BD*( 1) C 8- H 15 0.75 0.91 0.023 35. BD ( 1) C 7- H 16 187. RY ( 1) C 6 0.97 1.75 0.037 35. BD ( 1) C 7- H 16 231. RY ( 1) C 8 1.18 1.88 0.042 36. BD ( 1) C 8- C 9 64. BD*( 1) C 7- C 8 2.16 1.17 0.045 36. BD ( 1) C 8- C 9 65. BD*( 1) C 7- H 16 2.35 1.02 0.044 36. BD ( 1) C 8- C 9 68. BD*( 1) C 8- H 15 0.84 1.02 0.026 36. BD ( 1) C 8- C 9 69. BD*( 1) C 9- C 10 1.95 1.16 0.043 36. BD ( 1) C 8- C 9 70. BD*( 1) C 9- H 14 0.77 1.02 0.025 36. BD ( 1) C 8- C 9 73. BD*( 1) C 10- H 13 2.23 1.03 0.043 36. BD ( 1) C 8- C 9 209. RY ( 1) C 7 1.59 1.98 0.050 36. BD ( 1) C 8- C 9 210. RY ( 2) C 7 1.18 1.65 0.039 36. BD ( 1) C 8- C 9 275. RY ( 1) C 10 1.89 1.97 0.054 36. BD ( 1) C 8- C 9 276. RY ( 2) C 10 0.81 1.95 0.035 37. BD ( 2) C 8- C 9 62. BD*( 2) C 6- C 7 22.31 0.28 0.070 37. BD ( 2) C 8- C 9 72. BD*( 2) C 10- C 11 18.44 0.29 0.065 37. BD ( 2) C 8- C 9 213. RY ( 5) C 7 0.93 2.11 0.040 37. BD ( 2) C 8- C 9 277. RY ( 3) C 10 1.47 0.65 0.028 38. BD ( 1) C 8- H 15 61. BD*( 1) C 6- C 7 3.44 1.03 0.053 38. BD ( 1) C 8- H 15 65. BD*( 1) C 7- H 16 0.72 0.91 0.023 38. BD ( 1) C 8- H 15 69. BD*( 1) C 9- C 10 3.16 1.05 0.052 38. BD ( 1) C 8- H 15 70. BD*( 1) C 9- H 14 0.70 0.91 0.023 38. BD ( 1) C 8- H 15 209. RY ( 1) C 7 1.04 1.87 0.039 38. BD ( 1) C 8- H 15 253. RY ( 1) C 9 1.20 1.88 0.042 39. BD ( 1) C 9- C 10 66. BD*( 1) C 8- C 9 1.95 1.16 0.042 39. BD ( 1) C 9- C 10 68. BD*( 1) C 8- H 15 2.29 1.02 0.043 39. BD ( 1) C 9- C 10 70. BD*( 1) C 9- H 14 0.84 1.02 0.026 39. BD ( 1) C 9- C 10 71. BD*( 1) C 10- C 11 2.00 1.18 0.043 39. BD ( 1) C 9- C 10 73. BD*( 1) C 10- H 13 0.82 1.03 0.026 39. BD ( 1) C 9- C 10 74. BD*( 1) C 11- H 12 2.08 1.07 0.042 39. BD ( 1) C 9- C 10 231. RY ( 1) C 8 1.68 1.98 0.052 39. BD ( 1) C 9- C 10 232. RY ( 2) C 8 0.85 2.00 0.037 39. BD ( 1) C 9- C 10 297. RY ( 1) C 11 2.09 1.96 0.057 39. BD ( 1) C 9- C 10 298. RY ( 2) C 11 1.12 1.95 0.042 40. BD ( 1) C 9- H 14 64. BD*( 1) C 7- C 8 3.24 1.06 0.052 40. BD ( 1) C 9- H 14 68. BD*( 1) C 8- H 15 0.71 0.91 0.023 40. BD ( 1) C 9- H 14 71. BD*( 1) C 10- C 11 3.21 1.07 0.052 40. BD ( 1) C 9- H 14 73. BD*( 1) C 10- H 13 0.71 0.92 0.023 40. BD ( 1) C 9- H 14 231. RY ( 1) C 8 1.26 1.88 0.043 40. BD ( 1) C 9- H 14 275. RY ( 1) C 10 1.25 1.86 0.043 41. BD ( 1) C 10- C 11 59. BD*( 1) C 5- C 6 3.38 1.07 0.054 41. BD ( 1) C 10- C 11 63. BD*( 1) C 6- C 11 2.23 1.15 0.045 41. BD ( 1) C 10- C 11 69. BD*( 1) C 9- C 10 2.08 1.16 0.044 41. BD ( 1) C 10- C 11 70. BD*( 1) C 9- H 14 2.19 1.02 0.042 41. BD ( 1) C 10- C 11 73. BD*( 1) C 10- H 13 0.82 1.02 0.026 41. BD ( 1) C 10- C 11 74. BD*( 1) C 11- H 12 0.97 1.06 0.029 41. BD ( 1) C 10- C 11 187. RY ( 1) C 6 3.10 1.86 0.068 41. BD ( 1) C 10- C 11 195. RY ( 9) C 6 0.51 4.42 0.042 41. BD ( 1) C 10- C 11 253. RY ( 1) C 9 1.67 1.98 0.051 41. BD ( 1) C 10- C 11 254. RY ( 2) C 9 0.99 1.91 0.039 42. BD ( 2) C 10- C 11 62. BD*( 2) C 6- C 7 19.62 0.27 0.065 42. BD ( 2) C 10- C 11 67. BD*( 2) C 8- C 9 22.29 0.28 0.070 42. BD ( 2) C 10- C 11 255. RY ( 3) C 9 1.15 0.66 0.025 43. BD ( 1) C 10- H 13 63. BD*( 1) C 6- C 11 3.47 1.04 0.054 43. BD ( 1) C 10- H 13 66. BD*( 1) C 8- C 9 3.27 1.05 0.052 43. BD ( 1) C 10- H 13 70. BD*( 1) C 9- H 14 0.72 0.91 0.023 43. BD ( 1) C 10- H 13 74. BD*( 1) C 11- H 12 0.63 0.96 0.022 43. BD ( 1) C 10- H 13 253. RY ( 1) C 9 1.15 1.87 0.041 43. BD ( 1) C 10- H 13 297. RY ( 1) C 11 1.15 1.85 0.041 44. BD ( 1) C 11- H 12 61. BD*( 1) C 6- C 7 4.01 1.02 0.057 44. BD ( 1) C 11- H 12 63. BD*( 1) C 6- C 11 0.56 1.03 0.021 44. BD ( 1) C 11- H 12 69. BD*( 1) C 9- C 10 3.49 1.04 0.054 44. BD ( 1) C 11- H 12 71. BD*( 1) C 10- C 11 0.59 1.05 0.022 44. BD ( 1) C 11- H 12 73. BD*( 1) C 10- H 13 0.85 0.90 0.025 44. BD ( 1) C 11- H 12 187. RY ( 1) C 6 1.30 1.73 0.042 44. BD ( 1) C 11- H 12 275. RY ( 1) C 10 1.08 1.84 0.040 45. BD ( 1) C 20- H 21 48. BD*( 1) C 1- O 2 4.34 0.73 0.050 46. BD ( 1) C 20- H 22 48. BD*( 1) C 1- O 2 0.75 0.73 0.021 46. BD ( 1) C 20- H 22 50. BD*( 1) C 1- H 24 2.48 0.86 0.041 47. BD ( 1) C 20- H 23 48. BD*( 1) C 1- O 2 0.75 0.73 0.021 47. BD ( 1) C 20- H 23 51. BD*( 1) C 1- H 25 2.48 0.86 0.041 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C11H12O2) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.22849 2. CR ( 1) O 2 2.00000 -19.16648 3. CR ( 1) C 3 1.99999 -10.30214 4. CR ( 1) C 4 1.99999 -10.18707 5. CR ( 1) C 5 1.99999 -10.20372 6. CR ( 1) C 6 1.99999 -10.19332 7. CR ( 1) C 7 1.99999 -10.18396 8. CR ( 1) C 8 1.99999 -10.18024 9. CR ( 1) C 9 1.99999 -10.18278 10. CR ( 1) C 10 1.99999 -10.17724 11. CR ( 1) C 11 1.99999 -10.17263 12. CR ( 1) O 19 1.99999 -19.10952 13. CR ( 1) C 20 1.99999 -10.17026 14. LP ( 1) O 2 1.96818 -0.50951 54(v),122(v),78(v),49(v) 123(v),75(r),53(v),50(v) 51(v),135(v) 15. LP ( 2) O 2 1.79386 -0.32746 55(v),50(v),51(v),125(v) 134(v),83(v) 16. LP ( 1) O 19 1.97574 -0.56353 122(v),53(v),74(r),139(v) 123(v),52(v) 17. LP ( 2) O 19 1.85154 -0.26866 52(v),53(v),74(r),124(v) 49(r) 18. BD ( 1) C 1- O 2 1.98917 -0.72646 53(v),75(v),122(v),376(v) 19. BD ( 1) C 1- C 20 1.99031 -0.55525 52(v),100(v),102(v) 20. BD ( 1) C 1- H 24 1.98512 -0.48914 76(v),101(v) 21. BD ( 1) C 1- H 25 1.98512 -0.48914 77(v),101(v) 22. BD ( 1) O 2- C 3 1.99188 -0.80773 56(v),144(v),49(v),79(v) 23. BD ( 1) C 3- C 4 1.97759 -0.60159 48(v),102(v),166(v),165(v) 60(v),56(g),354(v),54(g) 162(g),169(v) 24. BD ( 1) C 3- O 19 1.99538 -0.91995 53(g),144(v) 25. BD ( 2) C 3- O 19 1.98238 -0.38614 57(v),55(g),146(v) 26. BD ( 1) C 4- C 5 1.98058 -0.63513 59(g),53(g),188(v),187(v) 58(g),122(v),127(v),61(v) 349(v),52(v),162(g),60(g) 129(v),170(g),147(g) 27. BD ( 2) C 4- C 5 1.86249 -0.28177 55(v),62(v),189(v),126(v) 28. BD ( 1) C 4- H 18 1.97169 -0.48128 59(v),54(v),60(v),165(v) 52(v),56(g),123(v),129(v) 349(g) 29. BD ( 1) C 5- C 6 1.97652 -0.57781 56(g),209(v),63(g),64(v) 144(v),71(v),61(g),297(v) 58(v),145(v),148(v),210(v) 180(g) 30. BD ( 1) C 5- H 17 1.97082 -0.48043 53(v),63(v),58(v),144(v) 187(v),56(g),349(r) 31. BD ( 1) C 6- C 7 1.97300 -0.58653 63(g),56(v),74(v),64(g) 68(v),231(v),59(g),165(v) 297(v),232(v),65(g),302(v) 238(v) 32. BD ( 2) C 6- C 7 1.61711 -0.25107 57(v),72(v),67(v),299(v) 233(v),167(v) 33. BD ( 1) C 6- C 11 1.97210 -0.58524 61(g),65(v),59(g),71(g) 73(v),275(v),165(v),209(v) 74(g),60(v),276(v),168(v) 34. BD ( 1) C 7- C 8 1.97812 -0.59911 59(v),61(g),66(g),70(v) 188(v),253(v),187(v),68(g) 65(g),254(v) 35. BD ( 1) C 7- H 16 1.98073 -0.48840 63(v),66(v),231(v),187(v) 68(v) 36. BD ( 1) C 8- C 9 1.97829 -0.59626 65(v),73(v),64(g),69(g) 275(v),209(v),210(v),68(g) 276(v),70(g) 37. BD ( 2) C 8- C 9 1.64681 -0.25529 62(v),72(v),277(v),213(v) 38. BD ( 1) C 8- H 15 1.98053 -0.48644 61(v),69(v),253(v),209(v) 65(v),70(v) 39. BD ( 1) C 9- C 10 1.97936 -0.59505 68(v),297(v),74(v),71(g) 66(g),231(v),298(v),232(v) 70(g),73(g) 40. BD ( 1) C 9- H 14 1.98125 -0.48724 64(v),71(v),231(v),275(v) 68(v),73(v) 41. BD ( 1) C 10- C 11 1.97777 -0.59049 59(v),187(v),63(g),70(v) 69(g),253(v),254(v),74(g) 73(g),195(v) 42. BD ( 2) C 10- C 11 1.64935 -0.24985 67(v),62(v),255(v) 43. BD ( 1) C 10- H 13 1.98066 -0.48114 63(v),66(v),253(v),297(v) 70(v),74(v) 44. BD ( 1) C 11- H 12 1.97811 -0.46924 61(v),69(v),187(v),275(v) 73(v),71(g),63(g) 45. BD ( 1) C 20- H 21 1.98203 -0.47585 48(v) 46. BD ( 1) C 20- H 22 1.98845 -0.47442 50(v),48(v) 47. BD ( 1) C 20- H 23 1.98845 -0.47442 51(v),48(v) ------ non-Lewis ---------------------------------- 48. BD*( 1) C 1- O 2 0.03140 0.25623 49. BD*( 1) C 1- C 20 0.00697 0.38441 50. BD*( 1) C 1- H 24 0.02132 0.38906 51. BD*( 1) C 1- H 25 0.02132 0.38906 52. BD*( 1) O 2- C 3 0.09981 0.35477 53. BD*( 1) C 3- C 4 0.06028 0.42839 54. BD*( 1) C 3- O 19 0.02181 0.60844 55. BD*( 2) C 3- O 19 0.27982 0.00337 56. BD*( 1) C 4- C 5 0.01264 0.61866 57. BD*( 2) C 4- C 5 0.12307 0.03235 58. BD*( 1) C 4- H 18 0.01259 0.42589 59. BD*( 1) C 5- C 6 0.02801 0.47979 60. BD*( 1) C 5- H 17 0.01288 0.40886 61. BD*( 1) C 6- C 7 0.02156 0.54848 62. BD*( 2) C 6- C 7 0.38841 0.02424 63. BD*( 1) C 6- C 11 0.02566 0.55926 64. BD*( 1) C 7- C 8 0.01436 0.57617 65. BD*( 1) C 7- H 16 0.01470 0.42144 66. BD*( 1) C 8- C 9 0.01603 0.56715 67. BD*( 2) C 8- C 9 0.33344 0.02565 68. BD*( 1) C 8- H 15 0.01434 0.42446 69. BD*( 1) C 9- C 10 0.01614 0.56832 70. BD*( 1) C 9- H 14 0.01425 0.42674 71. BD*( 1) C 10- C 11 0.01473 0.58177 72. BD*( 2) C 10- C 11 0.28484 0.03485 73. BD*( 1) C 10- H 13 0.01457 0.43051 74. BD*( 1) C 11- H 12 0.02101 0.47423 75. BD*( 1) C 20- H 21 0.00422 0.39073 76. BD*( 1) C 20- H 22 0.00841 0.39595 77. BD*( 1) C 20- H 23 0.00841 0.39595 78. RY ( 1) C 1 0.00289 1.17770 79. RY ( 2) C 1 0.00165 1.44848 80. RY ( 3) C 1 0.00141 1.06766 81. RY ( 4) C 1 0.00101 1.66049 82. RY ( 5) C 1 0.00067 1.54639 83. RY ( 6) C 1 0.00062 1.81868 84. RY ( 7) C 1 0.00025 4.76316 85. RY ( 8) C 1 0.00009 3.46197 86. RY ( 9) C 1 0.00005 1.74144 87. RY (10) C 1 0.00004 4.45323 88. RY (11) C 1 0.00003 2.39375 89. RY (12) C 1 0.00001 2.47951 90. RY (13) C 1 0.00001 2.90177 91. RY (14) C 1 0.00000 1.70977 92. RY (15) C 1 0.00000 2.72431 93. RY (16) C 1 0.00000 6.02874 94. RY (17) C 1 0.00000 5.95365 95. RY (18) C 1 0.00000 2.02507 96. RY (19) C 1 0.00000 1.41381 97. RY (20) C 1 0.00000 3.34786 98. RY (21) C 1 0.00000 3.56158 99. RY (22) C 1 0.00000 4.89067 100. RY ( 1) O 2 0.00455 0.84825 101. RY ( 2) O 2 0.00323 0.57130 102. RY ( 3) O 2 0.00247 1.54810 103. RY ( 4) O 2 0.00058 1.87002 104. RY ( 5) O 2 0.00039 1.92996 105. RY ( 6) O 2 0.00023 2.59431 106. RY ( 7) O 2 0.00018 2.20193 107. RY ( 8) O 2 0.00015 2.55166 108. RY ( 9) O 2 0.00006 1.86771 109. RY (10) O 2 0.00004 2.50677 110. RY (11) O 2 0.00003 2.03044 111. RY (12) O 2 0.00002 2.74280 112. RY (13) O 2 0.00001 5.42895 113. RY (14) O 2 0.00000 5.08802 114. RY (15) O 2 0.00000 4.39812 115. RY (16) O 2 0.00000 6.69702 116. RY (17) O 2 0.00000 46.46885 117. RY (18) O 2 0.00000 4.78819 118. RY (19) O 2 0.00000 2.71400 119. RY (20) O 2 0.00000 6.67856 120. RY (21) O 2 0.00000 5.01830 121. RY (22) O 2 0.00000 8.30261 122. RY ( 1) C 3 0.01736 1.13329 123. RY ( 2) C 3 0.00556 1.28157 124. RY ( 3) C 3 0.00327 2.68161 125. RY ( 4) C 3 0.00282 2.14656 126. RY ( 5) C 3 0.00111 1.53906 127. RY ( 6) C 3 0.00107 4.09600 128. RY ( 7) C 3 0.00053 2.11125 129. RY ( 8) C 3 0.00052 3.69296 130. RY ( 9) C 3 0.00031 1.57006 131. RY (10) C 3 0.00014 4.91197 132. RY (11) C 3 0.00013 0.81809 133. RY (12) C 3 0.00004 2.09441 134. RY (13) C 3 0.00003 1.66750 135. RY (14) C 3 0.00002 2.40789 136. RY (15) C 3 0.00001 2.62876 137. RY (16) C 3 0.00001 1.49690 138. RY (17) C 3 0.00001 2.82045 139. RY (18) C 3 0.00000 5.06584 140. RY (19) C 3 0.00000 4.01121 141. RY (20) C 3 0.00000 3.09560 142. RY (21) C 3 0.00000 2.61353 143. RY (22) C 3 0.00000 2.56702 144. RY ( 1) C 4 0.00631 1.17718 145. RY ( 2) C 4 0.00234 0.99453 146. RY ( 3) C 4 0.00166 0.40989 147. RY ( 4) C 4 0.00082 3.08774 148. RY ( 5) C 4 0.00034 2.22689 149. RY ( 6) C 4 0.00023 3.80891 150. RY ( 7) C 4 0.00019 1.74137 151. RY ( 8) C 4 0.00013 2.85272 152. RY ( 9) C 4 0.00011 2.01246 153. RY (10) C 4 0.00007 2.73449 154. RY (11) C 4 0.00003 2.58226 155. RY (12) C 4 0.00002 1.74843 156. RY (13) C 4 0.00002 3.94025 157. RY (14) C 4 0.00001 0.77731 158. RY (15) C 4 0.00001 2.26133 159. RY (16) C 4 0.00001 3.47561 160. RY (17) C 4 0.00001 1.46923 161. RY (18) C 4 0.00000 4.47180 162. RY (19) C 4 0.00000 17.94940 163. RY (20) C 4 0.00000 2.77291 164. RY (21) C 4 0.00000 3.33515 165. RY ( 1) C 5 0.00898 1.06957 166. RY ( 2) C 5 0.00136 1.75008 167. RY ( 3) C 5 0.00101 1.24987 168. RY ( 4) C 5 0.00034 2.64940 169. RY ( 5) C 5 0.00033 3.61737 170. RY ( 6) C 5 0.00023 1.68349 171. RY ( 7) C 5 0.00020 4.43311 172. RY ( 8) C 5 0.00018 0.84854 173. RY ( 9) C 5 0.00014 1.33132 174. RY (10) C 5 0.00006 2.14631 175. RY (11) C 5 0.00005 3.88152 176. RY (12) C 5 0.00002 7.93659 177. RY (13) C 5 0.00002 4.20133 178. RY (14) C 5 0.00001 2.45257 179. RY (15) C 5 0.00001 3.90987 180. RY (16) C 5 0.00001 4.23652 181. RY (17) C 5 0.00000 2.75317 182. RY (18) C 5 0.00000 5.98505 183. RY (19) C 5 0.00000 0.50365 184. RY (20) C 5 0.00000 4.82763 185. RY (21) C 5 0.00000 2.97181 186. RY (22) C 5 0.00000 3.20521 187. RY ( 1) C 6 0.00804 1.26526 188. RY ( 2) C 6 0.00417 1.77489 189. RY ( 3) C 6 0.00104 0.69206 190. RY ( 4) C 6 0.00073 2.39688 191. RY ( 5) C 6 0.00054 3.35325 192. RY ( 6) C 6 0.00051 2.24491 193. RY ( 7) C 6 0.00040 2.67747 194. RY ( 8) C 6 0.00039 1.48387 195. RY ( 9) C 6 0.00025 3.83433 196. RY (10) C 6 0.00013 2.95113 197. RY (11) C 6 0.00009 1.88015 198. RY (12) C 6 0.00005 3.52760 199. RY (13) C 6 0.00004 3.77882 200. RY (14) C 6 0.00002 5.12934 201. RY (15) C 6 0.00001 3.28739 202. RY (16) C 6 0.00001 0.87435 203. RY (17) C 6 0.00000 2.26473 204. RY (18) C 6 0.00000 2.09034 205. RY (19) C 6 0.00000 3.40721 206. RY (20) C 6 0.00000 4.23585 207. RY (21) C 6 0.00000 2.80900 208. RY (22) C 6 0.00000 2.84619 209. RY ( 1) C 7 0.00623 1.38388 210. RY ( 2) C 7 0.00172 1.05660 211. RY ( 3) C 7 0.00116 0.55576 212. RY ( 4) C 7 0.00071 2.35678 213. RY ( 5) C 7 0.00055 1.85207 214. RY ( 6) C 7 0.00039 2.13115 215. RY ( 7) C 7 0.00019 3.15272 216. RY ( 8) C 7 0.00014 2.12278 217. RY ( 9) C 7 0.00007 0.95145 218. RY (10) C 7 0.00004 2.01046 219. RY (11) C 7 0.00003 7.13675 220. RY (12) C 7 0.00001 1.52639 221. RY (13) C 7 0.00001 5.95433 222. RY (14) C 7 0.00001 6.14686 223. RY (15) C 7 0.00001 5.94757 224. RY (16) C 7 0.00000 3.79117 225. RY (17) C 7 0.00000 0.66409 226. RY (18) C 7 0.00000 2.48661 227. RY (19) C 7 0.00000 2.68569 228. RY (20) C 7 0.00000 3.27663 229. RY (21) C 7 0.00000 3.43326 230. RY (22) C 7 0.00000 3.31592 231. RY ( 1) C 8 0.00623 1.38943 232. RY ( 2) C 8 0.00150 1.40188 233. RY ( 3) C 8 0.00101 0.40945 234. RY ( 4) C 8 0.00051 2.25584 235. RY ( 5) C 8 0.00041 2.59500 236. RY ( 6) C 8 0.00032 2.59345 237. RY ( 7) C 8 0.00009 2.94088 238. RY ( 8) C 8 0.00005 1.91795 239. RY ( 9) C 8 0.00004 2.38879 240. RY (10) C 8 0.00001 4.67964 241. RY (11) C 8 0.00001 3.20879 242. RY (12) C 8 0.00001 3.72425 243. RY (13) C 8 0.00001 1.00092 244. RY (14) C 8 0.00001 4.44833 245. RY (15) C 8 0.00000 2.60780 246. RY (16) C 8 0.00000 0.70281 247. RY (17) C 8 0.00000 2.62050 248. RY (18) C 8 0.00000 2.82281 249. RY (19) C 8 0.00000 3.11213 250. RY (20) C 8 0.00000 1.83705 251. RY (21) C 8 0.00000 12.81876 252. RY (22) C 8 0.00000 5.80108 253. RY ( 1) C 9 0.00611 1.38857 254. RY ( 2) C 9 0.00146 1.32092 255. RY ( 3) C 9 0.00111 0.40754 256. RY ( 4) C 9 0.00052 2.13984 257. RY ( 5) C 9 0.00042 2.52010 258. RY ( 6) C 9 0.00038 2.32926 259. RY ( 7) C 9 0.00008 3.41558 260. RY ( 8) C 9 0.00004 1.98149 261. RY ( 9) C 9 0.00003 2.04888 262. RY (10) C 9 0.00002 3.01967 263. RY (11) C 9 0.00001 3.23848 264. RY (12) C 9 0.00001 4.03133 265. RY (13) C 9 0.00000 0.80981 266. RY (14) C 9 0.00000 2.29192 267. RY (15) C 9 0.00000 1.63323 268. RY (16) C 9 0.00000 3.38471 269. RY (17) C 9 0.00000 17.28254 270. RY (18) C 9 0.00000 2.73343 271. RY (19) C 9 0.00000 2.05893 272. RY (20) C 9 0.00000 1.67336 273. RY (21) C 9 0.00000 3.30814 274. RY (22) C 9 0.00000 2.68772 275. RY ( 1) C 10 0.00621 1.37334 276. RY ( 2) C 10 0.00147 1.35803 277. RY ( 3) C 10 0.00089 0.39832 278. RY ( 4) C 10 0.00055 2.18259 279. RY ( 5) C 10 0.00042 2.32480 280. RY ( 6) C 10 0.00034 2.89591 281. RY ( 7) C 10 0.00009 2.21729 282. RY ( 8) C 10 0.00004 1.77725 283. RY ( 9) C 10 0.00004 3.38797 284. RY (10) C 10 0.00002 3.77315 285. RY (11) C 10 0.00001 2.98563 286. RY (12) C 10 0.00001 1.31316 287. RY (13) C 10 0.00001 4.73999 288. RY (14) C 10 0.00001 3.19470 289. RY (15) C 10 0.00000 4.51129 290. RY (16) C 10 0.00000 7.19551 291. RY (17) C 10 0.00000 2.20649 292. RY (18) C 10 0.00000 4.86986 293. RY (19) C 10 0.00000 1.90839 294. RY (20) C 10 0.00000 3.30441 295. RY (21) C 10 0.00000 1.03496 296. RY (22) C 10 0.00000 4.09221 297. RY ( 1) C 11 0.00589 1.36763 298. RY ( 2) C 11 0.00177 1.35459 299. RY ( 3) C 11 0.00120 0.46037 300. RY ( 4) C 11 0.00066 2.41535 301. RY ( 5) C 11 0.00042 2.23017 302. RY ( 6) C 11 0.00031 3.59922 303. RY ( 7) C 11 0.00029 2.88638 304. RY ( 8) C 11 0.00016 2.74683 305. RY ( 9) C 11 0.00009 2.40151 306. RY (10) C 11 0.00008 2.05273 307. RY (11) C 11 0.00006 3.41806 308. RY (12) C 11 0.00005 1.23617 309. RY (13) C 11 0.00002 3.64687 310. RY (14) C 11 0.00001 4.13178 311. RY (15) C 11 0.00001 0.89863 312. RY (16) C 11 0.00001 8.92849 313. RY (17) C 11 0.00000 3.03360 314. RY (18) C 11 0.00000 4.39645 315. RY (19) C 11 0.00000 3.23759 316. RY (20) C 11 0.00000 2.78237 317. RY (21) C 11 0.00000 1.80390 318. RY (22) C 11 0.00000 3.28647 319. RY ( 1) H 12 0.00077 1.34043 320. RY ( 2) H 12 0.00031 2.70424 321. RY ( 3) H 12 0.00012 1.84377 322. RY ( 4) H 12 0.00008 2.22137 323. RY ( 5) H 12 0.00006 2.25736 324. RY ( 1) H 13 0.00088 1.15354 325. RY ( 2) H 13 0.00017 2.51189 326. RY ( 3) H 13 0.00014 1.81411 327. RY ( 4) H 13 0.00008 2.28107 328. RY ( 5) H 13 0.00002 2.20089 329. RY ( 1) H 14 0.00080 1.21212 330. RY ( 2) H 14 0.00014 1.80789 331. RY ( 3) H 14 0.00013 2.40403 332. RY ( 4) H 14 0.00007 2.28869 333. RY ( 5) H 14 0.00002 2.16910 334. RY ( 1) H 15 0.00097 1.10581 335. RY ( 2) H 15 0.00016 2.49466 336. RY ( 3) H 15 0.00014 1.79688 337. RY ( 4) H 15 0.00007 2.26154 338. RY ( 5) H 15 0.00002 2.14996 339. RY ( 1) H 16 0.00085 0.95184 340. RY ( 2) H 16 0.00023 2.68122 341. RY ( 3) H 16 0.00016 1.80960 342. RY ( 4) H 16 0.00007 2.28112 343. RY ( 5) H 16 0.00002 2.17474 344. RY ( 1) H 17 0.00130 0.73159 345. RY ( 2) H 17 0.00016 2.20125 346. RY ( 3) H 17 0.00015 1.76793 347. RY ( 4) H 17 0.00009 2.72867 348. RY ( 5) H 17 0.00003 2.12440 349. RY ( 1) H 18 0.00121 0.94682 350. RY ( 2) H 18 0.00016 2.55285 351. RY ( 3) H 18 0.00014 1.77433 352. RY ( 4) H 18 0.00007 2.41144 353. RY ( 5) H 18 0.00004 2.09809 354. RY ( 1) O 19 0.00186 0.93719 355. RY ( 2) O 19 0.00181 0.45046 356. RY ( 3) O 19 0.00031 1.59747 357. RY ( 4) O 19 0.00017 3.45193 358. RY ( 5) O 19 0.00016 2.14018 359. RY ( 6) O 19 0.00009 1.55730 360. RY ( 7) O 19 0.00008 2.12010 361. RY ( 8) O 19 0.00006 2.12595 362. RY ( 9) O 19 0.00003 2.63380 363. RY (10) O 19 0.00002 2.51212 364. RY (11) O 19 0.00002 1.58817 365. RY (12) O 19 0.00001 3.23447 366. RY (13) O 19 0.00000 4.88962 367. RY (14) O 19 0.00000 2.15419 368. RY (15) O 19 0.00000 5.34905 369. RY (16) O 19 0.00000 25.08021 370. RY (17) O 19 0.00000 6.36984 371. RY (18) O 19 0.00000 6.22802 372. RY (19) O 19 0.00000 6.17220 373. RY (20) O 19 0.00000 9.20804 374. RY (21) O 19 0.00000 9.62587 375. RY (22) O 19 0.00000 19.37592 376. RY ( 1) C 20 0.00196 0.84869 377. RY ( 2) C 20 0.00081 0.86732 378. RY ( 3) C 20 0.00025 5.50306 379. RY ( 4) C 20 0.00011 3.40592 380. RY ( 5) C 20 0.00007 2.15312 381. RY ( 6) C 20 0.00005 1.79235 382. RY ( 7) C 20 0.00002 1.48674 383. RY ( 8) C 20 0.00001 1.75562 384. RY ( 9) C 20 0.00001 1.13013 385. RY (10) C 20 0.00000 6.16774 386. RY (11) C 20 0.00000 2.53874 387. RY (12) C 20 0.00000 1.47377 388. RY (13) C 20 0.00000 1.47275 389. RY (14) C 20 0.00000 3.90361 390. RY (15) C 20 0.00000 0.62175 391. RY (16) C 20 0.00000 3.36764 392. RY (17) C 20 0.00000 3.54346 393. RY (18) C 20 0.00000 3.68118 394. RY (19) C 20 0.00000 4.31146 395. RY (20) C 20 0.00000 3.31716 396. RY (21) C 20 0.00000 3.66718 397. RY (22) C 20 0.00000 3.74106 398. RY ( 1) H 21 0.00062 0.50448 399. RY ( 2) H 21 0.00009 2.14776 400. RY ( 3) H 21 0.00004 2.32240 401. RY ( 4) H 21 0.00004 1.86202 402. RY ( 5) H 21 0.00001 2.21007 403. RY ( 1) H 22 0.00113 0.55164 404. RY ( 2) H 22 0.00010 2.45115 405. RY ( 3) H 22 0.00007 1.97245 406. RY ( 4) H 22 0.00003 2.05501 407. RY ( 5) H 22 0.00001 2.09658 408. RY ( 1) H 23 0.00113 0.55164 409. RY ( 2) H 23 0.00010 2.45115 410. RY ( 3) H 23 0.00007 1.97245 411. RY ( 4) H 23 0.00003 2.05501 412. RY ( 5) H 23 0.00001 2.09658 413. RY ( 1) H 24 0.00134 0.52759 414. RY ( 2) H 24 0.00017 2.12560 415. RY ( 3) H 24 0.00008 2.43221 416. RY ( 4) H 24 0.00003 2.19605 417. RY ( 5) H 24 0.00002 2.15777 418. RY ( 1) H 25 0.00134 0.52759 419. RY ( 2) H 25 0.00017 2.12560 420. RY ( 3) H 25 0.00008 2.43221 421. RY ( 4) H 25 0.00003 2.19605 422. RY ( 5) H 25 0.00002 2.15777 ------------------------------- Total Lewis 91.88034 ( 97.7450%) Valence non-Lewis 1.94699 ( 2.0713%) Rydberg non-Lewis 0.17267 ( 0.1837%) ------------------------------- Total unit 1 94.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 2 2 19 2 END BOND S 1 2 S 1 20 S 1 24 S 1 25 S 2 3 S 3 4 D 3 19 D 4 5 S 4 18 S 5 6 S 5 17 D 6 7 S 6 11 S 7 8 S 7 16 D 8 9 S 8 15 S 9 10 S 9 14 D 10 11 S 10 13 S 11 12 S 20 21 S 20 22 S 20 23 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 7260510 words of 99450125 available 112 candidate reference structure(s) calculated by SR LEWIS NRT is currently configured to handle 20 reference structures, which is insufficient for the present calculation. Increase this number to at least 30 using the NRTREF keyword in the $NBO keylist. Reducing rho* threshold to 0.47 above minimum (rhomin=2.11966) Initial loops searched 125 bonding pattern(s); 4 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 1.86 kcal/mol for reference 3 Delocalization list threshold set to 1.86 kcal/mol for reference 4 Reference 1: rho*=2.12696, f(w)=0.96198 converged after 125 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 2: rho*=2.11966, f(w)=0.96179 converged after 120 iterations Warning: reference structure has lower weight than 1 of the secondaries Reference 3: rho*=2.44640, f(w)=0.95675 converged after 118 iterations low weight, neglected in multi-reference treatment Reference 4: rho*=2.43911, f(w)=0.95607 converged after 116 iterations Warning: reference structure has lower weight than 54 of the secondaries Multi-ref( 3): D(W)=0.03396, F(W)=0.22390 converged after 208 iterations 1 reference structure has low weight (<35.0% of 11.8%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 0.43093 2.12696 0.04761 0.96198 0.97662 0.97662 2 0.41399 2.11966 0.04739 0.96179 0.97648 0.97648 4 0.15507 2.43911 0.05849 0.95562 0.96321 0.96321 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2. O 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 1 6. C 0 0 0 0 1 0 2 0 0 0 1 0 0 0 0 0 0 7. C 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 1 0 8. C 0 0 0 0 0 0 1 0 2 0 0 0 0 0 1 0 0 9. C 0 0 0 0 0 0 0 2 0 1 0 0 0 1 0 0 0 10. C 0 0 0 0 0 0 0 0 1 0 2 0 1 0 0 0 0 11. C 0 0 0 0 0 1 0 0 0 2 0 1 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 15. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 16. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 17. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 18. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 19. O 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. C 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 23. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 24. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 21 22 23 24 25 ---- --- --- --- --- --- --- --- --- 1. C 0 0 1 0 0 0 1 1 2. O 0 0 0 0 0 0 0 0 3. C 0 2 0 0 0 0 0 0 4. C 1 0 0 0 0 0 0 0 5. C 0 0 0 0 0 0 0 0 6. C 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 0 0 0 8. C 0 0 0 0 0 0 0 0 9. C 0 0 0 0 0 0 0 0 10. C 0 0 0 0 0 0 0 0 11. C 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 15. H 0 0 0 0 0 0 0 0 16. H 0 0 0 0 0 0 0 0 17. H 0 0 0 0 0 0 0 0 18. H 0 0 0 0 0 0 0 0 19. O 0 2 0 0 0 0 0 0 20. C 0 0 0 1 1 1 0 0 21. H 0 0 1 0 0 0 0 0 22. H 0 0 1 0 0 0 0 0 23. H 0 0 1 0 0 0 0 0 24. H 0 0 0 0 0 0 0 0 25. H 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1*(2) 21.54 2* 15.67 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11) 3 (2) 8.88 O 2- C 3, ( C 3- O 19), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( O 2), O 19 4*(2) 4.35 O 2- C 3, ( C 3- O 19), ( O 2), O 19 5 2.75 C 3- C 4, ( C 3- O 19), ( C 4- C 5), O 19 6 2.50 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 6 7 2.42 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 4 8 2.40 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 4 9 2.15 C 3- C 4, ( C 3- O 19), ( C 4- C 5), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), O 19 10 2.09 ( O 2- C 3), C 3- O 19, ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), O 2, ( O 19) 11 2.01 ( O 2- C 3), C 3- O 19, O 2, ( O 19) 12 1.61 ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 8 13 1.22 ( C 6- C 7), C 6- C 11, ( C 10- C 11), C 10 14 (2) 1.09 ( C 3- C 4), C 3- O 19, ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 4, ( O 19) 15 1.05 ( C 6- C 7), C 6- C 11, ( C 10- C 11), C 7 16 (2) 1.05 ( C 3- C 4), C 3- O 19, C 4, ( O 19) 17 0.85 O 2- C 3, ( C 3- O 19), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( O 2), C 4, O 19 18 0.79 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7 19 0.77 ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11 20 0.58 ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11 21 0.49 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9 22 0.43 O 2- C 3, ( C 3- O 19), ( C 6- C 7), C 7- C 8, ( C 8- C 9), ( O 2), C 6, O 19 23 0.40 O 2- C 3, ( C 3- O 19), ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( O 2), C 8, O 19 24 0.36 ( C 1- O 2), C 1- C 20, ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 20- H 21), O 2 25 0.35 ( C 1- O 2), O 2- C 3, ( C 3- C 4), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 1 26 0.34 ( C 1- O 2), C 1- C 20, ( C 20- H 21), O 2 27 0.34 ( C 1- O 2), O 2- C 3, ( C 3- C 4), C 1 28 0.32 O 2- C 3, ( C 3- O 19), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( O 2), C 7, O 19 29 0.31 O 2- C 3, ( C 3- C 4), ( O 2), C 4 30 0.31 C 4- C 5, ( C 4- H 18), ( C 5- H 17), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), H 17 31 0.29 C 3- C 4, ( C 3- O 19), ( C 4- C 5), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 5 32 0.29 C 4- C 5, ( C 4- H 18), ( C 5- H 17), H 17 33 0.27 C 3- C 4, ( C 3- O 19), ( C 4- C 5), C 5 34 0.27 ( C 6- C 7), ( C 6- C 7), C 6- C 11, C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 11- H 12), C 7 35 0.26 C 7- C 8, ( C 7- H 16), ( C 8- C 9), C 9- C 10, ( C 10- C 11), H 16 36 0.26 C 1- O 2, ( C 1- H 24), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( O 2), H 24 37 0.26 C 1- O 2, ( C 1- H 25), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( O 2), H 25 38 0.25 C 1- O 2, ( C 1- H 24), ( O 2), H 24 39 0.25 C 1- O 2, ( C 1- H 25), ( O 2), H 25 40 0.25 ( C 6- C 7), C 6- C 11, ( C 11- H 12), C 7 41 0.25 C 1- C 20, ( C 1- H 24), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 20- H 22), H 22 42 0.25 C 1- C 20, ( C 1- H 25), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 20- H 23), H 23 43 0.25 C 6- C 7, ( C 6- C 11), ( C 7- H 16), H 16 44 0.24 C 1- C 20, ( C 1- H 24), ( C 20- H 22), H 22 45 0.24 C 1- C 20, ( C 1- H 25), ( C 20- H 23), H 23 46 0.23 ( C 6- C 7), C 6- C 11, C 7- C 8, C 7- C 8, ( C 7- H 16), ( C 8- C 9), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 9 47 0.23 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 10- C 11), ( C 10- H 13), H 13 48 0.23 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- H 15), ( C 10- C 11), C 10 49 0.23 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 11- H 12), H 12- O 19, C 11, ( O 19) 50 0.23 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 11- H 12), C 11- O 19, H 12, ( O 19) 51 0.22 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- H 13), C 6 52 0.22 C 1- C 20, ( C 1- H 24), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 20- H 22), H 24 53 0.22 C 1- C 20, ( C 1- H 25), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 20- H 23), H 25 54 0.22 ( C 11- H 12), H 12- O 19, C 11, ( O 19) 55 0.22 C 7- C 8, ( C 7- H 16), ( C 8- C 9), C 9 56 0.22 ( C 8- C 9), C 9- C 10, ( C 10- H 13), H 13 57 0.22 C 8- C 9, ( C 8- H 15), ( C 9- C 10), C 10 58 0.22 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- H 15), ( C 10- C 11), H 15 59 0.22 C 4- C 5, ( C 4- H 18), ( C 5- H 17), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), H 18 60 0.22 ( C 11- H 12), C 11- O 19, H 12, ( O 19) 61 0.21 C 8- C 9, ( C 8- H 15), ( C 9- C 10), H 15 62 0.21 C 1- C 20, ( C 1- H 24), ( C 20- H 22), H 24 63 0.21 C 1- C 20, ( C 1- H 25), ( C 20- H 23), H 25 64 0.21 ( C 6- C 11), C 10- C 11, ( C 10- H 13), C 6 65 0.21 C 4- C 5, ( C 4- H 18), ( C 5- H 17), H 18 66 0.20 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 9- H 14), ( C 10- C 11), ( C 10- C 11), H 14 67 0.20 C 9- C 10, ( C 9- H 14), ( C 10- C 11), H 14 68 0.19 C 1- O 2, ( C 1- C 20), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( O 2), C 20 69 0.19 ( C 6- C 7), C 6- C 11, C 9- C 10, ( C 9- H 14), ( C 10- C 11), H 14 70 0.19 ( C 7- C 8), C 8- C 9, ( C 9- H 14), H 14 71 0.19 C 1- O 2, ( C 1- C 20), ( O 2), C 20 72 0.19 O 2- C 3, O 2- C 3, ( C 3- O 19), ( C 3- O 19), ( O 2), ( O 2), O 19, O 19 73 0.18 ( C 4- C 5), ( C 5- C 6), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 5, C 6 74 0.17 ( C 4- C 5), ( C 5- C 6), C 5, C 6 75 0.17 ( C 6- C 7), ( C 6- C 7), C 6- C 11, C 7- C 8, C 7- C 8, ( C 8- C 9), ( C 8- H 15), C 9- C 10, ( C 10- C 11), H 15 76 0.17 C 5- C 6, ( C 5- H 17), ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11 77 0.17 ( C 6- C 7), C 6- C 11, C 9- C 10, ( C 9- H 14), ( C 10- C 11), C 7 78 0.17 ( C 6- C 7), C 7- C 8, ( C 8- H 15), H 15 79 0.17 C 5- C 6, ( C 5- H 17), ( C 6- C 11), C 11 80 0.16 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 9- H 14), ( C 10- C 11), ( C 10- C 11), C 11 81 0.16 ( C 3- C 4), C 4- C 5, ( C 5- H 17), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 3 82 0.16 O 2- C 3, ( C 3- O 19), C 4- C 5, ( C 4- H 18), ( C 5- C 6), ( O 2), C 6, O 19 83 0.16 ( C 7- C 8), C 8- C 9, ( C 9- H 14), C 7 84 0.16 ( C 3- C 4), C 4- C 5, ( C 5- H 17), C 3 85 0.16 C 9- C 10, ( C 9- H 14), ( C 10- C 11), C 11 86 0.15 C 1- O 2, ( C 1- C 20), ( O 2- C 3), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 3 87 0.14 ( C 6- C 7), C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- H 13), H 13 88 0.14 ( C 6- C 11), C 10- C 11, ( C 10- H 13), H 13 89 0.14 C 1- O 2, ( C 1- C 20), ( O 2- C 3), C 3 90 0.14 ( C 1- O 2), C 1- C 20, ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 20- H 21), H 21 91 0.13 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), ( C 11- H 12), C 9 92 0.13 ( C 1- O 2), O 2- C 3, O 2- C 3, ( C 3- C 4), ( C 3- O 19), C 1, ( O 2), O 19 93 0.13 ( C 1- O 2), C 1- C 20, ( C 20- H 21), H 21 94 0.13 ( C 9- C 10), C 10- C 11, ( C 11- H 12), C 9 95 0.13 ( C 5- C 6), C 6- C 11, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 5 96 0.13 ( C 5- C 6), ( C 6- C 7), C 6- C 11, C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), ( C 10- C 11), C 5 97 0.12 ( C 6- C 7), C 6- C 11, C 7- C 8, C 7- C 8, ( C 7- H 16), ( C 8- C 9), ( C 8- C 9), C 9- C 10, ( C 10- C 11), H 16 98 0.12 ( C 5- C 6), C 6- C 7, ( C 7- C 8), C 5 99 0.12 ( C 5- C 6), C 6- C 11, ( C 10- C 11), C 5 100 0.12 C 7- C 8, ( C 7- H 16), ( C 8- C 9), H 16 101 0.12 ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), ( C 8- C 9), C 9- C 10, C 9- C 10, ( C 10- C 11), ( C 10- H 13), C 8 102 0.12 ( C 6- C 7), ( C 6- C 7), C 6- C 11, C 7- C 8, C 7- C 8, ( C 8- C 9), ( C 8- H 15), C 9- C 10, ( C 10- C 11), C 6 103 0.11 ( C 5- C 6), ( C 6- C 7), ( C 6- C 7), C 6- C 11, C 7- C 8, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 5, C 6 104 0.11 ( C 6- C 7), C 7- C 8, ( C 8- H 15), C 6 105 0.11 ( C 8- C 9), C 9- C 10, ( C 10- H 13), C 8 106 0.11 C 3- C 4, ( C 3- O 19), ( C 4- C 5), ( O 2), C 5, O 19 107 0.11 ( C 5- C 6), ( C 6- C 7), C 5, C 6 108 0.11 C 7- C 8, ( C 7- H 16), ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 11 109 0.10 ( C 1- O 2), C 1- C 20, O 2- C 3, ( C 3- O 19), ( C 20- H 21), O 19 110 0.10 C 6- C 7, ( C 6- C 11), ( C 7- H 16), C 11 111 0.10 O 2- C 3, ( C 3- O 19), ( C 11- H 12), C 11- O 19, ( O 2), H 12 112 0.10 ( C 5- C 6), C 6- C 11, ( C 8- C 9), C 9- C 10, ( C 10- C 11), C 8 113-237 5.44 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0083 0.9980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.5974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.4007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 0.9980 1.8480 1.1484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.5974 --- 0.6207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.4007 --- 0.5277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.1484 0.0096 1.0174 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6207 --- 0.9536 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.5277 --- 0.0638 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.0174 0.0905 1.8745 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.9536 --- 1.7702 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0638 --- 0.1044 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.8745 0.0251 1.0552 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.7702 --- 0.9648 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1044 --- 0.0904 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.0552 0.0526 1.4612 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.9648 --- 1.4064 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0904 --- 0.0548 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4612 0.0367 1.4611 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4064 --- 1.4123 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0548 --- 0.0489 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4611 0.0298 1.5089 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4123 --- 1.4621 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0489 --- 0.0468 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5089 0.0162 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4621 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0468 --- 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4549 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4038 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0511 11. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4055 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3372 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0683 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9836 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7774 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2062 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9832 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7761 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2071 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9837 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7816 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2021 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.9806 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7896 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.1910 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.9811 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7721 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2091 0.0000 0.0000 0.0000 0.0000 0.0000 19. O t 0.0000 0.0000 1.8215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.1171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.7044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. C t 1.0254 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9811 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7721 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2091 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9806 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7896 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1910 0.0000 6. C t 0.0000 1.4055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.3372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9837 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7816 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2021 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9832 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7761 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2071 0.0000 0.0000 0.0000 9. C t 1.4549 0.0000 0.0000 0.0000 0.9836 0.0000 0.0000 0.0000 0.0000 c 1.4038 0.0000 0.0000 0.0000 0.7774 0.0000 0.0000 0.0000 0.0000 i 0.0511 0.0000 0.0000 0.0000 0.2062 0.0000 0.0000 0.0000 0.0000 10. C t 0.0235 1.5144 0.0000 0.9840 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.4642 0.0000 0.7759 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0503 0.0000 0.2081 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 1.5144 0.0362 0.9789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.4642 --- 0.7264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0503 --- 0.2525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9789 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7264 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2525 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.9840 0.0000 0.0000 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7759 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2081 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0090 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. O t 0.0000 0.0055 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0055 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 21 22 23 24 25 ---- ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 1.0254 0.0000 0.0000 0.0000 0.9836 0.9836 c 0.0000 0.9825 0.0000 0.0000 0.0000 0.7942 0.7942 i 0.0000 0.0429 0.0000 0.0000 0.0000 0.1894 0.1894 2. O t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 1.8215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.1171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.7044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. O t 2.1617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. C t 0.0000 0.0038 0.9893 0.9892 0.9892 0.0000 0.0000 c 0.0000 --- 0.7890 0.7861 0.7861 0.0000 0.0000 i 0.0000 --- 0.2003 0.2031 0.2031 0.0000 0.0000 21. H t 0.0000 0.9893 0.0027 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7890 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2003 --- 0.0000 0.0000 0.0000 0.0000 22. H t 0.0000 0.9892 0.0000 0.0056 0.0000 0.0000 0.0000 c 0.0000 0.7861 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.2031 0.0000 --- 0.0000 0.0000 0.0000 23. H t 0.0000 0.9892 0.0000 0.0000 0.0056 0.0000 0.0000 c 0.0000 0.7861 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.2031 0.0000 0.0000 --- 0.0000 0.0000 24. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0108 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 25. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0108 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. C 3.9907 3.1683 0.8225 2. O 2.1465 1.2181 0.9284 3. C 3.9873 2.6914 1.2959 4. C 3.8730 3.4958 0.3773 5. C 3.9103 3.5245 0.3858 6. C 3.9220 3.7084 0.2136 7. C 3.9061 3.6002 0.3058 8. C 3.9532 3.6504 0.3028 9. C 3.9474 3.6432 0.3042 10. C 3.9534 3.6439 0.3095 11. C 3.9044 3.5278 0.3766 12. H 0.9841 0.7264 0.2577 13. H 0.9840 0.7759 0.2081 14. H 0.9836 0.7774 0.2062 15. H 0.9832 0.7761 0.2071 16. H 0.9837 0.7816 0.2021 17. H 0.9806 0.7896 0.1910 18. H 0.9811 0.7721 0.2091 19. O 1.8322 1.1171 0.7150 20. C 3.9931 3.3436 0.6495 21. H 0.9893 0.7890 0.2003 22. H 0.9892 0.7861 0.2031 23. H 0.9892 0.7861 0.2031 24. H 0.9836 0.7942 0.1894 25. H 0.9836 0.7942 0.1894 $NRTSTR STR ! Wgt = 21.54% LONE 2 2 19 2 END BOND S 1 2 S 1 20 S 1 24 S 1 25 S 2 3 S 3 4 D 3 19 D 4 5 S 4 18 S 5 6 S 5 17 D 6 7 S 6 11 S 7 8 S 7 16 D 8 9 S 8 15 S 9 10 S 9 14 D 10 11 S 10 13 S 11 12 S 20 21 S 20 22 S 20 23 END END STR ! Wgt = 15.67% LONE 2 2 19 2 END BOND S 1 2 S 1 20 S 1 24 S 1 25 S 2 3 S 3 4 D 3 19 D 4 5 S 4 18 S 5 6 S 5 17 S 6 7 D 6 11 D 7 8 S 7 16 S 8 9 S 8 15 D 9 10 S 9 14 S 10 11 S 10 13 S 11 12 S 20 21 S 20 22 S 20 23 END END STR ! Wgt = 4.35% LONE 2 1 19 3 END BOND S 1 2 S 1 20 S 1 24 S 1 25 D 2 3 S 3 4 S 3 19 D 4 5 S 4 18 S 5 6 S 5 17 D 6 7 S 6 11 S 7 8 S 7 16 D 8 9 S 8 15 S 9 10 S 9 14 D 10 11 S 10 13 S 11 12 S 20 21 S 20 22 S 20 23 END END $END Maximum scratch memory used by NBO was 7476222 words Maximum scratch memory used by G09NBO was 989886 words Read Unf file /scratch/webmo-13362/124584/Gau-11076.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title cis-Ethyl cinnamate NAtoms= 25 NBasis= 423 NBsUse= 422 ICharg= 0 Multip= 1 NE= 94 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 25 LenBuf= 4000 N= 25 0 0 0 0 Recovered energy= -577.017758465 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\C11H12O2\ZDANOVSKAIA\24-M ay-2017\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom= Connectivity\\cis-Ethyl cinnamate\\0,1\C\O,1,1.444511994\C,2,1.3569307 74,1,116.0784194\C,3,1.472739764,2,109.0735832,1,180.,0\C,4,1.34935651 2,3,131.4584409,2,180.,0\C,5,1.46312124,4,136.3633794,3,0.,0\C,6,1.407 526424,5,116.049569,4,180.,0\C,7,1.386379722,6,121.5053637,5,180.,0\C, 8,1.391330891,7,119.7618809,6,0.,0\C,9,1.392085609,8,119.5791398,7,0., 0\C,6,1.405256552,7,117.9330317,8,0.,0\H,11,1.078844029,6,119.2696093, 7,180.,0\H,10,1.083702906,11,119.2756644,6,180.,0\H,9,1.083702639,8,12 0.1791362,7,180.,0\H,8,1.083456517,9,120.3080946,10,180.,0\H,7,1.08450 3004,8,119.4103173,9,180.,0\H,5,1.087726989,6,111.2087488,7,0.,0\H,4,1 .083210081,5,116.0932743,6,180.,0\O,3,1.212584032,4,128.8058281,5,0.,0 \C,1,1.51342603,2,107.663439,3,180.,0\H,20,1.09234787,1,109.6508077,2, 180.,0\H,20,1.091450892,1,111.0328959,2,-60.3663477,0\H,20,1.091450892 ,1,111.0328959,2,60.3663477,0\H,1,1.091553712,2,108.6496701,3,-58.4306 4347,0\H,1,1.091553712,2,108.6496701,3,58.43064347,0\\Version=EM64L-G0 9RevD.01\State=1-A'\HF=-577.0177585\RMSD=7.344e-09\Dipole=-0.3042451,0 .,0.2529034\Quadrupole=2.5780054,-6.8037848,4.2257794,0.,4.6638361,0.\ PG=CS [SG(C11H8O2),X(H4)]\\@ THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 38 minutes 30.9 seconds. File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Wed May 24 10:27:51 2017.