Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/473918/Gau-3388.inp" -scrdir="/scratch/webmo-13362/473918/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3389. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Apr-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ----------------------------------- C19H15(+1) perpendicular trityl D3h ----------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 14 A20 13 D19 0 H 14 B22 13 A21 18 D20 0 C 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 C 25 B25 24 A24 1 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 C 28 B28 27 A27 26 D26 0 H 29 B29 28 A28 27 D27 0 H 28 B30 27 A29 26 D28 0 H 27 B31 26 A30 25 D29 0 H 26 B32 25 A31 24 D30 0 H 25 B33 24 A32 29 D31 0 Variables: B1 1.46399 B2 1.40693 B3 1.39397 B4 1.39467 B5 1.39467 B6 1.39397 B7 1.08499 B8 1.08585 B9 1.0851 B10 1.08585 B11 1.08499 B12 1.46399 B13 1.40693 B14 1.39396 B15 1.39467 B16 1.39467 B17 1.39396 B18 1.08499 B19 1.08585 B20 1.08509 B21 1.08585 B22 1.08499 B23 1.46399 B24 1.40693 B25 1.39396 B26 1.39467 B27 1.39467 B28 1.39396 B29 1.08499 B30 1.08585 B31 1.08509 B32 1.08585 B33 1.08499 A1 119.63655 A2 118.974 A3 120.74961 A4 119.82588 A5 120.74961 A6 120.08368 A7 120.42591 A8 120.08706 A9 118.82449 A10 120.94233 A11 120.00002 A12 119.63655 A13 118.974 A14 120.74961 A15 119.82587 A16 120.74961 A17 120.0837 A18 120.42587 A19 120.08706 A20 118.82451 A21 120.9423 A22 120.00002 A23 119.63655 A24 118.974 A25 120.74961 A26 119.82587 A27 120.74961 A28 120.0837 A29 120.42587 A30 120.08706 A31 118.82451 A32 120.9423 D1 180. D2 0. D3 0. D4 0. D5 180. D6 180. D7 180. D8 180. D9 180. D10 -90. D11 89.99997 D12 -179.99999 D13 0.00001 D14 0.00003 D15 -0.00003 D16 -179.99996 D17 179.99999 D18 179.99996 D19 -179.99996 D20 180. D21 90. D22 -89.99997 D23 179.99999 D24 -0.00001 D25 -0.00003 D26 0.00003 D27 179.99996 D28 -179.99999 D29 -179.99996 D30 179.99996 D31 -180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.463987 3 6 0 1.222877 0.000000 2.159710 4 6 0 1.206758 0.000000 3.553582 5 6 0 0.000000 0.000000 4.252751 6 6 0 -1.206758 0.000000 3.553582 7 6 0 -1.222877 0.000000 2.159710 8 1 0 -2.167935 0.000000 1.626738 9 1 0 -2.151956 0.000000 4.088067 10 1 0 0.000000 0.000000 5.337846 11 1 0 2.151956 0.000000 4.088067 12 1 0 2.167935 0.000000 1.626738 13 6 0 0.000000 1.267850 -0.731994 14 6 0 1.222877 1.870364 -1.079855 15 6 0 1.206758 3.077492 -1.776791 16 6 0 0.000000 3.682990 -2.126376 17 6 0 -1.206758 3.077492 -1.776791 18 6 0 -1.222877 1.870364 -1.079855 19 1 0 -2.167935 1.408796 -0.813369 20 1 0 -2.151956 3.540370 -2.044034 21 1 0 0.000000 4.622710 -2.668923 22 1 0 2.151956 3.540370 -2.044034 23 1 0 2.167935 1.408796 -0.813369 24 6 0 0.000000 -1.267850 -0.731994 25 6 0 1.222877 -1.870364 -1.079855 26 6 0 1.206758 -3.077492 -1.776791 27 6 0 0.000000 -3.682990 -2.126376 28 6 0 -1.206758 -3.077492 -1.776791 29 6 0 -1.222877 -1.870364 -1.079855 30 1 0 -2.167935 -1.408796 -0.813369 31 1 0 -2.151956 -3.540370 -2.044034 32 1 0 0.000000 -4.622710 -2.668923 33 1 0 2.151956 -3.540370 -2.044034 34 1 0 2.167935 -1.408796 -0.813369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463987 0.000000 3 C 2.481889 1.406932 0.000000 4 C 3.752894 2.413021 1.393965 0.000000 5 C 4.252751 2.788764 2.424098 1.394669 0.000000 6 C 3.752894 2.413021 2.801072 2.413516 1.394669 7 C 2.481889 1.406932 2.445754 2.801072 2.424098 8 H 2.710391 2.174035 3.432443 3.886037 3.405273 9 H 4.619871 3.393628 3.886909 3.400975 2.158248 10 H 5.337846 3.873859 3.405287 2.154034 1.085095 11 H 4.619871 3.393628 2.140502 1.085851 2.158248 12 H 2.710391 2.174035 1.084986 2.153274 3.405273 13 C 1.463987 2.535700 3.385975 4.629241 5.143455 14 C 2.481890 3.385974 3.740728 4.996725 5.781901 15 C 3.752893 4.629240 4.996725 6.154984 6.876234 16 C 4.252751 5.143454 5.781901 6.876235 7.365981 17 C 3.752893 4.629240 5.556089 6.611270 6.876234 18 C 2.481890 3.385974 4.469313 5.556089 5.781901 19 H 2.710391 3.445432 4.724565 5.695921 5.687725 20 H 4.619871 5.428752 6.449433 7.426203 7.537548 21 H 5.337846 6.200838 6.795629 7.845080 8.323402 22 H 4.619871 5.428752 5.573946 6.690361 7.537548 23 H 2.710391 3.445432 3.423016 4.688158 5.687725 24 C 1.463987 2.535700 3.385975 4.629241 5.143455 25 C 2.481890 3.385974 3.740728 4.996725 5.781901 26 C 3.752893 4.629240 4.996725 6.154984 6.876234 27 C 4.252751 5.143454 5.781901 6.876235 7.365981 28 C 3.752893 4.629240 5.556089 6.611270 6.876234 29 C 2.481890 3.385974 4.469313 5.556089 5.781901 30 H 2.710391 3.445432 4.724565 5.695921 5.687725 31 H 4.619871 5.428752 6.449433 7.426203 7.537548 32 H 5.337846 6.200838 6.795629 7.845080 8.323402 33 H 4.619871 5.428752 5.573946 6.690361 7.537548 34 H 2.710391 3.445432 3.423016 4.688158 5.687725 6 7 8 9 10 6 C 0.000000 7 C 1.393965 0.000000 8 H 2.153274 1.084986 0.000000 9 H 1.085851 2.140502 2.461381 0.000000 10 H 2.154034 3.405287 4.297937 2.488546 0.000000 11 H 3.400975 3.886909 4.971881 4.303912 2.488546 12 H 3.886037 3.432443 4.335870 4.971881 4.297937 13 C 4.629241 3.385975 3.445432 5.428752 6.200839 14 C 5.556089 4.469313 4.724565 6.449432 6.795629 15 C 6.611270 5.556089 5.695921 7.426202 7.845080 16 C 6.876235 5.781901 5.687726 7.537548 8.323402 17 C 6.154984 4.996725 4.688158 6.690360 7.845080 18 C 4.996725 3.740728 3.423016 5.573945 6.795629 19 H 4.688158 3.423016 2.817593 5.099906 6.672488 20 H 6.690361 5.573946 5.099906 7.080740 8.465063 21 H 7.845080 6.795629 6.672488 8.465062 9.245420 22 H 7.426203 6.449433 6.683580 8.286166 8.465063 23 H 5.695921 4.724565 5.170938 6.683580 6.672488 24 C 4.629241 3.385975 3.445432 5.428752 6.200839 25 C 5.556089 4.469313 4.724565 6.449432 6.795629 26 C 6.611270 5.556089 5.695921 7.426202 7.845080 27 C 6.876235 5.781901 5.687726 7.537548 8.323402 28 C 6.154984 4.996725 4.688158 6.690360 7.845080 29 C 4.996725 3.740728 3.423016 5.573945 6.795629 30 H 4.688158 3.423016 2.817593 5.099906 6.672488 31 H 6.690361 5.573946 5.099906 7.080740 8.465063 32 H 7.845080 6.795629 6.672488 8.465062 9.245420 33 H 7.426203 6.449433 6.683580 8.286166 8.465063 34 H 5.695921 4.724565 5.170938 6.683580 6.672488 11 12 13 14 15 11 H 0.000000 12 H 2.461381 0.000000 13 C 5.428752 3.445432 0.000000 14 C 5.573945 3.423016 1.406932 0.000000 15 C 6.690360 4.688158 2.413021 1.393965 0.000000 16 C 7.537548 5.687726 2.788764 2.424097 1.394669 17 C 7.426202 5.695921 2.413021 2.801072 2.413516 18 C 6.449432 4.724565 1.406932 2.445754 2.801072 19 H 6.683580 5.170938 2.174035 3.432443 3.886037 20 H 8.286166 6.683580 3.393628 3.886909 3.400976 21 H 8.465062 6.672488 3.873858 3.405286 2.154034 22 H 7.080740 5.099906 3.393628 2.140502 1.085852 23 H 5.099906 2.817593 2.174035 1.084986 2.153274 24 C 5.428752 3.445432 2.535700 3.385974 4.629240 25 C 5.573945 3.423016 3.385974 3.740728 4.996725 26 C 6.690360 4.688158 4.629240 4.996725 6.154984 27 C 7.537548 5.687726 5.143454 5.781901 6.876234 28 C 7.426202 5.695921 4.629240 5.556089 6.611270 29 C 6.449432 4.724565 3.385974 4.469313 5.556089 30 H 6.683580 5.170938 3.445431 4.724565 5.695921 31 H 8.286166 6.683580 5.428752 6.449433 7.426202 32 H 8.465062 6.672488 6.200838 6.795629 7.845080 33 H 7.080740 5.099906 5.428752 5.573946 6.690360 34 H 5.099906 2.817593 3.445431 3.423016 4.688158 16 17 18 19 20 16 C 0.000000 17 C 1.394669 0.000000 18 C 2.424097 1.393965 0.000000 19 H 3.405274 2.153274 1.084986 0.000000 20 H 2.158248 1.085852 2.140502 2.461382 0.000000 21 H 1.085095 2.154034 3.405286 4.297937 2.488546 22 H 2.158248 3.400976 3.886909 4.971881 4.303912 23 H 3.405274 3.886037 3.432443 4.335870 4.971881 24 C 5.143454 4.629240 3.385974 3.445431 5.428752 25 C 5.781901 5.556089 4.469313 4.724565 6.449433 26 C 6.876234 6.611270 5.556089 5.695921 7.426202 27 C 7.365980 6.876234 5.781901 5.687725 7.537548 28 C 6.876234 6.154984 4.996725 4.688158 6.690360 29 C 5.781901 4.996725 3.740728 3.423016 5.573946 30 H 5.687725 4.688158 3.423016 2.817592 5.099905 31 H 7.537548 6.690360 5.573946 5.099905 7.080740 32 H 8.323401 7.845080 6.795629 6.672487 8.465062 33 H 7.537548 7.426202 6.449433 6.683580 8.286165 34 H 5.687725 5.695921 4.724565 5.170937 6.683580 21 22 23 24 25 21 H 0.000000 22 H 2.488546 0.000000 23 H 4.297937 2.461382 0.000000 24 C 6.200838 5.428752 3.445431 0.000000 25 C 6.795629 5.573946 3.423016 1.406932 0.000000 26 C 7.845080 6.690360 4.688158 2.413021 1.393965 27 C 8.323401 7.537548 5.687725 2.788764 2.424097 28 C 7.845080 7.426202 5.695921 2.413021 2.801072 29 C 6.795629 6.449433 4.724565 1.406932 2.445754 30 H 6.672487 6.683580 5.170937 2.174035 3.432443 31 H 8.465062 8.286165 6.683580 3.393628 3.886909 32 H 9.245420 8.465062 6.672487 3.873858 3.405286 33 H 8.465062 7.080740 5.099905 3.393628 2.140502 34 H 6.672487 5.099905 2.817592 2.174035 1.084986 26 27 28 29 30 26 C 0.000000 27 C 1.394669 0.000000 28 C 2.413516 1.394669 0.000000 29 C 2.801072 2.424097 1.393965 0.000000 30 H 3.886037 3.405274 2.153274 1.084986 0.000000 31 H 3.400976 2.158248 1.085852 2.140502 2.461382 32 H 2.154034 1.085095 2.154034 3.405286 4.297937 33 H 1.085852 2.158248 3.400976 3.886909 4.971881 34 H 2.153274 3.405274 3.886037 3.432443 4.335870 31 32 33 34 31 H 0.000000 32 H 2.488546 0.000000 33 H 4.303912 2.488546 0.000000 34 H 4.971881 4.297937 2.461382 0.000000 Stoichiometry C19H15(1+) Framework group C3V[C3(C),3SGV(C6H5)] Deg. of freedom 22 Full point group C3V NOp 6 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 -0.000000 0.000000 0.000000 2 6 0 0.000000 1.463987 0.000000 3 6 0 0.000000 2.159710 1.222877 4 6 0 -0.000000 3.553582 1.206758 5 6 0 0.000000 4.252751 0.000000 6 6 0 -0.000000 3.553582 -1.206758 7 6 0 0.000000 2.159710 -1.222877 8 1 0 0.000000 1.626738 -2.167935 9 1 0 0.000000 4.088067 -2.151956 10 1 0 0.000000 5.337846 0.000000 11 1 0 0.000000 4.088067 2.151956 12 1 0 0.000000 1.626738 2.167935 13 6 0 1.267850 -0.731994 0.000000 14 6 0 1.870364 -1.079855 1.222877 15 6 0 3.077492 -1.776791 1.206758 16 6 0 3.682990 -2.126376 0.000000 17 6 0 3.077492 -1.776791 -1.206758 18 6 0 1.870364 -1.079855 -1.222877 19 1 0 1.408797 -0.813369 -2.167935 20 1 0 3.540370 -2.044034 -2.151956 21 1 0 4.622710 -2.668923 0.000000 22 1 0 3.540370 -2.044034 2.151956 23 1 0 1.408797 -0.813369 2.167935 24 6 0 -1.267850 -0.731994 0.000000 25 6 0 -1.870364 -1.079855 1.222877 26 6 0 -3.077492 -1.776791 1.206758 27 6 0 -3.682990 -2.126376 0.000000 28 6 0 -3.077492 -1.776791 -1.206758 29 6 0 -1.870364 -1.079855 -1.222877 30 1 0 -1.408797 -0.813369 -2.167935 31 1 0 -3.540370 -2.044034 -2.151956 32 1 0 -4.622710 -2.668923 0.000000 33 1 0 -3.540370 -2.044034 2.151956 34 1 0 -1.408797 -0.813369 2.167935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3723700 0.3723700 0.2321979 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 25 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 26 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 27 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 28 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 29 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 31 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 32 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 33 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 34 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 187 symmetry adapted cartesian basis functions of A' symmetry. There are 128 symmetry adapted cartesian basis functions of A" symmetry. There are 187 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 315 basis functions, 592 primitive gaussians, 315 cartesian basis functions 64 alpha electrons 64 beta electrons nuclear repulsion energy 1253.9095940899 Hartrees. NAtoms= 34 NActive= 34 NUniq= 12 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 315 RedAO= T EigKep= 4.72D-04 NBF= 187 128 NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 187 128 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (E) (E) (A2) Virtual (A1) (E) (E) (E) (E) (A2) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (E) (E) (A2) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -732.739720010 A.U. after 15 cycles NFock= 15 Conv=0.93D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A2) (A2) Virtual (A1) (E) (E) (E) (E) (A2) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A2) (E) (E) (A2) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.48639 -10.36600 -10.36600 -10.36598 -10.34619 Alpha occ. eigenvalues -- -10.34619 -10.34619 -10.34618 -10.34618 -10.34618 Alpha occ. eigenvalues -- -10.32843 -10.32843 -10.32843 -10.32840 -10.32840 Alpha occ. eigenvalues -- -10.32840 -10.32317 -10.32317 -10.32317 -1.04978 Alpha occ. eigenvalues -- -0.99887 -0.99887 -0.95680 -0.89437 -0.89437 Alpha occ. eigenvalues -- -0.89289 -0.88821 -0.88821 -0.82547 -0.76192 Alpha occ. eigenvalues -- -0.75489 -0.75489 -0.74445 -0.74445 -0.70482 Alpha occ. eigenvalues -- -0.67141 -0.67141 -0.63885 -0.61440 -0.61440 Alpha occ. eigenvalues -- -0.61221 -0.58942 -0.58942 -0.57974 -0.56986 Alpha occ. eigenvalues -- -0.56986 -0.56905 -0.56184 -0.56184 -0.51064 Alpha occ. eigenvalues -- -0.51064 -0.49999 -0.49812 -0.49593 -0.48485 Alpha occ. eigenvalues -- -0.48485 -0.48483 -0.48483 -0.39671 -0.39671 Alpha occ. eigenvalues -- -0.39349 -0.39349 -0.38839 -0.37674 Alpha virt. eigenvalues -- -0.31048 -0.15767 -0.15767 -0.14622 -0.14622 Alpha virt. eigenvalues -- -0.13116 -0.12386 -0.07746 -0.04329 -0.01741 Alpha virt. eigenvalues -- -0.01741 0.00840 0.00840 0.01221 0.03214 Alpha virt. eigenvalues -- 0.03214 0.03370 0.04616 0.04616 0.04629 Alpha virt. eigenvalues -- 0.05513 0.07136 0.08152 0.08152 0.09019 Alpha virt. eigenvalues -- 0.09019 0.10869 0.14386 0.14386 0.15216 Alpha virt. eigenvalues -- 0.17530 0.17530 0.18243 0.18243 0.19056 Alpha virt. eigenvalues -- 0.19300 0.19300 0.22115 0.23658 0.23658 Alpha virt. eigenvalues -- 0.27834 0.34086 0.34838 0.34838 0.35355 Alpha virt. eigenvalues -- 0.35355 0.38267 0.39760 0.39760 0.40795 Alpha virt. eigenvalues -- 0.41153 0.41462 0.41462 0.41802 0.41802 Alpha virt. eigenvalues -- 0.42468 0.43457 0.43457 0.43478 0.43478 Alpha virt. eigenvalues -- 0.46044 0.46341 0.46341 0.48005 0.48183 Alpha virt. eigenvalues -- 0.48417 0.48435 0.48435 0.48623 0.48623 Alpha virt. eigenvalues -- 0.49636 0.49636 0.50967 0.51742 0.53100 Alpha virt. eigenvalues -- 0.53100 0.55567 0.55567 0.61065 0.61547 Alpha virt. eigenvalues -- 0.61729 0.61729 0.62034 0.62034 0.62126 Alpha virt. eigenvalues -- 0.65341 0.68136 0.71421 0.71421 0.71876 Alpha virt. eigenvalues -- 0.72266 0.72266 0.72547 0.72628 0.72891 Alpha virt. eigenvalues -- 0.72891 0.73416 0.76774 0.76774 0.77804 Alpha virt. eigenvalues -- 0.77804 0.78965 0.81960 0.81960 0.81975 Alpha virt. eigenvalues -- 0.81975 0.82950 0.85579 0.85579 0.86400 Alpha virt. eigenvalues -- 0.86400 0.88409 0.90824 0.97521 0.97521 Alpha virt. eigenvalues -- 0.99057 0.99057 1.00703 1.01082 1.01082 Alpha virt. eigenvalues -- 1.03396 1.04204 1.04843 1.04843 1.06597 Alpha virt. eigenvalues -- 1.10230 1.10951 1.14141 1.14141 1.21413 Alpha virt. eigenvalues -- 1.21413 1.28560 1.29421 1.29421 1.30940 Alpha virt. eigenvalues -- 1.31877 1.31877 1.32957 1.33057 1.33488 Alpha virt. eigenvalues -- 1.33488 1.34223 1.34223 1.35377 1.36963 Alpha virt. eigenvalues -- 1.37143 1.37143 1.41175 1.41175 1.46169 Alpha virt. eigenvalues -- 1.59064 1.60422 1.60422 1.63445 1.66603 Alpha virt. eigenvalues -- 1.66603 1.66695 1.66695 1.68768 1.75162 Alpha virt. eigenvalues -- 1.76153 1.76153 1.76390 1.76390 1.77970 Alpha virt. eigenvalues -- 1.77970 1.80077 1.80077 1.81002 1.81643 Alpha virt. eigenvalues -- 1.83623 1.83623 1.90020 1.90020 1.90786 Alpha virt. eigenvalues -- 1.91111 1.97583 1.97583 1.97778 1.98726 Alpha virt. eigenvalues -- 2.00596 2.00596 2.00671 2.00671 2.01268 Alpha virt. eigenvalues -- 2.01563 2.09386 2.09386 2.10276 2.10276 Alpha virt. eigenvalues -- 2.13758 2.13758 2.15015 2.16105 2.16105 Alpha virt. eigenvalues -- 2.16376 2.17323 2.20351 2.26238 2.26238 Alpha virt. eigenvalues -- 2.37309 2.37309 2.38345 2.43399 2.43550 Alpha virt. eigenvalues -- 2.43550 2.48382 2.48382 2.50101 2.50101 Alpha virt. eigenvalues -- 2.50371 2.55025 2.56744 2.57359 2.57359 Alpha virt. eigenvalues -- 2.57978 2.57978 2.59196 2.59341 2.63114 Alpha virt. eigenvalues -- 2.63114 2.67935 2.67935 2.68122 2.81331 Alpha virt. eigenvalues -- 2.81331 2.87475 2.93435 2.93435 3.25946 Alpha virt. eigenvalues -- 3.25946 3.27030 3.93188 3.95790 3.95790 Alpha virt. eigenvalues -- 3.96352 3.98037 3.98037 3.98552 4.02842 Alpha virt. eigenvalues -- 4.02842 4.13454 4.18070 4.19332 4.19332 Alpha virt. eigenvalues -- 4.27856 4.27856 4.31711 4.57972 4.58398 Alpha virt. eigenvalues -- 4.58398 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (E)--O (E)--O (A1)--O (E)--O Eigenvalues -- -10.48639 -10.36600 -10.36600 -10.36598 -10.34619 1 1 C 1S 0.99317 0.00000 0.00000 -0.00254 -0.00000 2 2S 0.04945 -0.00000 0.00000 0.00066 -0.00000 3 2PX 0.00000 0.00000 -0.00019 0.00000 -0.00000 4 2PY -0.00000 -0.00019 0.00000 -0.00000 0.00000 5 2PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 6 3S -0.01805 0.00000 0.00000 -0.00531 0.00000 7 3PX 0.00000 0.00000 0.00596 0.00000 -0.00000 8 3PY 0.00000 0.00596 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 10 4XX -0.00848 0.00018 0.00000 -0.00057 -0.00000 11 4YY -0.00848 -0.00018 0.00000 -0.00057 0.00000 12 4ZZ -0.00882 -0.00000 0.00000 0.00016 0.00000 13 4XY 0.00000 0.00000 0.00021 0.00000 -0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.00000 -0.00003 16 2 C 1S 0.00136 0.81068 0.00000 0.57303 -0.00000 17 2S -0.00002 0.04157 0.00000 0.02845 -0.00000 18 2PX 0.00000 0.00000 -0.00033 0.00000 -0.00000 19 2PY 0.00020 -0.00077 0.00000 -0.00011 -0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00036 21 3S 0.00327 -0.02103 0.00000 -0.00868 0.00000 22 3PX 0.00000 0.00000 0.00044 0.00000 -0.00000 23 3PY -0.00134 0.00365 0.00000 -0.00442 0.00000 24 3PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00196 25 4XX -0.00005 -0.00739 0.00000 -0.00563 -0.00000 26 4YY -0.00043 -0.00735 0.00000 -0.00518 -0.00000 27 4ZZ -0.00007 -0.00704 0.00000 -0.00542 -0.00000 28 4XY 0.00000 0.00000 0.00006 0.00000 -0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 30 4YZ -0.00000 0.00000 0.00000 0.00000 0.00017 31 3 C 1S -0.00001 0.01016 0.00000 0.00712 -0.57309 32 2S -0.00005 0.00007 0.00000 0.00001 -0.02865 33 2PX 0.00000 0.00000 0.00001 0.00000 -0.00000 34 2PY 0.00017 0.00014 0.00000 0.00009 0.00009 35 2PZ 0.00002 0.00028 0.00000 0.00017 0.00027 36 3S -0.00194 0.00495 0.00000 0.00450 0.00890 37 3PX 0.00000 0.00000 -0.00031 0.00000 -0.00000 38 3PY -0.00235 -0.00173 0.00000 0.00043 0.00051 39 3PZ 0.00021 -0.00208 0.00000 -0.00254 -0.00130 40 4XX -0.00006 -0.00023 0.00000 -0.00021 0.00549 41 4YY -0.00007 -0.00029 0.00000 -0.00031 0.00531 42 4ZZ 0.00010 -0.00049 0.00000 -0.00022 0.00535 43 4XY 0.00000 0.00000 0.00005 0.00000 -0.00000 44 4XZ 0.00000 0.00000 0.00005 0.00000 -0.00000 45 4YZ 0.00003 -0.00008 0.00000 -0.00008 -0.00004 46 4 C 1S -0.00005 0.00011 0.00000 0.00004 -0.00895 47 2S -0.00025 0.00010 0.00000 -0.00003 -0.00020 48 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00000 49 2PY -0.00001 -0.00003 0.00000 0.00004 -0.00016 50 2PZ -0.00001 -0.00004 0.00000 0.00002 -0.00002 51 3S 0.00341 -0.00143 0.00000 -0.00183 -0.00273 52 3PX 0.00000 0.00000 0.00013 0.00000 -0.00000 53 3PY -0.00167 0.00017 0.00000 0.00035 0.00127 54 3PZ -0.00079 0.00172 0.00000 0.00082 0.00049 55 4XX -0.00010 0.00005 0.00000 -0.00002 0.00016 56 4YY 0.00006 0.00008 0.00000 0.00006 0.00030 57 4ZZ -0.00002 0.00002 0.00000 0.00001 0.00021 58 4XY 0.00000 0.00000 -0.00001 0.00000 -0.00000 59 4XZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 60 4YZ 0.00001 0.00002 0.00000 0.00002 -0.00003 61 5 C 1S 0.00001 -0.00009 0.00000 -0.00007 0.00000 62 2S 0.00007 -0.00016 0.00000 -0.00014 0.00000 63 2PX 0.00000 0.00000 0.00001 0.00000 -0.00000 64 2PY -0.00000 -0.00002 0.00000 0.00004 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00005 66 3S -0.00130 0.00289 0.00000 0.00171 -0.00000 67 3PX 0.00000 0.00000 -0.00009 0.00000 -0.00000 68 3PY 0.00136 -0.00137 0.00000 -0.00100 0.00000 69 3PZ -0.00000 0.00000 0.00000 0.00000 -0.00005 70 4XX 0.00001 -0.00005 0.00000 -0.00006 0.00000 71 4YY -0.00000 0.00000 0.00000 -0.00001 0.00000 72 4ZZ 0.00000 0.00001 0.00000 0.00001 0.00000 73 4XY 0.00000 0.00000 0.00001 0.00000 -0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 75 4YZ -0.00000 -0.00000 0.00000 -0.00000 0.00004 76 6 C 1S -0.00005 0.00011 0.00000 0.00004 0.00895 77 2S -0.00025 0.00010 0.00000 -0.00003 0.00020 78 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00000 79 2PY -0.00001 -0.00003 0.00000 0.00004 0.00016 80 2PZ 0.00001 0.00004 0.00000 -0.00002 -0.00002 81 3S 0.00341 -0.00143 0.00000 -0.00183 0.00273 82 3PX 0.00000 0.00000 0.00013 0.00000 -0.00000 83 3PY -0.00167 0.00017 0.00000 0.00035 -0.00127 84 3PZ 0.00079 -0.00172 0.00000 -0.00082 0.00049 85 4XX -0.00010 0.00005 0.00000 -0.00002 -0.00016 86 4YY 0.00006 0.00008 0.00000 0.00006 -0.00030 87 4ZZ -0.00002 0.00002 0.00000 0.00001 -0.00021 88 4XY 0.00000 0.00000 -0.00001 0.00000 -0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 90 4YZ -0.00001 -0.00002 0.00000 -0.00002 -0.00003 91 7 C 1S -0.00001 0.01016 0.00000 0.00712 0.57316 92 2S -0.00005 0.00007 0.00000 0.00001 0.02866 93 2PX 0.00000 0.00000 0.00001 0.00000 -0.00000 94 2PY 0.00017 0.00014 0.00000 0.00009 -0.00009 95 2PZ -0.00002 -0.00028 0.00000 -0.00017 0.00027 96 3S -0.00194 0.00495 0.00000 0.00450 -0.00890 97 3PX 0.00000 0.00000 -0.00031 0.00000 -0.00000 98 3PY -0.00235 -0.00173 0.00000 0.00043 -0.00051 99 3PZ -0.00021 0.00208 0.00000 0.00254 -0.00130 100 4XX -0.00006 -0.00023 0.00000 -0.00021 -0.00549 101 4YY -0.00007 -0.00029 0.00000 -0.00031 -0.00531 102 4ZZ 0.00010 -0.00049 0.00000 -0.00022 -0.00535 103 4XY 0.00000 0.00000 0.00005 0.00000 -0.00000 104 4XZ 0.00000 0.00000 -0.00005 0.00000 -0.00000 105 4YZ -0.00003 0.00008 0.00000 0.00008 -0.00004 106 8 H 1S -0.00016 -0.00013 0.00000 0.00003 -0.00023 107 2S -0.00024 -0.00018 0.00000 0.00056 0.00091 108 9 H 1S -0.00002 -0.00010 0.00000 -0.00002 -0.00001 109 2S 0.00037 -0.00043 0.00000 -0.00008 0.00016 110 10 H 1S -0.00009 0.00001 0.00000 0.00002 -0.00000 111 2S -0.00034 0.00030 0.00000 0.00026 -0.00000 112 11 H 1S -0.00002 -0.00010 0.00000 -0.00002 0.00001 113 2S 0.00037 -0.00043 0.00000 -0.00008 -0.00016 114 12 H 1S -0.00016 -0.00013 0.00000 0.00003 0.00023 115 2S -0.00024 -0.00018 0.00000 0.00056 -0.00091 116 13 C 1S 0.00136 -0.40534 0.70207 0.57303 0.00000 117 2S -0.00002 -0.02079 0.03600 0.02845 0.00000 118 2PX 0.00017 0.00019 -0.00066 -0.00009 0.00000 119 2PY -0.00010 -0.00044 0.00019 0.00005 -0.00000 120 2PZ 0.00000 -0.00000 0.00000 0.00000 -0.00018 121 3S 0.00327 0.01052 -0.01822 -0.00868 -0.00000 122 3PX -0.00116 -0.00139 0.00284 -0.00383 -0.00000 123 3PY 0.00067 0.00124 -0.00139 0.00221 0.00000 124 3PZ -0.00000 0.00000 -0.00000 -0.00000 0.00098 125 4XX -0.00033 0.00372 -0.00635 -0.00529 0.00000 126 4YY -0.00015 0.00365 -0.00641 -0.00552 0.00000 127 4ZZ -0.00007 0.00352 -0.00610 -0.00542 0.00000 128 4XY 0.00019 0.00004 -0.00000 -0.00022 -0.00000 129 4XZ -0.00000 -0.00000 0.00000 0.00000 -0.00007 130 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00006 131 14 C 1S -0.00001 -0.00508 0.00880 0.00712 0.28654 132 2S -0.00005 -0.00003 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155 4XX -0.00410 156 4YY -0.01775 157 4ZZ 0.01090 158 4XY 0.00532 159 4XZ 0.01042 160 4YZ 0.00552 161 16 C 1S 1.99190 162 2S 0.71627 163 2PX 0.71291 164 2PY 0.60180 165 2PZ 0.75987 166 3S 0.51419 167 3PX 0.27938 168 3PY 0.35745 169 3PZ 0.16263 170 4XX 0.00368 171 4YY -0.01610 172 4ZZ 0.00036 173 4XY 0.00574 174 4XZ 0.00962 175 4YZ 0.00687 176 17 C 1S 1.99189 177 2S 0.71607 178 2PX 0.70238 179 2PY 0.60156 180 2PZ 0.76986 181 3S 0.52132 182 3PX 0.23447 183 3PY 0.34438 184 3PZ 0.23291 185 4XX -0.00410 186 4YY -0.01775 187 4ZZ 0.01090 188 4XY 0.00532 189 4XZ 0.01042 190 4YZ 0.00552 191 18 C 1S 1.99187 192 2S 0.71232 193 2PX 0.71182 194 2PY 0.62792 195 2PZ 0.73483 196 3S 0.50612 197 3PX 0.27453 198 3PY 0.37898 199 3PZ 0.19751 200 4XX -0.00353 201 4YY -0.01766 202 4ZZ 0.00960 203 4XY 0.00496 204 4XZ 0.01169 205 4YZ 0.00614 206 19 H 1S 0.53062 207 2S 0.30395 208 20 H 1S 0.52688 209 2S 0.28872 210 21 H 1S 0.52771 211 2S 0.28916 212 22 H 1S 0.52688 213 2S 0.28872 214 23 H 1S 0.53062 215 2S 0.30395 216 24 C 1S 1.99207 217 2S 0.71555 218 2PX 0.68898 219 2PY 0.65272 220 2PZ 0.76521 221 3S 0.43810 222 3PX 0.16651 223 3PY 0.32410 224 3PZ 0.13571 225 4XX -0.00327 226 4YY -0.01842 227 4ZZ 0.00570 228 4XY 0.00679 229 4XZ 0.00800 230 4YZ 0.00776 231 25 C 1S 1.99187 232 2S 0.71232 233 2PX 0.71182 234 2PY 0.62792 235 2PZ 0.73483 236 3S 0.50612 237 3PX 0.27453 238 3PY 0.37898 239 3PZ 0.19751 240 4XX -0.00353 241 4YY -0.01766 242 4ZZ 0.00960 243 4XY 0.00496 244 4XZ 0.01169 245 4YZ 0.00614 246 26 C 1S 1.99189 247 2S 0.71607 248 2PX 0.70238 249 2PY 0.60156 250 2PZ 0.76986 251 3S 0.52132 252 3PX 0.23447 253 3PY 0.34438 254 3PZ 0.23291 255 4XX -0.00410 256 4YY -0.01775 257 4ZZ 0.01090 258 4XY 0.00532 259 4XZ 0.01042 260 4YZ 0.00552 261 27 C 1S 1.99190 262 2S 0.71627 263 2PX 0.71291 264 2PY 0.60180 265 2PZ 0.75987 266 3S 0.51419 267 3PX 0.27938 268 3PY 0.35745 269 3PZ 0.16263 270 4XX 0.00368 271 4YY -0.01610 272 4ZZ 0.00036 273 4XY 0.00574 274 4XZ 0.00962 275 4YZ 0.00687 276 28 C 1S 1.99189 277 2S 0.71607 278 2PX 0.70238 279 2PY 0.60156 280 2PZ 0.76986 281 3S 0.52132 282 3PX 0.23447 283 3PY 0.34438 284 3PZ 0.23291 285 4XX -0.00410 286 4YY -0.01775 287 4ZZ 0.01090 288 4XY 0.00532 289 4XZ 0.01042 290 4YZ 0.00552 291 29 C 1S 1.99187 292 2S 0.71232 293 2PX 0.71182 294 2PY 0.62792 295 2PZ 0.73483 296 3S 0.50612 297 3PX 0.27453 298 3PY 0.37898 299 3PZ 0.19751 300 4XX -0.00353 301 4YY -0.01766 302 4ZZ 0.00960 303 4XY 0.00496 304 4XZ 0.01169 305 4YZ 0.00614 306 30 H 1S 0.53062 307 2S 0.30395 308 31 H 1S 0.52688 309 2S 0.28872 310 32 H 1S 0.52771 311 2S 0.28916 312 33 H 1S 0.52688 313 2S 0.28872 314 34 H 1S 0.53062 315 2S 0.30395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.336190 0.328329 -0.044583 0.005234 0.000551 0.005234 2 C 0.328329 4.866740 0.516121 -0.017995 -0.031970 -0.017995 3 C -0.044583 0.516121 4.921707 0.533493 -0.041021 -0.045453 4 C 0.005234 -0.017995 0.533493 4.822206 0.550079 -0.020662 5 C 0.000551 -0.031970 -0.041021 0.550079 4.816090 0.550079 6 C 0.005234 -0.017995 -0.045453 -0.020662 0.550079 4.822206 7 C -0.044583 0.516121 -0.026558 -0.045453 -0.041021 0.533493 8 H -0.007839 -0.054423 0.003817 0.000350 0.004168 -0.030530 9 H -0.000165 0.003739 0.000999 0.003962 -0.035049 0.362732 10 H 0.000005 0.000569 0.004728 -0.038402 0.365457 -0.038402 11 H -0.000165 0.003739 -0.038306 0.362732 -0.035049 0.003962 12 H -0.007839 -0.054423 0.365382 -0.030530 0.004168 0.000350 13 C 0.328329 -0.079055 -0.003479 0.000056 0.000038 0.000056 14 C -0.044583 -0.003479 0.000949 -0.000022 0.000001 0.000001 15 C 0.005234 0.000056 -0.000022 -0.000000 0.000000 -0.000000 16 C 0.000551 0.000038 0.000001 0.000000 -0.000000 0.000000 17 C 0.005234 0.000056 0.000001 -0.000000 0.000000 -0.000000 18 C -0.044583 -0.003479 0.000051 0.000001 0.000001 -0.000022 19 H -0.007839 -0.000327 -0.000027 0.000001 0.000000 0.000023 20 H -0.000165 -0.000001 0.000000 -0.000000 -0.000000 0.000000 21 H 0.000005 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 H -0.000165 -0.000001 0.000000 0.000000 -0.000000 -0.000000 23 H -0.007839 -0.000327 0.000917 0.000023 0.000000 0.000001 24 C 0.328329 -0.079055 -0.003479 0.000056 0.000038 0.000056 25 C -0.044583 -0.003479 0.000949 -0.000022 0.000001 0.000001 26 C 0.005234 0.000056 -0.000022 -0.000000 0.000000 -0.000000 27 C 0.000551 0.000038 0.000001 0.000000 -0.000000 0.000000 28 C 0.005234 0.000056 0.000001 -0.000000 0.000000 -0.000000 29 C -0.044583 -0.003479 0.000051 0.000001 0.000001 -0.000022 30 H -0.007839 -0.000327 -0.000027 0.000001 0.000000 0.000023 31 H -0.000165 -0.000001 0.000000 -0.000000 -0.000000 0.000000 32 H 0.000005 0.000000 -0.000000 -0.000000 0.000000 -0.000000 33 H -0.000165 -0.000001 0.000000 0.000000 -0.000000 -0.000000 34 H -0.007839 -0.000327 0.000917 0.000023 0.000000 0.000001 7 8 9 10 11 12 1 C -0.044583 -0.007839 -0.000165 0.000005 -0.000165 -0.007839 2 C 0.516121 -0.054423 0.003739 0.000569 0.003739 -0.054423 3 C -0.026558 0.003817 0.000999 0.004728 -0.038306 0.365382 4 C -0.045453 0.000350 0.003962 -0.038402 0.362732 -0.030530 5 C -0.041021 0.004168 -0.035049 0.365457 -0.035049 0.004168 6 C 0.533493 -0.030530 0.362732 -0.038402 0.003962 0.000350 7 C 4.921707 0.365382 -0.038306 0.004728 0.000999 0.003817 8 H 0.365382 0.555400 -0.004562 -0.000150 0.000014 -0.000124 9 H -0.038306 -0.004562 0.527124 -0.004749 -0.000142 0.000014 10 H 0.004728 -0.000150 -0.004749 0.527988 -0.004749 -0.000150 11 H 0.000999 0.000014 -0.000142 -0.004749 0.527124 -0.004562 12 H 0.003817 -0.000124 0.000014 -0.000150 -0.004562 0.555400 13 C -0.003479 -0.000327 -0.000001 0.000000 -0.000001 -0.000327 14 C 0.000051 -0.000027 0.000000 -0.000000 0.000000 0.000917 15 C 0.000001 0.000001 -0.000000 -0.000000 0.000000 0.000023 16 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 17 C -0.000022 0.000023 0.000000 -0.000000 -0.000000 0.000001 18 C 0.000949 0.000917 0.000000 -0.000000 0.000000 -0.000027 19 H 0.000917 0.000945 -0.000001 -0.000000 -0.000000 -0.000001 20 H 0.000000 -0.000001 -0.000000 0.000000 0.000000 -0.000000 21 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000001 23 H -0.000027 -0.000001 -0.000000 -0.000000 -0.000001 0.000945 24 C -0.003479 -0.000327 -0.000001 0.000000 -0.000001 -0.000327 25 C 0.000051 -0.000027 0.000000 -0.000000 0.000000 0.000917 26 C 0.000001 0.000001 -0.000000 -0.000000 0.000000 0.000023 27 C 0.000001 0.000000 -0.000000 0.000000 -0.000000 0.000000 28 C -0.000022 0.000023 0.000000 -0.000000 -0.000000 0.000001 29 C 0.000949 0.000917 0.000000 -0.000000 0.000000 -0.000027 30 H 0.000917 0.000945 -0.000001 -0.000000 -0.000000 -0.000001 31 H 0.000000 -0.000001 -0.000000 0.000000 0.000000 -0.000000 32 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000001 34 H -0.000027 -0.000001 -0.000000 -0.000000 -0.000001 0.000945 13 14 15 16 17 18 1 C 0.328329 -0.044583 0.005234 0.000551 0.005234 -0.044583 2 C -0.079055 -0.003479 0.000056 0.000038 0.000056 -0.003479 3 C -0.003479 0.000949 -0.000022 0.000001 0.000001 0.000051 4 C 0.000056 -0.000022 -0.000000 0.000000 -0.000000 0.000001 5 C 0.000038 0.000001 0.000000 -0.000000 0.000000 0.000001 6 C 0.000056 0.000001 -0.000000 0.000000 -0.000000 -0.000022 7 C -0.003479 0.000051 0.000001 0.000001 -0.000022 0.000949 8 H -0.000327 -0.000027 0.000001 0.000000 0.000023 0.000917 9 H -0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 11 H -0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 12 H -0.000327 0.000917 0.000023 0.000000 0.000001 -0.000027 13 C 4.866740 0.516121 -0.017995 -0.031970 -0.017995 0.516121 14 C 0.516121 4.921707 0.533493 -0.041021 -0.045453 -0.026558 15 C -0.017995 0.533493 4.822206 0.550079 -0.020662 -0.045453 16 C -0.031970 -0.041021 0.550079 4.816090 0.550079 -0.041021 17 C -0.017995 -0.045453 -0.020662 0.550079 4.822206 0.533493 18 C 0.516121 -0.026558 -0.045453 -0.041021 0.533493 4.921707 19 H -0.054423 0.003817 0.000350 0.004168 -0.030530 0.365382 20 H 0.003739 0.000999 0.003962 -0.035049 0.362732 -0.038306 21 H 0.000569 0.004728 -0.038402 0.365457 -0.038402 0.004728 22 H 0.003739 -0.038306 0.362732 -0.035049 0.003962 0.000999 23 H -0.054423 0.365382 -0.030530 0.004168 0.000350 0.003817 24 C -0.079055 -0.003479 0.000056 0.000038 0.000056 -0.003479 25 C -0.003479 0.000949 -0.000022 0.000001 0.000001 0.000051 26 C 0.000056 -0.000022 -0.000000 0.000000 -0.000000 0.000001 27 C 0.000038 0.000001 0.000000 -0.000000 0.000000 0.000001 28 C 0.000056 0.000001 -0.000000 0.000000 -0.000000 -0.000022 29 C -0.003479 0.000051 0.000001 0.000001 -0.000022 0.000949 30 H -0.000327 -0.000027 0.000001 0.000000 0.000023 0.000917 31 H -0.000001 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 33 H -0.000001 0.000000 0.000000 -0.000000 -0.000000 0.000000 34 H -0.000327 0.000917 0.000023 0.000000 0.000001 -0.000027 19 20 21 22 23 24 1 C -0.007839 -0.000165 0.000005 -0.000165 -0.007839 0.328329 2 C -0.000327 -0.000001 0.000000 -0.000001 -0.000327 -0.079055 3 C -0.000027 0.000000 -0.000000 0.000000 0.000917 -0.003479 4 C 0.000001 -0.000000 -0.000000 0.000000 0.000023 0.000056 5 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000038 6 C 0.000023 0.000000 -0.000000 -0.000000 0.000001 0.000056 7 C 0.000917 0.000000 -0.000000 0.000000 -0.000027 -0.003479 8 H 0.000945 -0.000001 -0.000000 -0.000000 -0.000001 -0.000327 9 H -0.000001 -0.000000 0.000000 0.000000 -0.000000 -0.000001 10 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 H -0.000000 0.000000 0.000000 -0.000000 -0.000001 -0.000001 12 H -0.000001 -0.000000 -0.000000 -0.000001 0.000945 -0.000327 13 C -0.054423 0.003739 0.000569 0.003739 -0.054423 -0.079055 14 C 0.003817 0.000999 0.004728 -0.038306 0.365382 -0.003479 15 C 0.000350 0.003962 -0.038402 0.362732 -0.030530 0.000056 16 C 0.004168 -0.035049 0.365457 -0.035049 0.004168 0.000038 17 C -0.030530 0.362732 -0.038402 0.003962 0.000350 0.000056 18 C 0.365382 -0.038306 0.004728 0.000999 0.003817 -0.003479 19 H 0.555400 -0.004562 -0.000150 0.000014 -0.000124 -0.000327 20 H -0.004562 0.527124 -0.004749 -0.000142 0.000014 -0.000001 21 H -0.000150 -0.004749 0.527988 -0.004749 -0.000150 0.000000 22 H 0.000014 -0.000142 -0.004749 0.527124 -0.004562 -0.000001 23 H -0.000124 0.000014 -0.000150 -0.004562 0.555400 -0.000327 24 C -0.000327 -0.000001 0.000000 -0.000001 -0.000327 4.866740 25 C -0.000027 0.000000 -0.000000 0.000000 0.000917 0.516121 26 C 0.000001 -0.000000 -0.000000 0.000000 0.000023 -0.017995 27 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.031970 28 C 0.000023 0.000000 -0.000000 -0.000000 0.000001 -0.017995 29 C 0.000917 0.000000 -0.000000 0.000000 -0.000027 0.516121 30 H 0.000945 -0.000001 -0.000000 -0.000000 -0.000001 -0.054423 31 H -0.000001 -0.000000 0.000000 0.000000 -0.000000 0.003739 32 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000569 33 H -0.000000 0.000000 0.000000 -0.000000 -0.000001 0.003739 34 H -0.000001 -0.000000 -0.000000 -0.000001 0.000945 -0.054423 25 26 27 28 29 30 1 C -0.044583 0.005234 0.000551 0.005234 -0.044583 -0.007839 2 C -0.003479 0.000056 0.000038 0.000056 -0.003479 -0.000327 3 C 0.000949 -0.000022 0.000001 0.000001 0.000051 -0.000027 4 C -0.000022 -0.000000 0.000000 -0.000000 0.000001 0.000001 5 C 0.000001 0.000000 -0.000000 0.000000 0.000001 0.000000 6 C 0.000001 -0.000000 0.000000 -0.000000 -0.000022 0.000023 7 C 0.000051 0.000001 0.000001 -0.000022 0.000949 0.000917 8 H -0.000027 0.000001 0.000000 0.000023 0.000917 0.000945 9 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 10 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 11 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 H 0.000917 0.000023 0.000000 0.000001 -0.000027 -0.000001 13 C -0.003479 0.000056 0.000038 0.000056 -0.003479 -0.000327 14 C 0.000949 -0.000022 0.000001 0.000001 0.000051 -0.000027 15 C -0.000022 -0.000000 0.000000 -0.000000 0.000001 0.000001 16 C 0.000001 0.000000 -0.000000 0.000000 0.000001 0.000000 17 C 0.000001 -0.000000 0.000000 -0.000000 -0.000022 0.000023 18 C 0.000051 0.000001 0.000001 -0.000022 0.000949 0.000917 19 H -0.000027 0.000001 0.000000 0.000023 0.000917 0.000945 20 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 21 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 22 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 23 H 0.000917 0.000023 0.000000 0.000001 -0.000027 -0.000001 24 C 0.516121 -0.017995 -0.031970 -0.017995 0.516121 -0.054423 25 C 4.921707 0.533493 -0.041021 -0.045453 -0.026558 0.003817 26 C 0.533493 4.822206 0.550079 -0.020662 -0.045453 0.000350 27 C -0.041021 0.550079 4.816090 0.550079 -0.041021 0.004168 28 C -0.045453 -0.020662 0.550079 4.822206 0.533493 -0.030530 29 C -0.026558 -0.045453 -0.041021 0.533493 4.921707 0.365382 30 H 0.003817 0.000350 0.004168 -0.030530 0.365382 0.555400 31 H 0.000999 0.003962 -0.035049 0.362732 -0.038306 -0.004562 32 H 0.004728 -0.038402 0.365457 -0.038402 0.004728 -0.000150 33 H -0.038306 0.362732 -0.035049 0.003962 0.000999 0.000014 34 H 0.365382 -0.030530 0.004168 0.000350 0.003817 -0.000124 31 32 33 34 1 C -0.000165 0.000005 -0.000165 -0.007839 2 C -0.000001 0.000000 -0.000001 -0.000327 3 C 0.000000 -0.000000 0.000000 0.000917 4 C -0.000000 -0.000000 0.000000 0.000023 5 C -0.000000 0.000000 -0.000000 0.000000 6 C 0.000000 -0.000000 -0.000000 0.000001 7 C 0.000000 -0.000000 0.000000 -0.000027 8 H -0.000001 -0.000000 -0.000000 -0.000001 9 H -0.000000 0.000000 0.000000 -0.000000 10 H 0.000000 -0.000000 0.000000 -0.000000 11 H 0.000000 0.000000 -0.000000 -0.000001 12 H -0.000000 -0.000000 -0.000001 0.000945 13 C -0.000001 0.000000 -0.000001 -0.000327 14 C 0.000000 -0.000000 0.000000 0.000917 15 C -0.000000 -0.000000 0.000000 0.000023 16 C -0.000000 0.000000 -0.000000 0.000000 17 C 0.000000 -0.000000 -0.000000 0.000001 18 C 0.000000 -0.000000 0.000000 -0.000027 19 H -0.000001 -0.000000 -0.000000 -0.000001 20 H -0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 -0.000000 -0.000001 23 H -0.000000 -0.000000 -0.000001 0.000945 24 C 0.003739 0.000569 0.003739 -0.054423 25 C 0.000999 0.004728 -0.038306 0.365382 26 C 0.003962 -0.038402 0.362732 -0.030530 27 C -0.035049 0.365457 -0.035049 0.004168 28 C 0.362732 -0.038402 0.003962 0.000350 29 C -0.038306 0.004728 0.000999 0.003817 30 H -0.004562 -0.000150 0.000014 -0.000124 31 H 0.527124 -0.004749 -0.000142 0.000014 32 H -0.004749 0.527988 -0.004749 -0.000150 33 H -0.000142 -0.004749 0.527124 -0.004562 34 H 0.000014 -0.000150 -0.004562 0.555400 Mulliken charges: 1 1 C -0.038730 2 C 0.114486 3 C -0.147108 4 C -0.125133 5 C -0.106564 6 C -0.125133 7 C -0.147108 8 H 0.165434 9 H 0.184404 10 H 0.183126 11 H 0.184404 12 H 0.165434 13 C 0.114486 14 C -0.147108 15 C -0.125133 16 C -0.106564 17 C -0.125133 18 C -0.147108 19 H 0.165434 20 H 0.184404 21 H 0.183126 22 H 0.184404 23 H 0.165434 24 C 0.114486 25 C -0.147108 26 C -0.125133 27 C -0.106564 28 C -0.125133 29 C -0.147108 30 H 0.165434 31 H 0.184404 32 H 0.183126 33 H 0.184404 34 H 0.165434 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038730 2 C 0.114486 3 C 0.018326 4 C 0.059271 5 C 0.076562 6 C 0.059271 7 C 0.018326 13 C 0.114486 14 C 0.018326 15 C 0.059271 16 C 0.076562 17 C 0.059271 18 C 0.018326 24 C 0.114486 25 C 0.018326 26 C 0.059271 27 C 0.076562 28 C 0.059271 29 C 0.018326 Electronic spatial extent (au): = 5000.7927 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.7435 YY= -77.7435 ZZ= -83.9143 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0569 YY= 2.0569 ZZ= -4.1138 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 102.4139 ZZZ= 0.0000 XYY= 0.0000 XXY= -102.4139 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2447.5145 YYYY= -2447.5145 ZZZZ= -741.6933 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -815.8382 XXZZ= -534.9599 YYZZ= -534.9599 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.253909594090D+03 E-N=-4.184616838124D+03 KE= 7.254779643665D+02 Symmetry A' KE= 4.873929042656D+02 Symmetry A" KE= 2.380850601009D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -10.486387 15.889777 2 (E)--O -10.365998 15.882477 3 (E)--O -10.365998 15.882477 4 (A1)--O -10.365975 15.877792 5 (E)--O -10.346189 15.880216 6 (E)--O -10.346189 15.880216 7 (A1)--O -10.346186 15.880317 8 (E)--O -10.346182 15.881574 9 (E)--O -10.346182 15.881574 10 (A1)--O -10.346179 15.881146 11 (E)--O -10.328435 15.879978 12 (E)--O -10.328435 15.879978 13 (A1)--O -10.328434 15.879926 14 (A1)--O -10.328405 15.880186 15 (E)--O -10.328405 15.880090 16 (E)--O -10.328405 15.880090 17 (E)--O -10.323171 15.881543 18 (E)--O -10.323171 15.881543 19 (A1)--O -10.323171 15.881512 20 (A1)--O -1.049777 1.496910 21 (E)--O -0.998870 1.508566 22 (E)--O -0.998870 1.508566 23 (A1)--O -0.956801 1.537676 24 (E)--O -0.894371 1.638113 25 (E)--O -0.894371 1.638113 26 (A1)--O -0.892887 1.575662 27 (E)--O -0.888213 1.617696 28 (E)--O -0.888213 1.617696 29 (A1)--O -0.825468 1.670837 30 (A1)--O -0.761917 1.390700 31 (E)--O -0.754893 1.537534 32 (E)--O -0.754893 1.537534 33 (E)--O -0.744453 1.492090 34 (E)--O -0.744453 1.492090 35 (A1)--O -0.704819 1.354592 36 (E)--O -0.671405 1.075265 37 (E)--O -0.671405 1.075265 38 (A1)--O -0.638855 1.231836 39 (E)--O -0.614404 1.387364 40 (E)--O -0.614404 1.387364 41 (A1)--O -0.612215 1.367949 42 (E)--O -0.589419 1.452603 43 (E)--O -0.589419 1.452603 44 (A1)--O -0.579740 1.254646 45 (E)--O -0.569860 1.265610 46 (E)--O -0.569860 1.265610 47 (A1)--O -0.569050 1.201329 48 (E)--O -0.561843 1.239078 49 (E)--O -0.561843 1.239078 50 (E)--O -0.510636 1.073992 51 (E)--O -0.510636 1.073992 52 (A1)--O -0.499986 1.415534 53 (A2)--O -0.498121 0.986393 54 (A1)--O -0.495934 1.356872 55 (E)--O -0.484848 1.383108 56 (E)--O -0.484848 1.383108 57 (E)--O -0.484834 1.399539 58 (E)--O -0.484834 1.399539 59 (E)--O -0.396705 1.190938 60 (E)--O -0.396705 1.190938 61 (E)--O -0.393492 1.123880 62 (E)--O -0.393492 1.123880 63 (A2)--O -0.388393 1.154919 64 (A2)--O -0.376737 1.229964 65 (A1)--V -0.310477 1.645244 66 (E)--V -0.157675 1.434293 67 (E)--V -0.157675 1.434293 68 (E)--V -0.146217 1.328484 69 (E)--V -0.146217 1.328484 70 (A2)--V -0.131156 1.444595 71 (A2)--V -0.123857 1.509349 72 (A1)--V -0.077464 0.943696 73 (A1)--V -0.043293 0.910918 74 (E)--V -0.017412 1.011003 75 (E)--V -0.017412 1.011003 76 (E)--V 0.008404 1.649207 77 (E)--V 0.008404 1.649207 78 (A1)--V 0.012210 0.971911 79 (E)--V 0.032139 1.021318 80 (E)--V 0.032139 1.021318 81 (A2)--V 0.033701 1.801849 82 (E)--V 0.046165 1.206490 83 (E)--V 0.046165 1.206490 84 (A1)--V 0.046287 1.470601 85 (A1)--V 0.055135 1.104665 86 (A1)--V 0.071363 1.806967 87 (E)--V 0.081516 1.247098 88 (E)--V 0.081516 1.247098 89 (E)--V 0.090195 1.439704 90 (E)--V 0.090195 1.439704 91 (A1)--V 0.108689 1.542967 92 (E)--V 0.143863 1.894728 93 (E)--V 0.143863 1.894728 94 (A1)--V 0.152161 1.339284 95 (E)--V 0.175302 1.532216 96 (E)--V 0.175302 1.532216 97 (E)--V 0.182427 1.769654 98 (E)--V 0.182427 1.769654 99 (A1)--V 0.190560 1.582590 100 (E)--V 0.192996 1.751920 101 (E)--V 0.192996 1.751920 102 (A1)--V 0.221146 1.710106 103 (E)--V 0.236583 1.998893 104 (E)--V 0.236583 1.998893 105 (A1)--V 0.278342 1.758635 106 (A1)--V 0.340858 1.975196 107 (E)--V 0.348375 1.948796 108 (E)--V 0.348375 1.948796 109 (E)--V 0.353548 1.641323 110 (E)--V 0.353548 1.641323 111 (A1)--V 0.382670 2.343884 112 (E)--V 0.397601 2.266989 113 (E)--V 0.397601 2.266989 114 (A2)--V 0.407947 1.997858 115 (A1)--V 0.411533 2.235175 116 (E)--V 0.414619 1.940119 117 (E)--V 0.414619 1.940119 118 (E)--V 0.418023 2.113472 119 (E)--V 0.418023 2.113472 120 (A1)--V 0.424678 2.339878 121 (E)--V 0.434568 2.126039 122 (E)--V 0.434568 2.126039 123 (E)--V 0.434781 2.170101 124 (E)--V 0.434781 2.170101 125 (A1)--V 0.460439 2.204150 126 (E)--V 0.463406 2.347609 127 (E)--V 0.463406 2.347609 128 (A1)--V 0.480047 1.944950 129 (A2)--V 0.481827 2.044746 130 (A1)--V 0.484165 1.842321 131 (E)--V 0.484347 1.922018 132 (E)--V 0.484347 1.922018 133 (E)--V 0.486231 2.095815 134 (E)--V 0.486231 2.095815 135 (E)--V 0.496358 2.101306 136 (E)--V 0.496358 2.101306 137 (A1)--V 0.509674 2.645608 138 (A2)--V 0.517422 2.122362 139 (E)--V 0.530998 2.187625 140 (E)--V 0.530998 2.187625 141 (E)--V 0.555671 2.224598 142 (E)--V 0.555671 2.224598 143 (A2)--V 0.610650 2.246746 144 (A1)--V 0.615473 2.826074 145 (E)--V 0.617294 2.201318 146 (E)--V 0.617294 2.201318 147 (E)--V 0.620344 2.178728 148 (E)--V 0.620344 2.178728 149 (A2)--V 0.621262 2.228590 150 (A1)--V 0.653413 2.648072 151 (A1)--V 0.681363 2.795661 152 (E)--V 0.714206 2.889606 153 (E)--V 0.714206 2.889606 154 (A1)--V 0.718761 2.807271 155 (E)--V 0.722661 2.649092 156 (E)--V 0.722661 2.649092 157 (A2)--V 0.725472 2.290791 158 (A1)--V 0.726276 2.389345 159 (E)--V 0.728909 2.568362 160 (E)--V 0.728909 2.568362 161 (A1)--V 0.734156 2.461942 162 (E)--V 0.767739 2.563301 163 (E)--V 0.767739 2.563301 164 (E)--V 0.778036 2.507614 165 (E)--V 0.778036 2.507614 166 (A1)--V 0.789647 2.560155 167 (E)--V 0.819602 2.594434 168 (E)--V 0.819602 2.594434 169 (E)--V 0.819748 2.571133 170 (E)--V 0.819748 2.571133 171 (A1)--V 0.829502 2.456627 172 (E)--V 0.855793 2.489639 173 (E)--V 0.855793 2.489639 174 (E)--V 0.864004 2.703427 175 (E)--V 0.864004 2.703427 176 (A1)--V 0.884092 2.193828 177 (A1)--V 0.908243 2.512281 178 (E)--V 0.975211 2.168165 179 (E)--V 0.975211 2.168165 180 (E)--V 0.990570 2.249396 181 (E)--V 0.990570 2.249396 182 (A1)--V 1.007033 2.243081 183 (E)--V 1.010818 2.313404 184 (E)--V 1.010818 2.313404 185 (A1)--V 1.033955 2.471082 186 (A1)--V 1.042044 2.320941 187 (E)--V 1.048429 2.346210 188 (E)--V 1.048429 2.346210 189 (A1)--V 1.065973 2.339249 190 (A1)--V 1.102302 2.434973 191 (A2)--V 1.109515 2.399391 192 (E)--V 1.141408 2.472395 193 (E)--V 1.141408 2.472395 194 (E)--V 1.214126 2.526455 195 (E)--V 1.214126 2.526455 196 (A2)--V 1.285599 2.591354 197 (E)--V 1.294214 2.596160 198 (E)--V 1.294214 2.596160 199 (A1)--V 1.309396 2.546632 200 (E)--V 1.318770 2.536647 201 (E)--V 1.318770 2.536647 202 (A2)--V 1.329568 2.658368 203 (A1)--V 1.330572 2.542245 204 (E)--V 1.334880 2.641019 205 (E)--V 1.334880 2.641019 206 (E)--V 1.342228 2.683189 207 (E)--V 1.342228 2.683189 208 (A2)--V 1.353766 2.670597 209 (A2)--V 1.369634 2.689791 210 (E)--V 1.371428 2.693676 211 (E)--V 1.371428 2.693676 212 (E)--V 1.411750 2.799092 213 (E)--V 1.411750 2.799092 214 (A2)--V 1.461688 2.772400 215 (A1)--V 1.590643 3.055368 216 (E)--V 1.604222 3.054166 217 (E)--V 1.604222 3.054166 218 (A1)--V 1.634454 3.189689 219 (E)--V 1.666027 3.152232 220 (E)--V 1.666027 3.152232 221 (E)--V 1.666947 3.230612 222 (E)--V 1.666947 3.230612 223 (A1)--V 1.687681 3.132035 224 (A1)--V 1.751619 3.056348 225 (E)--V 1.761529 3.264701 226 (E)--V 1.761529 3.264701 227 (E)--V 1.763901 3.252244 228 (E)--V 1.763901 3.252244 229 (E)--V 1.779697 3.298867 230 (E)--V 1.779697 3.298867 231 (E)--V 1.800766 3.316043 232 (E)--V 1.800766 3.316043 233 (A1)--V 1.810020 3.476022 234 (A1)--V 1.816433 3.478432 235 (E)--V 1.836229 3.503826 236 (E)--V 1.836229 3.503826 237 (E)--V 1.900202 3.596619 238 (E)--V 1.900202 3.596619 239 (A1)--V 1.907865 3.652691 240 (A1)--V 1.911113 3.655906 241 (E)--V 1.975832 3.630984 242 (E)--V 1.975832 3.630984 243 (A1)--V 1.977781 3.503534 244 (A2)--V 1.987263 3.321408 245 (E)--V 2.005959 3.551055 246 (E)--V 2.005959 3.551055 247 (E)--V 2.006713 3.349202 248 (E)--V 2.006713 3.349202 249 (A2)--V 2.012678 3.339472 250 (A1)--V 2.015630 3.553734 251 (E)--V 2.093855 3.481948 252 (E)--V 2.093855 3.481948 253 (E)--V 2.102760 3.663905 254 (E)--V 2.102760 3.663905 255 (E)--V 2.137581 3.559582 256 (E)--V 2.137581 3.559582 257 (A2)--V 2.150147 3.553433 258 (E)--V 2.161048 3.613992 259 (E)--V 2.161048 3.613992 260 (A2)--V 2.163757 3.547343 261 (A2)--V 2.173231 3.530314 262 (A1)--V 2.203511 3.894726 263 (E)--V 2.262376 3.678795 264 (E)--V 2.262376 3.678795 265 (E)--V 2.373093 3.936833 266 (E)--V 2.373093 3.936833 267 (A1)--V 2.383447 4.109555 268 (A1)--V 2.433992 3.993906 269 (E)--V 2.435496 4.010873 270 (E)--V 2.435496 4.010873 271 (E)--V 2.483825 4.395641 272 (E)--V 2.483825 4.395641 273 (E)--V 2.501007 3.956604 274 (E)--V 2.501007 3.956604 275 (A2)--V 2.503714 3.922630 276 (A1)--V 2.550247 4.507062 277 (A1)--V 2.567440 4.480565 278 (E)--V 2.573592 4.275526 279 (E)--V 2.573592 4.275526 280 (E)--V 2.579777 4.490976 281 (E)--V 2.579777 4.490976 282 (A1)--V 2.591962 4.566825 283 (A1)--V 2.593412 4.276601 284 (E)--V 2.631144 4.505645 285 (E)--V 2.631144 4.505645 286 (E)--V 2.679349 4.585336 287 (E)--V 2.679349 4.585336 288 (A1)--V 2.681222 4.612340 289 (E)--V 2.813312 4.574583 290 (E)--V 2.813312 4.574583 291 (A1)--V 2.874746 4.941134 292 (E)--V 2.934354 4.966120 293 (E)--V 2.934354 4.966120 294 (E)--V 3.259456 5.204442 295 (E)--V 3.259456 5.204442 296 (A1)--V 3.270296 5.312286 297 (A1)--V 3.931885 10.145580 298 (E)--V 3.957897 10.211297 299 (E)--V 3.957897 10.211297 300 (A1)--V 3.963516 10.195825 301 (E)--V 3.980373 10.187407 302 (E)--V 3.980373 10.187407 303 (A1)--V 3.985517 10.242294 304 (E)--V 4.028421 10.274958 305 (E)--V 4.028421 10.274958 306 (A1)--V 4.134544 10.358852 307 (A1)--V 4.180700 10.187080 308 (E)--V 4.193318 10.127871 309 (E)--V 4.193318 10.127871 310 (E)--V 4.278562 10.313268 311 (E)--V 4.278562 10.313268 312 (A1)--V 4.317112 10.059503 313 (A1)--V 4.579722 10.373816 314 (E)--V 4.583975 10.556517 315 (E)--V 4.583975 10.556517 Total kinetic energy from orbitals= 7.254779643665D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/473918/Gau-3389.EIn" output file "/scratch/webmo-13362/473918/Gau-3389.EOu" message file "/scratch/webmo-13362/473918/Gau-3389.EMs" fchk file "/scratch/webmo-13362/473918/Gau-3389.EFC" mat. el file "/scratch/webmo-13362/473918/Gau-3389.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/473918/Gau-3389.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 106 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 106 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 106 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 269 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 269 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 269 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 318 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 34 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 72 to matrix element file. Write BOND TYPES from file 0 offset 0 length 72 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 34 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 34 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 34 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 34 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 34 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 136 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 34 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 34 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 34 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 34 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 34 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 34 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 34 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 102 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 102 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 49770 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 49770 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 49770 length 49770 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 49770 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 99225 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 149310 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 315 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 99225 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 49770 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 49770 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 49770 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 49770 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /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: C19H15(+1) perpendicular trityl D3h NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.48634 2 C 1 s Val( 2s) 0.95112 -0.32524 3 C 1 s Ryd( 3s) 0.00044 1.20631 4 C 1 s Ryd( 4s) 0.00003 3.96230 5 C 1 px Val( 2p) 1.05561 -0.21140 6 C 1 px Ryd( 3p) 0.00136 0.63654 7 C 1 py Val( 2p) 1.05561 -0.21140 8 C 1 py Ryd( 3p) 0.00136 0.63654 9 C 1 pz Val( 2p) 0.27138 -0.29687 10 C 1 pz Ryd( 3p) 0.00521 0.64544 11 C 1 dxy Ryd( 3d) 0.00156 2.16485 12 C 1 dxz Ryd( 3d) 0.00040 1.90361 13 C 1 dyz Ryd( 3d) 0.00040 1.90361 14 C 1 dx2y2 Ryd( 3d) 0.00156 2.16485 15 C 1 dz2 Ryd( 3d) 0.00052 2.02439 16 C 2 s Cor( 1s) 2.00000 -10.36595 17 C 2 s Val( 2s) 0.88776 -0.22850 18 C 2 s Ryd( 3s) 0.00063 1.03973 19 C 2 s Ryd( 4s) 0.00008 4.17321 20 C 2 px Val( 2p) 1.08795 -0.26551 21 C 2 px Ryd( 3p) 0.00413 0.58042 22 C 2 py Val( 2p) 1.04750 -0.18920 23 C 2 py Ryd( 3p) 0.00440 1.07404 24 C 2 pz Val( 2p) 1.12256 -0.18765 25 C 2 pz Ryd( 3p) 0.00182 0.77454 26 C 2 dxy Ryd( 3d) 0.00029 1.89415 27 C 2 dxz Ryd( 3d) 0.00079 1.77160 28 C 2 dyz Ryd( 3d) 0.00042 2.27470 29 C 2 dx2y2 Ryd( 3d) 0.00086 2.13856 30 C 2 dz2 Ryd( 3d) 0.00090 2.26270 31 C 3 s Cor( 1s) 2.00000 -10.34615 32 C 3 s Val( 2s) 0.95791 -0.23470 33 C 3 s Ryd( 3s) 0.00060 1.08834 34 C 3 s Ryd( 4s) 0.00005 3.92852 35 C 3 px Val( 2p) 1.01322 -0.25011 36 C 3 px Ryd( 3p) 0.00067 0.49826 37 C 3 py Val( 2p) 1.09541 -0.16226 38 C 3 py Ryd( 3p) 0.00377 0.72215 39 C 3 pz Val( 2p) 1.13307 -0.17542 40 C 3 pz Ryd( 3p) 0.00442 0.88906 41 C 3 dxy Ryd( 3d) 0.00051 1.76551 42 C 3 dxz Ryd( 3d) 0.00042 1.72032 43 C 3 dyz Ryd( 3d) 0.00105 2.21287 44 C 3 dx2y2 Ryd( 3d) 0.00068 2.19475 45 C 3 dz2 Ryd( 3d) 0.00080 2.20262 46 C 4 s Cor( 1s) 2.00000 -10.32838 47 C 4 s Val( 2s) 0.97241 -0.22779 48 C 4 s Ryd( 3s) 0.00058 1.13394 49 C 4 s Ryd( 4s) 0.00004 3.87786 50 C 4 px Val( 2p) 0.95923 -0.23112 51 C 4 px Ryd( 3p) 0.00049 0.49913 52 C 4 py Val( 2p) 1.07721 -0.13575 53 C 4 py Ryd( 3p) 0.00439 0.67686 54 C 4 pz Val( 2p) 1.17791 -0.16378 55 C 4 pz Ryd( 3p) 0.00528 0.90638 56 C 4 dxy Ryd( 3d) 0.00049 1.77674 57 C 4 dxz Ryd( 3d) 0.00043 1.70125 58 C 4 dyz Ryd( 3d) 0.00092 2.22937 59 C 4 dx2y2 Ryd( 3d) 0.00070 2.19192 60 C 4 dz2 Ryd( 3d) 0.00097 2.16801 61 C 5 s Cor( 1s) 2.00000 -10.32317 62 C 5 s Val( 2s) 0.97674 -0.22453 63 C 5 s Ryd( 3s) 0.00048 1.16365 64 C 5 s Ryd( 4s) 0.00004 3.85460 65 C 5 px Val( 2p) 0.95331 -0.22681 66 C 5 px Ryd( 3p) 0.00045 0.50369 67 C 5 py Val( 2p) 1.21329 -0.17038 68 C 5 py Ryd( 3p) 0.00533 1.00581 69 C 5 pz Val( 2p) 1.04895 -0.11996 70 C 5 pz Ryd( 3p) 0.00392 0.57819 71 C 5 dxy Ryd( 3d) 0.00043 1.66845 72 C 5 dxz Ryd( 3d) 0.00048 1.81686 73 C 5 dyz Ryd( 3d) 0.00084 2.25718 74 C 5 dx2y2 Ryd( 3d) 0.00099 2.05320 75 C 5 dz2 Ryd( 3d) 0.00078 2.28984 76 C 6 s Cor( 1s) 2.00000 -10.32838 77 C 6 s Val( 2s) 0.97241 -0.22779 78 C 6 s Ryd( 3s) 0.00058 1.13394 79 C 6 s Ryd( 4s) 0.00004 3.87786 80 C 6 px Val( 2p) 0.95923 -0.23112 81 C 6 px Ryd( 3p) 0.00049 0.49913 82 C 6 py Val( 2p) 1.07721 -0.13575 83 C 6 py Ryd( 3p) 0.00439 0.67686 84 C 6 pz Val( 2p) 1.17791 -0.16378 85 C 6 pz Ryd( 3p) 0.00528 0.90638 86 C 6 dxy Ryd( 3d) 0.00049 1.77674 87 C 6 dxz Ryd( 3d) 0.00043 1.70125 88 C 6 dyz Ryd( 3d) 0.00092 2.22937 89 C 6 dx2y2 Ryd( 3d) 0.00070 2.19192 90 C 6 dz2 Ryd( 3d) 0.00097 2.16801 91 C 7 s Cor( 1s) 2.00000 -10.34615 92 C 7 s Val( 2s) 0.95791 -0.23470 93 C 7 s Ryd( 3s) 0.00060 1.08834 94 C 7 s Ryd( 4s) 0.00005 3.92852 95 C 7 px Val( 2p) 1.01322 -0.25011 96 C 7 px Ryd( 3p) 0.00067 0.49826 97 C 7 py Val( 2p) 1.09541 -0.16226 98 C 7 py Ryd( 3p) 0.00377 0.72215 99 C 7 pz Val( 2p) 1.13307 -0.17542 100 C 7 pz Ryd( 3p) 0.00442 0.88906 101 C 7 dxy Ryd( 3d) 0.00051 1.76551 102 C 7 dxz Ryd( 3d) 0.00042 1.72032 103 C 7 dyz Ryd( 3d) 0.00105 2.21287 104 C 7 dx2y2 Ryd( 3d) 0.00068 2.19475 105 C 7 dz2 Ryd( 3d) 0.00080 2.20262 106 H 8 s Val( 1s) 0.74580 -0.03017 107 H 8 s Ryd( 2s) 0.00083 0.47709 108 H 9 s Val( 1s) 0.73126 0.00099 109 H 9 s Ryd( 2s) 0.00066 0.46078 110 H 10 s Val( 1s) 0.73342 0.00732 111 H 10 s Ryd( 2s) 0.00063 0.46457 112 H 11 s Val( 1s) 0.73126 0.00099 113 H 11 s Ryd( 2s) 0.00066 0.46078 114 H 12 s Val( 1s) 0.74580 -0.03017 115 H 12 s Ryd( 2s) 0.00083 0.47709 116 C 13 s Cor( 1s) 2.00000 -10.36595 117 C 13 s Val( 2s) 0.88776 -0.22850 118 C 13 s Ryd( 3s) 0.00063 1.03973 119 C 13 s Ryd( 4s) 0.00008 4.17321 120 C 13 px Val( 2p) 1.05761 -0.20828 121 C 13 px Ryd( 3p) 0.00433 0.95063 122 C 13 py Val( 2p) 1.07784 -0.24643 123 C 13 py Ryd( 3p) 0.00419 0.70383 124 C 13 pz Val( 2p) 1.12256 -0.18765 125 C 13 pz Ryd( 3p) 0.00182 0.77454 126 C 13 dxy Ryd( 3d) 0.00072 2.07746 127 C 13 dxz Ryd( 3d) 0.00051 2.14893 128 C 13 dyz Ryd( 3d) 0.00070 1.89737 129 C 13 dx2y2 Ryd( 3d) 0.00043 1.95525 130 C 13 dz2 Ryd( 3d) 0.00090 2.26270 131 C 14 s Cor( 1s) 2.00000 -10.34615 132 C 14 s Val( 2s) 0.95791 -0.23470 133 C 14 s Ryd( 3s) 0.00060 1.08834 134 C 14 s Ryd( 4s) 0.00005 3.92852 135 C 14 px Val( 2p) 1.07486 -0.18422 136 C 14 px Ryd( 3p) 0.00299 0.66617 137 C 14 py Val( 2p) 1.03377 -0.22814 138 C 14 py Ryd( 3p) 0.00145 0.55423 139 C 14 pz Val( 2p) 1.13307 -0.17542 140 C 14 pz Ryd( 3p) 0.00442 0.88906 141 C 14 dxy Ryd( 3d) 0.00064 2.08744 142 C 14 dxz Ryd( 3d) 0.00089 2.08973 143 C 14 dyz Ryd( 3d) 0.00058 1.84346 144 C 14 dx2y2 Ryd( 3d) 0.00055 1.87282 145 C 14 dz2 Ryd( 3d) 0.00080 2.20262 146 C 15 s Cor( 1s) 2.00000 -10.32838 147 C 15 s Val( 2s) 0.97241 -0.22779 148 C 15 s Ryd( 3s) 0.00058 1.13394 149 C 15 s Ryd( 4s) 0.00004 3.87786 150 C 15 px Val( 2p) 1.04771 -0.15959 151 C 15 px Ryd( 3p) 0.00341 0.63243 152 C 15 py Val( 2p) 0.98872 -0.20728 153 C 15 py Ryd( 3p) 0.00146 0.54357 154 C 15 pz Val( 2p) 1.17791 -0.16378 155 C 15 pz Ryd( 3p) 0.00528 0.90638 156 C 15 dxy Ryd( 3d) 0.00065 2.08812 157 C 15 dxz Ryd( 3d) 0.00080 2.09734 158 C 15 dyz Ryd( 3d) 0.00055 1.83328 159 C 15 dx2y2 Ryd( 3d) 0.00054 1.88053 160 C 15 dz2 Ryd( 3d) 0.00097 2.16801 161 C 16 s Cor( 1s) 2.00000 -10.32317 162 C 16 s Val( 2s) 0.97674 -0.22453 163 C 16 s Ryd( 3s) 0.00048 1.16365 164 C 16 s Ryd( 4s) 0.00004 3.85460 165 C 16 px Val( 2p) 1.14830 -0.18449 166 C 16 px Ryd( 3p) 0.00411 0.88028 167 C 16 py Val( 2p) 1.01830 -0.21270 168 C 16 py Ryd( 3p) 0.00167 0.62922 169 C 16 pz Val( 2p) 1.04895 -0.11996 170 C 16 pz Ryd( 3p) 0.00392 0.57819 171 C 16 dxy Ryd( 3d) 0.00085 1.95701 172 C 16 dxz Ryd( 3d) 0.00075 2.14710 173 C 16 dyz Ryd( 3d) 0.00057 1.92694 174 C 16 dx2y2 Ryd( 3d) 0.00057 1.76464 175 C 16 dz2 Ryd( 3d) 0.00078 2.28984 176 C 17 s Cor( 1s) 2.00000 -10.32838 177 C 17 s Val( 2s) 0.97241 -0.22779 178 C 17 s Ryd( 3s) 0.00058 1.13394 179 C 17 s Ryd( 4s) 0.00004 3.87786 180 C 17 px Val( 2p) 1.04771 -0.15959 181 C 17 px Ryd( 3p) 0.00341 0.63243 182 C 17 py Val( 2p) 0.98872 -0.20728 183 C 17 py Ryd( 3p) 0.00146 0.54357 184 C 17 pz Val( 2p) 1.17791 -0.16378 185 C 17 pz Ryd( 3p) 0.00528 0.90638 186 C 17 dxy Ryd( 3d) 0.00065 2.08812 187 C 17 dxz Ryd( 3d) 0.00080 2.09734 188 C 17 dyz Ryd( 3d) 0.00055 1.83328 189 C 17 dx2y2 Ryd( 3d) 0.00054 1.88053 190 C 17 dz2 Ryd( 3d) 0.00097 2.16801 191 C 18 s Cor( 1s) 2.00000 -10.34615 192 C 18 s Val( 2s) 0.95791 -0.23470 193 C 18 s Ryd( 3s) 0.00060 1.08834 194 C 18 s Ryd( 4s) 0.00005 3.92852 195 C 18 px Val( 2p) 1.07486 -0.18422 196 C 18 px Ryd( 3p) 0.00299 0.66617 197 C 18 py Val( 2p) 1.03377 -0.22814 198 C 18 py Ryd( 3p) 0.00145 0.55423 199 C 18 pz Val( 2p) 1.13307 -0.17542 200 C 18 pz Ryd( 3p) 0.00442 0.88906 201 C 18 dxy Ryd( 3d) 0.00064 2.08744 202 C 18 dxz Ryd( 3d) 0.00089 2.08973 203 C 18 dyz Ryd( 3d) 0.00058 1.84346 204 C 18 dx2y2 Ryd( 3d) 0.00055 1.87282 205 C 18 dz2 Ryd( 3d) 0.00080 2.20262 206 H 19 s Val( 1s) 0.74580 -0.03017 207 H 19 s Ryd( 2s) 0.00083 0.47709 208 H 20 s Val( 1s) 0.73126 0.00099 209 H 20 s Ryd( 2s) 0.00066 0.46078 210 H 21 s Val( 1s) 0.73342 0.00732 211 H 21 s Ryd( 2s) 0.00063 0.46457 212 H 22 s Val( 1s) 0.73126 0.00099 213 H 22 s Ryd( 2s) 0.00066 0.46078 214 H 23 s Val( 1s) 0.74580 -0.03017 215 H 23 s Ryd( 2s) 0.00083 0.47709 216 C 24 s Cor( 1s) 2.00000 -10.36595 217 C 24 s Val( 2s) 0.88776 -0.22850 218 C 24 s Ryd( 3s) 0.00063 1.03973 219 C 24 s Ryd( 4s) 0.00008 4.17321 220 C 24 px Val( 2p) 1.05761 -0.20828 221 C 24 px Ryd( 3p) 0.00433 0.95063 222 C 24 py Val( 2p) 1.07784 -0.24643 223 C 24 py Ryd( 3p) 0.00419 0.70383 224 C 24 pz Val( 2p) 1.12256 -0.18765 225 C 24 pz Ryd( 3p) 0.00182 0.77454 226 C 24 dxy Ryd( 3d) 0.00072 2.07746 227 C 24 dxz Ryd( 3d) 0.00051 2.14893 228 C 24 dyz Ryd( 3d) 0.00070 1.89737 229 C 24 dx2y2 Ryd( 3d) 0.00043 1.95525 230 C 24 dz2 Ryd( 3d) 0.00090 2.26270 231 C 25 s Cor( 1s) 2.00000 -10.34615 232 C 25 s Val( 2s) 0.95791 -0.23470 233 C 25 s Ryd( 3s) 0.00060 1.08834 234 C 25 s Ryd( 4s) 0.00005 3.92852 235 C 25 px Val( 2p) 1.07486 -0.18422 236 C 25 px Ryd( 3p) 0.00299 0.66617 237 C 25 py Val( 2p) 1.03377 -0.22814 238 C 25 py Ryd( 3p) 0.00145 0.55423 239 C 25 pz Val( 2p) 1.13307 -0.17542 240 C 25 pz Ryd( 3p) 0.00442 0.88906 241 C 25 dxy Ryd( 3d) 0.00064 2.08744 242 C 25 dxz Ryd( 3d) 0.00089 2.08973 243 C 25 dyz Ryd( 3d) 0.00058 1.84346 244 C 25 dx2y2 Ryd( 3d) 0.00055 1.87282 245 C 25 dz2 Ryd( 3d) 0.00080 2.20262 246 C 26 s Cor( 1s) 2.00000 -10.32838 247 C 26 s Val( 2s) 0.97241 -0.22779 248 C 26 s Ryd( 3s) 0.00058 1.13394 249 C 26 s Ryd( 4s) 0.00004 3.87786 250 C 26 px Val( 2p) 1.04771 -0.15959 251 C 26 px Ryd( 3p) 0.00341 0.63243 252 C 26 py Val( 2p) 0.98872 -0.20728 253 C 26 py Ryd( 3p) 0.00146 0.54357 254 C 26 pz Val( 2p) 1.17791 -0.16378 255 C 26 pz Ryd( 3p) 0.00528 0.90638 256 C 26 dxy Ryd( 3d) 0.00065 2.08812 257 C 26 dxz Ryd( 3d) 0.00080 2.09734 258 C 26 dyz Ryd( 3d) 0.00055 1.83328 259 C 26 dx2y2 Ryd( 3d) 0.00054 1.88053 260 C 26 dz2 Ryd( 3d) 0.00097 2.16801 261 C 27 s Cor( 1s) 2.00000 -10.32317 262 C 27 s Val( 2s) 0.97674 -0.22453 263 C 27 s Ryd( 3s) 0.00048 1.16365 264 C 27 s Ryd( 4s) 0.00004 3.85460 265 C 27 px Val( 2p) 1.14830 -0.18449 266 C 27 px Ryd( 3p) 0.00411 0.88028 267 C 27 py Val( 2p) 1.01830 -0.21270 268 C 27 py Ryd( 3p) 0.00167 0.62922 269 C 27 pz Val( 2p) 1.04895 -0.11996 270 C 27 pz Ryd( 3p) 0.00392 0.57819 271 C 27 dxy Ryd( 3d) 0.00085 1.95701 272 C 27 dxz Ryd( 3d) 0.00075 2.14710 273 C 27 dyz Ryd( 3d) 0.00057 1.92694 274 C 27 dx2y2 Ryd( 3d) 0.00057 1.76464 275 C 27 dz2 Ryd( 3d) 0.00078 2.28984 276 C 28 s Cor( 1s) 2.00000 -10.32838 277 C 28 s Val( 2s) 0.97241 -0.22779 278 C 28 s Ryd( 3s) 0.00058 1.13394 279 C 28 s Ryd( 4s) 0.00004 3.87786 280 C 28 px Val( 2p) 1.04771 -0.15959 281 C 28 px Ryd( 3p) 0.00341 0.63243 282 C 28 py Val( 2p) 0.98872 -0.20728 283 C 28 py Ryd( 3p) 0.00146 0.54357 284 C 28 pz Val( 2p) 1.17791 -0.16378 285 C 28 pz Ryd( 3p) 0.00528 0.90638 286 C 28 dxy Ryd( 3d) 0.00065 2.08812 287 C 28 dxz Ryd( 3d) 0.00080 2.09734 288 C 28 dyz Ryd( 3d) 0.00055 1.83328 289 C 28 dx2y2 Ryd( 3d) 0.00054 1.88053 290 C 28 dz2 Ryd( 3d) 0.00097 2.16801 291 C 29 s Cor( 1s) 2.00000 -10.34615 292 C 29 s Val( 2s) 0.95791 -0.23470 293 C 29 s Ryd( 3s) 0.00060 1.08834 294 C 29 s Ryd( 4s) 0.00005 3.92852 295 C 29 px Val( 2p) 1.07486 -0.18422 296 C 29 px Ryd( 3p) 0.00299 0.66617 297 C 29 py Val( 2p) 1.03377 -0.22814 298 C 29 py Ryd( 3p) 0.00145 0.55423 299 C 29 pz Val( 2p) 1.13307 -0.17542 300 C 29 pz Ryd( 3p) 0.00442 0.88906 301 C 29 dxy Ryd( 3d) 0.00064 2.08744 302 C 29 dxz Ryd( 3d) 0.00089 2.08973 303 C 29 dyz Ryd( 3d) 0.00058 1.84346 304 C 29 dx2y2 Ryd( 3d) 0.00055 1.87282 305 C 29 dz2 Ryd( 3d) 0.00080 2.20262 306 H 30 s Val( 1s) 0.74580 -0.03017 307 H 30 s Ryd( 2s) 0.00083 0.47709 308 H 31 s Val( 1s) 0.73126 0.00099 309 H 31 s Ryd( 2s) 0.00066 0.46078 310 H 32 s Val( 1s) 0.73342 0.00732 311 H 32 s Ryd( 2s) 0.00063 0.46457 312 H 33 s Val( 1s) 0.73126 0.00099 313 H 33 s Ryd( 2s) 0.00066 0.46078 314 H 34 s Val( 1s) 0.74580 -0.03017 315 H 34 s Ryd( 2s) 0.00083 0.47709 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 0.65345 1.99999 3.33371 0.01284 5.34655 C 2 -0.16008 2.00000 4.14577 0.01431 6.16008 C 3 -0.21257 2.00000 4.19961 0.01296 6.21257 C 4 -0.20104 2.00000 4.18676 0.01429 6.20104 C 5 -0.20603 2.00000 4.19229 0.01374 6.20603 C 6 -0.20104 2.00000 4.18676 0.01429 6.20104 C 7 -0.21257 2.00000 4.19961 0.01296 6.21257 H 8 0.25337 0.00000 0.74580 0.00083 0.74663 H 9 0.26808 0.00000 0.73126 0.00066 0.73192 H 10 0.26595 0.00000 0.73342 0.00063 0.73405 H 11 0.26808 0.00000 0.73126 0.00066 0.73192 H 12 0.25337 0.00000 0.74580 0.00083 0.74663 C 13 -0.16008 2.00000 4.14577 0.01431 6.16008 C 14 -0.21257 2.00000 4.19961 0.01296 6.21257 C 15 -0.20104 2.00000 4.18676 0.01429 6.20104 C 16 -0.20603 2.00000 4.19229 0.01374 6.20603 C 17 -0.20104 2.00000 4.18676 0.01429 6.20104 C 18 -0.21257 2.00000 4.19961 0.01296 6.21257 H 19 0.25337 0.00000 0.74580 0.00083 0.74663 H 20 0.26808 0.00000 0.73126 0.00066 0.73192 H 21 0.26595 0.00000 0.73342 0.00063 0.73405 H 22 0.26808 0.00000 0.73126 0.00066 0.73192 H 23 0.25337 0.00000 0.74580 0.00083 0.74663 C 24 -0.16008 2.00000 4.14577 0.01431 6.16008 C 25 -0.21257 2.00000 4.19961 0.01296 6.21257 C 26 -0.20104 2.00000 4.18676 0.01429 6.20104 C 27 -0.20603 2.00000 4.19229 0.01374 6.20603 C 28 -0.20104 2.00000 4.18676 0.01429 6.20104 C 29 -0.21257 2.00000 4.19961 0.01296 6.21257 H 30 0.25337 0.00000 0.74580 0.00083 0.74663 H 31 0.26808 0.00000 0.73126 0.00066 0.73192 H 32 0.26595 0.00000 0.73342 0.00063 0.73405 H 33 0.26808 0.00000 0.73126 0.00066 0.73192 H 34 0.25337 0.00000 0.74580 0.00083 0.74663 ==================================================================== * Total * 1.00000 37.99992 89.72876 0.27132 128.00000 Natural Population --------------------------------------------------------- Core 37.99992 ( 99.9998% of 38) Valence 89.72876 ( 99.6986% of 90) Natural Minimal Basis 127.72868 ( 99.7880% of 128) Natural Rydberg Basis 0.27132 ( 0.2120% of 128) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.95)2p( 2.38)3p( 0.01) C 2 [core]2s( 0.89)2p( 3.26)3p( 0.01) C 3 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 4 [core]2s( 0.97)2p( 3.21)3p( 0.01) C 5 [core]2s( 0.98)2p( 3.22)3p( 0.01) C 6 [core]2s( 0.97)2p( 3.21)3p( 0.01) C 7 [core]2s( 0.96)2p( 3.24)3p( 0.01) H 8 1s( 0.75) H 9 1s( 0.73) H 10 1s( 0.73) H 11 1s( 0.73) H 12 1s( 0.75) C 13 [core]2s( 0.89)2p( 3.26)3p( 0.01) C 14 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 15 [core]2s( 0.97)2p( 3.21)3p( 0.01) C 16 [core]2s( 0.98)2p( 3.22)3p( 0.01) C 17 [core]2s( 0.97)2p( 3.21)3p( 0.01) C 18 [core]2s( 0.96)2p( 3.24)3p( 0.01) H 19 1s( 0.75) H 20 1s( 0.73) H 21 1s( 0.73) H 22 1s( 0.73) H 23 1s( 0.75) C 24 [core]2s( 0.89)2p( 3.26)3p( 0.01) C 25 [core]2s( 0.96)2p( 3.24)3p( 0.01) C 26 [core]2s( 0.97)2p( 3.21)3p( 0.01) C 27 [core]2s( 0.98)2p( 3.22)3p( 0.01) C 28 [core]2s( 0.97)2p( 3.21)3p( 0.01) C 29 [core]2s( 0.96)2p( 3.24)3p( 0.01) H 30 1s( 0.75) H 31 1s( 0.73) H 32 1s( 0.73) H 33 1s( 0.73) H 34 1s( 0.75) 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 1.90 118.34565 9.65435 19 36 0 9 9 10 2 2 1.69 120.01942 7.98058 19 39 0 6 6 10 3 2 1.65 121.94692 6.05308 19 42 0 3 3 10 4 2 1.61 123.92610 4.07390 19 45 0 0 0 10 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 37.99992 (100.000% of 38) Valence Lewis 85.92618 ( 95.474% of 90) ================== ============================= Total Lewis 123.92610 ( 96.817% of 128) ----------------------------------------------------- Valence non-Lewis 3.89275 ( 3.041% of 128) Rydberg non-Lewis 0.18115 ( 0.142% of 128) ================== ============================= Total non-Lewis 4.07390 ( 3.183% of 128) ------------------------------------------------------- (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 2. (2.00000) CR ( 1) C 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 3. (2.00000) 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 4. (2.00000) 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 5. (2.00000) 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 6. (2.00000) 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 7. (2.00000) 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 8. (2.00000) CR ( 1) C 13 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 9. (2.00000) CR ( 1) C 14 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 10. (2.00000) CR ( 1) C 15 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 11. (2.00000) CR ( 1) C 16 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 12. (2.00000) CR ( 1) C 17 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 13. (2.00000) CR ( 1) C 18 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 14. (2.00000) CR ( 1) C 24 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 15. (2.00000) CR ( 1) C 25 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 16. (2.00000) CR ( 1) C 26 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 17. (2.00000) CR ( 1) C 27 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 18. (2.00000) CR ( 1) C 28 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 19. (2.00000) CR ( 1) C 29 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 20. (1.96909) BD ( 1) C 1- C 2 ( 50.95%) 0.7138* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 0.5772 -0.0008 -0.0002 0.0000 0.0000 0.8162 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.0129 ( 49.05%) 0.7004* C 2 s( 29.62%)p 2.37( 70.31%)d 0.00( 0.07%) 0.0000 0.5443 0.0009 0.0028 0.0000 0.0000 -0.8383 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0251 -0.0083 21. (1.96909) BD ( 1) C 1- C 13 ( 50.95%) 0.7138* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 0.5772 -0.0008 -0.0002 0.7068 -0.0085 -0.4081 0.0049 0.0000 0.0000 -0.0179 0.0000 0.0000 0.0103 -0.0129 ( 49.05%) 0.7004* C 13 s( 29.62%)p 2.37( 70.31%)d 0.00( 0.07%) 0.0000 0.5443 0.0009 0.0028 -0.7260 0.0132 0.4192 -0.0076 0.0000 0.0000 -0.0218 0.0000 0.0000 0.0126 -0.0083 22. (1.96909) BD ( 1) C 1- C 24 ( 50.95%) 0.7138* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 0.5772 -0.0008 -0.0002 -0.7068 0.0085 -0.4081 0.0049 0.0000 0.0000 0.0179 0.0000 0.0000 0.0103 -0.0129 ( 49.05%) 0.7004* C 24 s( 29.62%)p 2.37( 70.31%)d 0.00( 0.07%) 0.0000 0.5443 0.0009 0.0028 0.7260 -0.0132 0.4192 -0.0076 0.0000 0.0000 0.0218 0.0000 0.0000 0.0126 -0.0083 23. (1.94233) BD ( 1) C 2- C 3 ( 52.84%) 0.7269* C 2 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0000 0.5928 -0.0018 -0.0013 0.0000 0.0000 0.3849 -0.0002 0.7070 0.0089 0.0000 0.0000 0.0092 -0.0072 0.0174 ( 47.16%) 0.6867* C 3 s( 33.55%)p 1.98( 66.38%)d 0.00( 0.07%) 0.0000 0.5792 -0.0087 -0.0012 0.0000 0.0000 -0.4296 -0.0198 -0.6920 0.0016 0.0000 0.0000 0.0174 -0.0094 0.0173 24. (1.69981) BD ( 2) C 2- C 3 ( 52.87%) 0.7271* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0045 0.0000 0.0000 0.0000 0.0000 0.0096 0.0115 0.0000 0.0000 0.0000 ( 47.13%) 0.6865* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0022 -0.0224 0.0000 0.0000 0.0000 25. (1.94233) BD ( 1) C 2- C 7 ( 52.84%) 0.7269* C 2 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0000 0.5928 -0.0018 -0.0013 0.0000 0.0000 0.3849 -0.0002 -0.7070 -0.0089 0.0000 0.0000 -0.0092 -0.0072 0.0174 ( 47.16%) 0.6867* C 7 s( 33.55%)p 1.98( 66.38%)d 0.00( 0.07%) 0.0000 0.5792 -0.0087 -0.0012 0.0000 0.0000 -0.4296 -0.0198 0.6920 -0.0016 0.0000 0.0000 -0.0174 -0.0094 0.0173 26. (1.97392) BD ( 1) C 3- C 4 ( 51.03%) 0.7144* C 3 s( 36.29%)p 1.75( 63.65%)d 0.00( 0.06%) 0.0000 0.6023 -0.0094 -0.0008 0.0000 0.0000 0.7970 0.0134 0.0092 0.0338 0.0000 0.0000 -0.0034 -0.0226 -0.0078 ( 48.97%) 0.6998* C 4 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 0.5895 -0.0110 0.0000 0.0000 0.0000 -0.8061 -0.0163 0.0220 0.0320 0.0000 0.0000 0.0019 -0.0244 -0.0095 27. (1.98316) BD ( 1) C 3- H 12 ( 62.75%) 0.7921* C 3 s( 30.07%)p 2.32( 69.86%)d 0.00( 0.07%) 0.0000 0.5482 0.0135 0.0016 0.0000 0.0000 -0.4228 0.0208 0.7206 -0.0034 0.0000 0.0000 -0.0196 -0.0089 0.0168 ( 37.25%) 0.6103* H 12 s(100.00%) 1.0000 0.0017 28. (1.98173) BD ( 1) C 4- C 5 ( 50.28%) 0.7091* C 4 s( 35.62%)p 1.81( 64.31%)d 0.00( 0.06%) 0.0000 0.5968 -0.0072 -0.0012 0.0000 0.0000 0.4173 0.0371 -0.6838 0.0045 0.0000 0.0000 -0.0158 -0.0076 0.0183 ( 49.72%) 0.7051* C 5 s( 35.00%)p 1.85( 64.93%)d 0.00( 0.07%) 0.0000 0.5916 -0.0087 -0.0005 0.0000 0.0000 -0.3862 0.0212 0.7062 0.0305 0.0000 0.0000 -0.0189 -0.0100 0.0148 29. (1.61944) BD ( 2) C 4- C 5 ( 50.22%) 0.7087* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0111 0.0000 0.0000 0.0000 0.0000 -0.0028 -0.0220 0.0000 0.0000 0.0000 ( 49.78%) 0.7055* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0098 0.0000 0.0000 0.0000 0.0000 -0.0211 0.0091 0.0000 0.0000 0.0000 30. (1.97666) BD ( 1) C 4- H 11 ( 63.35%) 0.7960* C 4 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 0.5434 0.0143 0.0010 0.0000 0.0000 0.4166 -0.0064 0.7280 -0.0171 0.0000 0.0000 0.0182 -0.0077 0.0180 ( 36.65%) 0.6054* H 11 s(100.00%) 1.0000 0.0016 31. (1.98173) BD ( 1) C 5- C 6 ( 49.72%) 0.7051* C 5 s( 35.00%)p 1.85( 64.93%)d 0.00( 0.07%) 0.0000 0.5916 -0.0087 -0.0005 0.0000 0.0000 -0.3862 0.0212 -0.7062 -0.0305 0.0000 0.0000 0.0189 -0.0100 0.0148 ( 50.28%) 0.7091* C 6 s( 35.62%)p 1.81( 64.31%)d 0.00( 0.06%) 0.0000 0.5968 -0.0072 -0.0012 0.0000 0.0000 0.4173 0.0371 0.6838 -0.0045 0.0000 0.0000 0.0158 -0.0076 0.0183 32. (1.98206) BD ( 1) C 5- H 10 ( 63.35%) 0.7959* C 5 s( 29.92%)p 2.34( 70.01%)d 0.00( 0.07%) 0.0000 0.5468 0.0137 0.0007 0.0000 0.0000 0.8365 -0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0243 -0.0110 ( 36.65%) 0.6054* H 10 s(100.00%) 1.0000 0.0016 33. (1.97392) BD ( 1) C 6- C 7 ( 48.97%) 0.6998* C 6 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 0.5895 -0.0110 0.0000 0.0000 0.0000 -0.8061 -0.0163 -0.0220 -0.0320 0.0000 0.0000 -0.0019 -0.0244 -0.0095 ( 51.03%) 0.7144* C 7 s( 36.29%)p 1.75( 63.65%)d 0.00( 0.06%) 0.0000 0.6023 -0.0094 -0.0008 0.0000 0.0000 0.7970 0.0134 -0.0092 -0.0338 0.0000 0.0000 0.0034 -0.0226 -0.0078 34. (1.65607) BD ( 2) C 6- C 7 ( 47.99%) 0.6927* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0058 0.0000 0.0000 0.0000 0.0000 -0.0194 0.0121 0.0000 0.0000 0.0000 ( 52.01%) 0.7212* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0068 0.0000 0.0000 0.0000 0.0000 0.0160 0.0121 0.0000 0.0000 0.0000 35. (1.97666) BD ( 1) C 6- H 9 ( 63.35%) 0.7960* C 6 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 0.5434 0.0143 0.0010 0.0000 0.0000 0.4166 -0.0064 -0.7280 0.0171 0.0000 0.0000 -0.0182 -0.0077 0.0180 ( 36.65%) 0.6054* H 9 s(100.00%) 1.0000 0.0016 36. (1.98316) BD ( 1) C 7- H 8 ( 62.75%) 0.7921* C 7 s( 30.07%)p 2.32( 69.86%)d 0.00( 0.07%) 0.0000 0.5482 0.0135 0.0016 0.0000 0.0000 -0.4228 0.0208 -0.7206 0.0034 0.0000 0.0000 0.0196 -0.0089 0.0168 ( 37.25%) 0.6103* H 8 s(100.00%) 1.0000 0.0017 37. (1.94233) BD ( 1) C 13- C 14 ( 52.84%) 0.7269* C 13 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0000 0.5928 -0.0018 -0.0013 0.3334 -0.0002 -0.1925 0.0001 0.7070 0.0089 -0.0063 0.0080 -0.0046 0.0036 0.0174 ( 47.16%) 0.6867* C 14 s( 33.55%)p 1.98( 66.38%)d 0.00( 0.07%) 0.0000 0.5792 -0.0087 -0.0012 -0.3721 -0.0172 0.2148 0.0099 -0.6920 0.0016 -0.0081 0.0150 -0.0087 0.0047 0.0173 38. (1.69981) BD ( 2) C 13- C 14 ( 52.87%) 0.7271* C 13 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.4999 -0.0022 0.8659 -0.0039 0.0000 0.0000 0.0048 0.0058 0.0100 0.0083 0.0000 ( 47.13%) 0.6865* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.4999 0.0002 0.8658 0.0003 0.0000 0.0000 -0.0011 -0.0112 -0.0194 -0.0019 0.0000 39. (1.94233) BD ( 1) C 13- C 18 ( 52.84%) 0.7269* C 13 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0000 0.5928 -0.0018 -0.0013 0.3334 -0.0002 -0.1925 0.0001 -0.7070 -0.0089 -0.0063 -0.0080 0.0046 0.0036 0.0174 ( 47.16%) 0.6867* C 18 s( 33.55%)p 1.98( 66.38%)d 0.00( 0.07%) 0.0000 0.5792 -0.0087 -0.0012 -0.3721 -0.0172 0.2148 0.0099 0.6920 -0.0016 -0.0081 -0.0150 0.0087 0.0047 0.0173 40. (1.97392) BD ( 1) C 14- C 15 ( 51.03%) 0.7144* C 14 s( 36.29%)p 1.75( 63.65%)d 0.00( 0.06%) 0.0000 0.6023 -0.0094 -0.0008 0.6902 0.0116 -0.3985 -0.0067 0.0092 0.0338 -0.0196 -0.0030 0.0017 0.0113 -0.0078 ( 48.97%) 0.6998* C 15 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 0.5895 -0.0110 0.0000 -0.6981 -0.0141 0.4031 0.0081 0.0220 0.0320 -0.0212 0.0017 -0.0010 0.0122 -0.0095 41. (1.98316) BD ( 1) C 14- H 23 ( 62.75%) 0.7921* C 14 s( 30.07%)p 2.32( 69.86%)d 0.00( 0.07%) 0.0000 0.5482 0.0135 0.0016 -0.3662 0.0180 0.2114 -0.0104 0.7206 -0.0034 -0.0077 -0.0170 0.0098 0.0044 0.0168 ( 37.25%) 0.6103* H 23 s(100.00%) 1.0000 0.0017 42. (1.98173) BD ( 1) C 15- C 16 ( 50.28%) 0.7091* C 15 s( 35.62%)p 1.81( 64.31%)d 0.00( 0.06%) 0.0000 0.5968 -0.0072 -0.0012 0.3614 0.0321 -0.2086 -0.0185 -0.6838 0.0045 -0.0066 -0.0137 0.0079 0.0038 0.0183 ( 49.72%) 0.7051* C 16 s( 35.00%)p 1.85( 64.93%)d 0.00( 0.07%) 0.0000 0.5916 -0.0087 -0.0005 -0.3345 0.0183 0.1931 -0.0106 0.7062 0.0305 -0.0086 -0.0164 0.0094 0.0050 0.0148 43. (1.61944) BD ( 2) C 15- C 16 ( 50.22%) 0.7087* C 15 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.4998 -0.0055 0.8658 -0.0096 0.0000 0.0000 -0.0014 -0.0110 -0.0191 -0.0024 0.0000 ( 49.78%) 0.7055* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.4998 -0.0049 0.8658 -0.0085 0.0000 0.0000 -0.0105 0.0045 0.0079 -0.0182 0.0000 44. (1.97666) BD ( 1) C 15- H 22 ( 63.35%) 0.7960* C 15 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 0.5434 0.0143 0.0010 0.3608 -0.0055 -0.2083 0.0032 0.7280 -0.0171 -0.0066 0.0158 -0.0091 0.0038 0.0180 ( 36.65%) 0.6054* H 22 s(100.00%) 1.0000 0.0016 45. (1.98173) BD ( 1) C 16- C 17 ( 49.72%) 0.7051* C 16 s( 35.00%)p 1.85( 64.93%)d 0.00( 0.07%) 0.0000 0.5916 -0.0087 -0.0005 -0.3345 0.0183 0.1931 -0.0106 -0.7062 -0.0305 -0.0086 0.0164 -0.0094 0.0050 0.0148 ( 50.28%) 0.7091* C 17 s( 35.62%)p 1.81( 64.31%)d 0.00( 0.06%) 0.0000 0.5968 -0.0072 -0.0012 0.3614 0.0321 -0.2086 -0.0185 0.6838 -0.0045 -0.0066 0.0137 -0.0079 0.0038 0.0183 46. (1.98206) BD ( 1) C 16- H 21 ( 63.35%) 0.7959* C 16 s( 29.92%)p 2.34( 70.01%)d 0.00( 0.07%) 0.0000 0.5468 0.0137 0.0007 0.7244 -0.0150 -0.4183 0.0087 0.0000 0.0000 -0.0210 0.0000 0.0000 0.0121 -0.0110 ( 36.65%) 0.6054* H 21 s(100.00%) 1.0000 0.0016 47. (1.97392) BD ( 1) C 17- C 18 ( 48.97%) 0.6998* C 17 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 0.5895 -0.0110 0.0000 -0.6981 -0.0141 0.4031 0.0081 -0.0220 -0.0320 -0.0212 -0.0017 0.0010 0.0122 -0.0095 ( 51.03%) 0.7144* C 18 s( 36.29%)p 1.75( 63.65%)d 0.00( 0.06%) 0.0000 0.6023 -0.0094 -0.0008 0.6902 0.0116 -0.3985 -0.0067 -0.0092 -0.0338 -0.0196 0.0030 -0.0017 0.0113 -0.0078 48. (1.65607) BD ( 2) C 17- C 18 ( 47.99%) 0.6927* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.4999 -0.0029 0.8658 -0.0050 0.0000 0.0000 -0.0097 0.0060 0.0104 -0.0168 0.0000 ( 52.01%) 0.7212* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.4999 -0.0034 0.8658 -0.0059 0.0000 0.0000 0.0080 0.0061 0.0105 0.0138 0.0000 49. (1.97666) BD ( 1) C 17- H 20 ( 63.35%) 0.7960* C 17 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 0.5434 0.0143 0.0010 0.3608 -0.0055 -0.2083 0.0032 -0.7280 0.0171 -0.0066 -0.0158 0.0091 0.0038 0.0180 ( 36.65%) 0.6054* H 20 s(100.00%) 1.0000 0.0016 50. (1.98316) BD ( 1) C 18- H 19 ( 62.75%) 0.7921* C 18 s( 30.07%)p 2.32( 69.86%)d 0.00( 0.07%) 0.0000 0.5482 0.0135 0.0016 -0.3662 0.0180 0.2114 -0.0104 -0.7206 0.0034 -0.0077 0.0170 -0.0098 0.0044 0.0168 ( 37.25%) 0.6103* H 19 s(100.00%) 1.0000 0.0017 51. (1.94233) BD ( 1) C 24- C 25 ( 52.84%) 0.7269* C 24 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0000 0.5928 -0.0018 -0.0013 -0.3334 0.0002 -0.1925 0.0001 0.7070 0.0089 0.0063 -0.0080 -0.0046 0.0036 0.0174 ( 47.16%) 0.6867* C 25 s( 33.55%)p 1.98( 66.38%)d 0.00( 0.07%) 0.0000 0.5792 -0.0087 -0.0012 0.3721 0.0172 0.2148 0.0099 -0.6920 0.0016 0.0081 -0.0150 -0.0087 0.0047 0.0173 52. (1.69981) BD ( 2) C 24- C 25 ( 52.87%) 0.7271* C 24 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.4999 0.0022 0.8659 -0.0039 0.0000 0.0000 -0.0048 -0.0058 0.0100 0.0083 0.0000 ( 47.13%) 0.6865* C 25 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.4999 -0.0002 0.8658 0.0003 0.0000 0.0000 0.0011 0.0112 -0.0194 -0.0019 0.0000 53. (1.94233) BD ( 1) C 24- C 29 ( 52.84%) 0.7269* C 24 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0000 0.5928 -0.0018 -0.0013 -0.3334 0.0002 -0.1925 0.0001 -0.7070 -0.0089 0.0063 0.0080 0.0046 0.0036 0.0174 ( 47.16%) 0.6867* C 29 s( 33.55%)p 1.98( 66.38%)d 0.00( 0.07%) 0.0000 0.5792 -0.0087 -0.0012 0.3721 0.0172 0.2148 0.0099 0.6920 -0.0016 0.0081 0.0150 0.0087 0.0047 0.0173 54. (1.97392) BD ( 1) C 25- C 26 ( 51.03%) 0.7144* C 25 s( 36.29%)p 1.75( 63.65%)d 0.00( 0.06%) 0.0000 0.6023 -0.0094 -0.0008 -0.6902 -0.0116 -0.3985 -0.0067 0.0092 0.0338 0.0196 0.0030 0.0017 0.0113 -0.0078 ( 48.97%) 0.6998* C 26 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 0.5895 -0.0110 0.0000 0.6981 0.0141 0.4031 0.0081 0.0220 0.0320 0.0212 -0.0017 -0.0010 0.0122 -0.0095 55. (1.98316) BD ( 1) C 25- H 34 ( 62.75%) 0.7921* C 25 s( 30.07%)p 2.32( 69.86%)d 0.00( 0.07%) 0.0000 0.5482 0.0135 0.0016 0.3662 -0.0180 0.2114 -0.0104 0.7206 -0.0034 0.0077 0.0170 0.0098 0.0044 0.0168 ( 37.25%) 0.6103* H 34 s(100.00%) 1.0000 0.0017 56. (1.98173) BD ( 1) C 26- C 27 ( 50.28%) 0.7091* C 26 s( 35.62%)p 1.81( 64.31%)d 0.00( 0.06%) 0.0000 0.5968 -0.0072 -0.0012 -0.3614 -0.0321 -0.2086 -0.0185 -0.6838 0.0045 0.0066 0.0137 0.0079 0.0038 0.0183 ( 49.72%) 0.7051* C 27 s( 35.00%)p 1.85( 64.93%)d 0.00( 0.07%) 0.0000 0.5916 -0.0087 -0.0005 0.3345 -0.0183 0.1931 -0.0106 0.7062 0.0305 0.0086 0.0164 0.0094 0.0050 0.0148 57. (1.61944) BD ( 2) C 26- C 27 ( 50.22%) 0.7087* C 26 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.4998 0.0055 0.8658 -0.0096 0.0000 0.0000 0.0014 0.0110 -0.0191 -0.0024 0.0000 ( 49.78%) 0.7055* C 27 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.4998 0.0049 0.8658 -0.0085 0.0000 0.0000 0.0105 -0.0045 0.0079 -0.0182 0.0000 58. (1.97666) BD ( 1) C 26- H 33 ( 63.35%) 0.7960* C 26 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 0.5434 0.0143 0.0010 -0.3608 0.0055 -0.2083 0.0032 0.7280 -0.0171 0.0066 -0.0158 -0.0091 0.0038 0.0180 ( 36.65%) 0.6054* H 33 s(100.00%) 1.0000 0.0016 59. (1.98173) BD ( 1) C 27- C 28 ( 49.72%) 0.7051* C 27 s( 35.00%)p 1.85( 64.93%)d 0.00( 0.07%) 0.0000 0.5916 -0.0087 -0.0005 0.3345 -0.0183 0.1931 -0.0106 -0.7062 -0.0305 0.0086 -0.0164 -0.0094 0.0050 0.0148 ( 50.28%) 0.7091* C 28 s( 35.62%)p 1.81( 64.31%)d 0.00( 0.06%) 0.0000 0.5968 -0.0072 -0.0012 -0.3614 -0.0321 -0.2086 -0.0185 0.6838 -0.0045 0.0066 -0.0137 -0.0079 0.0038 0.0183 60. (1.98206) BD ( 1) C 27- H 32 ( 63.35%) 0.7959* C 27 s( 29.92%)p 2.34( 70.01%)d 0.00( 0.07%) 0.0000 0.5468 0.0137 0.0007 -0.7244 0.0150 -0.4183 0.0087 0.0000 0.0000 0.0210 0.0000 0.0000 0.0121 -0.0110 ( 36.65%) 0.6054* H 32 s(100.00%) 1.0000 0.0016 61. (1.97392) BD ( 1) C 28- C 29 ( 48.97%) 0.6998* C 28 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 0.5895 -0.0110 0.0000 0.6981 0.0141 0.4031 0.0081 -0.0220 -0.0320 0.0212 0.0017 0.0010 0.0122 -0.0095 ( 51.03%) 0.7144* C 29 s( 36.29%)p 1.75( 63.65%)d 0.00( 0.06%) 0.0000 0.6023 -0.0094 -0.0008 -0.6902 -0.0116 -0.3985 -0.0067 -0.0092 -0.0338 0.0196 -0.0030 -0.0017 0.0113 -0.0078 62. (1.65607) BD ( 2) C 28- C 29 ( 47.99%) 0.6927* C 28 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.4999 0.0029 0.8658 -0.0050 0.0000 0.0000 0.0097 -0.0060 0.0104 -0.0168 0.0000 ( 52.01%) 0.7212* C 29 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.4999 0.0034 0.8658 -0.0059 0.0000 0.0000 -0.0080 -0.0061 0.0105 0.0138 0.0000 63. (1.97666) BD ( 1) C 28- H 31 ( 63.35%) 0.7960* C 28 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 0.5434 0.0143 0.0010 -0.3608 0.0055 -0.2083 0.0032 -0.7280 0.0171 0.0066 0.0158 0.0091 0.0038 0.0180 ( 36.65%) 0.6054* H 31 s(100.00%) 1.0000 0.0016 64. (1.98316) BD ( 1) C 29- H 30 ( 62.75%) 0.7921* C 29 s( 30.07%)p 2.32( 69.86%)d 0.00( 0.07%) 0.0000 0.5482 0.0135 0.0016 0.3662 -0.0180 0.2114 -0.0104 -0.7206 0.0034 0.0077 -0.0170 -0.0098 0.0044 0.0168 ( 37.25%) 0.6103* H 30 s(100.00%) 1.0000 0.0017 ---------------- non-Lewis ---------------------------------------------------- 65. (0.27597) LV ( 1) C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9916 0.1292 0.0000 0.0000 0.0000 0.0000 0.0000 66. (0.03710) BD*( 1) C 1- C 2 ( 49.05%) 0.7004* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 0.5772 -0.0008 -0.0002 0.0000 0.0000 0.8162 -0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.0129 ( 50.95%) -0.7138* C 2 s( 29.62%)p 2.37( 70.31%)d 0.00( 0.07%) 0.0000 0.5443 0.0009 0.0028 0.0000 0.0000 -0.8383 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0251 -0.0083 67. (0.03710) BD*( 1) C 1- C 13 ( 49.05%) 0.7004* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 0.5772 -0.0008 -0.0002 0.7068 -0.0085 -0.4081 0.0049 0.0000 0.0000 -0.0179 0.0000 0.0000 0.0103 -0.0129 ( 50.95%) -0.7138* C 13 s( 29.62%)p 2.37( 70.31%)d 0.00( 0.07%) 0.0000 0.5443 0.0009 0.0028 -0.7260 0.0132 0.4192 -0.0076 0.0000 0.0000 -0.0218 0.0000 0.0000 0.0126 -0.0083 68. (0.03710) BD*( 1) C 1- C 24 ( 49.05%) 0.7004* C 1 s( 33.32%)p 2.00( 66.62%)d 0.00( 0.06%) 0.0000 0.5772 -0.0008 -0.0002 -0.7068 0.0085 -0.4081 0.0049 0.0000 0.0000 0.0179 0.0000 0.0000 0.0103 -0.0129 ( 50.95%) -0.7138* C 24 s( 29.62%)p 2.37( 70.31%)d 0.00( 0.07%) 0.0000 0.5443 0.0009 0.0028 0.7260 -0.0132 0.4192 -0.0076 0.0000 0.0000 0.0218 0.0000 0.0000 0.0126 -0.0083 69. (0.02353) BD*( 1) C 2- C 3 ( 47.16%) 0.6867* C 2 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0000 -0.5928 0.0018 0.0013 0.0000 0.0000 -0.3849 0.0002 -0.7070 -0.0089 0.0000 0.0000 -0.0092 0.0072 -0.0174 ( 52.84%) -0.7269* C 3 s( 33.55%)p 1.98( 66.38%)d 0.00( 0.07%) 0.0000 -0.5792 0.0087 0.0012 0.0000 0.0000 0.4296 0.0198 0.6920 -0.0016 0.0000 0.0000 -0.0174 0.0094 -0.0173 70. (0.40145) BD*( 2) C 2- C 3 ( 47.13%) 0.6865* C 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.9999 0.0045 0.0000 0.0000 0.0000 0.0000 -0.0096 -0.0115 0.0000 0.0000 0.0000 ( 52.87%) -0.7271* C 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.9997 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0022 0.0224 0.0000 0.0000 0.0000 71. (0.02353) BD*( 1) C 2- C 7 ( 47.16%) 0.6867* C 2 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0000 -0.5928 0.0018 0.0013 0.0000 0.0000 -0.3849 0.0002 0.7070 0.0089 0.0000 0.0000 0.0092 0.0072 -0.0174 ( 52.84%) -0.7269* C 7 s( 33.55%)p 1.98( 66.38%)d 0.00( 0.07%) 0.0000 -0.5792 0.0087 0.0012 0.0000 0.0000 0.4296 0.0198 -0.6920 0.0016 0.0000 0.0000 0.0174 0.0094 -0.0173 72. (0.01309) BD*( 1) C 3- C 4 ( 48.97%) 0.6998* C 3 s( 36.29%)p 1.75( 63.65%)d 0.00( 0.06%) 0.0000 0.6023 -0.0094 -0.0008 0.0000 0.0000 0.7970 0.0134 0.0092 0.0338 0.0000 0.0000 -0.0034 -0.0226 -0.0078 ( 51.03%) -0.7144* C 4 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 0.5895 -0.0110 0.0000 0.0000 0.0000 -0.8061 -0.0163 0.0220 0.0320 0.0000 0.0000 0.0019 -0.0244 -0.0095 73. (0.01126) BD*( 1) C 3- H 12 ( 37.25%) 0.6103* C 3 s( 30.07%)p 2.32( 69.86%)d 0.00( 0.07%) 0.0000 -0.5482 -0.0135 -0.0016 0.0000 0.0000 0.4228 -0.0208 -0.7206 0.0034 0.0000 0.0000 0.0196 0.0089 -0.0168 ( 62.75%) -0.7921* H 12 s(100.00%) -1.0000 -0.0017 74. (0.01371) BD*( 1) C 4- C 5 ( 49.72%) 0.7051* C 4 s( 35.62%)p 1.81( 64.31%)d 0.00( 0.06%) 0.0000 0.5968 -0.0072 -0.0012 0.0000 0.0000 0.4173 0.0371 -0.6838 0.0045 0.0000 0.0000 -0.0158 -0.0076 0.0183 ( 50.28%) -0.7091* C 5 s( 35.00%)p 1.85( 64.93%)d 0.00( 0.07%) 0.0000 0.5916 -0.0087 -0.0005 0.0000 0.0000 -0.3862 0.0212 0.7062 0.0305 0.0000 0.0000 -0.0189 -0.0100 0.0148 75. (0.29394) BD*( 2) C 4- C 5 ( 49.78%) 0.7055* C 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0111 0.0000 0.0000 0.0000 0.0000 0.0028 0.0220 0.0000 0.0000 0.0000 ( 50.22%) -0.7087* C 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.9997 0.0098 0.0000 0.0000 0.0000 0.0000 0.0211 -0.0091 0.0000 0.0000 0.0000 76. (0.01091) BD*( 1) C 4- H 11 ( 36.65%) 0.6054* C 4 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 -0.5434 -0.0143 -0.0010 0.0000 0.0000 -0.4166 0.0064 -0.7280 0.0171 0.0000 0.0000 -0.0182 0.0077 -0.0180 ( 63.35%) -0.7960* H 11 s(100.00%) -1.0000 -0.0016 77. (0.01371) BD*( 1) C 5- C 6 ( 50.28%) 0.7091* C 5 s( 35.00%)p 1.85( 64.93%)d 0.00( 0.07%) 0.0000 -0.5916 0.0087 0.0005 0.0000 0.0000 0.3862 -0.0212 0.7062 0.0305 0.0000 0.0000 -0.0189 0.0100 -0.0148 ( 49.72%) -0.7051* C 6 s( 35.62%)p 1.81( 64.31%)d 0.00( 0.06%) 0.0000 -0.5968 0.0072 0.0012 0.0000 0.0000 -0.4173 -0.0371 -0.6838 0.0045 0.0000 0.0000 -0.0158 0.0076 -0.0183 78. (0.01112) BD*( 1) C 5- H 10 ( 36.65%) 0.6054* C 5 s( 29.92%)p 2.34( 70.01%)d 0.00( 0.07%) 0.0000 -0.5468 -0.0137 -0.0007 0.0000 0.0000 -0.8365 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0243 0.0110 ( 63.35%) -0.7959* H 10 s(100.00%) -1.0000 -0.0016 79. (0.01309) BD*( 1) C 6- C 7 ( 51.03%) 0.7144* C 6 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 -0.5895 0.0110 0.0000 0.0000 0.0000 0.8061 0.0163 0.0220 0.0320 0.0000 0.0000 0.0019 0.0244 0.0095 ( 48.97%) -0.6998* C 7 s( 36.29%)p 1.75( 63.65%)d 0.00( 0.06%) 0.0000 -0.6023 0.0094 0.0008 0.0000 0.0000 -0.7970 -0.0134 0.0092 0.0338 0.0000 0.0000 -0.0034 0.0226 0.0078 80. (0.31699) BD*( 2) C 6- C 7 ( 52.01%) 0.7212* C 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9997 -0.0058 0.0000 0.0000 0.0000 0.0000 -0.0194 0.0121 0.0000 0.0000 0.0000 ( 47.99%) -0.6927* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0068 0.0000 0.0000 0.0000 0.0000 0.0160 0.0121 0.0000 0.0000 0.0000 81. (0.01091) BD*( 1) C 6- H 9 ( 36.65%) 0.6054* C 6 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 -0.5434 -0.0143 -0.0010 0.0000 0.0000 -0.4166 0.0064 0.7280 -0.0171 0.0000 0.0000 0.0182 0.0077 -0.0180 ( 63.35%) -0.7960* H 9 s(100.00%) -1.0000 -0.0016 82. (0.01126) BD*( 1) C 7- H 8 ( 37.25%) 0.6103* C 7 s( 30.07%)p 2.32( 69.86%)d 0.00( 0.07%) 0.0000 -0.5482 -0.0135 -0.0016 0.0000 0.0000 0.4228 -0.0208 0.7206 -0.0034 0.0000 0.0000 -0.0196 0.0089 -0.0168 ( 62.75%) -0.7921* H 8 s(100.00%) -1.0000 -0.0017 83. (0.02353) BD*( 1) C 13- C 14 ( 47.16%) 0.6867* C 13 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0000 -0.5928 0.0018 0.0013 -0.3334 0.0002 0.1925 -0.0001 -0.7070 -0.0089 0.0063 -0.0080 0.0046 -0.0036 -0.0174 ( 52.84%) -0.7269* C 14 s( 33.55%)p 1.98( 66.38%)d 0.00( 0.07%) 0.0000 -0.5792 0.0087 0.0012 0.3721 0.0172 -0.2148 -0.0099 0.6920 -0.0016 0.0081 -0.0150 0.0087 -0.0047 -0.0173 84. (0.40145) BD*( 2) C 13- C 14 ( 47.13%) 0.6865* C 13 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 -0.4999 0.0022 -0.8659 0.0039 0.0000 0.0000 -0.0048 -0.0058 -0.0100 -0.0083 0.0000 ( 52.87%) -0.7271* C 14 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.4999 -0.0002 -0.8658 -0.0003 0.0000 0.0000 0.0011 0.0112 0.0194 0.0019 0.0000 85. (0.02353) BD*( 1) C 13- C 18 ( 47.16%) 0.6867* C 13 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0000 -0.5928 0.0018 0.0013 -0.3334 0.0002 0.1925 -0.0001 0.7070 0.0089 0.0063 0.0080 -0.0046 -0.0036 -0.0174 ( 52.84%) -0.7269* C 18 s( 33.55%)p 1.98( 66.38%)d 0.00( 0.07%) 0.0000 -0.5792 0.0087 0.0012 0.3721 0.0172 -0.2148 -0.0099 -0.6920 0.0016 0.0081 0.0150 -0.0087 -0.0047 -0.0173 86. (0.01309) BD*( 1) C 14- C 15 ( 48.97%) 0.6998* C 14 s( 36.29%)p 1.75( 63.65%)d 0.00( 0.06%) 0.0000 0.6023 -0.0094 -0.0008 0.6902 0.0116 -0.3985 -0.0067 0.0092 0.0338 -0.0196 -0.0030 0.0017 0.0113 -0.0078 ( 51.03%) -0.7144* C 15 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 0.5895 -0.0110 0.0000 -0.6981 -0.0141 0.4031 0.0081 0.0220 0.0320 -0.0212 0.0017 -0.0010 0.0122 -0.0095 87. (0.01126) BD*( 1) C 14- H 23 ( 37.25%) 0.6103* C 14 s( 30.07%)p 2.32( 69.86%)d 0.00( 0.07%) 0.0000 -0.5482 -0.0135 -0.0016 0.3662 -0.0180 -0.2114 0.0104 -0.7206 0.0034 0.0077 0.0170 -0.0098 -0.0044 -0.0168 ( 62.75%) -0.7921* H 23 s(100.00%) -1.0000 -0.0017 88. (0.01371) BD*( 1) C 15- C 16 ( 49.72%) 0.7051* C 15 s( 35.62%)p 1.81( 64.31%)d 0.00( 0.06%) 0.0000 0.5968 -0.0072 -0.0012 0.3614 0.0321 -0.2086 -0.0185 -0.6838 0.0045 -0.0066 -0.0137 0.0079 0.0038 0.0183 ( 50.28%) -0.7091* C 16 s( 35.00%)p 1.85( 64.93%)d 0.00( 0.07%) 0.0000 0.5916 -0.0087 -0.0005 -0.3345 0.0183 0.1931 -0.0106 0.7062 0.0305 -0.0086 -0.0164 0.0094 0.0050 0.0148 89. (0.29394) BD*( 2) C 15- C 16 ( 49.78%) 0.7055* C 15 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.4998 0.0055 -0.8658 0.0096 0.0000 0.0000 0.0014 0.0110 0.0191 0.0024 0.0000 ( 50.22%) -0.7087* C 16 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.4998 0.0049 -0.8658 0.0085 0.0000 0.0000 0.0105 -0.0045 -0.0079 0.0182 0.0000 90. (0.01091) BD*( 1) C 15- H 22 ( 36.65%) 0.6054* C 15 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 -0.5434 -0.0143 -0.0010 -0.3608 0.0055 0.2083 -0.0032 -0.7280 0.0171 0.0066 -0.0158 0.0091 -0.0038 -0.0180 ( 63.35%) -0.7960* H 22 s(100.00%) -1.0000 -0.0016 91. (0.01371) BD*( 1) C 16- C 17 ( 50.28%) 0.7091* C 16 s( 35.00%)p 1.85( 64.93%)d 0.00( 0.07%) 0.0000 -0.5916 0.0087 0.0005 0.3345 -0.0183 -0.1931 0.0106 0.7062 0.0305 0.0086 -0.0164 0.0094 -0.0050 -0.0148 ( 49.72%) -0.7051* C 17 s( 35.62%)p 1.81( 64.31%)d 0.00( 0.06%) 0.0000 -0.5968 0.0072 0.0012 -0.3614 -0.0321 0.2086 0.0185 -0.6838 0.0045 0.0066 -0.0137 0.0079 -0.0038 -0.0183 92. (0.01112) BD*( 1) C 16- H 21 ( 36.65%) 0.6054* C 16 s( 29.92%)p 2.34( 70.01%)d 0.00( 0.07%) 0.0000 -0.5468 -0.0137 -0.0007 -0.7244 0.0150 0.4183 -0.0087 0.0000 0.0000 0.0210 0.0000 0.0000 -0.0121 0.0110 ( 63.35%) -0.7959* H 21 s(100.00%) -1.0000 -0.0016 93. (0.01309) BD*( 1) C 17- C 18 ( 51.03%) 0.7144* C 17 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 -0.5895 0.0110 0.0000 0.6981 0.0141 -0.4031 -0.0081 0.0220 0.0320 0.0212 0.0017 -0.0010 -0.0122 0.0095 ( 48.97%) -0.6998* C 18 s( 36.29%)p 1.75( 63.65%)d 0.00( 0.06%) 0.0000 -0.6023 0.0094 0.0008 -0.6902 -0.0116 0.3985 0.0067 0.0092 0.0338 0.0196 -0.0030 0.0017 -0.0113 0.0078 94. (0.31699) BD*( 2) C 17- C 18 ( 52.01%) 0.7212* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.4999 -0.0029 0.8658 -0.0050 0.0000 0.0000 -0.0097 0.0060 0.0104 -0.0168 0.0000 ( 47.99%) -0.6927* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.4999 -0.0034 0.8658 -0.0059 0.0000 0.0000 0.0080 0.0061 0.0105 0.0138 0.0000 95. (0.01091) BD*( 1) C 17- H 20 ( 36.65%) 0.6054* C 17 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 -0.5434 -0.0143 -0.0010 -0.3608 0.0055 0.2083 -0.0032 0.7280 -0.0171 0.0066 0.0158 -0.0091 -0.0038 -0.0180 ( 63.35%) -0.7960* H 20 s(100.00%) -1.0000 -0.0016 96. (0.01126) BD*( 1) C 18- H 19 ( 37.25%) 0.6103* C 18 s( 30.07%)p 2.32( 69.86%)d 0.00( 0.07%) 0.0000 -0.5482 -0.0135 -0.0016 0.3662 -0.0180 -0.2114 0.0104 0.7206 -0.0034 0.0077 -0.0170 0.0098 -0.0044 -0.0168 ( 62.75%) -0.7921* H 19 s(100.00%) -1.0000 -0.0017 97. (0.02353) BD*( 1) C 24- C 25 ( 47.16%) 0.6867* C 24 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0000 -0.5928 0.0018 0.0013 0.3334 -0.0002 0.1925 -0.0001 -0.7070 -0.0089 -0.0063 0.0080 0.0046 -0.0036 -0.0174 ( 52.84%) -0.7269* C 25 s( 33.55%)p 1.98( 66.38%)d 0.00( 0.07%) 0.0000 -0.5792 0.0087 0.0012 -0.3721 -0.0172 -0.2148 -0.0099 0.6920 -0.0016 -0.0081 0.0150 0.0087 -0.0047 -0.0173 98. (0.40145) BD*( 2) C 24- C 25 ( 47.13%) 0.6865* C 24 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.4999 -0.0022 -0.8659 0.0039 0.0000 0.0000 0.0048 0.0058 -0.0100 -0.0083 0.0000 ( 52.87%) -0.7271* C 25 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.4999 0.0002 -0.8658 -0.0003 0.0000 0.0000 -0.0011 -0.0112 0.0194 0.0019 0.0000 99. (0.02353) BD*( 1) C 24- C 29 ( 47.16%) 0.6867* C 24 s( 35.15%)p 1.84( 64.81%)d 0.00( 0.04%) 0.0000 -0.5928 0.0018 0.0013 0.3334 -0.0002 0.1925 -0.0001 0.7070 0.0089 -0.0063 -0.0080 -0.0046 -0.0036 -0.0174 ( 52.84%) -0.7269* C 29 s( 33.55%)p 1.98( 66.38%)d 0.00( 0.07%) 0.0000 -0.5792 0.0087 0.0012 -0.3721 -0.0172 -0.2148 -0.0099 -0.6920 0.0016 -0.0081 -0.0150 -0.0087 -0.0047 -0.0173 100. (0.01309) BD*( 1) C 25- C 26 ( 48.97%) 0.6998* C 25 s( 36.29%)p 1.75( 63.65%)d 0.00( 0.06%) 0.0000 0.6023 -0.0094 -0.0008 -0.6902 -0.0116 -0.3985 -0.0067 0.0092 0.0338 0.0196 0.0030 0.0017 0.0113 -0.0078 ( 51.03%) -0.7144* C 26 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 0.5895 -0.0110 0.0000 0.6981 0.0141 0.4031 0.0081 0.0220 0.0320 0.0212 -0.0017 -0.0010 0.0122 -0.0095 101. (0.01126) BD*( 1) C 25- H 34 ( 37.25%) 0.6103* C 25 s( 30.07%)p 2.32( 69.86%)d 0.00( 0.07%) 0.0000 -0.5482 -0.0135 -0.0016 -0.3662 0.0180 -0.2114 0.0104 -0.7206 0.0034 -0.0077 -0.0170 -0.0098 -0.0044 -0.0168 ( 62.75%) -0.7921* H 34 s(100.00%) -1.0000 -0.0017 102. (0.01371) BD*( 1) C 26- C 27 ( 49.72%) 0.7051* C 26 s( 35.62%)p 1.81( 64.31%)d 0.00( 0.06%) 0.0000 0.5968 -0.0072 -0.0012 -0.3614 -0.0321 -0.2086 -0.0185 -0.6838 0.0045 0.0066 0.0137 0.0079 0.0038 0.0183 ( 50.28%) -0.7091* C 27 s( 35.00%)p 1.85( 64.93%)d 0.00( 0.07%) 0.0000 0.5916 -0.0087 -0.0005 0.3345 -0.0183 0.1931 -0.0106 0.7062 0.0305 0.0086 0.0164 0.0094 0.0050 0.0148 103. (0.29394) BD*( 2) C 26- C 27 ( 49.78%) 0.7055* C 26 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.4998 -0.0055 -0.8658 0.0096 0.0000 0.0000 -0.0014 -0.0110 0.0191 0.0024 0.0000 ( 50.22%) -0.7087* C 27 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.4998 -0.0049 -0.8658 0.0085 0.0000 0.0000 -0.0105 0.0045 -0.0079 0.0182 0.0000 104. (0.01091) BD*( 1) C 26- H 33 ( 36.65%) 0.6054* C 26 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 -0.5434 -0.0143 -0.0010 0.3608 -0.0055 0.2083 -0.0032 -0.7280 0.0171 -0.0066 0.0158 0.0091 -0.0038 -0.0180 ( 63.35%) -0.7960* H 33 s(100.00%) -1.0000 -0.0016 105. (0.01371) BD*( 1) C 27- C 28 ( 50.28%) 0.7091* C 27 s( 35.00%)p 1.85( 64.93%)d 0.00( 0.07%) 0.0000 -0.5916 0.0087 0.0005 -0.3345 0.0183 -0.1931 0.0106 0.7062 0.0305 -0.0086 0.0164 0.0094 -0.0050 -0.0148 ( 49.72%) -0.7051* C 28 s( 35.62%)p 1.81( 64.31%)d 0.00( 0.06%) 0.0000 -0.5968 0.0072 0.0012 0.3614 0.0321 0.2086 0.0185 -0.6838 0.0045 -0.0066 0.0137 0.0079 -0.0038 -0.0183 106. (0.01112) BD*( 1) C 27- H 32 ( 36.65%) 0.6054* C 27 s( 29.92%)p 2.34( 70.01%)d 0.00( 0.07%) 0.0000 -0.5468 -0.0137 -0.0007 0.7244 -0.0150 0.4183 -0.0087 0.0000 0.0000 -0.0210 0.0000 0.0000 -0.0121 0.0110 ( 63.35%) -0.7959* H 32 s(100.00%) -1.0000 -0.0016 107. (0.01309) BD*( 1) C 28- C 29 ( 51.03%) 0.7144* C 28 s( 34.77%)p 1.87( 65.16%)d 0.00( 0.07%) 0.0000 -0.5895 0.0110 0.0000 -0.6981 -0.0141 -0.4031 -0.0081 0.0220 0.0320 -0.0212 -0.0017 -0.0010 -0.0122 0.0095 ( 48.97%) -0.6998* C 29 s( 36.29%)p 1.75( 63.65%)d 0.00( 0.06%) 0.0000 -0.6023 0.0094 0.0008 0.6902 0.0116 0.3985 0.0067 0.0092 0.0338 -0.0196 0.0030 0.0017 -0.0113 0.0078 108. (0.31699) BD*( 2) C 28- C 29 ( 52.01%) 0.7212* C 28 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 -0.4999 0.0029 0.8658 -0.0050 0.0000 0.0000 0.0097 -0.0060 0.0104 -0.0168 0.0000 ( 47.99%) -0.6927* C 29 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 -0.4999 0.0034 0.8658 -0.0059 0.0000 0.0000 -0.0080 -0.0061 0.0105 0.0138 0.0000 109. (0.01091) BD*( 1) C 28- H 31 ( 36.65%) 0.6054* C 28 s( 29.55%)p 2.38( 70.38%)d 0.00( 0.07%) 0.0000 -0.5434 -0.0143 -0.0010 0.3608 -0.0055 0.2083 -0.0032 0.7280 -0.0171 -0.0066 -0.0158 -0.0091 -0.0038 -0.0180 ( 63.35%) -0.7960* H 31 s(100.00%) -1.0000 -0.0016 110. (0.01126) BD*( 1) C 29- H 30 ( 37.25%) 0.6103* C 29 s( 30.07%)p 2.32( 69.86%)d 0.00( 0.07%) 0.0000 -0.5482 -0.0135 -0.0016 -0.3662 0.0180 -0.2114 0.0104 0.7206 -0.0034 -0.0077 0.0170 0.0098 -0.0044 -0.0168 ( 62.75%) -0.7921* H 30 s(100.00%) -1.0000 -0.0017 111. (0.00158) RY ( 1) C 1 s( 0.00%)p 1.00( 50.75%)d 0.97( 49.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0092 0.7123 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7018 0.0000 112. (0.00158) RY ( 2) C 1 s( 0.00%)p 1.00( 50.75%)d 0.97( 49.25%) 0.0000 0.0000 0.0000 0.0000 -0.0092 0.7123 0.0000 0.0000 0.0000 0.0000 -0.7018 0.0000 0.0000 0.0000 0.0000 113. (0.00061) RY ( 3) C 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1292 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 114. (0.00059) RY ( 4) C 1 s( 0.00%)p 1.00( 49.32%)d 1.03( 50.68%) 0.0000 0.0000 0.0000 0.0000 0.0265 0.7018 0.0000 0.0000 0.0000 0.0000 0.7119 0.0000 0.0000 0.0000 0.0000 115. (0.00059) RY ( 5) C 1 s( 0.00%)p 1.00( 49.32%)d 1.03( 50.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0265 0.7018 0.0000 0.0000 0.0000 0.0000 0.0000 0.7119 0.0000 116. (0.00046) RY ( 6) C 1 s( 96.14%)p 0.00( 0.00%)d 0.04( 3.86%) 0.0000 -0.0031 0.9805 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1964 117. (0.00040) RY ( 7) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 118. (0.00040) RY ( 8) C 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 119. (0.00003) RY ( 9) C 1 s( 92.37%)p 0.00( 0.00%)d 0.08( 7.63%) 120. (0.00002) RY (10) C 1 s( 11.54%)p 0.00( 0.00%)d 7.67( 88.46%) 121. (0.00484) RY ( 1) C 2 s( 3.34%)p26.41( 88.26%)d 2.51( 8.40%) 0.0000 0.0082 0.1806 0.0271 0.0000 0.0000 -0.0191 -0.9393 0.0000 0.0000 0.0000 0.0000 0.0000 0.1797 0.2274 122. (0.00420) RY ( 2) C 2 s( 0.00%)p 1.00( 97.97%)d 0.02( 2.03%) 0.0000 0.0000 0.0000 0.0000 0.0059 0.9898 0.0000 0.0000 0.0000 0.0000 -0.1423 -0.0070 0.0000 0.0000 0.0000 123. (0.00178) RY ( 3) C 2 s( 0.00%)p 1.00( 94.41%)d 0.06( 5.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0091 0.9716 0.0000 0.0000 -0.2365 0.0000 0.0000 124. (0.00093) RY ( 4) C 2 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 -0.0117 0.0106 0.0000 0.0000 0.0000 0.0000 0.0243 0.9996 0.0000 0.0000 0.0000 125. (0.00050) RY ( 5) C 2 s( 92.69%)p 0.03( 2.43%)d 0.05( 4.88%) 0.0000 -0.0054 0.9592 -0.0821 0.0000 0.0000 0.0059 0.1559 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2125 0.0603 126. (0.00016) RY ( 6) C 2 s( 0.00%)p 1.00( 5.61%)d16.83( 94.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0157 0.2363 0.0000 0.0000 0.9716 0.0000 0.0000 127. (0.00014) RY ( 7) C 2 s( 0.00%)p 1.00( 2.03%)d48.35( 97.97%) 0.0000 0.0000 0.0000 0.0000 -0.0085 0.1421 0.0000 0.0000 0.0000 0.0000 0.9895 -0.0257 0.0000 0.0000 0.0000 128. (0.00007) RY ( 8) C 2 s( 86.94%)p 0.01( 1.25%)d 0.14( 11.81%) 129. (0.00003) RY ( 9) C 2 s( 12.22%)p 0.45( 5.49%)d 6.73( 82.29%) 130. (0.00001) RY (10) C 2 s( 4.89%)p 0.54( 2.63%)d18.93( 92.48%) 131. (0.00455) RY ( 1) C 3 s( 0.62%)p99.99( 92.67%)d10.79( 6.71%) 0.0000 0.0095 0.0768 -0.0151 0.0000 0.0000 0.0186 0.5802 -0.0263 -0.7675 0.0000 0.0000 -0.2233 0.0534 0.1201 132. (0.00206) RY ( 2) C 3 s( 1.30%)p73.38( 95.65%)d 2.34( 3.05%) 0.0000 -0.0166 0.1051 -0.0413 0.0000 0.0000 -0.0203 0.7811 -0.0190 0.5878 0.0000 0.0000 0.1203 0.0766 0.1007 133. (0.00095) RY ( 3) C 3 s( 0.00%)p 1.00( 48.22%)d 1.07( 51.78%) 0.0000 0.0000 0.0000 0.0000 -0.0115 0.6943 0.0000 0.0000 0.0000 0.0000 -0.5639 -0.4470 0.0000 0.0000 0.0000 134. (0.00047) RY ( 4) C 3 s( 0.00%)p 1.00( 46.10%)d 1.17( 53.90%) 0.0000 0.0000 0.0000 0.0000 0.0047 0.6790 0.0000 0.0000 0.0000 0.0000 0.7193 0.1471 0.0000 0.0000 0.0000 135. (0.00021) RY ( 5) C 3 s( 96.29%)p 0.02( 2.38%)d 0.01( 1.33%) 0.0000 0.0057 0.9686 -0.1572 0.0000 0.0000 0.0117 -0.1526 -0.0120 0.0146 0.0000 0.0000 -0.0629 0.0923 0.0285 136. (0.00009) RY ( 6) C 3 s( 3.58%)p 1.03( 3.70%)d25.91( 92.72%) 137. (0.00004) RY ( 7) C 3 s( 74.14%)p 0.02( 1.66%)d 0.33( 24.20%) 138. (0.00001) RY ( 8) C 3 s( 0.00%)p 1.00( 5.73%)d16.45( 94.27%) 139. (0.00001) RY ( 9) C 3 s( 22.09%)p 0.18( 4.03%)d 3.34( 73.88%) 140. (0.00000) RY (10) C 3 s( 2.06%)p 0.02( 0.04%)d47.51( 97.90%) 141. (0.00490) RY ( 1) C 4 s( 0.23%)p99.99( 92.95%)d29.14( 6.81%) 0.0000 -0.0132 0.0437 -0.0161 0.0000 0.0000 0.0180 0.4407 0.0310 0.8568 0.0000 0.0000 -0.2250 -0.0422 -0.1253 142. (0.00242) RY ( 2) C 4 s( 0.12%)p99.99( 98.80%)d 8.69( 1.08%) 0.0000 -0.0021 0.0348 -0.0048 0.0000 0.0000 -0.0350 0.8791 0.0187 -0.4621 0.0000 0.0000 0.0269 -0.0497 -0.0870 143. (0.00066) RY ( 3) C 4 s( 0.00%)p 1.00( 19.60%)d 4.10( 80.40%) 0.0000 0.0000 0.0000 0.0000 -0.0115 -0.4426 0.0000 0.0000 0.0000 0.0000 0.8003 -0.4043 0.0000 0.0000 0.0000 144. (0.00034) RY ( 4) C 4 s( 0.00%)p 1.00( 70.65%)d 0.42( 29.35%) 0.0000 0.0000 0.0000 0.0000 -0.0011 0.8405 0.0000 0.0000 0.0000 0.0000 0.2132 -0.4981 0.0000 0.0000 0.0000 145. (0.00017) RY ( 5) C 4 s( 67.55%)p 0.00( 0.17%)d 0.48( 32.28%) 0.0000 0.0029 0.8006 -0.1858 0.0000 0.0000 -0.0250 0.0197 -0.0068 -0.0254 0.0000 0.0000 -0.1955 0.2945 0.4448 146. (0.00009) RY ( 6) C 4 s( 31.95%)p 0.04( 1.28%)d 2.09( 66.77%) 147. (0.00004) RY ( 7) C 4 s( 94.92%)p 0.00( 0.08%)d 0.05( 5.01%) 148. (0.00000) RY ( 8) C 4 s( 0.94%)p 6.79( 6.41%)d98.06( 92.64%) 149. (0.00000) RY ( 9) C 4 s( 0.00%)p 1.00( 9.80%)d 9.20( 90.20%) 150. (0.00000) RY (10) C 4 s( 4.34%)p 0.10( 0.44%)d21.92( 95.21%) 151. (0.00468) RY ( 1) C 5 s( 0.23%)p99.99( 92.47%)d32.39( 7.31%) 0.0000 -0.0134 0.0418 -0.0180 0.0000 0.0000 0.0355 0.9610 0.0000 0.0000 0.0000 0.0000 0.0000 0.1571 0.2199 152. (0.00220) RY ( 2) C 5 s( 0.00%)p 1.00( 99.00%)d 0.01( 1.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0403 0.9942 0.0000 0.0000 0.0998 0.0000 0.0000 153. (0.00056) RY ( 3) C 5 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 0.0000 0.0000 0.0000 0.0000 -0.0088 0.0988 0.0000 0.0000 0.0000 0.0000 -0.0333 0.9945 0.0000 0.0000 0.0000 154. (0.00035) RY ( 4) C 5 s( 0.00%)p 1.00( 88.77%)d 0.13( 11.23%) 0.0000 0.0000 0.0000 0.0000 0.0035 0.9422 0.0000 0.0000 0.0000 0.0000 -0.3185 -0.1043 0.0000 0.0000 0.0000 155. (0.00012) RY ( 5) C 5 s( 0.00%)p 1.00( 1.07%)d92.64( 98.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0309 -0.0986 0.0000 0.0000 0.9946 0.0000 0.0000 156. (0.00009) RY ( 6) C 5 s( 97.53%)p 0.00( 0.09%)d 0.02( 2.39%) 157. (0.00004) RY ( 7) C 5 s( 95.83%)p 0.00( 0.15%)d 0.04( 4.03%) 158. (0.00000) RY ( 8) C 5 s( 1.33%)p 5.09( 6.75%)d69.37( 91.93%) 159. (0.00000) RY ( 9) C 5 s( 0.00%)p 1.00( 10.30%)d 8.71( 89.70%) 160. (0.00000) RY (10) C 5 s( 5.17%)p 0.12( 0.62%)d18.24( 94.22%) 161. (0.00490) RY ( 1) C 6 s( 0.23%)p99.99( 92.95%)d29.14( 6.81%) 0.0000 -0.0132 0.0437 -0.0161 0.0000 0.0000 0.0180 0.4407 -0.0310 -0.8568 0.0000 0.0000 0.2250 -0.0422 -0.1253 162. (0.00242) RY ( 2) C 6 s( 0.12%)p99.99( 98.80%)d 8.69( 1.08%) 0.0000 -0.0021 0.0348 -0.0048 0.0000 0.0000 -0.0350 0.8791 -0.0187 0.4621 0.0000 0.0000 -0.0269 -0.0497 -0.0870 163. (0.00072) RY ( 3) C 6 s( 0.00%)p 1.00( 26.83%)d 2.73( 73.17%) 0.0000 0.0000 0.0000 0.0000 0.0078 -0.5179 0.0000 0.0000 0.0000 0.0000 0.7776 0.3565 0.0000 0.0000 0.0000 164. (0.00032) RY ( 4) C 6 s( 0.00%)p 1.00( 63.42%)d 0.58( 36.58%) 0.0000 0.0000 0.0000 0.0000 0.0037 0.7964 0.0000 0.0000 0.0000 0.0000 0.2861 0.5328 0.0000 0.0000 0.0000 165. (0.00017) RY ( 5) C 6 s( 67.55%)p 0.00( 0.17%)d 0.48( 32.28%) 0.0000 0.0029 0.8006 -0.1858 0.0000 0.0000 -0.0250 0.0197 0.0068 0.0254 0.0000 0.0000 0.1955 0.2945 0.4448 166. (0.00009) RY ( 6) C 6 s( 31.95%)p 0.04( 1.28%)d 2.09( 66.77%) 167. (0.00004) RY ( 7) C 6 s( 94.92%)p 0.00( 0.08%)d 0.05( 5.01%) 168. (0.00000) RY ( 8) C 6 s( 0.94%)p 6.79( 6.41%)d98.06( 92.64%) 169. (0.00000) RY ( 9) C 6 s( 0.00%)p 1.00( 9.80%)d 9.20( 90.20%) 170. (0.00000) RY (10) C 6 s( 4.34%)p 0.10( 0.44%)d21.92( 95.21%) 171. (0.00455) RY ( 1) C 7 s( 0.62%)p99.99( 92.67%)d10.79( 6.71%) 0.0000 0.0095 0.0768 -0.0151 0.0000 0.0000 0.0186 0.5802 0.0263 0.7675 0.0000 0.0000 0.2233 0.0534 0.1201 172. (0.00206) RY ( 2) C 7 s( 1.30%)p73.38( 95.65%)d 2.34( 3.05%) 0.0000 -0.0166 0.1051 -0.0413 0.0000 0.0000 -0.0203 0.7811 0.0190 -0.5878 0.0000 0.0000 -0.1203 0.0766 0.1007 173. (0.00082) RY ( 3) C 7 s( 0.00%)p 1.00( 45.40%)d 1.20( 54.60%) 0.0000 0.0000 0.0000 0.0000 0.0085 0.6738 0.0000 0.0000 0.0000 0.0000 -0.5874 0.4482 0.0000 0.0000 0.0000 174. (0.00051) RY ( 4) C 7 s( 0.00%)p 1.00( 48.95%)d 1.04( 51.05%) 0.0000 0.0000 0.0000 0.0000 -0.0049 0.6996 0.0000 0.0000 0.0000 0.0000 0.7024 -0.1311 0.0000 0.0000 0.0000 175. (0.00021) RY ( 5) C 7 s( 96.29%)p 0.02( 2.38%)d 0.01( 1.33%) 0.0000 0.0057 0.9686 -0.1572 0.0000 0.0000 0.0117 -0.1526 0.0120 -0.0146 0.0000 0.0000 0.0629 0.0923 0.0285 176. (0.00009) RY ( 6) C 7 s( 3.58%)p 1.03( 3.70%)d25.91( 92.72%) 177. (0.00004) RY ( 7) C 7 s( 74.14%)p 0.02( 1.66%)d 0.33( 24.20%) 178. (0.00001) RY ( 8) C 7 s( 0.00%)p 1.00( 5.69%)d16.59( 94.31%) 179. (0.00001) RY ( 9) C 7 s( 22.09%)p 0.18( 4.03%)d 3.34( 73.88%) 180. (0.00000) RY (10) C 7 s( 2.06%)p 0.02( 0.04%)d47.51( 97.90%) 181. (0.00083) RY ( 1) H 8 s(100.00%) -0.0017 1.0000 182. (0.00066) RY ( 1) H 9 s(100.00%) -0.0016 1.0000 183. (0.00063) RY ( 1) H 10 s(100.00%) -0.0016 1.0000 184. (0.00066) RY ( 1) H 11 s(100.00%) -0.0016 1.0000 185. (0.00083) RY ( 1) H 12 s(100.00%) -0.0017 1.0000 186. (0.00484) RY ( 1) C 13 s( 3.34%)p26.41( 88.26%)d 2.51( 8.40%) 0.0000 0.0082 0.1806 0.0271 -0.0166 -0.8134 0.0096 0.4696 0.0000 0.0000 0.1556 0.0000 0.0000 -0.0898 0.2274 187. (0.00420) RY ( 2) C 13 s( 0.00%)p 1.00( 97.97%)d 0.02( 2.03%) 0.0000 0.0000 0.0000 0.0000 0.0029 0.4949 0.0051 0.8572 0.0000 0.0000 -0.0711 -0.0035 -0.0061 -0.1232 0.0000 188. (0.00178) RY ( 3) C 13 s( 0.00%)p 1.00( 94.41%)d 0.06( 5.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0091 0.9716 0.0000 -0.2048 0.1182 0.0000 0.0000 189. (0.00093) RY ( 4) C 13 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 -0.0058 0.0053 -0.0101 0.0092 0.0000 0.0000 0.0122 0.4998 0.8657 0.0211 0.0000 190. (0.00050) RY ( 5) C 13 s( 92.69%)p 0.03( 2.43%)d 0.05( 4.88%) 0.0000 -0.0054 0.9592 -0.0821 0.0051 0.1350 -0.0029 -0.0779 0.0000 0.0000 -0.1840 0.0000 0.0000 0.1062 0.0603 191. (0.00016) RY ( 6) C 13 s( 0.00%)p 1.00( 5.61%)d16.83( 94.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0157 0.2363 0.0000 0.8414 -0.4858 0.0000 0.0000 192. (0.00014) RY ( 7) C 13 s( 0.00%)p 1.00( 2.03%)d48.35( 97.97%) 0.0000 0.0000 0.0000 0.0000 -0.0043 0.0710 -0.0074 0.1231 0.0000 0.0000 0.4947 -0.0128 -0.0222 0.8569 0.0000 193. (0.00007) RY ( 8) C 13 s( 86.94%)p 0.01( 1.25%)d 0.14( 11.81%) 194. (0.00003) RY ( 9) C 13 s( 12.22%)p 0.45( 5.49%)d 6.73( 82.29%) 195. (0.00001) RY (10) C 13 s( 4.89%)p 0.54( 2.63%)d18.93( 92.48%) 196. (0.00455) RY ( 1) C 14 s( 0.62%)p99.99( 92.67%)d10.79( 6.71%) 0.0000 0.0095 0.0768 -0.0151 0.0161 0.5024 -0.0093 -0.2901 -0.0263 -0.7675 0.0462 -0.1934 0.1116 -0.0267 0.1201 197. (0.00206) RY ( 2) C 14 s( 1.30%)p73.38( 95.65%)d 2.34( 3.05%) 0.0000 -0.0166 0.1051 -0.0413 -0.0176 0.6765 0.0102 -0.3906 -0.0190 0.5878 0.0663 0.1042 -0.0601 -0.0383 0.1007 198. (0.00095) RY ( 3) C 14 s( 0.00%)p 1.00( 48.22%)d 1.07( 51.78%) 0.0000 0.0000 0.0000 0.0000 -0.0058 0.3471 -0.0100 0.6013 0.0000 0.0000 -0.2819 -0.2235 -0.3872 -0.4883 0.0000 199. (0.00047) RY ( 4) C 14 s( 0.00%)p 1.00( 46.10%)d 1.17( 53.90%) 0.0000 0.0000 0.0000 0.0000 0.0023 0.3395 0.0040 0.5880 0.0000 0.0000 0.3596 0.0736 0.1274 0.6229 0.0000 200. (0.00021) RY ( 5) C 14 s( 96.29%)p 0.02( 2.38%)d 0.01( 1.33%) 0.0000 0.0057 0.9686 -0.1572 0.0101 -0.1322 -0.0058 0.0763 -0.0120 0.0146 0.0800 -0.0545 0.0315 -0.0462 0.0285 201. (0.00009) RY ( 6) C 14 s( 3.58%)p 1.03( 3.70%)d25.91( 92.72%) 202. (0.00004) RY ( 7) C 14 s( 74.14%)p 0.02( 1.66%)d 0.33( 24.20%) 203. (0.00001) RY ( 8) C 14 s( 0.00%)p 1.00( 5.73%)d16.45( 94.27%) 204. (0.00001) RY ( 9) C 14 s( 22.09%)p 0.18( 4.03%)d 3.34( 73.88%) 205. (0.00000) RY (10) C 14 s( 2.06%)p 0.02( 0.04%)d47.51( 97.90%) 206. (0.00490) RY ( 1) C 15 s( 0.23%)p99.99( 92.95%)d29.14( 6.81%) 0.0000 -0.0132 0.0437 -0.0161 0.0156 0.3817 -0.0090 -0.2204 0.0310 0.8568 -0.0365 -0.1949 0.1125 0.0211 -0.1253 207. (0.00242) RY ( 2) C 15 s( 0.12%)p99.99( 98.80%)d 8.69( 1.08%) 0.0000 -0.0021 0.0348 -0.0048 -0.0303 0.7613 0.0175 -0.4396 0.0187 -0.4621 -0.0431 0.0233 -0.0135 0.0249 -0.0870 208. (0.00066) RY ( 3) C 15 s( 0.00%)p 1.00( 19.60%)d 4.10( 80.40%) 0.0000 0.0000 0.0000 0.0000 -0.0058 -0.2213 -0.0100 -0.3833 0.0000 0.0000 0.4002 -0.2021 -0.3501 0.6931 0.0000 209. (0.00034) RY ( 4) C 15 s( 0.00%)p 1.00( 70.65%)d 0.42( 29.35%) 0.0000 0.0000 0.0000 0.0000 -0.0005 0.4203 -0.0009 0.7279 0.0000 0.0000 0.1066 -0.2490 -0.4313 0.1846 0.0000 210. (0.00017) RY ( 5) C 15 s( 67.55%)p 0.00( 0.17%)d 0.48( 32.28%) 0.0000 0.0029 0.8006 -0.1858 -0.0217 0.0171 0.0125 -0.0099 -0.0068 -0.0254 0.2550 -0.1693 0.0977 -0.1472 0.4448 211. (0.00009) RY ( 6) C 15 s( 31.95%)p 0.04( 1.28%)d 2.09( 66.77%) 212. (0.00004) RY ( 7) C 15 s( 94.92%)p 0.00( 0.08%)d 0.05( 5.01%) 213. (0.00000) RY ( 8) C 15 s( 0.94%)p 6.79( 6.41%)d98.06( 92.64%) 214. (0.00000) RY ( 9) C 15 s( 0.00%)p 1.00( 9.80%)d 9.20( 90.20%) 215. (0.00000) RY (10) C 15 s( 4.34%)p 0.10( 0.44%)d21.92( 95.21%) 216. (0.00468) RY ( 1) C 16 s( 0.23%)p99.99( 92.47%)d32.39( 7.31%) 0.0000 -0.0134 0.0418 -0.0180 0.0308 0.8322 -0.0178 -0.4805 0.0000 0.0000 0.1360 0.0000 0.0000 -0.0785 0.2199 217. (0.00220) RY ( 2) C 16 s( 0.00%)p 1.00( 99.00%)d 0.01( 1.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0403 0.9942 0.0000 0.0865 -0.0499 0.0000 0.0000 218. (0.00056) RY ( 3) C 16 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 0.0000 0.0000 0.0000 0.0000 -0.0044 0.0494 -0.0076 0.0856 0.0000 0.0000 -0.0167 0.4973 0.8613 -0.0289 0.0000 219. (0.00035) RY ( 4) C 16 s( 0.00%)p 1.00( 88.77%)d 0.13( 11.23%) 0.0000 0.0000 0.0000 0.0000 0.0017 0.4711 0.0030 0.8159 0.0000 0.0000 -0.1593 -0.0521 -0.0903 -0.2758 0.0000 220. (0.00012) RY ( 5) C 16 s( 0.00%)p 1.00( 1.07%)d92.64( 98.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0309 -0.0986 0.0000 0.8614 -0.4973 0.0000 0.0000 221. (0.00009) RY ( 6) C 16 s( 97.53%)p 0.00( 0.09%)d 0.02( 2.39%) 222. (0.00004) RY ( 7) C 16 s( 95.83%)p 0.00( 0.15%)d 0.04( 4.03%) 223. (0.00000) RY ( 8) C 16 s( 1.33%)p 5.09( 6.75%)d69.37( 91.93%) 224. (0.00000) RY ( 9) C 16 s( 0.00%)p 1.00( 10.30%)d 8.71( 89.70%) 225. (0.00000) RY (10) C 16 s( 5.17%)p 0.12( 0.62%)d18.24( 94.22%) 226. (0.00490) RY ( 1) C 17 s( 0.23%)p99.99( 92.95%)d29.14( 6.81%) 0.0000 -0.0132 0.0437 -0.0161 0.0156 0.3817 -0.0090 -0.2204 -0.0310 -0.8568 -0.0365 0.1949 -0.1125 0.0211 -0.1253 227. (0.00242) RY ( 2) C 17 s( 0.12%)p99.99( 98.80%)d 8.69( 1.08%) 0.0000 -0.0021 0.0348 -0.0048 -0.0303 0.7613 0.0175 -0.4396 -0.0187 0.4621 -0.0431 -0.0233 0.0135 0.0249 -0.0870 228. (0.00072) RY ( 3) C 17 s( 0.00%)p 1.00( 26.83%)d 2.73( 73.17%) 0.0000 0.0000 0.0000 0.0000 0.0039 -0.2590 0.0067 -0.4485 0.0000 0.0000 0.3888 0.1782 0.3087 0.6734 0.0000 229. (0.00032) RY ( 4) C 17 s( 0.00%)p 1.00( 63.42%)d 0.58( 36.58%) 0.0000 0.0000 0.0000 0.0000 0.0019 0.3982 0.0032 0.6897 0.0000 0.0000 0.1431 0.2664 0.4615 0.2478 0.0000 230. (0.00017) RY ( 5) C 17 s( 67.55%)p 0.00( 0.17%)d 0.48( 32.28%) 0.0000 0.0029 0.8006 -0.1858 -0.0217 0.0171 0.0125 -0.0099 0.0068 0.0254 0.2550 0.1693 -0.0977 -0.1472 0.4448 231. (0.00009) RY ( 6) C 17 s( 31.95%)p 0.04( 1.28%)d 2.09( 66.77%) 232. (0.00004) RY ( 7) C 17 s( 94.92%)p 0.00( 0.08%)d 0.05( 5.01%) 233. (0.00000) RY ( 8) C 17 s( 0.94%)p 6.79( 6.41%)d98.06( 92.64%) 234. (0.00000) RY ( 9) C 17 s( 0.00%)p 1.00( 9.80%)d 9.20( 90.20%) 235. (0.00000) RY (10) C 17 s( 4.34%)p 0.10( 0.44%)d21.92( 95.21%) 236. (0.00455) RY ( 1) C 18 s( 0.62%)p99.99( 92.67%)d10.79( 6.71%) 0.0000 0.0095 0.0768 -0.0151 0.0161 0.5024 -0.0093 -0.2901 0.0263 0.7675 0.0462 0.1934 -0.1116 -0.0267 0.1201 237. (0.00206) RY ( 2) C 18 s( 1.30%)p73.38( 95.65%)d 2.34( 3.05%) 0.0000 -0.0166 0.1051 -0.0413 -0.0176 0.6765 0.0102 -0.3906 0.0190 -0.5878 0.0663 -0.1042 0.0601 -0.0383 0.1007 238. (0.00082) RY ( 3) C 18 s( 0.00%)p 1.00( 45.40%)d 1.20( 54.60%) 0.0000 0.0000 0.0000 0.0000 0.0043 0.3369 0.0074 0.5835 0.0000 0.0000 -0.2937 0.2241 0.3882 -0.5087 0.0000 239. (0.00051) RY ( 4) C 18 s( 0.00%)p 1.00( 48.95%)d 1.04( 51.05%) 0.0000 0.0000 0.0000 0.0000 -0.0024 0.3498 -0.0042 0.6059 0.0000 0.0000 0.3512 -0.0656 -0.1135 0.6083 0.0000 240. (0.00021) RY ( 5) C 18 s( 96.29%)p 0.02( 2.38%)d 0.01( 1.33%) 0.0000 0.0057 0.9686 -0.1572 0.0101 -0.1322 -0.0058 0.0763 0.0120 -0.0146 0.0800 0.0545 -0.0315 -0.0462 0.0285 241. (0.00009) RY ( 6) C 18 s( 3.58%)p 1.03( 3.70%)d25.91( 92.72%) 242. (0.00004) RY ( 7) C 18 s( 74.14%)p 0.02( 1.66%)d 0.33( 24.20%) 243. (0.00001) RY ( 8) C 18 s( 0.00%)p 1.00( 5.69%)d16.59( 94.31%) 244. (0.00001) RY ( 9) C 18 s( 22.09%)p 0.18( 4.03%)d 3.34( 73.88%) 245. (0.00000) RY (10) C 18 s( 2.06%)p 0.02( 0.04%)d47.51( 97.90%) 246. (0.00083) RY ( 1) H 19 s(100.00%) -0.0017 1.0000 247. (0.00066) RY ( 1) H 20 s(100.00%) -0.0016 1.0000 248. (0.00063) RY ( 1) H 21 s(100.00%) -0.0016 1.0000 249. (0.00066) RY ( 1) H 22 s(100.00%) -0.0016 1.0000 250. (0.00083) RY ( 1) H 23 s(100.00%) -0.0017 1.0000 251. (0.00484) RY ( 1) C 24 s( 3.34%)p26.41( 88.26%)d 2.51( 8.40%) 0.0000 0.0082 0.1806 0.0271 0.0166 0.8134 0.0096 0.4696 0.0000 0.0000 -0.1556 0.0000 0.0000 -0.0898 0.2274 252. (0.00420) RY ( 2) C 24 s( 0.00%)p 1.00( 97.97%)d 0.02( 2.03%) 0.0000 0.0000 0.0000 0.0000 -0.0029 -0.4949 0.0051 0.8572 0.0000 0.0000 0.0711 0.0035 -0.0061 -0.1232 0.0000 253. (0.00178) RY ( 3) C 24 s( 0.00%)p 1.00( 94.41%)d 0.06( 5.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0091 0.9716 0.0000 0.2048 0.1182 0.0000 0.0000 254. (0.00093) RY ( 4) C 24 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0058 -0.0053 -0.0101 0.0092 0.0000 0.0000 -0.0122 -0.4998 0.8657 0.0211 0.0000 255. (0.00050) RY ( 5) C 24 s( 92.69%)p 0.03( 2.43%)d 0.05( 4.88%) 0.0000 -0.0054 0.9592 -0.0821 -0.0051 -0.1350 -0.0029 -0.0779 0.0000 0.0000 0.1840 0.0000 0.0000 0.1062 0.0603 256. (0.00016) RY ( 6) C 24 s( 0.00%)p 1.00( 5.61%)d16.83( 94.39%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0157 -0.2363 0.0000 0.8414 0.4858 0.0000 0.0000 257. (0.00014) RY ( 7) C 24 s( 0.00%)p 1.00( 2.03%)d48.35( 97.97%) 0.0000 0.0000 0.0000 0.0000 0.0043 -0.0710 -0.0074 0.1231 0.0000 0.0000 -0.4947 0.0128 -0.0222 0.8569 0.0000 258. (0.00007) RY ( 8) C 24 s( 86.94%)p 0.01( 1.25%)d 0.14( 11.81%) 259. (0.00003) RY ( 9) C 24 s( 12.22%)p 0.45( 5.49%)d 6.73( 82.29%) 260. (0.00001) RY (10) C 24 s( 4.89%)p 0.54( 2.63%)d18.93( 92.48%) 261. (0.00455) RY ( 1) C 25 s( 0.62%)p99.99( 92.67%)d10.79( 6.71%) 0.0000 0.0095 0.0768 -0.0151 -0.0161 -0.5024 -0.0093 -0.2901 -0.0263 -0.7675 -0.0462 0.1934 0.1116 -0.0267 0.1201 262. (0.00206) RY ( 2) C 25 s( 1.30%)p73.38( 95.65%)d 2.34( 3.05%) 0.0000 -0.0166 0.1051 -0.0413 0.0176 -0.6765 0.0102 -0.3906 -0.0190 0.5878 -0.0663 -0.1042 -0.0601 -0.0383 0.1007 263. (0.00095) RY ( 3) C 25 s( 0.00%)p 1.00( 48.22%)d 1.07( 51.78%) 0.0000 0.0000 0.0000 0.0000 0.0058 -0.3471 -0.0100 0.6013 0.0000 0.0000 0.2819 0.2235 -0.3872 -0.4883 0.0000 264. (0.00047) RY ( 4) C 25 s( 0.00%)p 1.00( 46.10%)d 1.17( 53.90%) 0.0000 0.0000 0.0000 0.0000 -0.0023 -0.3395 0.0040 0.5880 0.0000 0.0000 -0.3596 -0.0736 0.1274 0.6229 0.0000 265. (0.00021) RY ( 5) C 25 s( 96.29%)p 0.02( 2.38%)d 0.01( 1.33%) 0.0000 0.0057 0.9686 -0.1572 -0.0101 0.1322 -0.0058 0.0763 -0.0120 0.0146 -0.0800 0.0545 0.0315 -0.0462 0.0285 266. (0.00009) RY ( 6) C 25 s( 3.58%)p 1.03( 3.70%)d25.91( 92.72%) 267. (0.00004) RY ( 7) C 25 s( 74.14%)p 0.02( 1.66%)d 0.33( 24.20%) 268. (0.00001) RY ( 8) C 25 s( 0.00%)p 1.00( 5.73%)d16.45( 94.27%) 269. (0.00001) RY ( 9) C 25 s( 22.09%)p 0.18( 4.03%)d 3.34( 73.88%) 270. (0.00000) RY (10) C 25 s( 2.06%)p 0.02( 0.04%)d47.51( 97.90%) 271. (0.00490) RY ( 1) C 26 s( 0.23%)p99.99( 92.95%)d29.14( 6.81%) 0.0000 -0.0132 0.0437 -0.0161 -0.0156 -0.3817 -0.0090 -0.2204 0.0310 0.8568 0.0365 0.1949 0.1125 0.0211 -0.1253 272. (0.00242) RY ( 2) C 26 s( 0.12%)p99.99( 98.80%)d 8.69( 1.08%) 0.0000 -0.0021 0.0348 -0.0048 0.0303 -0.7613 0.0175 -0.4396 0.0187 -0.4621 0.0431 -0.0233 -0.0135 0.0249 -0.0870 273. (0.00066) RY ( 3) C 26 s( 0.00%)p 1.00( 19.60%)d 4.10( 80.40%) 0.0000 0.0000 0.0000 0.0000 0.0058 0.2213 -0.0100 -0.3833 0.0000 0.0000 -0.4002 0.2021 -0.3501 0.6931 0.0000 274. (0.00034) RY ( 4) C 26 s( 0.00%)p 1.00( 70.65%)d 0.42( 29.35%) 0.0000 0.0000 0.0000 0.0000 0.0005 -0.4203 -0.0009 0.7279 0.0000 0.0000 -0.1066 0.2490 -0.4313 0.1846 0.0000 275. (0.00017) RY ( 5) C 26 s( 67.55%)p 0.00( 0.17%)d 0.48( 32.28%) 0.0000 0.0029 0.8006 -0.1858 0.0217 -0.0171 0.0125 -0.0099 -0.0068 -0.0254 -0.2550 0.1693 0.0977 -0.1472 0.4448 276. (0.00009) RY ( 6) C 26 s( 31.95%)p 0.04( 1.28%)d 2.09( 66.77%) 277. (0.00004) RY ( 7) C 26 s( 94.92%)p 0.00( 0.08%)d 0.05( 5.01%) 278. (0.00000) RY ( 8) C 26 s( 0.94%)p 6.79( 6.41%)d98.06( 92.64%) 279. (0.00000) RY ( 9) C 26 s( 0.00%)p 1.00( 9.80%)d 9.20( 90.20%) 280. (0.00000) RY (10) C 26 s( 4.34%)p 0.10( 0.44%)d21.92( 95.21%) 281. (0.00468) RY ( 1) C 27 s( 0.23%)p99.99( 92.47%)d32.39( 7.31%) 0.0000 -0.0134 0.0418 -0.0180 -0.0308 -0.8322 -0.0178 -0.4805 0.0000 0.0000 -0.1360 0.0000 0.0000 -0.0785 0.2199 282. (0.00220) RY ( 2) C 27 s( 0.00%)p 1.00( 99.00%)d 0.01( 1.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0403 0.9942 0.0000 -0.0865 -0.0499 0.0000 0.0000 283. (0.00056) RY ( 3) C 27 s( 0.00%)p 1.00( 0.98%)d99.99( 99.02%) 0.0000 0.0000 0.0000 0.0000 0.0044 -0.0494 -0.0076 0.0856 0.0000 0.0000 0.0167 -0.4973 0.8613 -0.0289 0.0000 284. (0.00035) RY ( 4) C 27 s( 0.00%)p 1.00( 88.77%)d 0.13( 11.23%) 0.0000 0.0000 0.0000 0.0000 -0.0017 -0.4711 0.0030 0.8159 0.0000 0.0000 0.1593 0.0521 -0.0903 -0.2758 0.0000 285. (0.00012) RY ( 5) C 27 s( 0.00%)p 1.00( 1.07%)d92.64( 98.93%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0309 0.0986 0.0000 0.8614 0.4973 0.0000 0.0000 286. (0.00009) RY ( 6) C 27 s( 97.53%)p 0.00( 0.09%)d 0.02( 2.39%) 287. (0.00004) RY ( 7) C 27 s( 95.83%)p 0.00( 0.15%)d 0.04( 4.03%) 288. (0.00000) RY ( 8) C 27 s( 1.33%)p 5.09( 6.75%)d69.37( 91.93%) 289. (0.00000) RY ( 9) C 27 s( 0.00%)p 1.00( 10.30%)d 8.71( 89.70%) 290. (0.00000) RY (10) C 27 s( 5.17%)p 0.12( 0.62%)d18.24( 94.22%) 291. (0.00490) RY ( 1) C 28 s( 0.23%)p99.99( 92.95%)d29.14( 6.81%) 0.0000 -0.0132 0.0437 -0.0161 -0.0156 -0.3817 -0.0090 -0.2204 -0.0310 -0.8568 0.0365 -0.1949 -0.1125 0.0211 -0.1253 292. (0.00242) RY ( 2) C 28 s( 0.12%)p99.99( 98.80%)d 8.69( 1.08%) 0.0000 -0.0021 0.0348 -0.0048 0.0303 -0.7613 0.0175 -0.4396 -0.0187 0.4621 0.0431 0.0233 0.0135 0.0249 -0.0870 293. (0.00072) RY ( 3) C 28 s( 0.00%)p 1.00( 26.83%)d 2.73( 73.17%) 0.0000 0.0000 0.0000 0.0000 -0.0039 0.2590 0.0067 -0.4485 0.0000 0.0000 -0.3888 -0.1782 0.3087 0.6734 0.0000 294. (0.00032) RY ( 4) C 28 s( 0.00%)p 1.00( 63.42%)d 0.58( 36.58%) 0.0000 0.0000 0.0000 0.0000 -0.0019 -0.3982 0.0032 0.6897 0.0000 0.0000 -0.1431 -0.2664 0.4615 0.2478 0.0000 295. (0.00017) RY ( 5) C 28 s( 67.55%)p 0.00( 0.17%)d 0.48( 32.28%) 0.0000 0.0029 0.8006 -0.1858 0.0217 -0.0171 0.0125 -0.0099 0.0068 0.0254 -0.2550 -0.1693 -0.0977 -0.1472 0.4448 296. (0.00009) RY ( 6) C 28 s( 31.95%)p 0.04( 1.28%)d 2.09( 66.77%) 297. (0.00004) RY ( 7) C 28 s( 94.92%)p 0.00( 0.08%)d 0.05( 5.01%) 298. (0.00000) RY ( 8) C 28 s( 0.94%)p 6.79( 6.41%)d98.06( 92.64%) 299. (0.00000) RY ( 9) C 28 s( 0.00%)p 1.00( 9.80%)d 9.20( 90.20%) 300. (0.00000) RY (10) C 28 s( 4.34%)p 0.10( 0.44%)d21.92( 95.21%) 301. (0.00455) RY ( 1) C 29 s( 0.62%)p99.99( 92.67%)d10.79( 6.71%) 0.0000 0.0095 0.0768 -0.0151 -0.0161 -0.5024 -0.0093 -0.2901 0.0263 0.7675 -0.0462 -0.1934 -0.1116 -0.0267 0.1201 302. (0.00206) RY ( 2) C 29 s( 1.30%)p73.38( 95.65%)d 2.34( 3.05%) 0.0000 -0.0166 0.1051 -0.0413 0.0176 -0.6765 0.0102 -0.3906 0.0190 -0.5878 -0.0663 0.1042 0.0601 -0.0383 0.1007 303. (0.00082) RY ( 3) C 29 s( 0.00%)p 1.00( 45.40%)d 1.20( 54.60%) 0.0000 0.0000 0.0000 0.0000 -0.0043 -0.3369 0.0074 0.5835 0.0000 0.0000 0.2937 -0.2241 0.3882 -0.5087 0.0000 304. (0.00051) RY ( 4) C 29 s( 0.00%)p 1.00( 48.95%)d 1.04( 51.05%) 0.0000 0.0000 0.0000 0.0000 0.0024 -0.3498 -0.0042 0.6059 0.0000 0.0000 -0.3512 0.0656 -0.1135 0.6083 0.0000 305. (0.00021) RY ( 5) C 29 s( 96.29%)p 0.02( 2.38%)d 0.01( 1.33%) 0.0000 0.0057 0.9686 -0.1572 -0.0101 0.1322 -0.0058 0.0763 0.0120 -0.0146 -0.0800 -0.0545 -0.0315 -0.0462 0.0285 306. (0.00009) RY ( 6) C 29 s( 3.58%)p 1.03( 3.70%)d25.91( 92.72%) 307. (0.00004) RY ( 7) C 29 s( 74.14%)p 0.02( 1.66%)d 0.33( 24.20%) 308. (0.00001) RY ( 8) C 29 s( 0.00%)p 1.00( 5.69%)d16.59( 94.31%) 309. (0.00001) RY ( 9) C 29 s( 22.09%)p 0.18( 4.03%)d 3.34( 73.88%) 310. (0.00000) RY (10) C 29 s( 2.06%)p 0.02( 0.04%)d47.51( 97.90%) 311. (0.00083) RY ( 1) H 30 s(100.00%) -0.0017 1.0000 312. (0.00066) RY ( 1) H 31 s(100.00%) -0.0016 1.0000 313. (0.00063) RY ( 1) H 32 s(100.00%) -0.0016 1.0000 314. (0.00066) RY ( 1) H 33 s(100.00%) -0.0016 1.0000 315. (0.00083) RY ( 1) H 34 s(100.00%) -0.0017 1.0000 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 =============================================================================== 23. BD ( 1) C 2- C 3 29.6 90.0 27.9 90.0 1.8 148.9 270.0 1.5 24. BD ( 2) C 2- C 3 29.6 90.0 89.5 0.4 89.4 90.8 359.8 89.2 25. BD ( 1) C 2- C 7 150.4 90.0 152.1 90.0 1.8 31.1 270.0 1.5 26. BD ( 1) C 3- C 4 90.7 90.0 89.3 90.0 1.3 88.1 270.0 1.2 28. BD ( 1) C 4- C 5 149.9 90.0 148.5 90.0 1.5 28.6 270.0 1.5 29. BD ( 2) C 4- C 5 149.9 90.0 90.7 0.0 89.4 89.6 359.3 89.3 31. BD ( 1) C 5- C 6 149.9 270.0 151.4 270.0 1.5 31.5 90.0 1.5 33. BD ( 1) C 6- C 7 90.7 270.0 91.9 270.0 1.2 90.7 90.0 1.3 34. BD ( 2) C 6- C 7 90.7 270.0 89.7 180.7 89.3 89.7 0.6 89.4 37. BD ( 1) C 13- C 14 29.6 330.0 27.9 330.0 1.8 148.9 150.0 1.5 38. BD ( 2) C 13- C 14 29.6 330.0 89.5 240.4 89.4 90.8 239.8 89.2 39. BD ( 1) C 13- C 18 150.4 330.0 152.1 330.0 1.8 31.1 150.0 1.5 40. BD ( 1) C 14- C 15 90.7 330.0 89.3 330.0 1.3 88.1 150.0 1.2 42. BD ( 1) C 15- C 16 149.9 330.0 148.5 330.0 1.5 28.6 150.0 1.5 43. BD ( 2) C 15- C 16 149.9 330.0 90.7 240.0 89.4 89.6 239.3 89.3 45. BD ( 1) C 16- C 17 149.9 150.0 151.4 150.0 1.5 31.5 330.0 1.5 47. BD ( 1) C 17- C 18 90.7 150.0 91.9 150.0 1.2 90.7 330.0 1.3 48. BD ( 2) C 17- C 18 90.7 150.0 89.7 239.3 89.3 89.7 59.4 89.4 51. BD ( 1) C 24- C 25 29.6 210.0 27.9 210.0 1.8 148.9 30.0 1.5 52. BD ( 2) C 24- C 25 29.6 210.0 89.5 299.6 89.4 90.8 119.8 89.2 53. BD ( 1) C 24- C 29 150.4 210.0 152.1 210.0 1.8 31.1 30.0 1.5 54. BD ( 1) C 25- C 26 90.7 210.0 89.3 210.0 1.3 88.1 30.0 1.2 56. BD ( 1) C 26- C 27 149.9 210.0 148.5 210.0 1.5 28.6 30.0 1.5 57. BD ( 2) C 26- C 27 149.9 210.0 90.7 300.0 89.4 89.6 119.3 89.3 59. BD ( 1) C 27- C 28 149.9 30.0 151.4 30.0 1.5 31.5 210.0 1.5 61. BD ( 1) C 28- C 29 90.7 30.0 91.9 30.0 1.2 90.7 210.0 1.3 62. BD ( 2) C 28- C 29 90.7 30.0 89.7 119.3 89.3 89.7 120.6 89.4 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 20. BD ( 1) C 1- C 2 67. BD*( 1) C 1- C 13 0.64 1.06 0.023 20. BD ( 1) C 1- C 2 68. BD*( 1) C 1- C 24 0.64 1.06 0.023 20. BD ( 1) C 1- C 2 69. BD*( 1) C 2- C 3 1.70 1.18 0.040 20. BD ( 1) C 1- C 2 71. BD*( 1) C 2- C 7 1.70 1.18 0.040 20. BD ( 1) C 1- C 2 72. BD*( 1) C 3- C 4 1.33 1.21 0.036 20. BD ( 1) C 1- C 2 79. BD*( 1) C 6- C 7 1.33 1.21 0.036 20. BD ( 1) C 1- C 2 84. BD*( 2) C 13- C 14 2.24 0.65 0.034 20. BD ( 1) C 1- C 2 98. BD*( 2) C 24- C 25 2.24 0.65 0.034 20. BD ( 1) C 1- C 2 131. RY ( 1) C 3 1.58 1.88 0.049 20. BD ( 1) C 1- C 2 171. RY ( 1) C 7 1.58 1.88 0.049 20. BD ( 1) C 1- C 2 187. RY ( 2) C 13 1.64 1.37 0.042 20. BD ( 1) C 1- C 2 252. RY ( 2) C 24 1.64 1.37 0.042 21. BD ( 1) C 1- C 13 66. BD*( 1) C 1- C 2 0.64 1.06 0.023 21. BD ( 1) C 1- C 13 68. BD*( 1) C 1- C 24 0.64 1.06 0.023 21. BD ( 1) C 1- C 13 70. BD*( 2) C 2- C 3 2.24 0.65 0.034 21. BD ( 1) C 1- C 13 83. BD*( 1) C 13- C 14 1.70 1.18 0.040 21. BD ( 1) C 1- C 13 85. BD*( 1) C 13- C 18 1.70 1.18 0.040 21. BD ( 1) C 1- C 13 86. BD*( 1) C 14- C 15 1.33 1.21 0.036 21. BD ( 1) C 1- C 13 93. BD*( 1) C 17- C 18 1.33 1.21 0.036 21. BD ( 1) C 1- C 13 98. BD*( 2) C 24- C 25 2.24 0.65 0.034 21. BD ( 1) C 1- C 13 122. RY ( 2) C 2 1.64 1.37 0.042 21. BD ( 1) C 1- C 13 196. RY ( 1) C 14 1.58 1.88 0.049 21. BD ( 1) C 1- C 13 236. RY ( 1) C 18 1.58 1.88 0.049 21. BD ( 1) C 1- C 13 252. RY ( 2) C 24 1.64 1.37 0.042 22. BD ( 1) C 1- C 24 66. BD*( 1) C 1- C 2 0.64 1.06 0.023 22. BD ( 1) C 1- C 24 67. BD*( 1) C 1- C 13 0.64 1.06 0.023 22. BD ( 1) C 1- C 24 70. BD*( 2) C 2- C 3 2.24 0.65 0.034 22. BD ( 1) C 1- C 24 84. BD*( 2) C 13- C 14 2.24 0.65 0.034 22. BD ( 1) C 1- C 24 97. BD*( 1) C 24- C 25 1.70 1.18 0.040 22. BD ( 1) C 1- C 24 99. BD*( 1) C 24- C 29 1.70 1.18 0.040 22. BD ( 1) C 1- C 24 100. BD*( 1) C 25- C 26 1.33 1.21 0.036 22. BD ( 1) C 1- C 24 107. BD*( 1) C 28- C 29 1.33 1.21 0.036 22. BD ( 1) C 1- C 24 122. RY ( 2) C 2 1.64 1.37 0.042 22. BD ( 1) C 1- C 24 187. RY ( 2) C 13 1.64 1.37 0.042 22. BD ( 1) C 1- C 24 261. RY ( 1) C 25 1.58 1.88 0.049 22. BD ( 1) C 1- C 24 301. RY ( 1) C 29 1.58 1.88 0.049 23. BD ( 1) C 2- C 3 65. LV ( 1) C 1 7.01 0.48 0.052 23. BD ( 1) C 2- C 3 66. BD*( 1) C 1- C 2 1.51 1.03 0.035 23. BD ( 1) C 2- C 3 71. BD*( 1) C 2- C 7 3.15 1.15 0.054 23. BD ( 1) C 2- C 3 72. BD*( 1) C 3- C 4 1.42 1.18 0.037 23. BD ( 1) C 2- C 3 73. BD*( 1) C 3- H 12 0.80 1.07 0.026 23. BD ( 1) C 2- C 3 76. BD*( 1) C 4- H 11 1.52 1.10 0.037 23. BD ( 1) C 2- C 3 82. BD*( 1) C 7- H 8 1.64 1.07 0.037 23. BD ( 1) C 2- C 3 113. RY ( 3) C 1 0.81 1.35 0.030 23. BD ( 1) C 2- C 3 141. RY ( 1) C 4 1.26 1.88 0.043 23. BD ( 1) C 2- C 3 142. RY ( 2) C 4 0.95 1.34 0.032 23. BD ( 1) C 2- C 3 171. RY ( 1) C 7 0.51 1.85 0.027 24. BD ( 2) C 2- C 3 67. BD*( 1) C 1- C 13 3.75 0.69 0.045 24. BD ( 2) C 2- C 3 68. BD*( 1) C 1- C 24 3.75 0.69 0.045 24. BD ( 2) C 2- C 3 75. BD*( 2) C 4- C 5 17.62 0.31 0.066 24. BD ( 2) C 2- C 3 80. BD*( 2) C 6- C 7 17.98 0.30 0.065 24. BD ( 2) C 2- C 3 143. RY ( 3) C 4 0.98 1.95 0.039 24. BD ( 2) C 2- C 3 173. RY ( 3) C 7 1.55 1.59 0.044 25. BD ( 1) C 2- C 7 65. LV ( 1) C 1 7.01 0.48 0.052 25. BD ( 1) C 2- C 7 66. BD*( 1) C 1- C 2 1.51 1.03 0.035 25. BD ( 1) C 2- C 7 69. BD*( 1) C 2- C 3 3.15 1.15 0.054 25. BD ( 1) C 2- C 7 73. BD*( 1) C 3- H 12 1.64 1.07 0.037 25. BD ( 1) C 2- C 7 79. BD*( 1) C 6- C 7 1.42 1.18 0.037 25. BD ( 1) C 2- C 7 81. BD*( 1) C 6- H 9 1.52 1.10 0.037 25. BD ( 1) C 2- C 7 82. BD*( 1) C 7- H 8 0.80 1.07 0.026 25. BD ( 1) C 2- C 7 113. RY ( 3) C 1 0.81 1.35 0.030 25. BD ( 1) C 2- C 7 131. RY ( 1) C 3 0.51 1.85 0.027 25. BD ( 1) C 2- C 7 161. RY ( 1) C 6 1.26 1.88 0.043 25. BD ( 1) C 2- C 7 162. RY ( 2) C 6 0.95 1.34 0.032 26. BD ( 1) C 3- C 4 65. LV ( 1) C 1 0.66 0.46 0.016 26. BD ( 1) C 3- C 4 66. BD*( 1) C 1- C 2 3.29 1.02 0.052 26. BD ( 1) C 3- C 4 69. BD*( 1) C 2- C 3 1.99 1.13 0.042 26. BD ( 1) C 3- C 4 73. BD*( 1) C 3- H 12 1.25 1.06 0.033 26. BD ( 1) C 3- C 4 74. BD*( 1) C 4- C 5 1.46 1.18 0.037 26. BD ( 1) C 3- C 4 76. BD*( 1) C 4- H 11 0.92 1.09 0.028 26. BD ( 1) C 3- C 4 78. BD*( 1) C 5- H 10 1.67 1.09 0.038 26. BD ( 1) C 3- C 4 121. RY ( 1) C 2 1.64 1.93 0.050 26. BD ( 1) C 3- C 4 123. RY ( 3) C 2 0.80 1.62 0.032 26. BD ( 1) C 3- C 4 151. RY ( 1) C 5 0.96 1.87 0.038 26. BD ( 1) C 3- C 4 152. RY ( 2) C 5 0.87 1.32 0.030 27. BD ( 1) C 3- H 12 69. BD*( 1) C 2- C 3 0.51 1.04 0.021 27. BD ( 1) C 3- H 12 71. BD*( 1) C 2- C 7 3.65 1.04 0.055 27. BD ( 1) C 3- H 12 72. BD*( 1) C 3- C 4 0.71 1.08 0.025 27. BD ( 1) C 3- H 12 74. BD*( 1) C 4- C 5 2.79 1.09 0.049 27. BD ( 1) C 3- H 12 121. RY ( 1) C 2 1.13 1.84 0.041 27. BD ( 1) C 3- H 12 141. RY ( 1) C 4 1.07 1.77 0.039 28. BD ( 1) C 4- C 5 72. BD*( 1) C 3- C 4 1.44 1.16 0.037 28. BD ( 1) C 4- C 5 73. BD*( 1) C 3- H 12 1.94 1.05 0.040 28. BD ( 1) C 4- C 5 76. BD*( 1) C 4- H 11 1.07 1.08 0.030 28. BD ( 1) C 4- C 5 77. BD*( 1) C 5- C 6 1.34 1.17 0.035 28. BD ( 1) C 4- C 5 78. BD*( 1) C 5- H 10 1.01 1.09 0.030 28. BD ( 1) C 4- C 5 81. BD*( 1) C 6- H 9 1.88 1.08 0.040 28. BD ( 1) C 4- C 5 131. RY ( 1) C 3 0.77 1.82 0.034 28. BD ( 1) C 4- C 5 132. RY ( 2) C 3 1.05 1.39 0.034 28. BD ( 1) C 4- C 5 161. RY ( 1) C 6 0.92 1.85 0.037 28. BD ( 1) C 4- C 5 162. RY ( 2) C 6 0.98 1.31 0.032 29. BD ( 2) C 4- C 5 70. BD*( 2) C 2- C 3 23.95 0.25 0.070 29. BD ( 2) C 4- C 5 80. BD*( 2) C 6- C 7 22.41 0.27 0.070 29. BD ( 2) C 4- C 5 134. RY ( 4) C 3 1.68 1.55 0.046 29. BD ( 2) C 4- C 5 143. RY ( 3) C 4 0.50 1.93 0.028 29. BD ( 2) C 4- C 5 164. RY ( 4) C 6 1.85 1.31 0.044 30. BD ( 1) C 4- H 11 69. BD*( 1) C 2- C 3 3.62 1.02 0.054 30. BD ( 1) C 4- H 11 77. BD*( 1) C 5- C 6 3.10 1.06 0.051 30. BD ( 1) C 4- H 11 131. RY ( 1) C 3 0.76 1.72 0.032 30. BD ( 1) C 4- H 11 151. RY ( 1) C 5 0.94 1.76 0.036 31. BD ( 1) C 5- C 6 74. BD*( 1) C 4- C 5 1.34 1.17 0.035 31. BD ( 1) C 5- C 6 76. BD*( 1) C 4- H 11 1.88 1.08 0.040 31. BD ( 1) C 5- C 6 78. BD*( 1) C 5- H 10 1.01 1.09 0.030 31. BD ( 1) C 5- C 6 79. BD*( 1) C 6- C 7 1.44 1.16 0.037 31. BD ( 1) C 5- C 6 81. BD*( 1) C 6- H 9 1.07 1.08 0.030 31. BD ( 1) C 5- C 6 82. BD*( 1) C 7- H 8 1.94 1.05 0.040 31. BD ( 1) C 5- C 6 141. RY ( 1) C 4 0.92 1.85 0.037 31. BD ( 1) C 5- C 6 142. RY ( 2) C 4 0.98 1.31 0.032 31. BD ( 1) C 5- C 6 171. RY ( 1) C 7 0.77 1.82 0.034 31. BD ( 1) C 5- C 6 172. RY ( 2) C 7 1.05 1.39 0.034 32. BD ( 1) C 5- H 10 72. BD*( 1) C 3- C 4 3.33 1.05 0.053 32. BD ( 1) C 5- H 10 79. BD*( 1) C 6- C 7 3.33 1.05 0.053 32. BD ( 1) C 5- H 10 141. RY ( 1) C 4 0.91 1.74 0.036 32. BD ( 1) C 5- H 10 161. RY ( 1) C 6 0.91 1.74 0.036 33. BD ( 1) C 6- C 7 65. LV ( 1) C 1 0.66 0.46 0.016 33. BD ( 1) C 6- C 7 66. BD*( 1) C 1- C 2 3.29 1.02 0.052 33. BD ( 1) C 6- C 7 71. BD*( 1) C 2- C 7 1.99 1.13 0.042 33. BD ( 1) C 6- C 7 77. BD*( 1) C 5- C 6 1.46 1.18 0.037 33. BD ( 1) C 6- C 7 78. BD*( 1) C 5- H 10 1.67 1.09 0.038 33. BD ( 1) C 6- C 7 81. BD*( 1) C 6- H 9 0.92 1.09 0.028 33. BD ( 1) C 6- C 7 82. BD*( 1) C 7- H 8 1.25 1.06 0.033 33. BD ( 1) C 6- C 7 121. RY ( 1) C 2 1.64 1.93 0.050 33. BD ( 1) C 6- C 7 123. RY ( 3) C 2 0.80 1.62 0.032 33. BD ( 1) C 6- C 7 151. RY ( 1) C 5 0.96 1.87 0.038 33. BD ( 1) C 6- C 7 152. RY ( 2) C 5 0.87 1.32 0.030 34. BD ( 2) C 6- C 7 70. BD*( 2) C 2- C 3 23.04 0.26 0.070 34. BD ( 2) C 6- C 7 75. BD*( 2) C 4- C 5 18.71 0.29 0.066 34. BD ( 2) C 6- C 7 122. RY ( 2) C 2 0.65 0.98 0.023 34. BD ( 2) C 6- C 7 124. RY ( 4) C 2 0.56 2.15 0.031 34. BD ( 2) C 6- C 7 154. RY ( 4) C 5 1.63 0.98 0.036 34. BD ( 2) C 6- C 7 164. RY ( 4) C 6 0.58 1.32 0.025 34. BD ( 2) C 6- C 7 173. RY ( 3) C 7 0.53 1.58 0.026 35. BD ( 1) C 6- H 9 71. BD*( 1) C 2- C 7 3.62 1.02 0.054 35. BD ( 1) C 6- H 9 74. BD*( 1) C 4- C 5 3.10 1.06 0.051 35. BD ( 1) C 6- H 9 151. RY ( 1) C 5 0.94 1.76 0.036 35. BD ( 1) C 6- H 9 171. RY ( 1) C 7 0.76 1.72 0.032 36. BD ( 1) C 7- H 8 69. BD*( 1) C 2- C 3 3.65 1.04 0.055 36. BD ( 1) C 7- H 8 71. BD*( 1) C 2- C 7 0.51 1.04 0.021 36. BD ( 1) C 7- H 8 77. BD*( 1) C 5- C 6 2.79 1.09 0.049 36. BD ( 1) C 7- H 8 79. BD*( 1) C 6- C 7 0.71 1.08 0.025 36. BD ( 1) C 7- H 8 121. RY ( 1) C 2 1.13 1.84 0.041 36. BD ( 1) C 7- H 8 161. RY ( 1) C 6 1.07 1.77 0.039 37. BD ( 1) C 13- C 14 65. LV ( 1) C 1 7.01 0.48 0.052 37. BD ( 1) C 13- C 14 67. BD*( 1) C 1- C 13 1.51 1.03 0.035 37. BD ( 1) C 13- C 14 85. BD*( 1) C 13- C 18 3.15 1.15 0.054 37. BD ( 1) C 13- C 14 86. BD*( 1) C 14- C 15 1.42 1.18 0.037 37. BD ( 1) C 13- C 14 87. BD*( 1) C 14- H 23 0.80 1.07 0.026 37. BD ( 1) C 13- C 14 90. BD*( 1) C 15- H 22 1.52 1.10 0.037 37. BD ( 1) C 13- C 14 96. BD*( 1) C 18- H 19 1.64 1.07 0.037 37. BD ( 1) C 13- C 14 113. RY ( 3) C 1 0.81 1.35 0.030 37. BD ( 1) C 13- C 14 206. RY ( 1) C 15 1.26 1.88 0.043 37. BD ( 1) C 13- C 14 207. RY ( 2) C 15 0.95 1.34 0.032 37. BD ( 1) C 13- C 14 236. RY ( 1) C 18 0.51 1.85 0.027 38. BD ( 2) C 13- C 14 66. BD*( 1) C 1- C 2 3.75 0.69 0.045 38. BD ( 2) C 13- C 14 68. BD*( 1) C 1- C 24 3.75 0.69 0.045 38. BD ( 2) C 13- C 14 89. BD*( 2) C 15- C 16 17.62 0.31 0.066 38. BD ( 2) C 13- C 14 94. BD*( 2) C 17- C 18 17.98 0.30 0.065 38. BD ( 2) C 13- C 14 208. RY ( 3) C 15 0.98 1.95 0.039 38. BD ( 2) C 13- C 14 238. RY ( 3) C 18 1.55 1.59 0.044 39. BD ( 1) C 13- C 18 65. LV ( 1) C 1 7.01 0.48 0.052 39. BD ( 1) C 13- C 18 67. BD*( 1) C 1- C 13 1.51 1.03 0.035 39. BD ( 1) C 13- C 18 83. BD*( 1) C 13- C 14 3.15 1.15 0.054 39. BD ( 1) C 13- C 18 87. BD*( 1) C 14- H 23 1.64 1.07 0.037 39. BD ( 1) C 13- C 18 93. BD*( 1) C 17- C 18 1.42 1.18 0.037 39. BD ( 1) C 13- C 18 95. BD*( 1) C 17- H 20 1.52 1.10 0.037 39. BD ( 1) C 13- C 18 96. BD*( 1) C 18- H 19 0.80 1.07 0.026 39. BD ( 1) C 13- C 18 113. RY ( 3) C 1 0.81 1.35 0.030 39. BD ( 1) C 13- C 18 196. RY ( 1) C 14 0.51 1.85 0.027 39. BD ( 1) C 13- C 18 226. RY ( 1) C 17 1.26 1.88 0.043 39. BD ( 1) C 13- C 18 227. RY ( 2) C 17 0.95 1.34 0.032 40. BD ( 1) C 14- C 15 65. LV ( 1) C 1 0.66 0.46 0.016 40. BD ( 1) C 14- C 15 67. BD*( 1) C 1- C 13 3.29 1.02 0.052 40. BD ( 1) C 14- C 15 83. BD*( 1) C 13- C 14 1.99 1.13 0.042 40. BD ( 1) C 14- C 15 87. BD*( 1) C 14- H 23 1.25 1.06 0.033 40. BD ( 1) C 14- C 15 88. BD*( 1) C 15- C 16 1.46 1.18 0.037 40. BD ( 1) C 14- C 15 90. BD*( 1) C 15- H 22 0.92 1.09 0.028 40. BD ( 1) C 14- C 15 92. BD*( 1) C 16- H 21 1.67 1.09 0.038 40. BD ( 1) C 14- C 15 186. RY ( 1) C 13 1.64 1.93 0.050 40. BD ( 1) C 14- C 15 188. RY ( 3) C 13 0.80 1.62 0.032 40. BD ( 1) C 14- C 15 216. RY ( 1) C 16 0.96 1.87 0.038 40. BD ( 1) C 14- C 15 217. RY ( 2) C 16 0.87 1.32 0.030 41. BD ( 1) C 14- H 23 83. BD*( 1) C 13- C 14 0.51 1.04 0.021 41. BD ( 1) C 14- H 23 85. BD*( 1) C 13- C 18 3.65 1.04 0.055 41. BD ( 1) C 14- H 23 86. BD*( 1) C 14- C 15 0.71 1.08 0.025 41. BD ( 1) C 14- H 23 88. BD*( 1) C 15- C 16 2.79 1.09 0.049 41. BD ( 1) C 14- H 23 186. RY ( 1) C 13 1.13 1.84 0.041 41. BD ( 1) C 14- H 23 206. RY ( 1) C 15 1.07 1.77 0.039 42. BD ( 1) C 15- C 16 86. BD*( 1) C 14- C 15 1.44 1.16 0.037 42. BD ( 1) C 15- C 16 87. BD*( 1) C 14- H 23 1.94 1.05 0.040 42. BD ( 1) C 15- C 16 90. BD*( 1) C 15- H 22 1.07 1.08 0.030 42. BD ( 1) C 15- C 16 91. BD*( 1) C 16- C 17 1.34 1.17 0.035 42. BD ( 1) C 15- C 16 92. BD*( 1) C 16- H 21 1.01 1.09 0.030 42. BD ( 1) C 15- C 16 95. BD*( 1) C 17- H 20 1.88 1.08 0.040 42. BD ( 1) C 15- C 16 196. RY ( 1) C 14 0.77 1.82 0.034 42. BD ( 1) C 15- C 16 197. RY ( 2) C 14 1.05 1.39 0.034 42. BD ( 1) C 15- C 16 226. RY ( 1) C 17 0.92 1.85 0.037 42. BD ( 1) C 15- C 16 227. RY ( 2) C 17 0.98 1.31 0.032 43. BD ( 2) C 15- C 16 84. BD*( 2) C 13- C 14 23.95 0.25 0.070 43. BD ( 2) C 15- C 16 94. BD*( 2) C 17- C 18 22.41 0.27 0.070 43. BD ( 2) C 15- C 16 199. RY ( 4) C 14 1.68 1.55 0.046 43. BD ( 2) C 15- C 16 208. RY ( 3) C 15 0.50 1.93 0.028 43. BD ( 2) C 15- C 16 229. RY ( 4) C 17 1.85 1.31 0.044 44. BD ( 1) C 15- H 22 83. BD*( 1) C 13- C 14 3.62 1.02 0.054 44. BD ( 1) C 15- H 22 91. BD*( 1) C 16- C 17 3.10 1.06 0.051 44. BD ( 1) C 15- H 22 196. RY ( 1) C 14 0.76 1.72 0.032 44. BD ( 1) C 15- H 22 216. RY ( 1) C 16 0.94 1.76 0.036 45. BD ( 1) C 16- C 17 88. BD*( 1) C 15- C 16 1.34 1.17 0.035 45. BD ( 1) C 16- C 17 90. BD*( 1) C 15- H 22 1.88 1.08 0.040 45. BD ( 1) C 16- C 17 92. BD*( 1) C 16- H 21 1.01 1.09 0.030 45. BD ( 1) C 16- C 17 93. BD*( 1) C 17- C 18 1.44 1.16 0.037 45. BD ( 1) C 16- C 17 95. BD*( 1) C 17- H 20 1.07 1.08 0.030 45. BD ( 1) C 16- C 17 96. BD*( 1) C 18- H 19 1.94 1.05 0.040 45. BD ( 1) C 16- C 17 206. RY ( 1) C 15 0.92 1.85 0.037 45. BD ( 1) C 16- C 17 207. RY ( 2) C 15 0.98 1.31 0.032 45. BD ( 1) C 16- C 17 236. RY ( 1) C 18 0.77 1.82 0.034 45. BD ( 1) C 16- C 17 237. RY ( 2) C 18 1.05 1.39 0.034 46. BD ( 1) C 16- H 21 86. BD*( 1) C 14- C 15 3.33 1.05 0.053 46. BD ( 1) C 16- H 21 93. BD*( 1) C 17- C 18 3.33 1.05 0.053 46. BD ( 1) C 16- H 21 206. RY ( 1) C 15 0.91 1.74 0.036 46. BD ( 1) C 16- H 21 226. RY ( 1) C 17 0.91 1.74 0.036 47. BD ( 1) C 17- C 18 65. LV ( 1) C 1 0.66 0.46 0.016 47. BD ( 1) C 17- C 18 67. BD*( 1) C 1- C 13 3.29 1.02 0.052 47. BD ( 1) C 17- C 18 85. BD*( 1) C 13- C 18 1.99 1.13 0.042 47. BD ( 1) C 17- C 18 91. BD*( 1) C 16- C 17 1.46 1.18 0.037 47. BD ( 1) C 17- C 18 92. BD*( 1) C 16- H 21 1.67 1.09 0.038 47. BD ( 1) C 17- C 18 95. BD*( 1) C 17- H 20 0.92 1.09 0.028 47. BD ( 1) C 17- C 18 96. BD*( 1) C 18- H 19 1.25 1.06 0.033 47. BD ( 1) C 17- C 18 186. RY ( 1) C 13 1.64 1.93 0.050 47. BD ( 1) C 17- C 18 188. RY ( 3) C 13 0.80 1.62 0.032 47. BD ( 1) C 17- C 18 216. RY ( 1) C 16 0.96 1.87 0.038 47. BD ( 1) C 17- C 18 217. RY ( 2) C 16 0.87 1.32 0.030 48. BD ( 2) C 17- C 18 84. BD*( 2) C 13- C 14 23.04 0.26 0.070 48. BD ( 2) C 17- C 18 89. BD*( 2) C 15- C 16 18.71 0.29 0.066 48. BD ( 2) C 17- C 18 187. RY ( 2) C 13 0.65 0.98 0.023 48. BD ( 2) C 17- C 18 189. RY ( 4) C 13 0.56 2.15 0.031 48. BD ( 2) C 17- C 18 219. RY ( 4) C 16 1.63 0.98 0.036 48. BD ( 2) C 17- C 18 229. RY ( 4) C 17 0.58 1.32 0.025 48. BD ( 2) C 17- C 18 238. RY ( 3) C 18 0.53 1.58 0.026 49. BD ( 1) C 17- H 20 85. BD*( 1) C 13- C 18 3.62 1.02 0.054 49. BD ( 1) C 17- H 20 88. BD*( 1) C 15- C 16 3.10 1.06 0.051 49. BD ( 1) C 17- H 20 216. RY ( 1) C 16 0.94 1.76 0.036 49. BD ( 1) C 17- H 20 236. RY ( 1) C 18 0.76 1.72 0.032 50. BD ( 1) C 18- H 19 83. BD*( 1) C 13- C 14 3.65 1.04 0.055 50. BD ( 1) C 18- H 19 85. BD*( 1) C 13- C 18 0.51 1.04 0.021 50. BD ( 1) C 18- H 19 91. BD*( 1) C 16- C 17 2.79 1.09 0.049 50. BD ( 1) C 18- H 19 93. BD*( 1) C 17- C 18 0.71 1.08 0.025 50. BD ( 1) C 18- H 19 186. RY ( 1) C 13 1.13 1.84 0.041 50. BD ( 1) C 18- H 19 226. RY ( 1) C 17 1.07 1.77 0.039 51. BD ( 1) C 24- C 25 65. LV ( 1) C 1 7.01 0.48 0.052 51. BD ( 1) C 24- C 25 68. BD*( 1) C 1- C 24 1.51 1.03 0.035 51. BD ( 1) C 24- C 25 99. BD*( 1) C 24- C 29 3.15 1.15 0.054 51. BD ( 1) C 24- C 25 100. BD*( 1) C 25- C 26 1.42 1.18 0.037 51. BD ( 1) C 24- C 25 101. BD*( 1) C 25- H 34 0.80 1.07 0.026 51. BD ( 1) C 24- C 25 104. BD*( 1) C 26- H 33 1.52 1.10 0.037 51. BD ( 1) C 24- C 25 110. BD*( 1) C 29- H 30 1.64 1.07 0.037 51. BD ( 1) C 24- C 25 113. RY ( 3) C 1 0.81 1.35 0.030 51. BD ( 1) C 24- C 25 271. RY ( 1) C 26 1.26 1.88 0.043 51. BD ( 1) C 24- C 25 272. RY ( 2) C 26 0.95 1.34 0.032 51. BD ( 1) C 24- C 25 301. RY ( 1) C 29 0.51 1.85 0.027 52. BD ( 2) C 24- C 25 66. BD*( 1) C 1- C 2 3.75 0.69 0.045 52. BD ( 2) C 24- C 25 67. BD*( 1) C 1- C 13 3.75 0.69 0.045 52. BD ( 2) C 24- C 25 103. BD*( 2) C 26- C 27 17.62 0.31 0.066 52. BD ( 2) C 24- C 25 108. BD*( 2) C 28- C 29 17.98 0.30 0.065 52. BD ( 2) C 24- C 25 273. RY ( 3) C 26 0.98 1.95 0.039 52. BD ( 2) C 24- C 25 303. RY ( 3) C 29 1.55 1.59 0.044 53. BD ( 1) C 24- C 29 65. LV ( 1) C 1 7.01 0.48 0.052 53. BD ( 1) C 24- C 29 68. BD*( 1) C 1- C 24 1.51 1.03 0.035 53. BD ( 1) C 24- C 29 97. BD*( 1) C 24- C 25 3.15 1.15 0.054 53. BD ( 1) C 24- C 29 101. BD*( 1) C 25- H 34 1.64 1.07 0.037 53. BD ( 1) C 24- C 29 107. BD*( 1) C 28- C 29 1.42 1.18 0.037 53. BD ( 1) C 24- C 29 109. BD*( 1) C 28- H 31 1.52 1.10 0.037 53. BD ( 1) C 24- C 29 110. BD*( 1) C 29- H 30 0.80 1.07 0.026 53. BD ( 1) C 24- C 29 113. RY ( 3) C 1 0.81 1.35 0.030 53. BD ( 1) C 24- C 29 261. RY ( 1) C 25 0.51 1.85 0.027 53. BD ( 1) C 24- C 29 291. RY ( 1) C 28 1.26 1.88 0.043 53. BD ( 1) C 24- C 29 292. RY ( 2) C 28 0.95 1.34 0.032 54. BD ( 1) C 25- C 26 65. LV ( 1) C 1 0.66 0.46 0.016 54. BD ( 1) C 25- C 26 68. BD*( 1) C 1- C 24 3.29 1.02 0.052 54. BD ( 1) C 25- C 26 97. BD*( 1) C 24- C 25 1.99 1.13 0.042 54. BD ( 1) C 25- C 26 101. BD*( 1) C 25- H 34 1.25 1.06 0.033 54. BD ( 1) C 25- C 26 102. BD*( 1) C 26- C 27 1.46 1.18 0.037 54. BD ( 1) C 25- C 26 104. BD*( 1) C 26- H 33 0.92 1.09 0.028 54. BD ( 1) C 25- C 26 106. BD*( 1) C 27- H 32 1.67 1.09 0.038 54. BD ( 1) C 25- C 26 251. RY ( 1) C 24 1.64 1.93 0.050 54. BD ( 1) C 25- C 26 253. RY ( 3) C 24 0.80 1.62 0.032 54. BD ( 1) C 25- C 26 281. RY ( 1) C 27 0.96 1.87 0.038 54. BD ( 1) C 25- C 26 282. RY ( 2) C 27 0.87 1.32 0.030 55. BD ( 1) C 25- H 34 97. BD*( 1) C 24- C 25 0.51 1.04 0.021 55. BD ( 1) C 25- H 34 99. BD*( 1) C 24- C 29 3.65 1.04 0.055 55. BD ( 1) C 25- H 34 100. BD*( 1) C 25- C 26 0.71 1.08 0.025 55. BD ( 1) C 25- H 34 102. BD*( 1) C 26- C 27 2.79 1.09 0.049 55. BD ( 1) C 25- H 34 251. RY ( 1) C 24 1.13 1.84 0.041 55. BD ( 1) C 25- H 34 271. RY ( 1) C 26 1.07 1.77 0.039 56. BD ( 1) C 26- C 27 100. BD*( 1) C 25- C 26 1.44 1.16 0.037 56. BD ( 1) C 26- C 27 101. BD*( 1) C 25- H 34 1.94 1.05 0.040 56. BD ( 1) C 26- C 27 104. BD*( 1) C 26- H 33 1.07 1.08 0.030 56. BD ( 1) C 26- C 27 105. BD*( 1) C 27- C 28 1.34 1.17 0.035 56. BD ( 1) C 26- C 27 106. BD*( 1) C 27- H 32 1.01 1.09 0.030 56. BD ( 1) C 26- C 27 109. BD*( 1) C 28- H 31 1.88 1.08 0.040 56. BD ( 1) C 26- C 27 261. RY ( 1) C 25 0.77 1.82 0.034 56. BD ( 1) C 26- C 27 262. RY ( 2) C 25 1.05 1.39 0.034 56. BD ( 1) C 26- C 27 291. RY ( 1) C 28 0.92 1.85 0.037 56. BD ( 1) C 26- C 27 292. RY ( 2) C 28 0.98 1.31 0.032 57. BD ( 2) C 26- C 27 98. BD*( 2) C 24- C 25 23.95 0.25 0.070 57. BD ( 2) C 26- C 27 108. BD*( 2) C 28- C 29 22.41 0.27 0.070 57. BD ( 2) C 26- C 27 264. RY ( 4) C 25 1.68 1.55 0.046 57. BD ( 2) C 26- C 27 273. RY ( 3) C 26 0.50 1.93 0.028 57. BD ( 2) C 26- C 27 294. RY ( 4) C 28 1.85 1.31 0.044 58. BD ( 1) C 26- H 33 97. BD*( 1) C 24- C 25 3.62 1.02 0.054 58. BD ( 1) C 26- H 33 105. BD*( 1) C 27- C 28 3.10 1.06 0.051 58. BD ( 1) C 26- H 33 261. RY ( 1) C 25 0.76 1.72 0.032 58. BD ( 1) C 26- H 33 281. RY ( 1) C 27 0.94 1.76 0.036 59. BD ( 1) C 27- C 28 102. BD*( 1) C 26- C 27 1.34 1.17 0.035 59. BD ( 1) C 27- C 28 104. BD*( 1) C 26- H 33 1.88 1.08 0.040 59. BD ( 1) C 27- C 28 106. BD*( 1) C 27- H 32 1.01 1.09 0.030 59. BD ( 1) C 27- C 28 107. BD*( 1) C 28- C 29 1.44 1.16 0.037 59. BD ( 1) C 27- C 28 109. BD*( 1) C 28- H 31 1.07 1.08 0.030 59. BD ( 1) C 27- C 28 110. BD*( 1) C 29- H 30 1.94 1.05 0.040 59. BD ( 1) C 27- C 28 271. RY ( 1) C 26 0.92 1.85 0.037 59. BD ( 1) C 27- C 28 272. RY ( 2) C 26 0.98 1.31 0.032 59. BD ( 1) C 27- C 28 301. RY ( 1) C 29 0.77 1.82 0.034 59. BD ( 1) C 27- C 28 302. RY ( 2) C 29 1.05 1.39 0.034 60. BD ( 1) C 27- H 32 100. BD*( 1) C 25- C 26 3.33 1.05 0.053 60. BD ( 1) C 27- H 32 107. BD*( 1) C 28- C 29 3.33 1.05 0.053 60. BD ( 1) C 27- H 32 271. RY ( 1) C 26 0.91 1.74 0.036 60. BD ( 1) C 27- H 32 291. RY ( 1) C 28 0.91 1.74 0.036 61. BD ( 1) C 28- C 29 65. LV ( 1) C 1 0.66 0.46 0.016 61. BD ( 1) C 28- C 29 68. BD*( 1) C 1- C 24 3.29 1.02 0.052 61. BD ( 1) C 28- C 29 99. BD*( 1) C 24- C 29 1.99 1.13 0.042 61. BD ( 1) C 28- C 29 105. BD*( 1) C 27- C 28 1.46 1.18 0.037 61. BD ( 1) C 28- C 29 106. BD*( 1) C 27- H 32 1.67 1.09 0.038 61. BD ( 1) C 28- C 29 109. BD*( 1) C 28- H 31 0.92 1.09 0.028 61. BD ( 1) C 28- C 29 110. BD*( 1) C 29- H 30 1.25 1.06 0.033 61. BD ( 1) C 28- C 29 251. RY ( 1) C 24 1.64 1.93 0.050 61. BD ( 1) C 28- C 29 253. RY ( 3) C 24 0.80 1.62 0.032 61. BD ( 1) C 28- C 29 281. RY ( 1) C 27 0.96 1.87 0.038 61. BD ( 1) C 28- C 29 282. RY ( 2) C 27 0.87 1.32 0.030 62. BD ( 2) C 28- C 29 98. BD*( 2) C 24- C 25 23.04 0.26 0.070 62. BD ( 2) C 28- C 29 103. BD*( 2) C 26- C 27 18.71 0.29 0.066 62. BD ( 2) C 28- C 29 252. RY ( 2) C 24 0.65 0.98 0.023 62. BD ( 2) C 28- C 29 254. RY ( 4) C 24 0.56 2.15 0.031 62. BD ( 2) C 28- C 29 284. RY ( 4) C 27 1.63 0.98 0.036 62. BD ( 2) C 28- C 29 294. RY ( 4) C 28 0.58 1.32 0.025 62. BD ( 2) C 28- C 29 303. RY ( 3) C 29 0.53 1.58 0.026 63. BD ( 1) C 28- H 31 99. BD*( 1) C 24- C 29 3.62 1.02 0.054 63. BD ( 1) C 28- H 31 102. BD*( 1) C 26- C 27 3.10 1.06 0.051 63. BD ( 1) C 28- H 31 281. RY ( 1) C 27 0.94 1.76 0.036 63. BD ( 1) C 28- H 31 301. RY ( 1) C 29 0.76 1.72 0.032 64. BD ( 1) C 29- H 30 97. BD*( 1) C 24- C 25 3.65 1.04 0.055 64. BD ( 1) C 29- H 30 99. BD*( 1) C 24- C 29 0.51 1.04 0.021 64. BD ( 1) C 29- H 30 105. BD*( 1) C 27- C 28 2.79 1.09 0.049 64. BD ( 1) C 29- H 30 107. BD*( 1) C 28- C 29 0.71 1.08 0.025 64. BD ( 1) C 29- H 30 251. RY ( 1) C 24 1.13 1.84 0.041 64. BD ( 1) C 29- H 30 291. RY ( 1) C 28 1.07 1.77 0.039 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C19H15) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.48634 2. CR ( 1) C 2 2.00000 -10.36595 3. CR ( 1) C 3 2.00000 -10.34615 4. CR ( 1) C 4 2.00000 -10.32838 5. CR ( 1) C 5 2.00000 -10.32317 6. CR ( 1) C 6 2.00000 -10.32838 7. CR ( 1) C 7 2.00000 -10.34615 8. CR ( 1) C 13 2.00000 -10.36595 9. CR ( 1) C 14 2.00000 -10.34615 10. CR ( 1) C 15 2.00000 -10.32838 11. CR ( 1) C 16 2.00000 -10.32317 12. CR ( 1) C 17 2.00000 -10.32838 13. CR ( 1) C 18 2.00000 -10.34615 14. CR ( 1) C 24 2.00000 -10.36595 15. CR ( 1) C 25 2.00000 -10.34615 16. CR ( 1) C 26 2.00000 -10.32838 17. CR ( 1) C 27 2.00000 -10.32317 18. CR ( 1) C 28 2.00000 -10.32838 19. CR ( 1) C 29 2.00000 -10.34615 20. BD ( 1) C 1- C 2 1.96909 -0.76723 84(v),98(v),69(g),71(g) 187(v),252(v),131(v),171(v) 72(v),79(v),67(g),68(g) 21. BD ( 1) C 1- C 13 1.96909 -0.76723 70(v),98(v),83(g),85(g) 122(v),252(v),196(v),236(v) 86(v),93(v),66(g),68(g) 22. BD ( 1) C 1- C 24 1.96909 -0.76723 70(v),84(v),97(g),99(g) 122(v),187(v),261(v),301(v) 100(v),107(v),66(g),67(g) 23. BD ( 1) C 2- C 3 1.94233 -0.73718 65(v),71(g),82(v),76(v) 66(g),72(g),141(v),142(v) 113(v),73(g),171(v) 24. BD ( 2) C 2- C 3 1.69981 -0.39714 80(v),75(v),67(v),68(v) 173(v),143(v) 25. BD ( 1) C 2- C 7 1.94233 -0.73718 65(v),69(g),73(v),81(v) 66(g),79(g),161(v),162(v) 113(v),82(g),131(v) 26. BD ( 1) C 3- C 4 1.97392 -0.72305 66(v),69(g),78(v),121(v) 74(g),73(g),151(v),76(g) 152(v),123(v),65(r) 27. BD ( 1) C 3- H 12 1.98316 -0.63372 71(v),74(v),121(v),141(v) 72(g),69(g) 28. BD ( 1) C 4- C 5 1.98173 -0.71563 73(v),81(v),72(g),77(g) 76(g),132(v),78(g),162(v) 161(v),131(v) 29. BD ( 2) C 4- C 5 1.61944 -0.37028 70(v),80(v),164(v),134(v) 143(g) 30. BD ( 1) C 4- H 11 1.97666 -0.60951 69(v),77(v),151(v),131(v) 31. BD ( 1) C 5- C 6 1.98173 -0.71563 82(v),76(v),79(g),74(g) 81(g),172(v),78(g),142(v) 141(v),171(v) 32. BD ( 1) C 5- H 10 1.98206 -0.60561 72(v),79(v),141(v),161(v) 33. BD ( 1) C 6- C 7 1.97392 -0.72305 66(v),71(g),78(v),121(v) 77(g),82(g),151(v),81(g) 152(v),123(v),65(r) 34. BD ( 2) C 6- C 7 1.65607 -0.38128 70(v),75(v),154(v),122(v) 164(g),124(v),173(g) 35. BD ( 1) C 6- H 9 1.97666 -0.60951 71(v),74(v),151(v),171(v) 36. BD ( 1) C 7- H 8 1.98316 -0.63372 69(v),77(v),121(v),161(v) 79(g),71(g) 37. BD ( 1) C 13- C 14 1.94233 -0.73718 65(v),85(g),96(v),90(v) 67(g),86(g),206(v),207(v) 113(v),87(g),236(v) 38. BD ( 2) C 13- C 14 1.69981 -0.39714 94(v),89(v),66(v),68(v) 238(v),208(v) 39. BD ( 1) C 13- C 18 1.94233 -0.73718 65(v),83(g),87(v),95(v) 67(g),93(g),226(v),227(v) 113(v),96(g),196(v) 40. BD ( 1) C 14- C 15 1.97392 -0.72305 67(v),83(g),92(v),186(v) 88(g),87(g),216(v),90(g) 217(v),188(v),65(r) 41. BD ( 1) C 14- H 23 1.98316 -0.63372 85(v),88(v),186(v),206(v) 86(g),83(g) 42. BD ( 1) C 15- C 16 1.98173 -0.71563 87(v),95(v),86(g),91(g) 90(g),197(v),92(g),227(v) 226(v),196(v) 43. BD ( 2) C 15- C 16 1.61944 -0.37028 84(v),94(v),229(v),199(v) 208(g) 44. BD ( 1) C 15- H 22 1.97666 -0.60951 83(v),91(v),216(v),196(v) 45. BD ( 1) C 16- C 17 1.98173 -0.71563 96(v),90(v),93(g),88(g) 95(g),237(v),92(g),207(v) 206(v),236(v) 46. BD ( 1) C 16- H 21 1.98206 -0.60561 86(v),93(v),206(v),226(v) 47. BD ( 1) C 17- C 18 1.97392 -0.72305 67(v),85(g),92(v),186(v) 91(g),96(g),216(v),95(g) 217(v),188(v),65(r) 48. BD ( 2) C 17- C 18 1.65607 -0.38128 84(v),89(v),219(v),187(v) 229(g),189(v),238(g) 49. BD ( 1) C 17- H 20 1.97666 -0.60951 85(v),88(v),216(v),236(v) 50. BD ( 1) C 18- H 19 1.98316 -0.63372 83(v),91(v),186(v),226(v) 93(g),85(g) 51. BD ( 1) C 24- C 25 1.94233 -0.73718 65(v),99(g),110(v),104(v) 68(g),100(g),271(v),272(v) 113(v),101(g),301(v) 52. BD ( 2) C 24- C 25 1.69981 -0.39714 108(v),103(v),66(v),67(v) 303(v),273(v) 53. BD ( 1) C 24- C 29 1.94233 -0.73718 65(v),97(g),101(v),109(v) 68(g),107(g),291(v),292(v) 113(v),110(g),261(v) 54. BD ( 1) C 25- C 26 1.97392 -0.72305 68(v),97(g),106(v),251(v) 102(g),101(g),281(v),104(g) 282(v),253(v),65(r) 55. BD ( 1) C 25- H 34 1.98316 -0.63372 99(v),102(v),251(v),271(v) 100(g),97(g) 56. BD ( 1) C 26- C 27 1.98173 -0.71563 101(v),109(v),100(g),105(g) 104(g),262(v),106(g),292(v) 291(v),261(v) 57. BD ( 2) C 26- C 27 1.61944 -0.37028 98(v),108(v),294(v),264(v) 273(g) 58. BD ( 1) C 26- H 33 1.97666 -0.60951 97(v),105(v),281(v),261(v) 59. BD ( 1) C 27- C 28 1.98173 -0.71563 110(v),104(v),107(g),102(g) 109(g),302(v),106(g),272(v) 271(v),301(v) 60. BD ( 1) C 27- H 32 1.98206 -0.60561 100(v),107(v),271(v),291(v) 61. BD ( 1) C 28- C 29 1.97392 -0.72305 68(v),99(g),106(v),251(v) 105(g),110(g),281(v),109(g) 282(v),253(v),65(r) 62. BD ( 2) C 28- C 29 1.65607 -0.38128 98(v),103(v),284(v),252(v) 294(g),254(v),303(g) 63. BD ( 1) C 28- H 31 1.97666 -0.60951 99(v),102(v),281(v),301(v) 64. BD ( 1) C 29- H 30 1.98316 -0.63372 97(v),105(v),251(v),291(v) 107(g),99(g) ------ non-Lewis ---------------------------------- 65. LV ( 1) C 1 0.27597 -0.26191 66. BD*( 1) C 1- C 2 0.03710 0.29391 67. BD*( 1) C 1- C 13 0.03710 0.29391 68. BD*( 1) C 1- C 24 0.03710 0.29391 69. BD*( 1) C 2- C 3 0.02353 0.40878 70. BD*( 2) C 2- C 3 0.40145 -0.11711 71. BD*( 1) C 2- C 7 0.02353 0.40878 72. BD*( 1) C 3- C 4 0.01309 0.44688 73. BD*( 1) C 3- H 12 0.01126 0.33727 74. BD*( 1) C 4- C 5 0.01371 0.45522 75. BD*( 2) C 4- C 5 0.29394 -0.08800 76. BD*( 1) C 4- H 11 0.01091 0.36474 77. BD*( 1) C 5- C 6 0.01371 0.45522 78. BD*( 1) C 5- H 10 0.01112 0.37182 79. BD*( 1) C 6- C 7 0.01309 0.44688 80. BD*( 2) C 6- C 7 0.31699 -0.09927 81. BD*( 1) C 6- H 9 0.01091 0.36474 82. BD*( 1) C 7- H 8 0.01126 0.33727 83. BD*( 1) C 13- C 14 0.02353 0.40878 84. BD*( 2) C 13- C 14 0.40145 -0.11711 85. BD*( 1) C 13- C 18 0.02353 0.40878 86. BD*( 1) C 14- C 15 0.01309 0.44688 87. BD*( 1) C 14- H 23 0.01126 0.33727 88. BD*( 1) C 15- C 16 0.01371 0.45522 89. BD*( 2) C 15- C 16 0.29394 -0.08800 90. BD*( 1) C 15- H 22 0.01091 0.36474 91. BD*( 1) C 16- C 17 0.01371 0.45522 92. BD*( 1) C 16- H 21 0.01112 0.37182 93. BD*( 1) C 17- C 18 0.01309 0.44688 94. BD*( 2) C 17- C 18 0.31699 -0.09927 95. BD*( 1) C 17- H 20 0.01091 0.36474 96. BD*( 1) C 18- H 19 0.01126 0.33727 97. BD*( 1) C 24- C 25 0.02353 0.40878 98. BD*( 2) C 24- C 25 0.40145 -0.11711 99. BD*( 1) C 24- C 29 0.02353 0.40878 100. BD*( 1) C 25- C 26 0.01309 0.44688 101. BD*( 1) C 25- H 34 0.01126 0.33727 102. BD*( 1) C 26- C 27 0.01371 0.45522 103. BD*( 2) C 26- C 27 0.29394 -0.08800 104. BD*( 1) C 26- H 33 0.01091 0.36474 105. BD*( 1) C 27- C 28 0.01371 0.45522 106. BD*( 1) C 27- H 32 0.01112 0.37182 107. BD*( 1) C 28- C 29 0.01309 0.44688 108. BD*( 2) C 28- C 29 0.31699 -0.09927 109. BD*( 1) C 28- H 31 0.01091 0.36474 110. BD*( 1) C 29- H 30 0.01126 0.33727 111. RY ( 1) C 1 0.00158 1.31655 112. RY ( 2) C 1 0.00158 1.31655 113. RY ( 3) C 1 0.00061 0.61048 114. RY ( 4) C 1 0.00059 1.48355 115. RY ( 5) C 1 0.00059 1.48355 116. RY ( 6) C 1 0.00046 1.32543 117. RY ( 7) C 1 0.00040 1.90361 118. RY ( 8) C 1 0.00040 1.90361 119. RY ( 9) C 1 0.00003 3.64623 120. RY (10) C 1 0.00002 2.21919 121. RY ( 1) C 2 0.00484 1.20738 122. RY ( 2) C 2 0.00420 0.60371 123. RY ( 3) C 2 0.00178 0.89428 124. RY ( 4) C 2 0.00093 1.77124 125. RY ( 5) C 2 0.00050 1.29603 126. RY ( 6) C 2 0.00016 2.15094 127. RY ( 7) C 2 0.00014 1.87099 128. RY ( 8) C 2 0.00007 3.92743 129. RY ( 9) C 2 0.00003 2.32455 130. RY (10) C 2 0.00001 1.93160 131. RY ( 1) C 3 0.00455 1.10904 132. RY ( 2) C 3 0.00206 0.67321 133. RY ( 3) C 3 0.00095 1.15795 134. RY ( 4) C 3 0.00047 1.17971 135. RY ( 5) C 3 0.00021 0.93657 136. RY ( 6) C 3 0.00009 2.23171 137. RY ( 7) C 3 0.00004 3.50446 138. RY ( 8) C 3 0.00001 1.64531 139. RY ( 9) C 3 0.00001 2.57386 140. RY (10) C 3 0.00000 2.19260 141. RY ( 1) C 4 0.00490 1.13920 142. RY ( 2) C 4 0.00242 0.59929 143. RY ( 3) C 4 0.00066 1.55494 144. RY ( 4) C 4 0.00034 0.84025 145. RY ( 5) C 4 0.00017 1.32762 146. RY ( 6) C 4 0.00009 1.79948 147. RY ( 7) C 4 0.00004 4.02458 148. RY ( 8) C 4 0.00000 2.03667 149. RY ( 9) C 4 0.00000 1.58220 150. RY (10) C 4 0.00000 2.23903 151. RY ( 1) C 5 0.00468 1.14860 152. RY ( 2) C 5 0.00220 0.59529 153. RY ( 3) C 5 0.00056 1.80322 154. RY ( 4) C 5 0.00035 0.60316 155. RY ( 5) C 5 0.00012 2.22612 156. RY ( 6) C 5 0.00009 0.88329 157. RY ( 7) C 5 0.00004 4.05392 158. RY ( 8) C 5 0.00000 2.03124 159. RY ( 9) C 5 0.00000 1.58272 160. RY (10) C 5 0.00000 2.24539 161. RY ( 1) C 6 0.00490 1.13920 162. RY ( 2) C 6 0.00242 0.59929 163. RY ( 3) C 6 0.00072 1.45573 164. RY ( 4) C 6 0.00032 0.93884 165. RY ( 5) C 6 0.00017 1.32762 166. RY ( 6) C 6 0.00009 1.79948 167. RY ( 7) C 6 0.00004 4.02458 168. RY ( 8) C 6 0.00000 2.03667 169. RY ( 9) C 6 0.00000 1.58217 170. RY (10) C 6 0.00000 2.23903 171. RY ( 1) C 7 0.00455 1.10904 172. RY ( 2) C 7 0.00206 0.67321 173. RY ( 3) C 7 0.00082 1.19767 174. RY ( 4) C 7 0.00051 1.14018 175. RY ( 5) C 7 0.00021 0.93657 176. RY ( 6) C 7 0.00009 2.23171 177. RY ( 7) C 7 0.00004 3.50446 178. RY ( 8) C 7 0.00001 1.64593 179. RY ( 9) C 7 0.00001 2.57386 180. RY (10) C 7 0.00000 2.19260 181. RY ( 1) H 8 0.00083 0.47617 182. RY ( 1) H 9 0.00066 0.45993 183. RY ( 1) H 10 0.00063 0.46372 184. RY ( 1) H 11 0.00066 0.45993 185. RY ( 1) H 12 0.00083 0.47617 186. RY ( 1) C 13 0.00484 1.20738 187. RY ( 2) C 13 0.00420 0.60371 188. RY ( 3) C 13 0.00178 0.89428 189. RY ( 4) C 13 0.00093 1.77124 190. RY ( 5) C 13 0.00050 1.29603 191. RY ( 6) C 13 0.00016 2.15094 192. RY ( 7) C 13 0.00014 1.87099 193. RY ( 8) C 13 0.00007 3.92743 194. RY ( 9) C 13 0.00003 2.32455 195. RY (10) C 13 0.00001 1.93160 196. RY ( 1) C 14 0.00455 1.10904 197. RY ( 2) C 14 0.00206 0.67321 198. RY ( 3) C 14 0.00095 1.15795 199. RY ( 4) C 14 0.00047 1.17971 200. RY ( 5) C 14 0.00021 0.93657 201. RY ( 6) C 14 0.00009 2.23171 202. RY ( 7) C 14 0.00004 3.50446 203. RY ( 8) C 14 0.00001 1.64531 204. RY ( 9) C 14 0.00001 2.57386 205. RY (10) C 14 0.00000 2.19260 206. RY ( 1) C 15 0.00490 1.13920 207. RY ( 2) C 15 0.00242 0.59929 208. RY ( 3) C 15 0.00066 1.55494 209. RY ( 4) C 15 0.00034 0.84025 210. RY ( 5) C 15 0.00017 1.32762 211. RY ( 6) C 15 0.00009 1.79948 212. RY ( 7) C 15 0.00004 4.02458 213. RY ( 8) C 15 0.00000 2.03667 214. RY ( 9) C 15 0.00000 1.58220 215. RY (10) C 15 0.00000 2.23903 216. RY ( 1) C 16 0.00468 1.14860 217. RY ( 2) C 16 0.00220 0.59529 218. RY ( 3) C 16 0.00056 1.80322 219. RY ( 4) C 16 0.00035 0.60316 220. RY ( 5) C 16 0.00012 2.22612 221. RY ( 6) C 16 0.00009 0.88329 222. RY ( 7) C 16 0.00004 4.05392 223. RY ( 8) C 16 0.00000 2.03124 224. RY ( 9) C 16 0.00000 1.58272 225. RY (10) C 16 0.00000 2.24539 226. RY ( 1) C 17 0.00490 1.13920 227. RY ( 2) C 17 0.00242 0.59929 228. RY ( 3) C 17 0.00072 1.45573 229. RY ( 4) C 17 0.00032 0.93884 230. RY ( 5) C 17 0.00017 1.32762 231. RY ( 6) C 17 0.00009 1.79948 232. RY ( 7) C 17 0.00004 4.02458 233. RY ( 8) C 17 0.00000 2.03667 234. RY ( 9) C 17 0.00000 1.58217 235. RY (10) C 17 0.00000 2.23903 236. RY ( 1) C 18 0.00455 1.10904 237. RY ( 2) C 18 0.00206 0.67321 238. RY ( 3) C 18 0.00082 1.19767 239. RY ( 4) C 18 0.00051 1.14018 240. RY ( 5) C 18 0.00021 0.93657 241. RY ( 6) C 18 0.00009 2.23171 242. RY ( 7) C 18 0.00004 3.50446 243. RY ( 8) C 18 0.00001 1.64593 244. RY ( 9) C 18 0.00001 2.57386 245. RY (10) C 18 0.00000 2.19260 246. RY ( 1) H 19 0.00083 0.47617 247. RY ( 1) H 20 0.00066 0.45993 248. RY ( 1) H 21 0.00063 0.46372 249. RY ( 1) H 22 0.00066 0.45993 250. RY ( 1) H 23 0.00083 0.47617 251. RY ( 1) C 24 0.00484 1.20738 252. RY ( 2) C 24 0.00420 0.60371 253. RY ( 3) C 24 0.00178 0.89428 254. RY ( 4) C 24 0.00093 1.77124 255. RY ( 5) C 24 0.00050 1.29603 256. RY ( 6) C 24 0.00016 2.15094 257. RY ( 7) C 24 0.00014 1.87099 258. RY ( 8) C 24 0.00007 3.92743 259. RY ( 9) C 24 0.00003 2.32455 260. RY (10) C 24 0.00001 1.93160 261. RY ( 1) C 25 0.00455 1.10904 262. RY ( 2) C 25 0.00206 0.67321 263. RY ( 3) C 25 0.00095 1.15795 264. RY ( 4) C 25 0.00047 1.17971 265. RY ( 5) C 25 0.00021 0.93657 266. RY ( 6) C 25 0.00009 2.23171 267. RY ( 7) C 25 0.00004 3.50446 268. RY ( 8) C 25 0.00001 1.64531 269. RY ( 9) C 25 0.00001 2.57386 270. RY (10) C 25 0.00000 2.19260 271. RY ( 1) C 26 0.00490 1.13920 272. RY ( 2) C 26 0.00242 0.59929 273. RY ( 3) C 26 0.00066 1.55494 274. RY ( 4) C 26 0.00034 0.84025 275. RY ( 5) C 26 0.00017 1.32762 276. RY ( 6) C 26 0.00009 1.79948 277. RY ( 7) C 26 0.00004 4.02458 278. RY ( 8) C 26 0.00000 2.03667 279. RY ( 9) C 26 0.00000 1.58220 280. RY (10) C 26 0.00000 2.23903 281. RY ( 1) C 27 0.00468 1.14860 282. RY ( 2) C 27 0.00220 0.59529 283. RY ( 3) C 27 0.00056 1.80322 284. RY ( 4) C 27 0.00035 0.60316 285. RY ( 5) C 27 0.00012 2.22612 286. RY ( 6) C 27 0.00009 0.88329 287. RY ( 7) C 27 0.00004 4.05392 288. RY ( 8) C 27 0.00000 2.03124 289. RY ( 9) C 27 0.00000 1.58272 290. RY (10) C 27 0.00000 2.24539 291. RY ( 1) C 28 0.00490 1.13920 292. RY ( 2) C 28 0.00242 0.59929 293. RY ( 3) C 28 0.00072 1.45573 294. RY ( 4) C 28 0.00032 0.93884 295. RY ( 5) C 28 0.00017 1.32762 296. RY ( 6) C 28 0.00009 1.79948 297. RY ( 7) C 28 0.00004 4.02458 298. RY ( 8) C 28 0.00000 2.03667 299. RY ( 9) C 28 0.00000 1.58217 300. RY (10) C 28 0.00000 2.23903 301. RY ( 1) C 29 0.00455 1.10904 302. RY ( 2) C 29 0.00206 0.67321 303. RY ( 3) C 29 0.00082 1.19767 304. RY ( 4) C 29 0.00051 1.14018 305. RY ( 5) C 29 0.00021 0.93657 306. RY ( 6) C 29 0.00009 2.23171 307. RY ( 7) C 29 0.00004 3.50446 308. RY ( 8) C 29 0.00001 1.64593 309. RY ( 9) C 29 0.00001 2.57386 310. RY (10) C 29 0.00000 2.19260 311. RY ( 1) H 30 0.00083 0.47617 312. RY ( 1) H 31 0.00066 0.45993 313. RY ( 1) H 32 0.00063 0.46372 314. RY ( 1) H 33 0.00066 0.45993 315. RY ( 1) H 34 0.00083 0.47617 ------------------------------- Total Lewis 123.92610 ( 96.8173%) Valence non-Lewis 3.89275 ( 3.0412%) Rydberg non-Lewis 0.18115 ( 0.1415%) ------------------------------- Total unit 1 128.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 13 S 1 24 D 2 3 S 2 7 S 3 4 S 3 12 D 4 5 S 4 11 S 5 6 S 5 10 D 6 7 S 6 9 S 7 8 D 13 14 S 13 18 S 14 15 S 14 23 D 15 16 S 15 22 S 16 17 S 16 21 D 17 18 S 17 20 S 18 19 D 24 25 S 24 29 S 25 26 S 25 34 D 26 27 S 26 33 S 27 28 S 27 32 D 28 29 S 28 31 S 29 30 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 D3h symmetry, 12 symmetry operator(s), 12 unique atom permutation(s) 68 initial TOPO matrices: NLS = 1; NBI = 67; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 56/92 0.07552359 60 736 0 1272 0 1.500 1.271 NRT is limited to 10000 resonance structures, which is insufficient for the present analysis. Use the $NBO keylist to increase NRTRES. Warning: NRT search terminated; reporting results for last minimization QPNRT(416/1208): D(0)=0.11373737; D(w)=0.07492956; dbmax=1.500; dbrms=1.271 Timing(sec): search=217.33; Gram matrix=108.67; minimize=47.29; other=11.57 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 1 0 0 0 0 2. C 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 3. C 0 2 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 4. C 0 0 1 0 2 0 0 0 0 0 1 0 0 0 0 0 0 5. C 0 0 0 2 0 1 0 0 0 1 0 0 0 0 0 0 0 6. C 0 0 0 0 1 0 2 0 1 0 0 0 0 0 0 0 0 7. C 0 1 0 0 0 2 0 1 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13. C 1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 14. C 0 0 0 0 0 0 0 0 0 0 0 0 1 0 2 0 0 15. C 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 1 0 16. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 2 17. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 18. C 0 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 1 19. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 21. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 22. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 23. H 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 24. C 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 25. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 26. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 27. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 28. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 29. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 31. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 32. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 33. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 34. H 0 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 26 27 28 29 30 31 32 33 34 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 2. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 5. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 7. C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13. C 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14. C 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 15. C 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 16. C 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 17. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 0 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. C 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 25. C 0 0 0 0 0 0 2 0 1 0 0 0 0 0 0 0 1 26. C 0 0 0 0 0 0 0 1 0 2 0 0 0 0 0 1 0 27. C 0 0 0 0 0 0 0 0 2 0 1 0 0 0 1 0 0 28. C 0 0 0 0 0 0 0 0 0 1 0 2 0 1 0 0 0 29. C 0 0 0 0 0 0 0 0 0 0 2 0 1 0 0 0 0 30. H 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 31. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 32. H 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 33. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 34. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 0.71 2 0.71 C 1- C 13, ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29 3 0.71 C 1- C 2, ( C 1- C 24), ( C 2- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29 4 0.71 C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 5 0.71 C 1- C 13, ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 13- C 18), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 6 0.71 C 1- C 2, ( C 1- C 24), ( C 2- C 7), C 24- C 29 7 0.71 C 1- C 2, ( C 1- C 24), ( C 2- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 8 0.71 C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18 9 0.71 C 1- C 13, ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 13- C 18), C 24- C 29 10 0.71 C 1- C 2, ( C 1- C 24), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 24- C 29 11 0.71 C 1- C 13, ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 12 0.71 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7) 13 0.71 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 24- C 25), C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 14 0.71 C 1- C 2, ( C 1- C 24), ( C 2- C 7), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 15 0.71 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18 16 0.71 C 1- C 13, ( C 1- C 24), ( C 13- C 18), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 17 0.71 C 1- C 13, ( C 1- C 24), ( C 13- C 18), C 24- C 29 18 0.71 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 19 0.71 C 1- C 2, ( C 1- C 24), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 20 0.71 C 1- C 13, ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 21 0.71 C 1- C 2, ( C 1- C 24), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 22 0.71 C 1- C 13, ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29 23 0.71 C 1- C 2, ( C 1- C 24), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29 24 0.71 ( C 24- C 25), C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 25 0.71 C 1- C 2, ( C 1- C 24), ( C 2- C 3), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29 26 0.71 C 1- C 13, ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 27 0.71 ( C 24- C 25), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 28 0.71 C 1- C 13, ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29 29 0.71 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 30 0.71 C 1- C 13, ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 13- C 14), C 24- C 29 31 0.71 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 24- C 25), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 32 0.71 C 1- C 2, ( C 1- C 24), ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 24- C 29 33 0.71 C 1- C 13, ( C 1- C 24), ( C 13- C 14), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 34 0.71 C 1- C 2, ( C 1- C 24), ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 35 0.71 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 24- C 25), C 24- C 29 36 0.71 C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 37 0.71 C 1- C 2, ( C 1- C 24), ( C 2- C 3), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 38 0.71 C 1- C 2, ( C 1- C 24), ( C 2- C 3), C 24- C 29 39 0.71 C 1- C 13, ( C 1- C 24), ( C 13- C 14), C 24- C 29 40 0.71 ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29 41 0.71 C 1- C 2, ( C 1- C 24), ( C 2- C 3), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 42 0.71 C 1- C 2, ( C 1- C 24), ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29 43 0.71 C 1- C 13, ( C 1- C 24), ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 44 0.71 C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29 45 0.71 C 1- C 13, ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 13- C 14), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 46 0.71 C 1- C 13, ( C 1- C 24), ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29 47 0.71 ( C 24- C 25), C 24- C 29 48 0.71 C 1- C 2, ( C 1- C 24), ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 49 0.59 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29 50 0.59 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 24- C 29 51 0.59 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 52 0.59 ( C 1- C 24), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 53 0.59 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29 54 0.59 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 55 0.59 ( C 1- C 24), C 24- C 29 56 0.59 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29) 57 0.39 ( C 1- C 24), C 13- C 14, C 13- C 14, ( C 13- C 18), ( C 13- C 18), ( C 14- C 15), ( C 14- H 23), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 18 58 0.39 ( C 1- C 24), C 2- C 3, ( C 2- C 7), ( C 3- H 12), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, C 7 59 0.39 ( C 1- C 24), C 2- C 3, ( C 2- C 7), ( C 3- H 12), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 7 60 0.39 ( C 1- C 24), C 24- C 25, ( C 25- H 34), C 29 61 0.39 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 25, ( C 25- H 34), C 29 62 0.39 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 24- C 25, ( C 25- H 34), C 29 63 0.39 ( C 1- C 24), C 13- C 14, C 13- C 14, ( C 13- C 18), ( C 13- C 18), ( C 14- C 15), ( C 14- H 23), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, C 18 64 0.39 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, C 13- C 14, ( C 13- C 18), ( C 13- C 18), ( C 14- C 15), ( C 14- H 23), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 18 65 0.39 ( C 1- C 24), C 2- C 3, ( C 2- C 7), ( C 3- H 12), C 24- C 29, C 7 66 0.39 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 25, ( C 25- H 34), C 29 67 0.39 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, C 13- C 14, ( C 13- C 18), ( C 13- C 18), ( C 14- C 15), ( C 14- H 23), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, C 18 68 0.39 ( C 1- C 24), C 2- C 3, ( C 2- C 7), ( C 3- H 12), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 7 69 0.39 ( C 1- C 24), ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 7- H 8), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 3 70 0.39 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 13- C 14), C 13- C 18, ( C 18- H 19), C 24- C 29, C 14 71 0.39 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), ( C 24- C 25), C 24- C 29, C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), ( C 29- H 30), C 25 72 0.39 ( C 1- C 24), ( C 24- C 25), ( C 24- C 25), C 24- C 29, C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), ( C 29- H 30), C 25 73 0.39 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), ( C 24- C 25), C 24- C 29, C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), ( C 29- H 30), C 25 74 0.39 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 13- C 14), C 13- C 18, ( C 18- H 19), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 14 75 0.39 ( C 1- C 24), ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 7- H 8), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, C 3 76 0.39 ( C 1- C 24), ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 7- H 8), C 24- C 29, C 3 77 0.39 ( C 1- C 24), ( C 13- C 14), C 13- C 18, ( C 18- H 19), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 14 78 0.39 ( C 1- C 24), ( C 13- C 14), C 13- C 18, ( C 18- H 19), C 24- C 29, C 14 79 0.39 ( C 1- C 24), ( C 2- C 3), ( C 2- C 3), C 2- C 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27- C 28, ( C 28- C 29), ( C 28- C 29), C 28 140 0.28 ( C 1- C 13), ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 18, ( C 17- C 18), C 24- C 29, C 17 141 0.28 ( C 1- C 24), ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 25, C 24- C 29, ( C 25- C 26), C 26 142 0.28 ( C 1- C 13), ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, C 13- C 14, ( C 13- C 18), ( C 14- C 15), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 15 143 0.28 ( C 1- C 2), ( C 1- C 24), C 2- C 3, ( C 3- C 4), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 4 144 0.28 ( C 1- C 13), ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, C 13- C 14, ( C 13- C 18), ( C 14- C 15), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, C 15 145 0.28 ( C 1- C 2), ( C 1- C 24), C 2- C 3, ( C 3- C 4), C 24- C 29, C 4 146 0.28 ( C 1- C 24), ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 25, C 24- C 29, ( C 25- C 26), C 26 147 0.28 ( C 1- C 2), ( C 1- C 24), C 2- C 3, ( C 3- C 4), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 4 148 0.28 ( C 1- C 13), ( C 1- C 24), C 13- C 14, C 13- C 14, ( C 13- C 18), ( C 14- C 15), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 15 149 0.28 ( C 1- C 2), ( C 1- C 24), C 2- C 3, ( C 3- C 4), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, C 4 150 0.28 ( C 1- C 24), ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 24- C 25, C 24- C 29, ( C 25- C 26), C 26 151 0.28 ( C 1- C 24), ( C 1- C 24), C 24- C 25, C 24- C 29, ( C 25- C 26), C 26 152 0.28 ( C 1- C 13), ( C 1- C 24), C 13- C 14, C 13- C 14, ( C 13- C 18), ( C 14- C 15), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, C 15 153 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 18- H 19), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 19 154 0.22 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, ( C 27- C 28), C 28- C 29, ( C 29- H 30), H 30 155 0.22 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 18- H 19), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 19 156 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, ( C 27- C 28), C 28- C 29, ( C 29- H 30), H 30 157 0.22 ( C 1- C 24), ( C 5- C 6), C 6- C 7, ( C 7- H 8), C 24- C 29, H 8 158 0.22 ( C 1- C 24), ( C 5- C 6), C 6- C 7, ( C 7- H 8), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, H 8 159 0.22 ( C 1- C 24), ( C 5- C 6), C 6- C 7, ( C 7- H 8), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 8 160 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 24- C 29, ( C 27- C 28), C 28- C 29, ( C 29- H 30), H 30 161 0.22 ( C 1- C 24), ( C 5- C 6), C 6- C 7, ( C 7- H 8), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 8 162 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 18- H 19), C 24- C 29, H 19 163 0.22 ( C 1- C 24), C 24- C 29, ( C 27- C 28), C 28- C 29, ( C 29- H 30), H 30 164 0.22 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 18- H 19), C 24- C 29, H 19 165 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 3- H 12), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, H 12 166 0.22 ( C 1- C 24), C 14- C 15, ( C 14- H 23), ( C 15- C 16), C 24- C 29, H 23 167 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 14- C 15, ( C 14- H 23), ( C 15- C 16), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 23 168 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, C 25- C 26, ( C 25- H 34), ( C 26- C 27), ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 34 169 0.22 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, C 25- C 26, ( C 25- H 34), ( C 26- C 27), ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 34 170 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 3- H 12), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 12 171 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, C 25- C 26, ( C 25- H 34), ( C 26- C 27), ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 34 172 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 14- C 15, ( C 14- H 23), ( C 15- C 16), C 24- C 29, H 23 173 0.22 ( C 1- C 24), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, C 25- C 26, ( C 25- H 34), ( C 26- C 27), ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 34 174 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 3- H 12), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 12 175 0.22 ( C 1- C 24), C 14- C 15, ( C 14- H 23), ( C 15- C 16), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 23 176 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 3- H 12), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 24- C 29, H 12 177 0.22 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, C 27- C 28, ( C 27- H 32), ( C 28- C 29), ( C 28- C 29), H 32 178 0.22 ( C 1- C 24), C 16- C 17, ( C 16- H 21), ( C 17- C 18), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 21 179 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 10), ( C 6- C 7), ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, H 10 180 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 16- C 17, ( C 16- H 21), ( C 17- C 18), C 24- C 29, H 21 181 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 10), ( C 6- C 7), ( C 6- C 7), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 10 182 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, C 27- C 28, ( C 27- H 32), ( C 28- C 29), ( C 28- C 29), H 32 183 0.22 ( C 1- C 24), C 16- C 17, ( C 16- H 21), ( C 17- C 18), C 24- C 29, H 21 184 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 10), ( C 6- C 7), ( C 6- C 7), C 24- C 29, H 10 185 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 5- H 10), ( C 6- C 7), ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 10 186 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, C 27- C 28, ( C 27- H 32), ( C 28- C 29), ( C 28- C 29), H 32 187 0.22 ( C 1- C 24), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, C 27- C 28, ( C 27- H 32), ( C 28- C 29), ( C 28- C 29), H 32 188 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 16- C 17, ( C 16- H 21), ( C 17- C 18), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 21 189 0.22 ( C 1- C 24), ( C 3- C 4), C 4- C 5, ( C 5- H 10), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 10 190 0.22 ( C 1- C 24), C 24- C 29, ( C 25- C 26), C 26- C 27, ( C 27- H 32), H 32 191 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), ( C 14- C 15), C 15- C 16, C 15- C 16, ( C 16- C 17), ( C 16- H 21), C 17- C 18, C 24- C 29, H 21 192 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 24- C 29, ( C 25- C 26), C 26- C 27, ( C 27- H 32), H 32 193 0.22 ( C 1- C 24), ( C 3- C 4), C 4- C 5, ( C 5- H 10), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, H 10 194 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, ( C 25- C 26), C 26- C 27, ( C 27- H 32), H 32 195 0.22 ( C 1- C 24), ( C 3- C 4), C 4- C 5, ( C 5- H 10), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 10 196 0.22 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), ( C 14- C 15), C 15- C 16, C 15- C 16, ( C 16- C 17), ( C 16- H 21), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 21 197 0.22 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), ( C 14- C 15), C 15- C 16, C 15- C 16, ( C 16- C 17), ( C 16- H 21), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 21 198 0.22 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), ( C 14- C 15), C 15- C 16, C 15- C 16, ( C 16- C 17), ( C 16- H 21), C 17- C 18, C 24- C 29, H 21 199 0.22 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, ( C 25- C 26), C 26- C 27, ( C 27- H 32), H 32 200 0.22 ( C 1- C 24), ( C 3- C 4), C 4- C 5, ( C 5- H 10), C 24- C 29, H 10 201 0.20 ( C 1- C 24), ( C 24- C 25), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, C 25- C 26, ( C 26- C 27), ( C 26- H 33), C 27- C 28, ( C 28- C 29), H 33 202 0.20 ( C 1- C 24), ( C 13- C 14), C 14- C 15, ( C 15- H 22), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 22 203 0.20 ( C 1- C 24), ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 11), C 5- C 6, ( C 6- C 7), C 24- C 29, H 11 204 0.20 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 13- C 14), C 14- C 15, ( C 15- H 22), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 22 205 0.20 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 24- C 25), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, C 25- C 26, ( C 26- C 27), ( C 26- H 33), C 27- C 28, ( C 28- C 29), H 33 206 0.20 ( C 1- C 24), ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 11), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, H 11 207 0.20 ( C 1- C 24), ( C 13- C 14), C 14- C 15, ( C 15- H 22), C 24- C 29, H 22 208 0.20 ( C 1- C 24), ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 11), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 11 209 0.20 ( C 1- C 24), ( C 2- C 3), ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 4- C 5), ( C 4- H 11), C 5- C 6, ( C 6- C 7), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 11 210 0.20 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, C 25- C 26, ( C 26- C 27), ( C 26- H 33), C 27- C 28, ( C 28- C 29), H 33 211 0.20 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, C 25- C 26, ( C 26- C 27), ( C 26- H 33), C 27- C 28, ( C 28- C 29), H 33 212 0.20 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 13- C 14), C 14- C 15, ( C 15- H 22), C 24- C 29, H 22 213 0.20 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 17- H 20), C 24- C 29, H 20 214 0.20 ( C 1- C 24), ( C 2- C 7), C 6- C 7, ( C 6- H 9), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, H 9 215 0.20 ( C 1- C 24), C 28- C 29, ( C 28- H 31), H 31 216 0.20 ( C 1- C 24), ( C 2- C 7), C 6- C 7, ( C 6- H 9), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 9 217 0.20 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 28- C 29, ( C 28- H 31), H 31 218 0.20 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 17- H 20), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 20 219 0.20 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 28- C 29, ( C 28- H 31), H 31 220 0.20 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 17- H 20), C 24- C 29, H 20 221 0.20 ( C 1- C 24), ( C 2- C 7), C 6- C 7, ( C 6- H 9), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 9 222 0.20 ( C 1- C 24), ( C 2- C 7), C 6- C 7, ( C 6- H 9), C 24- C 29, H 9 223 0.20 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 28- C 29, ( C 28- H 31), H 31 224 0.20 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 17- H 20), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 20 225 0.16 ( C 1- C 24), C 24- C 29, ( C 27- C 28), C 28- C 29, ( C 29- H 30), C 27 226 0.16 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 18- H 19), C 24- C 29, C 16 227 0.16 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 24- C 29, ( C 27- C 28), C 28- C 29, ( C 29- H 30), C 27 228 0.16 ( C 1- C 24), ( C 5- C 6), C 6- C 7, ( C 7- H 8), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, C 5 229 0.16 ( C 1- C 24), ( C 5- C 6), C 6- C 7, ( C 7- H 8), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 5 230 0.16 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 18- H 19), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 16 231 0.16 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, ( C 27- C 28), C 28- C 29, ( C 29- H 30), C 27 232 0.16 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 18- H 19), C 24- C 29, C 16 233 0.16 ( C 1- C 24), ( C 5- C 6), C 6- C 7, ( C 7- H 8), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 5 234 0.16 ( C 1- C 24), ( C 5- C 6), C 6- C 7, ( C 7- H 8), C 24- C 29, C 5 235 0.16 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), ( C 16- C 17), C 17- C 18, C 17- C 18, ( C 18- H 19), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 16 236 0.16 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, ( C 27- C 28), C 28- C 29, ( C 29- H 30), C 27 237 0.16 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, C 25- C 26, ( C 25- H 34), ( C 26- C 27), ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 27 238 0.16 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 14- C 15, ( C 14- H 23), ( C 15- C 16), C 24- C 29, C 16 239 0.16 ( C 1- C 24), C 14- C 15, ( C 14- H 23), ( C 15- C 16), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 16 240 0.16 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 3- H 12), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, C 5 241 0.16 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 3- H 12), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 5 242 0.16 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, C 25- C 26, ( C 25- H 34), ( C 26- C 27), ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 27 243 0.16 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 3- H 12), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 24- C 29, C 5 244 0.16 ( C 1- C 24), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, C 25- C 26, ( C 25- H 34), ( C 26- C 27), ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 27 245 0.16 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, C 3- C 4, ( C 3- H 12), ( C 4- C 5), ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 5 246 0.16 ( C 1- C 24), C 14- C 15, ( C 14- H 23), ( C 15- C 16), C 24- C 29, C 16 247 0.16 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 14- C 15, ( C 14- H 23), ( C 15- C 16), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 16 248 0.16 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, C 25- C 26, ( C 25- H 34), ( C 26- C 27), ( C 26- C 27), C 27- C 28, ( C 28- C 29), C 27 249 0.13 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), ( C 26- C 27), C 27- C 28, C 27- C 28, ( C 28- C 29), ( C 28- H 31), H 31 250 0.13 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 9), C 24- C 29, H 9 251 0.13 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 15- C 16), C 16- C 17, ( C 17- H 20), C 24- C 29, H 20 252 0.13 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), ( C 26- C 27), C 27- C 28, C 27- C 28, ( C 28- C 29), ( C 28- H 31), H 31 253 0.13 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 9), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 9 254 0.13 ( C 1- C 24), ( C 15- C 16), C 16- C 17, ( C 17- H 20), C 24- C 29, H 20 255 0.13 ( C 1- C 24), ( C 15- C 16), C 16- C 17, ( C 17- H 20), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 20 256 0.13 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 9), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, H 9 257 0.13 ( C 1- C 24), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), ( C 26- C 27), C 27- C 28, C 27- C 28, ( C 28- C 29), ( C 28- H 31), H 31 258 0.13 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 15- C 16), C 16- C 17, ( C 17- H 20), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 20 259 0.13 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), ( C 4- C 5), C 5- C 6, C 5- C 6, ( C 6- C 7), ( C 6- H 9), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 9 260 0.13 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), ( C 26- C 27), C 27- C 28, C 27- C 28, ( C 28- C 29), ( C 28- H 31), H 31 261 0.13 ( C 1- C 24), C 4- C 5, ( C 4- H 11), ( C 5- C 6), C 24- C 29, H 11 262 0.13 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, C 15- C 16, ( C 15- H 22), ( C 16- C 17), ( C 16- C 17), C 17- C 18, C 24- C 29, H 22 263 0.13 ( C 1- C 24), C 24- C 29, C 26- C 27, ( C 26- H 33), ( C 27- C 28), H 33 264 0.13 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, C 26- C 27, ( C 26- H 33), ( C 27- C 28), H 33 265 0.13 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, C 15- C 16, ( C 15- H 22), ( C 16- C 17), ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 22 266 0.13 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, C 26- C 27, ( C 26- H 33), ( C 27- C 28), H 33 267 0.13 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, C 15- C 16, ( C 15- H 22), ( C 16- C 17), ( C 16- C 17), C 17- C 18, C 24- C 29, H 22 268 0.13 ( C 1- C 24), C 4- C 5, ( C 4- H 11), ( C 5- C 6), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, C 24- C 29, H 11 269 0.13 ( C 1- C 24), C 4- C 5, ( C 4- H 11), ( C 5- C 6), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 11 270 0.13 ( C 1- C 24), C 4- C 5, ( C 4- H 11), ( C 5- C 6), ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 11 271 0.13 ( C 1- C 24), C 13- C 14, ( C 13- C 18), ( C 14- C 15), C 15- C 16, C 15- C 16, ( C 15- H 22), ( C 16- C 17), ( C 16- C 17), C 17- C 18, ( C 24- C 25), C 24- C 29, C 24- C 29, C 25- C 26, ( C 26- C 27), C 27- C 28, ( C 28- C 29), H 22 272 0.13 ( C 1- C 24), ( C 2- C 3), C 2- C 7, C 3- C 4, ( C 4- C 5), C 5- C 6, ( C 6- C 7), C 24- C 29, C 26- C 27, ( C 26- H 33), ( C 27- C 28), H 33 others 5.49 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 1.1298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.1346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.1298 0.0000 1.4351 0.0000 0.0000 0.0000 1.4351 0.0000 0.0000 c 0.9951 --- 1.3529 0.0000 0.0000 0.0000 1.3529 0.0000 0.0000 i 0.1346 --- 0.0822 0.0000 0.0000 0.0000 0.0822 0.0000 0.0000 3. C t 0.0000 1.4351 0.0000 1.5000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.3529 --- 1.4591 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0822 --- 0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.5000 0.0000 1.5000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.4591 --- 1.4922 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0409 --- 0.0078 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.5000 0.0000 1.5000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.4922 --- 1.4922 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0078 --- 0.0078 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 1.5000 0.0000 1.5000 0.0000 1.0000 c 0.0000 0.0000 0.0000 0.0000 1.4922 --- 1.4591 0.0000 0.7329 i 0.0000 0.0000 0.0000 0.0000 0.0078 --- 0.0409 0.0000 0.2671 7. C t 0.0000 1.4351 0.0000 0.0000 0.0000 1.5000 0.0000 1.0000 0.0000 c 0.0000 1.3529 0.0000 0.0000 0.0000 1.4591 --- 0.7449 0.0000 i 0.0000 0.0822 0.0000 0.0000 0.0000 0.0409 --- 0.2551 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7449 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2551 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7329 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2671 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7329 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2671 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7329 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2671 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 1.1298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. 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 15. 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 16. 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 17. 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 18. 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 19. 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 20. 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 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. C t 1.1298 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1346 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. 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 26. 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 27. 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 28. 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 29. 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 30. 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 31. 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 32. 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 33. 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 34. 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 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 1.1298 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1346 0.0000 0.0000 0.0000 0.0000 0.0000 2. 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 3. C t 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. C t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2671 0.0000 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 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 7. 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 8. 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 9. 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 10. 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 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. 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 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 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 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. C t 0.0000 0.0000 0.0000 0.0000 1.4351 0.0000 0.0000 0.0000 1.4351 c 0.0000 0.0000 0.0000 --- 1.3529 0.0000 0.0000 0.0000 1.3529 i 0.0000 0.0000 0.0000 --- 0.0822 0.0000 0.0000 0.0000 0.0822 14. C t 0.0000 0.0000 0.0000 1.4351 0.0000 1.5000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 1.3529 --- 1.4591 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0822 --- 0.0409 0.0000 0.0000 0.0000 15. C t 0.0000 0.0000 0.0000 0.0000 1.5000 0.0000 1.5000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 1.4591 --- 1.4922 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0409 --- 0.0078 0.0000 0.0000 16. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.5000 0.0000 1.5000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.4922 --- 1.4922 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 --- 0.0078 0.0000 17. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5000 0.0000 1.5000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4922 --- 1.4591 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 --- 0.0409 18. C t 0.0000 0.0000 0.0000 1.4351 0.0000 0.0000 0.0000 1.5000 0.0000 c 0.0000 0.0000 0.0000 1.3529 0.0000 0.0000 0.0000 1.4591 --- i 0.0000 0.0000 0.0000 0.0822 0.0000 0.0000 0.0000 0.0409 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7449 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2551 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7329 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2671 0.0000 21. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7329 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2671 0.0000 0.0000 22. H t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7329 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2671 0.0000 0.0000 0.0000 23. H t 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7449 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2551 0.0000 0.0000 0.0000 0.0000 24. 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 25. 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 26. 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 27. 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 28. 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 29. 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 30. 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 31. 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 32. 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 33. 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 34. 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 26 27 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.1298 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.9951 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1346 0.0000 0.0000 0.0000 2. 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 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 0.0000 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 5. 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 6. 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 7. 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 8. 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 9. 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 10. 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 11. 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 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. 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 14. C t 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7449 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2551 0.0000 0.0000 0.0000 0.0000 15. C t 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7329 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2671 0.0000 0.0000 0.0000 0.0000 0.0000 16. C t 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.7329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.2671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. C t 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7329 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. C t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. 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 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. 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 i 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 i 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 i 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 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 24. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4351 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 1.3529 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0822 0.0000 0.0000 25. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4351 0.0000 1.5000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3529 --- 1.4591 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0822 --- 0.0409 0.0000 26. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5000 0.0000 1.5000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4591 --- 1.4922 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0409 --- 0.0078 27. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4922 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 --- 28. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4922 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 29. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.4351 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 1.3529 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0822 0.0000 0.0000 0.0000 30. 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 31. 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 32. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7329 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2671 33. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7329 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2671 0.0000 34. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7449 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2551 0.0000 0.0000 Atom 28 29 30 31 32 33 34 ---- ------ ------ ------ ------ ------ ------ ------ 1. 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 2. 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 3. 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 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. 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 9. 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 10. 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 11. 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 12. 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 13. 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 14. 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 15. 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 16. 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 17. 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 18. 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 19. 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 20. 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 21. 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 22. 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 23. 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 24. C t 0.0000 1.4351 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 1.3529 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0822 0.0000 0.0000 0.0000 0.0000 0.0000 25. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7449 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2551 26. C t 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7329 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2671 0.0000 27. C t 1.5000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 c 1.4922 0.0000 0.0000 0.0000 0.7329 0.0000 0.0000 i 0.0078 0.0000 0.0000 0.0000 0.2671 0.0000 0.0000 28. C t 0.0000 1.5000 0.0000 1.0000 0.0000 0.0000 0.0000 c --- 1.4591 0.0000 0.7329 0.0000 0.0000 0.0000 i --- 0.0409 0.0000 0.2671 0.0000 0.0000 0.0000 29. C t 1.5000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 c 1.4591 --- 0.7449 0.0000 0.0000 0.0000 0.0000 i 0.0409 --- 0.2551 0.0000 0.0000 0.0000 0.0000 30. H t 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7449 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2551 --- 0.0000 0.0000 0.0000 0.0000 31. H t 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7329 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.2671 0.0000 0.0000 --- 0.0000 0.0000 0.0000 32. 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 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 33. 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 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 34. 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 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.3893 2.9854 0.4039 6.7787 2. C 4.0000 3.7010 0.2990 8.0000 3. C 3.9351 3.5569 0.3782 7.8702 4. C 4.0000 3.6842 0.3158 8.0000 5. C 4.0000 3.7174 0.2826 8.0000 6. C 4.0000 3.6842 0.3158 8.0000 7. C 3.9351 3.5569 0.3782 7.8702 8. H 1.0000 0.7449 0.2551 2.0000 9. H 1.0000 0.7329 0.2671 2.0000 10. H 1.0000 0.7329 0.2671 2.0000 11. H 1.0000 0.7329 0.2671 2.0000 12. H 1.0000 0.7449 0.2551 2.0000 13. C 4.0000 3.7010 0.2990 8.0000 14. C 3.9351 3.5569 0.3782 7.8702 15. C 4.0000 3.6842 0.3158 8.0000 16. C 4.0000 3.7174 0.2826 8.0000 17. C 4.0000 3.6842 0.3158 8.0000 18. C 3.9351 3.5569 0.3782 7.8702 19. H 1.0000 0.7449 0.2551 2.0000 20. H 1.0000 0.7329 0.2671 2.0000 21. H 1.0000 0.7329 0.2671 2.0000 22. H 1.0000 0.7329 0.2671 2.0000 23. H 1.0000 0.7449 0.2551 2.0000 24. C 4.0000 3.7010 0.2990 8.0000 25. C 3.9351 3.5569 0.3782 7.8702 26. C 4.0000 3.6842 0.3158 8.0000 27. C 4.0000 3.7174 0.2826 8.0000 28. C 4.0000 3.6842 0.3158 8.0000 29. C 3.9351 3.5569 0.3782 7.8702 30. H 1.0000 0.7449 0.2551 2.0000 31. H 1.0000 0.7329 0.2671 2.0000 32. H 1.0000 0.7329 0.2671 2.0000 33. H 1.0000 0.7329 0.2671 2.0000 34. H 1.0000 0.7449 0.2551 2.0000 $NRTSTR $END NBO analysis completed in 389.10 CPU seconds (392 wall seconds) Maximum scratch memory used by NBO was 63047895 words (481.02 MB) Maximum scratch memory used by G16NBO was 159759 words (1.22 MB) Opening RunExU unformatted file "/scratch/webmo-13362/473918/Gau-3389.EUF" Read unf file /scratch/webmo-13362/473918/Gau-3389.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C19H15(+1) perpendicular trityl D3h NAtoms= 34 NBasis= 315 NBsUse= 315 ICharg= 1 Multip= 1 NE= 128 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 34 LenBuf= 4000 NRI=1 N= 34 Recovered energy= -732.739720010 dipole= -0.000000000000 -0.000000000000 0.000000015531 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\RB3LYP\6-31G(d)\C19H15(1+)\BESSELMAN\10-Apr-20 20\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivi ty\\C19H15(+1) perpendicular trityl D3h\\1,1\C\C,1,1.463987\C,2,1.4069 32354,1,119.6365486\C,3,1.393965198,2,118.9739989,1,180.,0\C,4,1.39466 9194,3,120.7496072,2,0.,0\C,5,1.394669194,4,119.825885,3,0.,0\C,6,1.39 3965198,5,120.7496072,4,0.,0\H,7,1.084985611,6,120.0836754,5,180.,0\H, 6,1.085851497,5,120.425907,4,180.,0\H,5,1.085095,4,120.0870575,3,180., 0\H,4,1.085851497,3,118.8244857,2,180.,0\H,3,1.084985611,2,120.9423257 ,7,180.,0\C,1,1.463987308,2,120.0000156,3,-90.,0\C,13,1.40693232,1,119 .6365461,2,89.99996595,0\C,14,1.393964712,13,118.9739962,1,-179.999994 9,0\C,15,1.394669269,14,120.7496128,13,0.00001476,0\C,16,1.394669269,1 5,119.8258743,14,0.00003337,0\C,17,1.393964712,16,120.7496128,15,-0.00 003337,0\H,18,1.084985912,17,120.0837038,16,-179.9999551,0\H,17,1.0858 51796,16,120.4258738,15,179.9999909,0\H,16,1.085094892,15,120.0870628, 14,179.9999555,0\H,15,1.085851796,14,118.8245134,13,-179.9999613,0\H,1 4,1.084985912,13,120.9423,18,179.9999966,0\C,1,1.463987308,2,120.00001 56,3,90.,0\C,24,1.40693232,1,119.6365461,2,-89.99996595,0\C,25,1.39396 4712,24,118.9739962,1,179.9999949,0\C,26,1.394669269,25,120.7496128,24 ,-0.00001476,0\C,27,1.394669269,26,119.8258743,25,-0.00003337,0\C,28,1 .393964712,27,120.7496128,26,0.00003337,0\H,29,1.084985912,28,120.0837 038,27,179.9999551,0\H,28,1.085851796,27,120.4258738,26,-179.9999909,0 \H,27,1.085094892,26,120.0870628,25,-179.9999555,0\H,26,1.085851796,25 ,118.8245134,24,179.9999613,0\H,25,1.084985912,24,120.9423,29,-179.999 9966,0\\Version=ES64L-G16RevC.01\State=1-A1\HF=-732.73972\RMSD=9.308e- 09\Dipole=0.,0.,0.\Quadrupole=-3.0585366,1.5292683,1.5292683,0.,0.,0.\ PG=C03V [C3(C1),3SGV(C6H5)]\\@ The archive entry for this job was punched. WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 1 hours 15 minutes 44.9 seconds. Elapsed time: 0 days 0 hours 6 minutes 51.7 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 10 11:52:25 2020.