Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/611625/Gau-23428.inp" -scrdir="/scratch/webmo-13362/611625/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23429. 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 20-May-2021 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=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=2/1,7; 99/5=1,9=1/99; ---- PPh3 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P 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 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 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 1 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 13 B17 1 A16 2 D15 0 H 18 B18 13 A17 1 D16 0 H 17 B19 18 A18 13 D17 0 H 16 B20 17 A19 18 D18 0 H 15 B21 16 A20 17 D19 0 H 14 B22 13 A21 1 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 1 D31 0 Variables: B1 1.85321 B2 1.40515 B3 1.39477 B4 1.39645 B5 1.39578 B6 1.40318 B7 1.08585 B8 1.08716 B9 1.08688 B10 1.087 B11 1.0877 B12 1.85321 B13 1.40318 B14 1.39662 B15 1.39578 B16 1.39645 B17 1.40515 B18 1.0877 B19 1.087 B20 1.08688 B21 1.08716 B22 1.08585 B23 1.85321 B24 1.40515 B25 1.39477 B26 1.39645 B27 1.39578 B28 1.39662 B29 1.08585 B30 1.08716 B31 1.08688 B32 1.087 B33 1.0877 A1 116.84817 A2 120.89068 A3 120.0293 A4 119.66575 A5 124.62673 A6 119.80681 A7 120.05483 A8 120.16182 A9 119.82447 A10 119.51228 A11 102.58552 A12 124.62672 A13 120.61479 A14 120.28381 A15 119.66579 A16 116.84817 A17 119.5123 A18 119.82446 A19 120.1618 A20 120.05483 A21 119.80683 A22 102.58552 A23 116.84817 A24 120.89068 A25 120.02927 A26 119.66578 A27 120.28381 A28 119.57788 A29 120.05484 A30 120.16178 A31 119.82448 A32 119.5123 D1 -179.59225 D2 0.90494 D3 -0.19099 D4 -178.45403 D5 -0.83137 D6 179.69274 D7 179.40133 D8 -179.7535 D9 0.1294 D10 -90.24429 D11 -14.87519 D12 178.9094 D13 0.21545 D14 -0.36438 D15 163.57884 D16 0.12939 D17 -179.75351 D18 179.40132 D19 179.69274 D20 -0.83137 D21 163.57883 D22 -90.24429 D23 -179.59224 D24 0.90495 D25 -0.19101 D26 -0.36435 D27 179.95683 D28 179.69278 D29 179.40134 D30 -179.75352 D31 0.12941 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.853212 3 6 0 1.253683 0.000000 2.487817 4 6 0 1.352023 -0.008518 3.879087 5 6 0 0.195522 -0.036297 4.661261 6 6 0 -1.056044 -0.051387 4.043555 7 6 0 -1.154215 -0.031151 2.650537 8 1 0 -2.133698 -0.043910 2.182013 9 1 0 -1.960425 -0.078066 4.646299 10 1 0 0.269803 -0.052800 5.745471 11 1 0 2.330795 -0.004317 4.351901 12 1 0 2.159235 0.002138 1.885269 13 6 0 -0.007712 1.808667 -0.403809 14 6 0 -0.308475 2.828720 0.511584 15 6 0 -0.267027 4.169183 0.121729 16 6 0 0.070856 4.510972 -1.188698 17 6 0 0.375439 3.505453 -2.108601 18 6 0 0.345172 2.167500 -1.715737 19 1 0 0.602430 1.391121 -2.432777 20 1 0 0.647007 3.763236 -3.129074 21 1 0 0.103235 5.554770 -1.489930 22 1 0 -0.500420 4.947122 0.844400 23 1 0 -0.572056 2.575834 1.534148 24 6 0 -1.734906 -0.511307 -0.403809 25 6 0 -1.973474 -1.888601 -0.547304 26 6 0 -3.246270 -2.366199 -0.859179 27 6 0 -4.300704 -1.471165 -1.051911 28 6 0 -4.074220 -0.099573 -0.926834 29 6 0 -2.802176 0.377576 -0.603142 30 1 0 -2.638676 1.446944 -0.509429 31 1 0 -4.889410 0.603126 -1.080444 32 1 0 -5.291206 -1.840450 -1.304572 33 1 0 -3.412209 -3.435508 -0.962177 34 1 0 -1.153035 -2.590866 -0.417692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 C 1.853212 0.000000 3 C 2.785848 1.405149 0.000000 4 C 4.107962 2.435612 1.394768 0.000000 5 C 4.665501 2.815081 2.417619 1.396446 0.000000 6 C 4.179498 2.432174 2.785283 2.414057 1.395781 7 C 2.891113 1.403179 2.413591 2.791250 2.421740 8 H 3.052176 2.159330 3.401440 3.877056 3.401763 9 H 5.043556 3.413311 3.872419 3.400847 2.156403 10 H 5.752045 3.901956 3.403398 2.157904 1.086877 11 H 4.936767 3.417026 2.152905 1.086998 2.157804 12 H 2.866451 2.159474 1.087701 2.151050 3.400556 13 C 1.853212 2.892314 3.636466 4.847085 5.394453 14 C 2.891113 3.145915 3.787808 4.706087 5.067756 15 C 4.179498 4.522325 5.029216 5.847413 6.205429 16 C 4.665501 5.441242 5.938410 6.910111 7.410480 17 C 4.107963 5.303313 5.846929 7.011000 7.642473 18 C 2.785849 4.189821 4.815943 6.086941 6.748719 19 H 2.866451 4.546190 5.154764 6.508495 7.247653 20 H 4.936767 6.277240 6.788185 7.989837 8.679263 21 H 5.752045 6.484037 6.928309 7.831730 8.312984 22 H 5.043556 5.073672 5.500156 6.099118 6.315633 23 H 3.052176 2.657813 3.298140 3.984933 4.146232 24 C 1.853212 2.892314 4.189820 5.303313 5.441242 25 C 2.785849 3.636466 4.815943 5.846928 5.938410 26 C 4.107963 4.847085 6.086941 7.011000 6.910111 27 C 4.665501 5.394453 6.748719 7.642473 7.410481 28 C 4.179498 4.933340 6.329005 7.249088 7.032887 29 C 2.891113 3.745455 5.113373 6.123464 6.072184 30 H 3.052176 3.826008 5.121288 6.107628 6.080190 31 H 5.043556 5.733797 7.129785 7.995407 7.696270 32 H 5.752046 6.430842 7.784924 8.623154 8.303633 33 H 4.936767 5.601099 6.743569 7.607891 7.496227 34 H 2.866451 3.633054 4.576774 5.604119 5.842961 6 7 8 9 10 6 C 0.000000 7 C 1.396619 0.000000 8 H 2.150984 1.085847 0.000000 9 H 1.087160 2.152960 2.470606 0.000000 10 H 2.157404 3.406892 4.298271 2.486511 0.000000 11 H 3.401172 3.878228 4.964038 4.301939 2.488388 12 H 3.872865 3.400838 4.303424 4.959972 4.298155 13 C 4.933340 3.745454 3.826007 5.733797 6.430841 14 C 4.618300 3.670049 3.791276 5.317350 6.002594 15 C 5.815193 4.982447 5.047710 6.432608 7.052645 16 C 7.032887 6.072183 6.080190 7.696269 8.303632 17 C 7.249088 6.123464 6.107628 7.995408 8.623154 18 C 6.329005 5.113372 5.121288 7.129785 7.784923 19 H 6.839169 5.563160 5.553558 7.670727 8.311395 20 H 8.300502 7.144626 7.101713 9.055977 9.667573 21 H 7.961933 7.065916 7.059197 8.581424 9.155524 22 H 5.960571 5.335990 5.419152 6.468273 7.043647 23 H 3.665195 2.895100 3.117934 4.319286 5.035245 24 C 4.522325 3.145915 2.657813 5.073671 6.484037 25 C 5.029216 3.787808 3.298140 5.500156 6.928309 26 C 5.847414 4.706087 3.984934 6.099118 7.831730 27 C 6.205430 5.067756 4.146232 6.315633 8.312984 28 C 5.815193 4.618300 3.665195 5.960571 7.961934 29 C 4.982447 3.670049 2.895100 5.335990 7.065916 30 H 5.047710 3.791276 3.117934 5.419152 7.059197 31 H 6.432608 5.317350 4.319286 6.468273 8.581424 32 H 7.052646 6.002595 5.035245 7.043647 9.155525 33 H 6.485456 5.453429 4.798277 6.695902 8.366151 34 H 5.134305 3.995770 3.769238 5.710521 6.815485 11 12 13 14 15 11 H 0.000000 12 H 2.472600 0.000000 13 C 5.601098 3.633054 0.000000 14 C 5.453429 3.995769 1.403179 0.000000 15 C 6.485456 5.134305 2.432174 1.396619 0.000000 16 C 7.496226 5.842961 2.815081 2.421740 1.395781 17 C 7.607891 5.604119 2.435612 2.791250 2.414057 18 C 6.743569 4.576774 1.405149 2.413591 2.785283 19 H 7.139072 4.795669 2.159475 3.400838 3.872865 20 H 8.543687 6.447971 3.417026 3.878228 3.401172 21 H 8.366150 6.815485 3.901956 3.406892 2.157404 22 H 6.695901 5.710521 3.413311 2.152960 1.087160 23 H 4.798277 3.769238 2.159330 1.085847 2.150983 24 C 6.277240 4.546190 2.892314 3.745455 4.933340 25 C 6.788185 5.154763 4.189821 5.113373 6.329005 26 C 7.989837 6.508495 5.303313 6.123465 7.249089 27 C 8.679263 7.247652 5.441242 6.072184 7.032887 28 C 8.300502 6.839169 4.522325 4.982447 5.815194 29 C 7.144626 5.563160 3.145916 3.670050 4.618300 30 H 7.101713 5.553557 2.657814 2.895101 3.665196 31 H 9.055977 7.670726 5.073672 5.335990 5.960571 32 H 9.667573 8.311396 6.484037 7.065917 7.961934 33 H 8.543688 7.139072 6.277241 7.144627 8.300503 34 H 6.447971 4.795668 4.546190 5.563160 6.839170 16 17 18 19 20 16 C 0.000000 17 C 1.396446 0.000000 18 C 2.417619 1.394768 0.000000 19 H 3.400556 2.151050 1.087701 0.000000 20 H 2.157804 1.086998 2.152905 2.472600 0.000000 21 H 1.086878 2.157904 3.403398 4.298155 2.488388 22 H 2.156403 3.400847 3.872419 4.959972 4.301938 23 H 3.401762 3.877056 3.401440 4.303424 4.964038 24 C 5.394453 4.847086 3.636467 3.633055 5.601099 25 C 6.748719 6.086942 4.815943 4.576774 6.743569 26 C 7.642473 7.011001 5.846929 5.604120 7.607891 27 C 7.410480 6.910111 5.938410 5.842961 7.496227 28 C 6.205429 5.847414 5.029216 5.134305 6.485456 29 C 5.067756 4.706087 3.787809 3.995770 5.453429 30 H 4.146232 3.984934 3.298140 3.769238 4.798277 31 H 6.315633 6.099118 5.500156 5.710521 6.695902 32 H 8.312984 7.831731 6.928310 6.815486 8.366151 33 H 8.679263 7.989838 6.788186 6.447972 8.543688 34 H 7.247652 6.508496 5.154764 4.795669 7.139073 21 22 23 24 25 21 H 0.000000 22 H 2.486511 0.000000 23 H 4.298270 2.470606 0.000000 24 C 6.430841 5.733798 3.826008 0.000000 25 C 7.784924 7.129785 5.121288 1.405149 0.000000 26 C 8.623155 7.995408 6.107629 2.435612 1.394768 27 C 8.303632 7.696270 6.080190 2.815081 2.417619 28 C 7.052646 6.432608 5.047711 2.432174 2.785283 29 C 6.002595 5.317350 3.791277 1.403179 2.413591 30 H 5.035246 4.319287 3.117935 2.159330 3.401439 31 H 7.043648 6.468273 5.419152 3.413311 3.872419 32 H 9.155525 8.581425 7.059198 3.901956 3.403399 33 H 9.667574 9.055978 7.101714 3.417027 2.152906 34 H 8.311396 7.670727 5.553558 2.159475 1.087701 26 27 28 29 30 26 C 0.000000 27 C 1.396446 0.000000 28 C 2.414058 1.395781 0.000000 29 C 2.791250 2.421740 1.396619 0.000000 30 H 3.877056 3.401762 2.150983 1.085847 0.000000 31 H 3.400847 2.156403 1.087160 2.152960 2.470605 32 H 2.157904 1.086878 2.157405 3.406892 4.298271 33 H 1.086998 2.157804 3.401172 3.878228 4.964038 34 H 2.151050 3.400556 3.872865 3.400838 4.303424 31 32 33 34 31 H 0.000000 32 H 2.486511 0.000000 33 H 4.301939 2.488388 0.000000 34 H 4.959972 4.298155 2.472600 0.000000 Stoichiometry C18H15P Framework group C3[C3(P),X(C18H15)] Deg. of freedom 32 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 1.207458 2 6 0 0.000000 1.669878 0.403777 3 6 0 0.748658 2.677800 1.034687 4 6 0 0.800551 3.967849 0.506996 5 6 0 0.087645 4.277545 -0.653140 6 6 0 -0.671853 3.289494 -1.281728 7 6 0 -0.714246 1.994895 -0.759463 8 1 0 -1.309395 1.235309 -1.257349 9 1 0 -1.233319 3.524927 -2.182419 10 1 0 0.118766 5.284610 -1.060760 11 1 0 1.388411 4.733270 1.007113 12 1 0 1.291139 2.449307 1.949345 13 6 0 1.446157 -0.834939 0.403777 14 6 0 2.084753 -0.378892 -0.759463 15 6 0 3.184712 -1.062905 -1.281728 16 6 0 3.660640 -2.214675 -0.653140 17 6 0 3.035983 -2.677222 0.506996 18 6 0 1.944714 -1.987257 1.034687 19 1 0 1.475593 -2.342813 1.949345 20 1 0 3.404927 -3.569034 1.007113 21 1 0 4.517224 -2.745159 -1.060760 22 1 0 3.669336 -0.694378 -2.182419 23 1 0 1.724506 0.516315 -1.257349 24 6 0 -1.446157 -0.834939 0.403777 25 6 0 -2.693372 -0.690543 1.034687 26 6 0 -3.836534 -1.290627 0.506996 27 6 0 -3.748285 -2.062870 -0.653140 28 6 0 -2.512859 -2.226589 -1.281728 29 6 0 -1.370507 -1.616003 -0.759463 30 1 0 -0.415111 -1.751624 -1.257349 31 1 0 -2.436017 -2.830549 -2.182419 32 1 0 -4.635990 -2.539451 -1.060760 33 1 0 -4.793338 -1.164236 1.007113 34 1 0 -2.766732 -0.106494 1.949345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3497013 0.3497013 0.2081331 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 0.1941330000D+05 0.1851598923D-02 0.2909420000D+04 0.1420619174D-01 0.6613640000D+03 0.6999945928D-01 0.1857590000D+03 0.2400788603D+00 0.5919430000D+02 0.4847617180D+00 0.2003100000D+02 0.3351998050D+00 SP 6 1.00 0.000000000000 0.3394780000D+03 -0.2782170105D-02 0.4564616191D-02 0.8101010000D+02 -0.3604990135D-01 0.3369357188D-01 0.2587800000D+02 -0.1166310044D+00 0.1397548834D+00 0.9452210000D+01 0.9683280364D-01 0.3393617168D+00 0.3665660000D+01 0.6144180231D+00 0.4509206237D+00 0.1467460000D+01 0.4037980152D+00 0.2385858009D+00 SP 3 1.00 0.000000000000 0.2156230000D+01 -0.2529241139D+00 -0.1776531273D-01 0.7489970000D+00 0.3285184468D-01 0.2740581964D+00 0.2831450000D+00 0.1081254762D+01 0.7854215630D+00 SP 1 1.00 0.000000000000 0.9983170000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+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 319 symmetry adapted cartesian basis functions of A symmetry. There are 319 symmetry adapted basis functions of A symmetry. 319 basis functions, 616 primitive gaussians, 319 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1400.8013732498 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= 319 RedAO= T EigKep= 4.83D-04 NBF= 319 NBsUse= 319 1.00D-06 EigRej= -1.00D+00 NBFU= 319 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) Virtual (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1036.29823634 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0079 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) Virtual (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.08095 -10.19438 -10.19438 -10.19438 -10.19147 Alpha occ. eigenvalues -- -10.19147 -10.19147 -10.19116 -10.19116 -10.19116 Alpha occ. eigenvalues -- -10.19031 -10.19031 -10.19031 -10.19007 -10.19007 Alpha occ. eigenvalues -- -10.19007 -10.18960 -10.18960 -10.18960 -6.54830 Alpha occ. eigenvalues -- -4.71089 -4.71089 -4.70587 -0.85565 -0.84846 Alpha occ. eigenvalues -- -0.84846 -0.76680 -0.74365 -0.74365 -0.74330 Alpha occ. eigenvalues -- -0.73823 -0.73823 -0.64444 -0.60343 -0.60307 Alpha occ. eigenvalues -- -0.60307 -0.59207 -0.59207 -0.55448 -0.51437 Alpha occ. eigenvalues -- -0.51437 -0.49297 -0.45441 -0.45441 -0.44779 Alpha occ. eigenvalues -- -0.44344 -0.44344 -0.44069 -0.41946 -0.41868 Alpha occ. eigenvalues -- -0.41868 -0.40384 -0.40384 -0.36840 -0.36352 Alpha occ. eigenvalues -- -0.36352 -0.35900 -0.34252 -0.34252 -0.34226 Alpha occ. eigenvalues -- -0.31888 -0.31888 -0.26767 -0.25450 -0.25450 Alpha occ. eigenvalues -- -0.25242 -0.24704 -0.24704 -0.21143 Alpha virt. eigenvalues -- -0.01881 -0.01881 -0.00830 0.00175 0.00427 Alpha virt. eigenvalues -- 0.00427 0.06899 0.06899 0.09498 0.11043 Alpha virt. eigenvalues -- 0.11043 0.13898 0.14530 0.14530 0.15173 Alpha virt. eigenvalues -- 0.15566 0.15566 0.15893 0.16857 0.16857 Alpha virt. eigenvalues -- 0.17268 0.18523 0.19015 0.19015 0.20262 Alpha virt. eigenvalues -- 0.20555 0.20555 0.24808 0.28669 0.28669 Alpha virt. eigenvalues -- 0.29538 0.29805 0.29805 0.30398 0.30856 Alpha virt. eigenvalues -- 0.30856 0.32393 0.33121 0.33121 0.39000 Alpha virt. eigenvalues -- 0.39728 0.39728 0.42920 0.46349 0.46349 Alpha virt. eigenvalues -- 0.48589 0.52698 0.52698 0.53381 0.54008 Alpha virt. eigenvalues -- 0.54008 0.55408 0.55792 0.55798 0.55798 Alpha virt. eigenvalues -- 0.57263 0.57263 0.57571 0.57951 0.57951 Alpha virt. eigenvalues -- 0.59272 0.59920 0.59920 0.59940 0.60639 Alpha virt. eigenvalues -- 0.60774 0.60774 0.61192 0.61192 0.61404 Alpha virt. eigenvalues -- 0.61983 0.61983 0.63230 0.64638 0.65455 Alpha virt. eigenvalues -- 0.65455 0.65509 0.70776 0.70776 0.73378 Alpha virt. eigenvalues -- 0.73378 0.73672 0.79553 0.79572 0.79572 Alpha virt. eigenvalues -- 0.83104 0.83104 0.83836 0.84334 0.84347 Alpha virt. eigenvalues -- 0.84347 0.84573 0.84674 0.84674 0.86105 Alpha virt. eigenvalues -- 0.86521 0.86521 0.87751 0.87751 0.90330 Alpha virt. eigenvalues -- 0.90330 0.90758 0.92134 0.93034 0.93034 Alpha virt. eigenvalues -- 0.95106 0.95106 0.95138 0.98107 0.98107 Alpha virt. eigenvalues -- 1.00169 1.00884 1.00884 1.05597 1.05760 Alpha virt. eigenvalues -- 1.05760 1.10293 1.11815 1.11815 1.12362 Alpha virt. eigenvalues -- 1.14777 1.14777 1.16602 1.17671 1.17671 Alpha virt. eigenvalues -- 1.19926 1.24746 1.25370 1.25370 1.27294 Alpha virt. eigenvalues -- 1.29407 1.29407 1.30786 1.34161 1.34161 Alpha virt. eigenvalues -- 1.39933 1.42021 1.42101 1.42101 1.45728 Alpha virt. eigenvalues -- 1.45728 1.46420 1.48372 1.48372 1.48666 Alpha virt. eigenvalues -- 1.49609 1.49609 1.51001 1.51342 1.51342 Alpha virt. eigenvalues -- 1.51493 1.52274 1.52274 1.55249 1.59098 Alpha virt. eigenvalues -- 1.59098 1.77026 1.77026 1.79167 1.80402 Alpha virt. eigenvalues -- 1.82215 1.82215 1.82410 1.85989 1.85989 Alpha virt. eigenvalues -- 1.89550 1.91146 1.91146 1.97550 1.98183 Alpha virt. eigenvalues -- 1.98183 1.98356 1.99648 1.99648 2.07019 Alpha virt. eigenvalues -- 2.07139 2.07139 2.08771 2.10500 2.10500 Alpha virt. eigenvalues -- 2.13954 2.14846 2.14846 2.15317 2.15317 Alpha virt. eigenvalues -- 2.15526 2.16106 2.16925 2.16925 2.17214 Alpha virt. eigenvalues -- 2.17214 2.17437 2.29569 2.29569 2.29613 Alpha virt. eigenvalues -- 2.31118 2.31118 2.31449 2.33413 2.33413 Alpha virt. eigenvalues -- 2.33651 2.53612 2.55185 2.55185 2.57405 Alpha virt. eigenvalues -- 2.58223 2.58223 2.64802 2.64819 2.64819 Alpha virt. eigenvalues -- 2.65892 2.67745 2.67745 2.69966 2.70640 Alpha virt. eigenvalues -- 2.70640 2.74151 2.74151 2.74237 2.75553 Alpha virt. eigenvalues -- 2.76688 2.76688 2.76968 2.80643 2.80643 Alpha virt. eigenvalues -- 3.02245 3.03978 3.03978 3.34532 3.38824 Alpha virt. eigenvalues -- 3.38824 3.62327 4.09192 4.09192 4.09679 Alpha virt. eigenvalues -- 4.11557 4.11557 4.12582 4.19179 4.19179 Alpha virt. eigenvalues -- 4.23457 4.32851 4.32851 4.35133 4.38246 Alpha virt. eigenvalues -- 4.38261 4.38261 4.66945 4.67570 4.67570 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.08095 -10.19438 -10.19438 -10.19438 -10.19147 1 1 P 1S 0.99624 -0.00003 0.00000 0.00000 -0.00000 2 2S 0.01414 -0.00040 0.00000 0.00000 -0.00002 3 2PX 0.00000 -0.00000 0.00004 -0.00002 -0.00000 4 2PY -0.00000 0.00000 0.00002 0.00004 -0.00000 5 2PZ -0.00012 0.00004 -0.00000 -0.00000 0.00001 6 3S -0.02717 -0.00168 0.00000 0.00000 -0.00016 7 3PX -0.00000 0.00000 0.00008 0.00026 0.00000 8 3PY 0.00000 0.00000 -0.00026 0.00008 0.00000 9 3PZ 0.00035 -0.00038 0.00000 0.00000 -0.00008 10 4S 0.00354 0.01322 -0.00000 -0.00000 0.00169 11 4PX 0.00000 0.00000 0.00219 -0.00026 0.00000 12 4PY 0.00000 0.00000 0.00026 0.00219 0.00000 13 4PZ -0.00010 -0.00556 0.00000 0.00000 -0.00069 14 5XX 0.00926 -0.00020 -0.00001 0.00001 0.00004 15 5YY 0.00926 -0.00020 0.00001 -0.00001 0.00004 16 5ZZ 0.00935 -0.00038 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00001 0.00001 -0.00000 18 5XZ 0.00000 0.00000 -0.00003 0.00003 -0.00000 19 5YZ 0.00000 -0.00000 -0.00003 -0.00003 -0.00000 20 2 C 1S 0.00001 0.57055 -0.26730 0.76129 -0.01020 21 2S 0.00013 0.02908 -0.01360 0.03823 -0.00064 22 2PX -0.00003 0.00000 -0.00007 0.00002 -0.00002 23 2PY 0.00000 -0.00003 -0.00003 -0.00005 -0.00008 24 2PZ 0.00001 -0.00003 -0.00002 -0.00005 0.00001 25 3S 0.00028 -0.01371 0.00758 -0.01340 0.00196 26 3PX 0.00018 0.00056 0.00026 -0.00009 0.00014 27 3PY -0.00053 0.00152 0.00171 -0.00097 0.00136 28 3PZ 0.00036 0.00070 -0.00028 0.00059 -0.00042 29 4XX 0.00001 -0.00512 0.00243 -0.00691 0.00006 30 4YY -0.00007 -0.00529 0.00248 -0.00695 0.00008 31 4ZZ -0.00000 -0.00509 0.00241 -0.00684 0.00008 32 4XY 0.00003 0.00009 0.00003 0.00007 0.00001 33 4XZ 0.00004 0.00009 -0.00002 0.00019 0.00002 34 4YZ 0.00007 0.00007 0.00002 0.00009 -0.00001 35 3 C 1S 0.00001 0.04568 -0.02098 0.06065 0.10091 36 2S 0.00003 0.00210 -0.00075 0.00271 0.00502 37 2PX -0.00000 0.00013 -0.00005 0.00015 -0.00000 38 2PY 0.00002 0.00008 -0.00009 0.00016 -0.00007 39 2PZ -0.00001 0.00011 -0.00007 0.00013 0.00001 40 3S -0.00022 0.00219 -0.00287 0.00406 -0.00275 41 3PX 0.00008 -0.00066 0.00130 -0.00097 0.00062 42 3PY 0.00028 0.00009 0.00148 -0.00035 0.00010 43 3PZ 0.00005 -0.00085 0.00141 -0.00139 0.00093 44 4XX 0.00001 -0.00056 0.00030 -0.00078 -0.00097 45 4YY -0.00004 -0.00059 0.00031 -0.00082 -0.00094 46 4ZZ 0.00002 -0.00053 0.00028 -0.00073 -0.00095 47 4XY -0.00001 -0.00009 -0.00000 -0.00015 0.00000 48 4XZ 0.00002 -0.00009 -0.00004 -0.00008 0.00001 49 4YZ -0.00001 -0.00009 -0.00002 -0.00011 -0.00002 50 4 C 1S -0.00001 0.00303 -0.00134 0.00401 0.13796 51 2S -0.00003 0.00019 -0.00005 0.00023 0.00652 52 2PX 0.00001 -0.00001 0.00001 0.00002 0.00009 53 2PY 0.00002 0.00003 -0.00002 0.00004 0.00000 54 2PZ 0.00001 -0.00001 0.00003 0.00000 0.00014 55 3S 0.00002 -0.00137 0.00030 -0.00229 0.00244 56 3PX -0.00011 0.00049 -0.00052 0.00065 -0.00110 57 3PY -0.00013 0.00072 -0.00014 0.00077 -0.00074 58 3PZ -0.00012 0.00022 -0.00077 0.00063 -0.00127 59 4XX -0.00002 -0.00002 0.00002 -0.00003 -0.00146 60 4YY -0.00000 -0.00001 -0.00001 -0.00000 -0.00146 61 4ZZ -0.00001 -0.00001 0.00001 -0.00004 -0.00151 62 4XY 0.00000 -0.00000 -0.00000 0.00001 0.00003 63 4XZ 0.00001 -0.00000 -0.00000 -0.00001 -0.00003 64 4YZ -0.00001 0.00001 0.00002 0.00001 0.00005 65 5 C 1S -0.00000 -0.00014 0.00010 -0.00032 0.53293 66 2S 0.00000 -0.00010 0.00006 -0.00020 0.02655 67 2PX -0.00000 0.00000 -0.00001 -0.00001 -0.00001 68 2PY 0.00001 0.00001 0.00000 0.00004 -0.00006 69 2PZ -0.00001 0.00000 -0.00002 -0.00003 0.00002 70 3S -0.00013 0.00153 -0.00127 0.00222 -0.00855 71 3PX 0.00002 -0.00029 0.00003 0.00007 0.00007 72 3PY 0.00004 -0.00078 0.00030 -0.00144 0.00167 73 3PZ 0.00001 0.00009 -0.00007 0.00069 -0.00065 74 4XX -0.00000 -0.00001 0.00001 -0.00004 -0.00510 75 4YY -0.00001 -0.00000 0.00001 -0.00001 -0.00504 76 4ZZ -0.00000 -0.00001 0.00000 -0.00002 -0.00506 77 4XY 0.00000 0.00002 -0.00000 0.00002 0.00003 78 4XZ 0.00000 0.00002 -0.00002 0.00004 0.00008 79 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00001 80 6 C 1S -0.00000 0.00207 -0.00082 0.00293 0.12162 81 2S -0.00000 0.00010 0.00005 0.00027 0.00574 82 2PX -0.00000 -0.00002 0.00000 0.00001 -0.00010 83 2PY 0.00002 0.00004 -0.00000 0.00005 -0.00011 84 2PZ -0.00002 0.00002 -0.00000 -0.00004 -0.00009 85 3S -0.00030 -0.00085 -0.00032 -0.00315 0.00215 86 3PX 0.00003 -0.00053 0.00043 -0.00070 0.00107 87 3PY 0.00016 -0.00055 0.00075 0.00081 0.00049 88 3PZ -0.00000 -0.00088 0.00029 -0.00124 0.00127 89 4XX -0.00001 -0.00001 0.00004 0.00001 -0.00130 90 4YY -0.00000 0.00001 -0.00005 -0.00004 -0.00134 91 4ZZ -0.00001 -0.00003 0.00002 0.00002 -0.00128 92 4XY 0.00001 -0.00002 -0.00001 -0.00002 -0.00004 93 4XZ 0.00000 0.00001 -0.00001 -0.00000 -0.00000 94 4YZ 0.00000 -0.00001 0.00003 0.00001 -0.00003 95 7 C 1S 0.00000 0.03278 -0.01487 0.04329 0.01753 96 2S 0.00001 0.00155 -0.00061 0.00175 0.00086 97 2PX -0.00001 -0.00002 0.00006 -0.00012 -0.00001 98 2PY -0.00001 -0.00004 -0.00009 -0.00006 -0.00009 99 2PZ 0.00002 -0.00022 0.00015 -0.00016 0.00001 100 3S 0.00029 0.00237 -0.00130 0.00539 -0.00154 101 3PX 0.00011 0.00094 -0.00114 0.00116 -0.00053 102 3PY 0.00048 0.00002 0.00042 0.00133 -0.00021 103 3PZ -0.00009 0.00193 -0.00182 0.00090 -0.00060 104 4XX 0.00000 -0.00034 0.00020 -0.00058 -0.00016 105 4YY -0.00000 -0.00036 0.00030 -0.00043 -0.00013 106 4ZZ -0.00001 -0.00042 0.00022 -0.00072 -0.00016 107 4XY 0.00003 0.00001 -0.00001 0.00003 0.00001 108 4XZ 0.00001 -0.00009 -0.00002 -0.00015 -0.00000 109 4YZ 0.00003 0.00002 -0.00007 0.00003 0.00000 110 8 H 1S 0.00003 -0.00005 0.00012 0.00008 -0.00003 111 2S 0.00003 0.00051 -0.00083 -0.00023 -0.00004 112 9 H 1S 0.00001 -0.00006 0.00005 -0.00003 -0.00004 113 2S 0.00003 -0.00023 0.00009 -0.00025 0.00053 114 10 H 1S 0.00000 0.00001 0.00003 0.00006 -0.00025 115 2S -0.00000 0.00018 -0.00004 0.00044 0.00066 116 11 H 1S 0.00001 -0.00003 0.00006 -0.00003 -0.00005 117 2S 0.00010 -0.00018 0.00021 -0.00017 0.00060 118 12 H 1S 0.00002 0.00001 0.00008 0.00001 -0.00007 119 2S -0.00016 0.00010 -0.00071 -0.00001 -0.00002 120 13 C 1S 0.00001 0.57055 0.79294 -0.14915 -0.01020 121 2S 0.00013 0.02908 0.03991 -0.00734 -0.00064 122 2PX 0.00002 -0.00003 -0.00005 0.00002 -0.00005 123 2PY 0.00003 0.00001 -0.00002 -0.00007 0.00006 124 2PZ 0.00001 -0.00003 -0.00003 0.00004 0.00001 125 3S 0.00028 -0.01371 -0.01540 0.00013 0.00196 126 3PX -0.00055 0.00104 -0.00136 -0.00077 0.00111 127 3PY 0.00011 -0.00125 0.00103 0.00065 -0.00080 128 3PZ 0.00036 0.00070 0.00065 -0.00005 -0.00042 129 4XX -0.00007 -0.00531 -0.00728 0.00138 0.00007 130 4YY 0.00001 -0.00509 -0.00718 0.00130 0.00007 131 4ZZ -0.00000 -0.00509 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33 4XZ 0.00544 34 4YZ 0.00990 35 3 C 1S 1.99193 36 2S 0.71205 37 2PX 0.62825 38 2PY 0.74376 39 2PZ 0.69638 40 3S 0.52787 41 3PX 0.35208 42 3PY 0.20210 43 3PZ 0.30100 44 4XX -0.01384 45 4YY -0.00043 46 4ZZ 0.00094 47 4XY 0.00748 48 4XZ 0.00643 49 4YZ 0.00923 50 4 C 1S 1.99189 51 2S 0.71132 52 2PX 0.63353 53 2PY 0.74281 54 2PZ 0.69908 55 3S 0.51013 56 3PX 0.34739 57 3PY 0.21575 58 3PZ 0.25862 59 4XX -0.01307 60 4YY 0.00378 61 4ZZ -0.00547 62 4XY 0.00819 63 4XZ 0.00581 64 4YZ 0.01002 65 5 C 1S 1.99189 66 2S 0.71200 67 2PX 0.63504 68 2PY 0.74038 69 2PZ 0.69810 70 3S 0.51620 71 3PX 0.33095 72 3PY 0.23994 73 3PZ 0.25812 74 4XX -0.01481 75 4YY 0.00997 76 4ZZ -0.00617 77 4XY 0.00519 78 4XZ 0.00554 79 4YZ 0.00964 80 6 C 1S 1.99190 81 2S 0.71118 82 2PX 0.63411 83 2PY 0.74791 84 2PZ 0.69211 85 3S 0.51194 86 3PX 0.34643 87 3PY 0.18950 88 3PZ 0.28690 89 4XX -0.01316 90 4YY -0.00082 91 4ZZ 0.00022 92 4XY 0.00755 93 4XZ 0.00640 94 4YZ 0.00903 95 7 C 1S 1.99199 96 2S 0.71041 97 2PX 0.63498 98 2PY 0.74706 99 2PZ 0.68865 100 3S 0.53344 101 3PX 0.35726 102 3PY 0.22992 103 3PZ 0.25968 104 4XX -0.01305 105 4YY 0.00351 106 4ZZ -0.00555 107 4XY 0.00844 108 4XZ 0.00591 109 4YZ 0.01019 110 8 H 1S 0.53091 111 2S 0.32171 112 9 H 1S 0.53318 113 2S 0.33547 114 10 H 1S 0.53332 115 2S 0.33515 116 11 H 1S 0.53315 117 2S 0.33493 118 12 H 1S 0.53246 119 2S 0.32560 120 13 C 1S 1.99223 121 2S 0.70343 122 2PX 0.67260 123 2PY 0.68734 124 2PZ 0.69256 125 3S 0.57748 126 3PX 0.27768 127 3PY 0.25448 128 3PZ 0.23181 129 4XX -0.00613 130 4YY -0.00616 131 4ZZ -0.00490 132 4XY 0.00659 133 4XZ 0.00781 134 4YZ 0.00754 135 14 C 1S 1.99199 136 2S 0.71041 137 2PX 0.68340 138 2PY 0.69864 139 2PZ 0.68865 140 3S 0.53344 141 3PX 0.27827 142 3PY 0.30891 143 3PZ 0.25968 144 4XX -0.00807 145 4YY -0.00005 146 4ZZ -0.00555 147 4XY 0.00702 148 4XZ 0.00737 149 4YZ 0.00873 150 15 C 1S 1.99190 151 2S 0.71118 152 2PX 0.68346 153 2PY 0.69857 154 2PZ 0.69211 155 3S 0.51194 156 3PX 0.28011 157 3PY 0.25581 158 3PZ 0.28690 159 4XX -0.00741 160 4YY -0.00631 161 4ZZ 0.00022 162 4XY 0.00729 163 4XZ 0.00782 164 4YZ 0.00760 165 16 C 1S 1.99189 166 2S 0.71200 167 2PX 0.67928 168 2PY 0.69614 169 2PZ 0.69810 170 3S 0.51620 171 3PX 0.30482 172 3PY 0.26607 173 3PZ 0.25812 174 4XX -0.00245 175 4YY -0.00542 176 4ZZ -0.00617 177 4XY 0.00822 178 4XZ 0.00746 179 4YZ 0.00772 180 17 C 1S 1.99189 181 2S 0.71132 182 2PX 0.68459 183 2PY 0.69175 184 2PZ 0.69908 185 3S 0.51013 186 3PX 0.27586 187 3PY 0.28728 188 3PZ 0.25862 189 4XX -0.00807 190 4YY -0.00009 191 4ZZ -0.00547 192 4XY 0.00706 193 4XZ 0.00726 194 4YZ 0.00857 195 18 C 1S 1.99193 196 2S 0.71205 197 2PX 0.67829 198 2PY 0.69372 199 2PZ 0.69638 200 3S 0.52787 201 3PX 0.29057 202 3PY 0.26361 203 3PZ 0.30100 204 4XX -0.00749 205 4YY -0.00672 206 4ZZ 0.00094 207 4XY 0.00741 208 4XZ 0.00789 209 4YZ 0.00777 210 19 H 1S 0.53246 211 2S 0.32560 212 20 H 1S 0.53315 213 2S 0.33493 214 21 H 1S 0.53332 215 2S 0.33515 216 22 H 1S 0.53318 217 2S 0.33547 218 23 H 1S 0.53091 219 2S 0.32171 220 24 C 1S 1.99223 221 2S 0.70343 222 2PX 0.72448 223 2PY 0.63546 224 2PZ 0.69256 225 3S 0.57748 226 3PX 0.19292 227 3PY 0.33924 228 3PZ 0.23181 229 4XX 0.00143 230 4YY -0.01332 231 4ZZ -0.00490 232 4XY 0.00619 233 4XZ 0.00977 234 4YZ 0.00558 235 25 C 1S 1.99193 236 2S 0.71205 237 2PX 0.75147 238 2PY 0.62054 239 2PZ 0.69638 240 3S 0.52787 241 3PX 0.18862 242 3PY 0.36556 243 3PZ 0.30100 244 4XX -0.00004 245 4YY -0.01423 246 4ZZ 0.00094 247 4XY 0.00748 248 4XZ 0.00917 249 4YZ 0.00649 250 26 C 1S 1.99189 251 2S 0.71132 252 2PX 0.74639 253 2PY 0.62996 254 2PZ 0.69908 255 3S 0.51013 256 3PX 0.22146 257 3PY 0.34168 258 3PZ 0.25862 259 4XX 0.00913 260 4YY -0.01571 261 4ZZ -0.00547 262 4XY 0.00548 263 4XZ 0.01068 264 4YZ 0.00515 265 27 C 1S 1.99189 266 2S 0.71200 267 2PX 0.74881 268 2PY 0.62661 269 2PZ 0.69810 270 3S 0.51620 271 3PX 0.22057 272 3PY 0.35032 273 3PZ 0.25812 274 4XX 0.00726 275 4YY -0.01454 276 4ZZ -0.00617 277 4XY 0.00763 278 4XZ 0.00977 279 4YZ 0.00541 280 28 C 1S 1.99190 281 2S 0.71118 282 2PX 0.75546 283 2PY 0.62656 284 2PZ 0.69211 285 3S 0.51194 286 3PX 0.17735 287 3PY 0.35858 288 3PZ 0.28690 289 4XX -0.00023 290 4YY -0.01367 291 4ZZ 0.00022 292 4XY 0.00746 293 4XZ 0.00892 294 4YZ 0.00650 295 29 C 1S 1.99199 296 2S 0.71041 297 2PX 0.75468 298 2PY 0.62736 299 2PZ 0.68865 300 3S 0.53344 301 3PX 0.24524 302 3PY 0.34194 303 3PZ 0.25968 304 4XX 0.00888 305 4YY -0.01569 306 4ZZ -0.00555 307 4XY 0.00570 308 4XZ 0.01087 309 4YZ 0.00523 310 30 H 1S 0.53091 311 2S 0.32171 312 31 H 1S 0.53318 313 2S 0.33547 314 32 H 1S 0.53332 315 2S 0.33515 316 33 H 1S 0.53315 317 2S 0.33493 318 34 H 1S 0.53246 319 2S 0.32560 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 P 14.010407 0.302496 -0.039787 0.004209 0.000141 0.005959 2 C 0.302496 5.019126 0.519123 -0.028467 -0.036777 -0.025915 3 C -0.039787 0.519123 4.928635 0.520793 -0.029368 -0.045829 4 C 0.004209 -0.028467 0.520793 4.880121 0.546500 -0.028865 5 C 0.000141 -0.036777 -0.029368 0.546500 4.853828 0.545884 6 C 0.005959 -0.025915 -0.045829 -0.028865 0.545884 4.884999 7 C -0.044943 0.492659 -0.017329 -0.047719 -0.028099 0.509655 8 H -0.012010 -0.054333 0.005845 0.000359 0.004650 -0.046440 9 H -0.000250 0.004428 0.000736 0.004585 -0.043799 0.358901 10 H 0.000020 0.000593 0.004823 -0.043378 0.358428 -0.042996 11 H -0.000219 0.004688 -0.041745 0.358543 -0.044103 0.004594 12 H 0.003029 -0.051197 0.359945 -0.046665 0.004764 0.000279 13 C 0.302496 -0.025241 -0.001944 -0.000106 0.000014 -0.000022 14 C -0.044943 -0.003522 0.000026 0.000022 0.000006 -0.000238 15 C 0.005959 0.000473 -0.000030 -0.000004 -0.000000 0.000001 16 C 0.000141 -0.000004 -0.000001 0.000000 0.000000 0.000000 17 C 0.004209 -0.000086 -0.000004 -0.000000 0.000000 -0.000000 18 C -0.039787 0.000910 0.000047 0.000001 -0.000000 0.000001 19 H 0.003029 0.000028 0.000001 0.000000 0.000000 -0.000000 20 H -0.000219 0.000000 0.000000 0.000000 -0.000000 0.000000 21 H 0.000020 0.000000 0.000000 -0.000000 -0.000000 -0.000000 22 H -0.000250 0.000004 0.000003 0.000000 -0.000000 -0.000000 23 H -0.012010 0.004984 0.000341 -0.000059 -0.000090 0.000754 24 C 0.302496 -0.025241 0.000910 -0.000086 -0.000004 0.000473 25 C -0.039787 -0.001944 0.000047 -0.000004 -0.000001 -0.000030 26 C 0.004209 -0.000106 0.000001 -0.000000 0.000000 -0.000004 27 C 0.000141 0.000014 -0.000000 0.000000 0.000000 -0.000000 28 C 0.005959 -0.000022 0.000001 -0.000000 0.000000 0.000001 29 C -0.044943 -0.002146 0.000014 -0.000001 -0.000001 0.000032 30 H -0.012010 0.000039 -0.000001 0.000000 -0.000000 -0.000007 31 H -0.000250 -0.000000 -0.000000 0.000000 0.000000 -0.000000 32 H 0.000020 0.000000 0.000000 -0.000000 0.000000 -0.000000 33 H -0.000219 0.000000 -0.000000 0.000000 -0.000000 -0.000000 34 H 0.003029 -0.000204 -0.000038 0.000001 -0.000000 -0.000001 7 8 9 10 11 12 1 P -0.044943 -0.012010 -0.000250 0.000020 -0.000219 0.003029 2 C 0.492659 -0.054333 0.004428 0.000593 0.004688 -0.051197 3 C -0.017329 0.005845 0.000736 0.004823 -0.041745 0.359945 4 C -0.047719 0.000359 0.004585 -0.043378 0.358543 -0.046665 5 C -0.028099 0.004650 -0.043799 0.358428 -0.044103 0.004764 6 C 0.509655 -0.046440 0.358901 -0.042996 0.004594 0.000279 7 C 4.970580 0.362754 -0.042311 0.004820 0.000686 0.006199 8 H 0.362754 0.584651 -0.005117 -0.000171 0.000017 -0.000140 9 H -0.042311 -0.005117 0.597203 -0.005585 -0.000184 0.000017 10 H 0.004820 -0.000171 -0.005585 0.597704 -0.005607 -0.000174 11 H 0.000686 0.000017 -0.000184 -0.005607 0.596941 -0.005534 12 H 0.006199 -0.000140 0.000017 -0.000174 -0.005534 0.587692 13 C -0.002146 0.000039 -0.000000 0.000000 0.000000 -0.000204 14 C -0.002353 0.000117 -0.000001 -0.000000 0.000001 0.000048 15 C 0.000032 -0.000007 -0.000000 -0.000000 -0.000000 -0.000001 16 C -0.000001 -0.000000 0.000000 0.000000 -0.000000 -0.000000 17 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000001 18 C 0.000014 -0.000001 -0.000000 0.000000 -0.000000 -0.000038 19 H 0.000001 0.000000 0.000000 0.000000 -0.000000 0.000002 20 H 0.000000 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0.000000 0.000000 0.000001 19 20 21 22 23 24 1 P 0.003029 -0.000219 0.000020 -0.000250 -0.012010 0.302496 2 C 0.000028 0.000000 0.000000 0.000004 0.004984 -0.025241 3 C 0.000001 0.000000 0.000000 0.000003 0.000341 0.000910 4 C 0.000000 0.000000 -0.000000 0.000000 -0.000059 -0.000086 5 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000090 -0.000004 6 C -0.000000 0.000000 -0.000000 -0.000000 0.000754 0.000473 7 C 0.000001 0.000000 0.000000 0.000003 0.006221 -0.003522 8 H 0.000000 -0.000000 0.000000 0.000000 0.000118 0.004984 9 H 0.000000 -0.000000 0.000000 0.000000 0.000012 0.000004 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 0.000002 -0.000000 0.000000 0.000000 0.000007 0.000028 13 C -0.051197 0.004688 0.000593 0.004428 -0.054333 -0.025241 14 C 0.006199 0.000686 0.004820 -0.042311 0.362754 -0.002146 15 C 0.000279 0.004594 -0.042996 0.358901 -0.046440 -0.000022 16 C 0.004764 -0.044103 0.358428 -0.043799 0.004650 0.000014 17 C -0.046665 0.358543 -0.043378 0.004585 0.000359 -0.000106 18 C 0.359945 -0.041745 0.004823 0.000736 0.005845 -0.001944 19 H 0.587692 -0.005534 -0.000174 0.000017 -0.000140 -0.000204 20 H -0.005534 0.596941 -0.005607 -0.000184 0.000017 0.000000 21 H -0.000174 -0.005607 0.597704 -0.005585 -0.000171 0.000000 22 H 0.000017 -0.000184 -0.005585 0.597203 -0.005117 -0.000000 23 H -0.000140 0.000017 -0.000171 -0.005117 0.584651 0.000039 24 C -0.000204 0.000000 0.000000 -0.000000 0.000039 5.019126 25 C -0.000038 -0.000000 0.000000 -0.000000 -0.000001 0.519123 26 C 0.000001 0.000000 -0.000000 0.000000 0.000000 -0.028467 27 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.036777 28 C -0.000001 -0.000000 -0.000000 -0.000000 -0.000007 -0.025915 29 C 0.000048 0.000001 -0.000000 -0.000001 0.000117 0.492659 30 H 0.000007 -0.000000 -0.000000 0.000012 0.000118 -0.054333 31 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.004428 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000593 33 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.004688 34 H 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.051197 25 26 27 28 29 30 1 P -0.039787 0.004209 0.000141 0.005959 -0.044943 -0.012010 2 C -0.001944 -0.000106 0.000014 -0.000022 -0.002146 0.000039 3 C 0.000047 0.000001 -0.000000 0.000001 0.000014 -0.000001 4 C -0.000004 -0.000000 0.000000 -0.000000 -0.000001 0.000000 5 C -0.000001 0.000000 0.000000 0.000000 -0.000001 -0.000000 6 C -0.000030 -0.000004 -0.000000 0.000001 0.000032 -0.000007 7 C 0.000026 0.000022 0.000006 -0.000238 -0.002353 0.000117 8 H 0.000341 -0.000059 -0.000090 0.000754 0.006221 0.000118 9 H 0.000003 0.000000 -0.000000 -0.000000 0.000003 0.000000 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 0.000001 0.000000 0.000000 -0.000000 0.000001 0.000000 13 C 0.000910 -0.000086 -0.000004 0.000473 -0.003522 0.004984 14 C 0.000014 -0.000001 -0.000001 0.000032 -0.002353 0.006221 15 C 0.000001 -0.000000 0.000000 0.000001 -0.000238 0.000754 16 C -0.000000 0.000000 0.000000 -0.000000 0.000006 -0.000090 17 C 0.000001 -0.000000 0.000000 -0.000004 0.000022 -0.000059 18 C 0.000047 -0.000004 -0.000001 -0.000030 0.000026 0.000341 19 H -0.000038 0.000001 -0.000000 -0.000001 0.000048 0.000007 20 H -0.000000 0.000000 -0.000000 -0.000000 0.000001 -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 -0.000001 0.000012 23 H -0.000001 0.000000 -0.000000 -0.000007 0.000117 0.000118 24 C 0.519123 -0.028467 -0.036777 -0.025915 0.492659 -0.054333 25 C 4.928635 0.520793 -0.029368 -0.045829 -0.017329 0.005845 26 C 0.520793 4.880121 0.546500 -0.028865 -0.047719 0.000359 27 C -0.029368 0.546500 4.853828 0.545884 -0.028099 0.004650 28 C -0.045829 -0.028865 0.545884 4.884999 0.509655 -0.046440 29 C -0.017329 -0.047719 -0.028099 0.509655 4.970580 0.362754 30 H 0.005845 0.000359 0.004650 -0.046440 0.362754 0.584651 31 H 0.000736 0.004585 -0.043799 0.358901 -0.042311 -0.005117 32 H 0.004823 -0.043378 0.358428 -0.042996 0.004820 -0.000171 33 H -0.041745 0.358543 -0.044103 0.004594 0.000686 0.000017 34 H 0.359945 -0.046665 0.004764 0.000279 0.006199 -0.000140 31 32 33 34 1 P -0.000250 0.000020 -0.000219 0.003029 2 C -0.000000 0.000000 0.000000 -0.000204 3 C -0.000000 0.000000 -0.000000 -0.000038 4 C 0.000000 -0.000000 0.000000 0.000001 5 C 0.000000 0.000000 -0.000000 -0.000000 6 C -0.000000 -0.000000 -0.000000 -0.000001 7 C -0.000001 -0.000000 0.000001 0.000048 8 H 0.000012 -0.000000 -0.000000 0.000007 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 -0.000000 12 H 0.000000 0.000000 -0.000000 0.000002 13 C 0.000004 0.000000 0.000000 0.000028 14 C 0.000003 0.000000 0.000000 0.000001 15 C -0.000000 -0.000000 0.000000 -0.000000 16 C -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 -0.000000 0.000000 0.000000 18 C 0.000003 0.000000 0.000000 0.000001 19 H 0.000000 0.000000 -0.000000 0.000002 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 0.000000 23 H 0.000000 0.000000 -0.000000 0.000000 24 C 0.004428 0.000593 0.004688 -0.051197 25 C 0.000736 0.004823 -0.041745 0.359945 26 C 0.004585 -0.043378 0.358543 -0.046665 27 C -0.043799 0.358428 -0.044103 0.004764 28 C 0.358901 -0.042996 0.004594 0.000279 29 C -0.042311 0.004820 0.000686 0.006199 30 H -0.005117 -0.000171 0.000017 -0.000140 31 H 0.597203 -0.005585 -0.000184 0.000017 32 H -0.005585 0.597704 -0.005607 -0.000174 33 H -0.000184 -0.005607 0.596941 -0.005534 34 H 0.000017 -0.000174 -0.005534 0.587692 Mulliken charges: 1 1 P 0.333659 2 C -0.094363 3 C -0.165217 4 C -0.119780 5 C -0.131972 6 C -0.121187 7 C -0.162827 8 H 0.147382 9 H 0.131356 10 H 0.131525 11 H 0.131922 12 H 0.141939 13 C -0.094363 14 C -0.162827 15 C -0.121187 16 C -0.131972 17 C -0.119780 18 C -0.165217 19 H 0.141939 20 H 0.131922 21 H 0.131525 22 H 0.131356 23 H 0.147382 24 C -0.094363 25 C -0.165217 26 C -0.119780 27 C -0.131972 28 C -0.121187 29 C -0.162827 30 H 0.147382 31 H 0.131356 32 H 0.131525 33 H 0.131922 34 H 0.141939 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.333659 2 C -0.094363 3 C -0.023277 4 C 0.012142 5 C -0.000447 6 C 0.010169 7 C -0.015444 13 C -0.094363 14 C -0.015444 15 C 0.010169 16 C -0.000447 17 C 0.012142 18 C -0.023277 24 C -0.094363 25 C -0.023277 26 C 0.012142 27 C -0.000447 28 C 0.010169 29 C -0.015444 Electronic spatial extent (au): = 5466.7666 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -1.4162 Tot= 1.4162 Quadrupole moment (field-independent basis, Debye-Ang): XX= -108.1294 YY= -108.1294 ZZ= -114.2399 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0368 YY= 2.0368 ZZ= -4.0737 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.0309 YYY= 29.5732 ZZZ= -13.0796 XYY= 20.0309 XXY= -29.5732 XXZ= -7.7868 XZZ= -0.0000 YZZ= -0.0000 YYZ= -7.7868 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3198.2915 YYYY= -3198.2915 ZZZZ= -788.0963 XXXY= 0.0000 XXXZ= -70.3337 YYYX= 0.0000 YYYZ= -34.9242 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -1066.0972 XXZZ= -658.7398 YYZZ= -658.7398 XXYZ= 34.9242 YYXZ= 70.3337 ZZXY= 0.0000 N-N= 1.400801373250D+03 E-N=-5.221894981500D+03 KE= 1.028176299019D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.080946 106.044627 2 O -10.194378 15.883233 3 O -10.194378 15.881881 4 O -10.194378 15.881881 5 O -10.191469 15.875621 6 O -10.191469 15.875608 7 O -10.191469 15.875608 8 O -10.191163 15.879344 9 O -10.191163 15.879242 10 O -10.191163 15.879242 11 O -10.190306 15.878286 12 O -10.190305 15.878016 13 O -10.190305 15.878016 14 O -10.190072 15.885568 15 O -10.190072 15.885566 16 O -10.190072 15.885566 17 O -10.189600 15.886756 18 O -10.189597 15.885759 19 O -10.189597 15.885759 20 O -6.548298 15.680439 21 O -4.710886 14.692728 22 O -4.710886 14.692728 23 O -4.705872 14.706990 24 O -0.855646 1.473748 25 O -0.848464 1.493067 26 O -0.848464 1.493067 27 O -0.766804 1.570900 28 O -0.743653 1.597243 29 O -0.743653 1.597243 30 O -0.743300 1.596205 31 O -0.738233 1.637865 32 O -0.738233 1.637865 33 O -0.644439 1.645451 34 O -0.603434 1.438863 35 O -0.603072 1.455350 36 O -0.603072 1.455350 37 O -0.592073 1.506918 38 O -0.592073 1.506918 39 O -0.554481 1.377750 40 O -0.514368 0.985403 41 O -0.514368 0.985403 42 O -0.492966 1.282879 43 O -0.454414 1.352936 44 O -0.454414 1.352936 45 O -0.447791 1.406435 46 O -0.443436 1.407327 47 O -0.443436 1.407327 48 O -0.440691 1.307400 49 O -0.419461 1.215486 50 O -0.418676 1.214455 51 O -0.418676 1.214455 52 O -0.403840 1.309517 53 O -0.403840 1.309517 54 O -0.368399 1.307429 55 O -0.363516 1.001580 56 O -0.363516 1.001580 57 O -0.358998 1.119382 58 O -0.342520 1.380109 59 O -0.342520 1.380109 60 O -0.342255 1.383725 61 O -0.318884 1.577767 62 O -0.318884 1.577767 63 O -0.267674 1.287800 64 O -0.254502 1.140266 65 O -0.254502 1.140266 66 O -0.252417 1.101826 67 O -0.247035 1.144963 68 O -0.247035 1.144963 69 O -0.211433 1.484876 70 V -0.018806 1.347603 71 V -0.018806 1.347603 72 V -0.008303 1.292310 73 V 0.001749 1.416468 74 V 0.004273 1.383426 75 V 0.004273 1.383426 76 V 0.068990 1.339362 77 V 0.068990 1.339362 78 V 0.094980 1.087134 79 V 0.110427 1.012995 80 V 0.110427 1.012995 81 V 0.138977 1.126043 82 V 0.145298 1.053694 83 V 0.145298 1.053694 84 V 0.151733 1.579161 85 V 0.155662 1.489713 86 V 0.155662 1.489713 87 V 0.158932 1.266319 88 V 0.168567 1.168452 89 V 0.168567 1.168452 90 V 0.172675 1.686085 91 V 0.185225 1.231419 92 V 0.190146 1.172210 93 V 0.190146 1.172210 94 V 0.202622 1.707532 95 V 0.205554 1.329307 96 V 0.205554 1.329307 97 V 0.248082 1.428918 98 V 0.286694 1.599855 99 V 0.286694 1.599855 100 V 0.295382 1.486613 101 V 0.298050 1.527280 102 V 0.298050 1.527280 103 V 0.303983 1.477058 104 V 0.308556 1.539668 105 V 0.308556 1.539668 106 V 0.323933 1.515298 107 V 0.331211 1.664758 108 V 0.331211 1.664758 109 V 0.389999 2.157387 110 V 0.397282 2.313656 111 V 0.397282 2.313656 112 V 0.429204 1.749245 113 V 0.463494 1.664177 114 V 0.463494 1.664177 115 V 0.485889 1.735880 116 V 0.526983 2.068316 117 V 0.526983 2.068316 118 V 0.533808 2.319392 119 V 0.540076 1.943233 120 V 0.540076 1.943233 121 V 0.554077 2.087363 122 V 0.557924 2.231652 123 V 0.557976 2.247099 124 V 0.557976 2.247099 125 V 0.572634 2.440687 126 V 0.572634 2.440687 127 V 0.575707 2.282152 128 V 0.579512 2.321001 129 V 0.579512 2.321001 130 V 0.592716 2.222009 131 V 0.599204 2.130673 132 V 0.599204 2.130673 133 V 0.599401 2.051153 134 V 0.606393 2.177934 135 V 0.607742 2.027493 136 V 0.607742 2.027493 137 V 0.611915 2.117233 138 V 0.611915 2.117233 139 V 0.614042 2.247248 140 V 0.619833 2.045373 141 V 0.619833 2.045373 142 V 0.632296 2.133064 143 V 0.646377 2.173839 144 V 0.654551 2.284435 145 V 0.654551 2.284435 146 V 0.655091 2.221867 147 V 0.707764 2.291171 148 V 0.707764 2.291171 149 V 0.733781 2.331131 150 V 0.733781 2.331131 151 V 0.736715 2.264395 152 V 0.795532 2.365575 153 V 0.795723 2.383570 154 V 0.795723 2.383570 155 V 0.831042 2.667688 156 V 0.831042 2.667688 157 V 0.838359 2.718347 158 V 0.843340 2.694091 159 V 0.843473 2.663231 160 V 0.843473 2.663231 161 V 0.845734 2.831686 162 V 0.846740 2.600361 163 V 0.846740 2.600361 164 V 0.861051 2.384614 165 V 0.865211 2.406794 166 V 0.865211 2.406794 167 V 0.877514 2.460038 168 V 0.877514 2.460038 169 V 0.903295 2.553492 170 V 0.903295 2.553492 171 V 0.907581 2.632679 172 V 0.921341 2.537826 173 V 0.930341 2.495042 174 V 0.930341 2.495042 175 V 0.951061 2.735383 176 V 0.951061 2.735383 177 V 0.951383 2.728119 178 V 0.981071 2.551227 179 V 0.981071 2.551227 180 V 1.001687 2.379096 181 V 1.008844 2.387898 182 V 1.008844 2.387898 183 V 1.055969 2.332916 184 V 1.057601 2.357752 185 V 1.057601 2.357752 186 V 1.102934 2.378802 187 V 1.118154 2.333890 188 V 1.118154 2.333890 189 V 1.123621 2.256947 190 V 1.147768 2.377230 191 V 1.147768 2.377230 192 V 1.166018 2.529787 193 V 1.176708 2.322365 194 V 1.176708 2.322365 195 V 1.199259 2.456675 196 V 1.247456 2.417343 197 V 1.253701 2.415227 198 V 1.253701 2.415227 199 V 1.272939 2.565633 200 V 1.294066 2.612098 201 V 1.294066 2.612098 202 V 1.307860 2.462669 203 V 1.341612 2.557349 204 V 1.341612 2.557349 205 V 1.399325 2.571787 206 V 1.420215 2.586139 207 V 1.421008 2.556502 208 V 1.421008 2.556502 209 V 1.457281 2.584274 210 V 1.457281 2.584274 211 V 1.464196 2.603056 212 V 1.483722 2.674666 213 V 1.483722 2.674666 214 V 1.486658 2.673183 215 V 1.496085 2.676456 216 V 1.496085 2.676456 217 V 1.510005 2.702247 218 V 1.513421 2.705623 219 V 1.513421 2.705623 220 V 1.514925 2.692109 221 V 1.522736 2.851178 222 V 1.522736 2.851178 223 V 1.552493 2.716776 224 V 1.590979 2.777606 225 V 1.590979 2.777606 226 V 1.770260 2.978306 227 V 1.770260 2.978306 228 V 1.791673 3.173278 229 V 1.804019 3.156792 230 V 1.822152 3.240471 231 V 1.822152 3.240471 232 V 1.824100 3.185301 233 V 1.859895 3.252763 234 V 1.859895 3.252763 235 V 1.895502 3.316673 236 V 1.911462 3.251313 237 V 1.911462 3.251313 238 V 1.975502 3.491789 239 V 1.981832 3.509847 240 V 1.981832 3.509847 241 V 1.983558 3.348364 242 V 1.996477 3.490833 243 V 1.996477 3.490833 244 V 2.070194 3.632052 245 V 2.071385 3.646581 246 V 2.071385 3.646581 247 V 2.087709 3.657367 248 V 2.104998 3.655141 249 V 2.104998 3.655141 250 V 2.139542 3.352304 251 V 2.148462 3.409059 252 V 2.148462 3.409059 253 V 2.153166 3.459751 254 V 2.153166 3.459751 255 V 2.155265 3.458357 256 V 2.161062 3.513127 257 V 2.169254 3.492331 258 V 2.169254 3.492331 259 V 2.172141 3.469382 260 V 2.172141 3.469382 261 V 2.174367 3.464629 262 V 2.295692 3.546220 263 V 2.295692 3.546220 264 V 2.296133 3.550886 265 V 2.311182 3.553347 266 V 2.311182 3.553347 267 V 2.314489 3.550153 268 V 2.334126 3.563968 269 V 2.334126 3.563968 270 V 2.336511 3.572250 271 V 2.536116 4.066352 272 V 2.551853 4.066743 273 V 2.551853 4.066743 274 V 2.574050 4.006001 275 V 2.582230 4.023890 276 V 2.582230 4.023890 277 V 2.648020 3.924690 278 V 2.648190 3.928298 279 V 2.648190 3.928298 280 V 2.658920 4.527278 281 V 2.677451 4.428197 282 V 2.677451 4.428197 283 V 2.699657 4.516076 284 V 2.706399 4.497665 285 V 2.706399 4.497665 286 V 2.741506 4.559969 287 V 2.741506 4.559969 288 V 2.742366 4.553546 289 V 2.755526 4.303198 290 V 2.766879 4.526242 291 V 2.766879 4.526242 292 V 2.769678 4.426400 293 V 2.806434 4.258251 294 V 2.806434 4.258251 295 V 3.022454 4.936560 296 V 3.039778 4.928987 297 V 3.039778 4.928987 298 V 3.345319 6.009371 299 V 3.388240 5.221770 300 V 3.388240 5.221770 301 V 3.623266 9.742225 302 V 4.091918 10.192370 303 V 4.091918 10.192370 304 V 4.096791 10.202583 305 V 4.115568 10.195793 306 V 4.115568 10.195793 307 V 4.125821 10.206555 308 V 4.191786 10.251422 309 V 4.191786 10.251422 310 V 4.234574 10.368200 311 V 4.328506 10.139931 312 V 4.328506 10.139931 313 V 4.351330 10.167295 314 V 4.382464 10.351836 315 V 4.382611 10.235176 316 V 4.382611 10.235176 317 V 4.669450 10.405068 318 V 4.675697 10.415185 319 V 4.675697 10.415185 Total kinetic energy from orbitals= 1.028176299019D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: PPh3 Storage needed: 309104 in NPA, 409176 in NBO ( 104851548 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -76.05548 2 P 1 S Cor( 2S) 1.99890 -7.37128 3 P 1 S Val( 3S) 1.38714 -0.42046 4 P 1 S Ryd( 4S) 0.00258 0.91548 5 P 1 S Ryd( 5S) 0.00001 3.49197 6 P 1 px Cor( 2p) 1.99982 -4.70284 7 P 1 px Val( 3p) 0.65056 -0.03348 8 P 1 px Ryd( 4p) 0.00358 0.50519 9 P 1 py Cor( 2p) 1.99982 -4.70284 10 P 1 py Val( 3p) 0.65056 -0.03348 11 P 1 py Ryd( 4p) 0.00358 0.50519 12 P 1 pz Cor( 2p) 1.99987 -4.70007 13 P 1 pz Val( 3p) 1.36985 -0.10364 14 P 1 pz Ryd( 4p) 0.00590 0.42801 15 P 1 dxy Ryd( 3d) 0.00609 1.12396 16 P 1 dxz Ryd( 3d) 0.00617 1.08400 17 P 1 dyz Ryd( 3d) 0.00617 1.08400 18 P 1 dx2y2 Ryd( 3d) 0.00609 1.12396 19 P 1 dz2 Ryd( 3d) 0.00183 1.06688 20 C 2 S Cor( 1S) 1.99893 -10.05110 21 C 2 S Val( 2S) 0.98255 -0.20526 22 C 2 S Ryd( 3S) 0.00271 1.14304 23 C 2 S Ryd( 4S) 0.00005 4.31743 24 C 2 px Val( 2p) 1.06430 -0.09344 25 C 2 px Ryd( 3p) 0.00299 0.78670 26 C 2 py Val( 2p) 1.19795 -0.12810 27 C 2 py Ryd( 3p) 0.00971 1.08606 28 C 2 pz Val( 2p) 1.09540 -0.08939 29 C 2 pz Ryd( 3p) 0.00462 0.87281 30 C 2 dxy Ryd( 3d) 0.00047 2.12057 31 C 2 dxz Ryd( 3d) 0.00044 2.30772 32 C 2 dyz Ryd( 3d) 0.00094 2.20404 33 C 2 dx2y2 Ryd( 3d) 0.00069 2.09280 34 C 2 dz2 Ryd( 3d) 0.00061 2.08346 35 C 3 S Cor( 1S) 1.99902 -10.03964 36 C 3 S Val( 2S) 0.95282 -0.16152 37 C 3 S Ryd( 3S) 0.00075 1.17253 38 C 3 S Ryd( 4S) 0.00004 4.06782 39 C 3 px Val( 2p) 1.04598 -0.08274 40 C 3 px Ryd( 3p) 0.00249 0.75845 41 C 3 py Val( 2p) 1.06619 -0.04038 42 C 3 py Ryd( 3p) 0.00430 0.76142 43 C 3 pz Val( 2p) 1.13871 -0.06837 44 C 3 pz Ryd( 3p) 0.00474 0.97179 45 C 3 dxy Ryd( 3d) 0.00051 2.16065 46 C 3 dxz Ryd( 3d) 0.00061 2.16786 47 C 3 dyz Ryd( 3d) 0.00062 2.26202 48 C 3 dx2y2 Ryd( 3d) 0.00049 2.24820 49 C 3 dz2 Ryd( 3d) 0.00054 2.01920 50 C 4 S Cor( 1S) 1.99909 -10.04272 51 C 4 S Val( 2S) 0.96140 -0.16628 52 C 4 S Ryd( 3S) 0.00059 1.24029 53 C 4 S Ryd( 4S) 0.00003 3.97698 54 C 4 px Val( 2p) 1.06129 -0.08083 55 C 4 px Ryd( 3p) 0.00223 0.77566 56 C 4 py Val( 2p) 1.12484 -0.04512 57 C 4 py Ryd( 3p) 0.00472 0.90006 58 C 4 pz Val( 2p) 1.07153 -0.05699 59 C 4 pz Ryd( 3p) 0.00350 0.76756 60 C 4 dxy Ryd( 3d) 0.00066 2.06857 61 C 4 dxz Ryd( 3d) 0.00051 2.24607 62 C 4 dyz Ryd( 3d) 0.00063 2.25454 63 C 4 dx2y2 Ryd( 3d) 0.00045 2.15357 64 C 4 dz2 Ryd( 3d) 0.00053 2.08089 65 C 5 S Cor( 1S) 1.99909 -10.04429 66 C 5 S Val( 2S) 0.96397 -0.16902 67 C 5 S Ryd( 3S) 0.00056 1.21541 68 C 5 S Ryd( 4S) 0.00004 3.99448 69 C 5 px Val( 2p) 1.01796 -0.07508 70 C 5 px Ryd( 3p) 0.00210 0.64985 71 C 5 py Val( 2p) 1.17409 -0.05357 72 C 5 py Ryd( 3p) 0.00483 1.05812 73 C 5 pz Val( 2p) 1.05956 -0.05639 74 C 5 pz Ryd( 3p) 0.00337 0.73211 75 C 5 dxy Ryd( 3d) 0.00043 2.07685 76 C 5 dxz Ryd( 3d) 0.00041 2.30752 77 C 5 dyz Ryd( 3d) 0.00068 2.19288 78 C 5 dx2y2 Ryd( 3d) 0.00072 2.12148 79 C 5 dz2 Ryd( 3d) 0.00056 2.08931 80 C 6 S Cor( 1S) 1.99909 -10.04286 81 C 6 S Val( 2S) 0.96144 -0.16623 82 C 6 S Ryd( 3S) 0.00060 1.25161 83 C 6 S Ryd( 4S) 0.00003 3.97511 84 C 6 px Val( 2p) 1.05744 -0.07968 85 C 6 px Ryd( 3p) 0.00230 0.76818 86 C 6 py Val( 2p) 1.06409 -0.03574 87 C 6 py Ryd( 3p) 0.00425 0.71301 88 C 6 pz Val( 2p) 1.13497 -0.06684 89 C 6 pz Ryd( 3p) 0.00396 0.96963 90 C 6 dxy Ryd( 3d) 0.00053 2.16237 91 C 6 dxz Ryd( 3d) 0.00062 2.16770 92 C 6 dyz Ryd( 3d) 0.00060 2.24375 93 C 6 dx2y2 Ryd( 3d) 0.00049 2.23612 94 C 6 dz2 Ryd( 3d) 0.00053 2.00117 95 C 7 S Cor( 1S) 1.99900 -10.03738 96 C 7 S Val( 2S) 0.95385 -0.15952 97 C 7 S Ryd( 3S) 0.00109 1.10766 98 C 7 S Ryd( 4S) 0.00005 4.18675 99 C 7 px Val( 2p) 1.06199 -0.08091 100 C 7 px Ryd( 3p) 0.00255 0.80497 101 C 7 py Val( 2p) 1.13029 -0.04692 102 C 7 py Ryd( 3p) 0.00531 0.94630 103 C 7 pz Val( 2p) 1.06612 -0.05942 104 C 7 pz Ryd( 3p) 0.00349 0.79544 105 C 7 dxy Ryd( 3d) 0.00068 2.06786 106 C 7 dxz Ryd( 3d) 0.00051 2.27411 107 C 7 dyz Ryd( 3d) 0.00064 2.26736 108 C 7 dx2y2 Ryd( 3d) 0.00046 2.17982 109 C 7 dz2 Ryd( 3d) 0.00050 2.10094 110 H 8 S Val( 1S) 0.75339 0.10874 111 H 8 S Ryd( 2S) 0.00145 0.67636 112 H 9 S Val( 1S) 0.76197 0.09621 113 H 9 S Ryd( 2S) 0.00090 0.56680 114 H 10 S Val( 1S) 0.76275 0.09521 115 H 10 S Ryd( 2S) 0.00085 0.56496 116 H 11 S Val( 1S) 0.76146 0.09630 117 H 11 S Ryd( 2S) 0.00088 0.56689 118 H 12 S Val( 1S) 0.75772 0.10166 119 H 12 S Ryd( 2S) 0.00107 0.60479 120 C 13 S Cor( 1S) 1.99893 -10.05110 121 C 13 S Val( 2S) 0.98255 -0.20526 122 C 13 S Ryd( 3S) 0.00271 1.14304 123 C 13 S Ryd( 4S) 0.00005 4.31743 124 C 13 px Val( 2p) 1.16358 -0.12849 125 C 13 px Ryd( 3p) 0.00776 0.99787 126 C 13 py Val( 2p) 1.09867 -0.09304 127 C 13 py Ryd( 3p) 0.00495 0.87489 128 C 13 pz Val( 2p) 1.09540 -0.08939 129 C 13 pz Ryd( 3p) 0.00462 0.87281 130 C 13 dxy Ryd( 3d) 0.00064 2.18705 131 C 13 dxz Ryd( 3d) 0.00078 2.24435 132 C 13 dyz Ryd( 3d) 0.00060 2.26741 133 C 13 dx2y2 Ryd( 3d) 0.00052 2.02633 134 C 13 dz2 Ryd( 3d) 0.00061 2.08346 135 C 14 S Cor( 1S) 1.99900 -10.03738 136 C 14 S Val( 2S) 0.95385 -0.15952 137 C 14 S Ryd( 3S) 0.00109 1.10766 138 C 14 S Ryd( 4S) 0.00005 4.18675 139 C 14 px Val( 2p) 1.05244 -0.06097 140 C 14 px Ryd( 3p) 0.00343 0.76638 141 C 14 py Val( 2p) 1.13984 -0.06686 142 C 14 py Ryd( 3p) 0.00443 0.98489 143 C 14 pz Val( 2p) 1.06612 -0.05942 144 C 14 pz Ryd( 3p) 0.00349 0.79544 145 C 14 dxy Ryd( 3d) 0.00057 2.22722 146 C 14 dxz Ryd( 3d) 0.00046 2.31369 147 C 14 dyz Ryd( 3d) 0.00069 2.22778 148 C 14 dx2y2 Ryd( 3d) 0.00057 2.02046 149 C 14 dz2 Ryd( 3d) 0.00050 2.10094 150 C 15 S Cor( 1S) 1.99909 -10.04286 151 C 15 S Val( 2S) 0.96144 -0.16623 152 C 15 S Ryd( 3S) 0.00060 1.25161 153 C 15 S Ryd( 4S) 0.00003 3.97511 154 C 15 px Val( 2p) 1.06349 -0.06018 155 C 15 px Ryd( 3p) 0.00322 0.75442 156 C 15 py Val( 2p) 1.05804 -0.05523 157 C 15 py Ryd( 3p) 0.00333 0.72677 158 C 15 pz Val( 2p) 1.13497 -0.06684 159 C 15 pz Ryd( 3p) 0.00396 0.96963 160 C 15 dxy Ryd( 3d) 0.00047 2.30669 161 C 15 dxz Ryd( 3d) 0.00064 2.19448 162 C 15 dyz Ryd( 3d) 0.00058 2.21696 163 C 15 dx2y2 Ryd( 3d) 0.00056 2.09181 164 C 15 dz2 Ryd( 3d) 0.00053 2.00117 165 C 16 S Cor( 1S) 1.99909 -10.04429 166 C 16 S Val( 2S) 0.96397 -0.16902 167 C 16 S Ryd( 3S) 0.00056 1.21541 168 C 16 S Ryd( 4S) 0.00004 3.99448 169 C 16 px Val( 2p) 1.11938 -0.07011 170 C 16 px Ryd( 3p) 0.00348 0.93466 171 C 16 py Val( 2p) 1.07267 -0.05854 172 C 16 py Ryd( 3p) 0.00346 0.77331 173 C 16 pz Val( 2p) 1.05956 -0.05639 174 C 16 pz Ryd( 3p) 0.00337 0.73211 175 C 16 dxy Ryd( 3d) 0.00067 2.19280 176 C 16 dxz Ryd( 3d) 0.00059 2.21441 177 C 16 dyz Ryd( 3d) 0.00049 2.28598 178 C 16 dx2y2 Ryd( 3d) 0.00048 2.00554 179 C 16 dz2 Ryd( 3d) 0.00056 2.08931 180 C 17 S Cor( 1S) 1.99909 -10.04272 181 C 17 S Val( 2S) 0.96140 -0.16628 182 C 17 S Ryd( 3S) 0.00059 1.24029 183 C 17 S Ryd( 4S) 0.00003 3.97698 184 C 17 px Val( 2p) 1.05304 -0.05936 185 C 17 px Ryd( 3p) 0.00310 0.71573 186 C 17 py Val( 2p) 1.13310 -0.06659 187 C 17 py Ryd( 3p) 0.00385 0.95999 188 C 17 pz Val( 2p) 1.07153 -0.05699 189 C 17 pz Ryd( 3p) 0.00350 0.76756 190 C 17 dxy Ryd( 3d) 0.00056 2.21631 191 C 17 dxz Ryd( 3d) 0.00046 2.30338 192 C 17 dyz Ryd( 3d) 0.00067 2.19723 193 C 17 dx2y2 Ryd( 3d) 0.00055 2.00583 194 C 17 dz2 Ryd( 3d) 0.00053 2.08089 195 C 18 S Cor( 1S) 1.99902 -10.03964 196 C 18 S Val( 2S) 0.95282 -0.16152 197 C 18 S Ryd( 3S) 0.00075 1.17253 198 C 18 S Ryd( 4S) 0.00004 4.06782 199 C 18 px Val( 2p) 1.05825 -0.06350 200 C 18 px Ryd( 3p) 0.00377 0.78014 201 C 18 py Val( 2p) 1.05391 -0.05962 202 C 18 py Ryd( 3p) 0.00303 0.73973 203 C 18 pz Val( 2p) 1.13871 -0.06837 204 C 18 pz Ryd( 3p) 0.00474 0.97179 205 C 18 dxy Ryd( 3d) 0.00047 2.31757 206 C 18 dxz Ryd( 3d) 0.00065 2.18702 207 C 18 dyz Ryd( 3d) 0.00058 2.24286 208 C 18 dx2y2 Ryd( 3d) 0.00054 2.09129 209 C 18 dz2 Ryd( 3d) 0.00054 2.01920 210 H 19 S Val( 1S) 0.75772 0.10166 211 H 19 S Ryd( 2S) 0.00107 0.60479 212 H 20 S Val( 1S) 0.76146 0.09630 213 H 20 S Ryd( 2S) 0.00088 0.56689 214 H 21 S Val( 1S) 0.76275 0.09521 215 H 21 S Ryd( 2S) 0.00085 0.56496 216 H 22 S Val( 1S) 0.76197 0.09621 217 H 22 S Ryd( 2S) 0.00090 0.56680 218 H 23 S Val( 1S) 0.75339 0.10874 219 H 23 S Ryd( 2S) 0.00145 0.67636 220 C 24 S Cor( 1S) 1.99893 -10.05110 221 C 24 S Val( 2S) 0.98255 -0.20526 222 C 24 S Ryd( 3S) 0.00271 1.14304 223 C 24 S Ryd( 4S) 0.00005 4.31743 224 C 24 px Val( 2p) 1.16550 -0.11037 225 C 24 px Ryd( 3p) 0.00831 1.02457 226 C 24 py Val( 2p) 1.09675 -0.11116 227 C 24 py Ryd( 3p) 0.00440 0.84819 228 C 24 pz Val( 2p) 1.09540 -0.08939 229 C 24 pz Ryd( 3p) 0.00462 0.87281 230 C 24 dxy Ryd( 3d) 0.00063 2.01244 231 C 24 dxz Ryd( 3d) 0.00085 2.21556 232 C 24 dyz Ryd( 3d) 0.00053 2.29620 233 C 24 dx2y2 Ryd( 3d) 0.00054 2.20093 234 C 24 dz2 Ryd( 3d) 0.00061 2.08346 235 C 25 S Cor( 1S) 1.99902 -10.03964 236 C 25 S Val( 2S) 0.95282 -0.16152 237 C 25 S Ryd( 3S) 0.00075 1.17253 238 C 25 S Ryd( 4S) 0.00004 4.06782 239 C 25 px Val( 2p) 1.06402 -0.03844 240 C 25 px Ryd( 3p) 0.00393 0.74122 241 C 25 py Val( 2p) 1.04815 -0.08468 242 C 25 py Ryd( 3p) 0.00286 0.77866 243 C 25 pz Val( 2p) 1.13871 -0.06837 244 C 25 pz Ryd( 3p) 0.00474 0.97179 245 C 25 dxy Ryd( 3d) 0.00053 2.13507 246 C 25 dxz Ryd( 3d) 0.00058 2.28993 247 C 25 dyz Ryd( 3d) 0.00065 2.13995 248 C 25 dx2y2 Ryd( 3d) 0.00048 2.27379 249 C 25 dz2 Ryd( 3d) 0.00054 2.01920 250 C 26 S Cor( 1S) 1.99909 -10.04272 251 C 26 S Val( 2S) 0.96140 -0.16628 252 C 26 S Ryd( 3S) 0.00059 1.24029 253 C 26 S Ryd( 4S) 0.00003 3.97698 254 C 26 px Val( 2p) 1.16487 -0.04873 255 C 26 px Ryd( 3p) 0.00510 1.02219 256 C 26 py Val( 2p) 1.02126 -0.07721 257 C 26 py Ryd( 3p) 0.00185 0.65353 258 C 26 pz Val( 2p) 1.07153 -0.05699 259 C 26 pz Ryd( 3p) 0.00350 0.76756 260 C 26 dxy Ryd( 3d) 0.00044 2.04832 261 C 26 dxz Ryd( 3d) 0.00073 2.20146 262 C 26 dyz Ryd( 3d) 0.00040 2.29915 263 C 26 dx2y2 Ryd( 3d) 0.00067 2.17381 264 C 26 dz2 Ryd( 3d) 0.00053 2.08089 265 C 27 S Cor( 1S) 1.99909 -10.04429 266 C 27 S Val( 2S) 0.96397 -0.16902 267 C 27 S Ryd( 3S) 0.00056 1.21541 268 C 27 S Ryd( 4S) 0.00004 3.99448 269 C 27 px Val( 2p) 1.15073 -0.04778 270 C 27 px Ryd( 3p) 0.00482 0.97745 271 C 27 py Val( 2p) 1.04131 -0.08087 272 C 27 py Ryd( 3p) 0.00212 0.73052 273 C 27 pz Val( 2p) 1.05956 -0.05639 274 C 27 pz Ryd( 3p) 0.00337 0.73211 275 C 27 dxy Ryd( 3d) 0.00062 2.02785 276 C 27 dxz Ryd( 3d) 0.00063 2.22866 277 C 27 dyz Ryd( 3d) 0.00046 2.27173 278 C 27 dx2y2 Ryd( 3d) 0.00052 2.17048 279 C 27 dz2 Ryd( 3d) 0.00056 2.08931 280 C 28 S Cor( 1S) 1.99909 -10.04286 281 C 28 S Val( 2S) 0.96144 -0.16623 282 C 28 S Ryd( 3S) 0.00060 1.25161 283 C 28 S Ryd( 4S) 0.00003 3.97511 284 C 28 px Val( 2p) 1.06136 -0.03327 285 C 28 px Ryd( 3p) 0.00431 0.69919 286 C 28 py Val( 2p) 1.06017 -0.08215 287 C 28 py Ryd( 3p) 0.00224 0.78200 288 C 28 pz Val( 2p) 1.13497 -0.06684 289 C 28 pz Ryd( 3p) 0.00396 0.96963 290 C 28 dxy Ryd( 3d) 0.00054 2.12869 291 C 28 dxz Ryd( 3d) 0.00058 2.25499 292 C 28 dyz Ryd( 3d) 0.00065 2.15645 293 C 28 dx2y2 Ryd( 3d) 0.00049 2.26981 294 C 28 dz2 Ryd( 3d) 0.00053 2.00117 295 C 29 S Cor( 1S) 1.99900 -10.03738 296 C 29 S Val( 2S) 0.95385 -0.15952 297 C 29 S Ryd( 3S) 0.00109 1.10766 298 C 29 S Ryd( 4S) 0.00005 4.18675 299 C 29 px Val( 2p) 1.17399 -0.04987 300 C 29 px Ryd( 3p) 0.00582 1.05555 301 C 29 py Val( 2p) 1.01829 -0.07797 302 C 29 py Ryd( 3p) 0.00205 0.69572 303 C 29 pz Val( 2p) 1.06612 -0.05942 304 C 29 pz Ryd( 3p) 0.00349 0.79544 305 C 29 dxy Ryd( 3d) 0.00046 2.07644 306 C 29 dxz Ryd( 3d) 0.00075 2.22441 307 C 29 dyz Ryd( 3d) 0.00040 2.31706 308 C 29 dx2y2 Ryd( 3d) 0.00068 2.17124 309 C 29 dz2 Ryd( 3d) 0.00050 2.10094 310 H 30 S Val( 1S) 0.75339 0.10874 311 H 30 S Ryd( 2S) 0.00145 0.67636 312 H 31 S Val( 1S) 0.76197 0.09621 313 H 31 S Ryd( 2S) 0.00090 0.56680 314 H 32 S Val( 1S) 0.76275 0.09521 315 H 32 S Ryd( 2S) 0.00085 0.56496 316 H 33 S Val( 1S) 0.76146 0.09630 317 H 33 S Ryd( 2S) 0.00088 0.56689 318 H 34 S Val( 1S) 0.75772 0.10166 319 H 34 S Ryd( 2S) 0.00107 0.60479 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 13 1 low occupancy (<1.9990e) core orbital found on C 24 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.90147 9.99842 4.05810 0.04201 14.09853 C 2 -0.36236 1.99893 4.34019 0.02323 6.36236 C 3 -0.21781 1.99902 4.20370 0.01510 6.21781 C 4 -0.23201 1.99909 4.21906 0.01386 6.23201 C 5 -0.22836 1.99909 4.21558 0.01369 6.22836 C 6 -0.23095 1.99909 4.21794 0.01392 6.23095 C 7 -0.22655 1.99900 4.21226 0.01529 6.22655 H 8 0.24516 0.00000 0.75339 0.00145 0.75484 H 9 0.23713 0.00000 0.76197 0.00090 0.76287 H 10 0.23640 0.00000 0.76275 0.00085 0.76360 H 11 0.23766 0.00000 0.76146 0.00088 0.76234 H 12 0.24121 0.00000 0.75772 0.00107 0.75879 C 13 -0.36236 1.99893 4.34019 0.02323 6.36236 C 14 -0.22655 1.99900 4.21226 0.01529 6.22655 C 15 -0.23095 1.99909 4.21794 0.01392 6.23095 C 16 -0.22836 1.99909 4.21558 0.01369 6.22836 C 17 -0.23201 1.99909 4.21906 0.01386 6.23201 C 18 -0.21781 1.99902 4.20370 0.01510 6.21781 H 19 0.24121 0.00000 0.75772 0.00107 0.75879 H 20 0.23766 0.00000 0.76146 0.00088 0.76234 H 21 0.23640 0.00000 0.76275 0.00085 0.76360 H 22 0.23713 0.00000 0.76197 0.00090 0.76287 H 23 0.24516 0.00000 0.75339 0.00145 0.75484 C 24 -0.36236 1.99893 4.34019 0.02323 6.36236 C 25 -0.21781 1.99902 4.20370 0.01510 6.21781 C 26 -0.23201 1.99909 4.21906 0.01386 6.23201 C 27 -0.22836 1.99909 4.21558 0.01369 6.22836 C 28 -0.23095 1.99909 4.21794 0.01392 6.23095 C 29 -0.22655 1.99900 4.21226 0.01529 6.22655 H 30 0.24516 0.00000 0.75339 0.00145 0.75484 H 31 0.23713 0.00000 0.76197 0.00090 0.76287 H 32 0.23640 0.00000 0.76275 0.00085 0.76360 H 33 0.23766 0.00000 0.76146 0.00088 0.76234 H 34 0.24121 0.00000 0.75772 0.00107 0.75879 ======================================================================= * Total * -0.00000 45.98109 91.67619 0.34272 138.00000 Natural Population -------------------------------------------------------- Core 45.98109 ( 99.9589% of 46) Valence 91.67619 ( 99.6480% of 92) Natural Minimal Basis 137.65728 ( 99.7516% of 138) Natural Rydberg Basis 0.34272 ( 0.2484% of 138) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.39)3p( 2.67)3d( 0.03)4p( 0.01) C 2 [core]2S( 0.98)2p( 3.36)3p( 0.02) C 3 [core]2S( 0.95)2p( 3.25)3p( 0.01) C 4 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 5 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 6 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 7 [core]2S( 0.95)2p( 3.26)3p( 0.01) H 8 1S( 0.75) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.76) C 13 [core]2S( 0.98)2p( 3.36)3p( 0.02) C 14 [core]2S( 0.95)2p( 3.26)3p( 0.01) C 15 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 16 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 17 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 18 [core]2S( 0.95)2p( 3.25)3p( 0.01) H 19 1S( 0.76) H 20 1S( 0.76) H 21 1S( 0.76) H 22 1S( 0.76) H 23 1S( 0.75) C 24 [core]2S( 0.98)2p( 3.36)3p( 0.02) C 25 [core]2S( 0.95)2p( 3.25)3p( 0.01) C 26 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 27 [core]2S( 0.96)2p( 3.25)3p( 0.01) C 28 [core]2S( 0.96)2p( 3.26)3p( 0.01) C 29 [core]2S( 0.95)2p( 3.26)3p( 0.01) H 30 1S( 0.75) H 31 1S( 0.76) H 32 1S( 0.76) H 33 1S( 0.76) H 34 1S( 0.76) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 128.25462 9.74538 23 36 0 10 9 9 0.44 2(2) 1.90 128.25462 9.74538 23 36 0 10 9 9 0.44 3(1) 1.80 128.25462 9.74538 23 36 0 10 9 9 0.44 4(2) 1.80 128.25462 9.74538 23 36 0 10 9 9 0.44 5(1) 1.70 128.25462 9.74538 23 36 0 10 9 9 0.44 6(2) 1.70 128.25462 9.74538 23 36 0 10 9 9 0.44 7(1) 1.60 134.06808 3.93192 23 45 0 1 0 9 0.44 8(2) 1.60 134.07826 3.92174 23 45 0 1 0 9 0.44 9(3) 1.60 134.08844 3.91156 23 45 0 1 0 9 0.44 10(4) 1.60 133.47087 4.52913 23 44 0 2 1 9 0.44 11(5) 1.60 132.85330 5.14670 23 43 0 3 2 9 0.44 12(6) 1.60 132.23574 5.76426 23 42 0 4 3 9 0.43 13(7) 1.60 132.85330 5.14670 23 43 0 3 2 9 0.44 14(8) 1.60 132.23574 5.76426 23 42 0 4 3 9 0.43 15(9) 1.60 132.85330 5.14670 23 43 0 3 2 9 0.44 16(1) 1.50 134.08844 3.91156 23 45 0 1 0 9 0.44 17(2) 1.50 133.47087 4.52913 23 44 0 2 1 9 0.44 18(3) 1.50 132.85330 5.14670 23 43 0 3 2 9 0.44 19(4) 1.50 132.23574 5.76426 23 42 0 4 3 9 0.43 20(5) 1.50 132.85330 5.14670 23 43 0 3 2 9 0.44 21(6) 1.50 132.23574 5.76426 23 42 0 4 3 9 0.43 22(7) 1.50 132.85330 5.14670 23 43 0 3 2 9 0.44 23(8) 1.50 132.23574 5.76426 23 42 0 4 3 9 0.43 24(9) 1.50 132.85330 5.14670 23 43 0 3 2 9 0.44 25(1) 1.60 134.08844 3.91156 23 45 0 1 0 9 0.44 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on P 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 13 1 low occupancy (<1.9990e) core orbital found on C 24 -------------------------------------------------------- Core 45.98113 ( 99.959% of 46) Valence Lewis 88.10731 ( 95.769% of 92) ================== ============================ Total Lewis 134.08844 ( 97.166% of 138) ----------------------------------------------------- Valence non-Lewis 3.68569 ( 2.671% of 138) Rydberg non-Lewis 0.22587 ( 0.164% of 138) ================== ============================ Total non-Lewis 3.91156 ( 2.834% of 138) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95629) BD ( 1) P 1 - C 2 ( 35.62%) 0.5968* P 1 s( 16.96%)p 4.84( 82.12%)d 0.05( 0.92%) 0.0000 -0.0004 -0.4114 0.0187 -0.0010 -0.0000 0.0164 0.0021 -0.0001 -0.8092 -0.0486 0.0001 0.4042 -0.0174 -0.0000 0.0019 0.0740 0.0606 0.0063 ( 64.38%) 0.8024* C 2 s( 28.84%)p 2.47( 71.12%)d 0.00( 0.05%) -0.0001 -0.5365 -0.0238 0.0021 0.0284 0.0075 0.7734 -0.0536 -0.3302 0.0156 0.0005 -0.0010 0.0143 0.0152 0.0055 2. (1.95629) BD ( 1) P 1 - C 13 ( 35.62%) 0.5968* P 1 s( 16.96%)p 4.84( 82.12%)d 0.05( 0.92%) -0.0000 0.0004 0.4114 -0.0187 0.0010 0.0001 0.7090 0.0431 -0.0001 -0.3904 -0.0225 -0.0001 -0.4042 0.0174 -0.0525 -0.0632 0.0387 0.0303 -0.0063 ( 64.38%) 0.8024* C 13 s( 28.84%)p 2.47( 71.12%)d 0.00( 0.05%) 0.0001 0.5365 0.0238 -0.0021 -0.6556 0.0502 0.4113 -0.0203 0.3302 -0.0156 -0.0129 -0.0129 0.0063 0.0080 -0.0055 3. (1.95629) BD ( 1) P 1 - C 24 ( 35.62%) 0.5968* P 1 s( 16.96%)p 4.84( 82.12%)d 0.05( 0.92%) -0.0000 0.0004 0.4114 -0.0187 0.0010 -0.0001 -0.6926 -0.0410 -0.0001 -0.4188 -0.0261 -0.0001 -0.4042 0.0174 0.0525 0.0651 0.0354 0.0303 -0.0063 ( 64.38%) 0.8024* C 24 s( 28.84%)p 2.47( 71.12%)d 0.00( 0.05%) 0.0001 0.5365 0.0238 -0.0021 0.6840 -0.0427 0.3621 -0.0333 0.3302 -0.0156 0.0134 0.0119 0.0080 0.0072 -0.0055 4. (1.97737) BD ( 1) C 2 - C 3 ( 50.68%) 0.7119* C 2 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) 0.0001 -0.5916 0.0165 -0.0011 -0.4405 -0.0184 -0.5565 -0.0167 -0.3801 -0.0224 -0.0135 -0.0096 -0.0095 0.0057 0.0044 ( 49.32%) 0.7023* C 3 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) 0.0000 -0.5924 0.0103 -0.0003 0.4216 -0.0001 0.5890 0.0239 0.3511 -0.0113 -0.0123 -0.0098 -0.0104 0.0037 0.0024 5. (1.97852) BD ( 1) C 2 - C 7 ( 50.75%) 0.7124* C 2 s( 36.07%)p 1.77( 63.89%)d 0.00( 0.04%) -0.0001 0.6004 -0.0169 0.0012 -0.4143 -0.0226 0.1467 -0.0073 -0.6667 -0.0256 -0.0032 0.0145 -0.0079 0.0019 0.0099 ( 49.25%) 0.7018* C 7 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0001 0.5905 -0.0107 0.0010 0.4084 -0.0028 -0.2052 -0.0253 0.6642 0.0111 -0.0026 0.0151 -0.0057 0.0029 0.0098 6. (1.66388) BD ( 2) C 2 - C 7 ( 52.44%) 0.7242* C 2 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) -0.0001 -0.0043 -0.0072 -0.0005 -0.7952 -0.0073 0.2598 0.0002 0.5475 0.0057 -0.0087 0.0059 0.0031 0.0020 -0.0109 ( 47.56%) 0.6896* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0033 -0.0060 -0.0007 -0.7893 0.0062 0.2512 -0.0020 0.5598 0.0001 -0.0011 -0.0046 0.0070 -0.0110 0.0140 7. (1.97905) BD ( 1) C 3 - C 4 ( 50.21%) 0.7086* C 3 s( 35.48%)p 1.82( 64.48%)d 0.00( 0.04%) -0.0001 0.5956 -0.0082 0.0013 0.0428 0.0211 0.7443 0.0227 -0.2959 0.0198 0.0011 0.0013 -0.0130 -0.0143 -0.0041 ( 49.79%) 0.7056* C 4 s( 35.26%)p 1.84( 64.70%)d 0.00( 0.04%) -0.0000 0.5937 -0.0083 0.0006 -0.0147 0.0184 -0.7392 -0.0060 0.3148 0.0299 0.0028 0.0006 -0.0106 -0.0153 -0.0063 8. (1.66298) BD ( 2) C 3 - C 4 ( 49.39%) 0.7028* C 3 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0070 0.0011 0.0001 0.7997 -0.0070 -0.2561 0.0038 -0.5426 0.0045 0.0117 -0.0086 -0.0039 -0.0004 0.0132 ( 50.61%) 0.7114* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0006 0.0007 0.0002 0.7962 -0.0099 -0.2506 0.0034 -0.5502 0.0071 -0.0132 0.0029 0.0105 -0.0102 0.0013 9. (1.98173) BD ( 1) C 3 - H 12 ( 62.21%) 0.7887* C 3 s( 29.39%)p 2.40( 70.56%)d 0.00( 0.05%) -0.0004 0.5419 0.0144 -0.0013 0.4242 -0.0068 -0.1784 0.0106 0.7025 -0.0132 -0.0040 0.0174 -0.0073 0.0035 0.0126 ( 37.79%) 0.6147* H 12 s(100.00%) 1.0000 0.0023 10. (1.98100) BD ( 1) C 4 - C 5 ( 50.01%) 0.7072* C 4 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) -0.0001 0.5927 -0.0080 0.0006 -0.3997 0.0022 0.1982 0.0344 -0.6693 -0.0123 -0.0023 0.0157 -0.0050 0.0033 0.0104 ( 49.99%) 0.7070* C 5 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0001 0.5927 -0.0076 0.0009 0.4208 0.0192 -0.1578 0.0268 0.6670 0.0153 -0.0038 0.0148 -0.0079 0.0019 0.0100 11. (1.98269) BD ( 1) C 4 - H 11 ( 61.98%) 0.7873* C 4 s( 29.58%)p 2.38( 70.37%)d 0.00( 0.05%) -0.0003 0.5437 0.0130 -0.0010 0.4529 -0.0083 0.5914 -0.0107 0.3855 -0.0073 0.0152 0.0105 0.0124 -0.0045 -0.0040 ( 38.02%) 0.6166* H 11 s(100.00%) 1.0000 0.0014 12. (1.98121) BD ( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5931 -0.0077 0.0009 -0.4418 -0.0183 -0.5547 0.0095 -0.3787 -0.0300 0.0135 0.0085 0.0096 -0.0054 -0.0047 ( 50.00%) 0.7071* C 6 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) -0.0000 0.5930 -0.0084 0.0005 0.4325 0.0001 0.5826 0.0335 0.3464 -0.0149 0.0130 0.0103 0.0103 -0.0030 -0.0027 13. (1.65906) BD ( 2) C 5 - C 6 ( 49.76%) 0.7054* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0006 -0.0004 -0.0001 -0.7911 0.0107 0.2501 -0.0033 0.5577 -0.0075 0.0135 -0.0032 -0.0108 0.0099 -0.0006 ( 50.24%) 0.7088* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0004 -0.0005 -0.0002 -0.7896 0.0103 0.2538 -0.0030 0.5582 -0.0070 -0.0010 -0.0049 0.0065 -0.0109 0.0145 14. (1.98317) BD ( 1) C 5 - H 10 ( 61.92%) 0.7869* C 5 s( 29.64%)p 2.37( 70.31%)d 0.00( 0.05%) -0.0003 0.5443 0.0122 -0.0014 0.0242 -0.0004 0.7767 -0.0138 -0.3146 0.0056 0.0013 0.0002 -0.0138 -0.0173 -0.0065 ( 38.08%) 0.6171* H 10 s(100.00%) 1.0000 0.0014 15. (1.97828) BD ( 1) C 6 - C 7 ( 49.79%) 0.7056* C 6 s( 35.27%)p 1.83( 64.69%)d 0.00( 0.04%) -0.0000 0.5938 -0.0077 0.0008 -0.0359 -0.0198 -0.7488 -0.0235 0.2892 -0.0176 0.0004 0.0015 -0.0129 -0.0144 -0.0044 ( 50.21%) 0.7086* C 7 s( 35.32%)p 1.83( 64.64%)d 0.00( 0.04%) -0.0002 0.5943 -0.0091 0.0015 0.0181 -0.0204 0.7406 0.0050 -0.3101 -0.0303 0.0029 0.0008 -0.0104 -0.0153 -0.0064 16. (1.98266) BD ( 1) C 6 - H 9 ( 61.96%) 0.7871* C 6 s( 29.52%)p 2.39( 70.43%)d 0.00( 0.05%) 0.0003 -0.5432 -0.0128 0.0011 0.4327 -0.0076 -0.1824 0.0030 0.6954 -0.0126 0.0041 -0.0175 0.0072 -0.0037 -0.0121 ( 38.04%) 0.6168* H 9 s(100.00%) -1.0000 -0.0015 17. (1.98219) BD ( 1) C 7 - H 8 ( 62.48%) 0.7904* C 7 s( 29.77%)p 2.36( 70.18%)d 0.00( 0.05%) -0.0004 0.5454 0.0143 -0.0021 -0.4573 0.0060 -0.5871 0.0165 -0.3843 0.0028 0.0152 0.0107 0.0124 -0.0042 -0.0039 ( 37.52%) 0.6126* H 8 s(100.00%) 1.0000 0.0026 18. (1.97852) BD ( 1) C 13 - C 14 ( 50.75%) 0.7124* C 13 s( 36.07%)p 1.77( 63.89%)d 0.00( 0.04%) -0.0001 0.6004 -0.0169 0.0012 0.3342 0.0049 0.2854 0.0232 -0.6667 -0.0256 0.0033 -0.0141 -0.0086 0.0018 0.0099 ( 49.25%) 0.7018* C 14 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0001 0.5905 -0.0107 0.0010 -0.3819 -0.0205 -0.2510 0.0151 0.6642 0.0111 0.0039 -0.0125 -0.0102 0.0008 0.0098 19. (1.66388) BD ( 2) C 13 - C 14 ( 52.44%) 0.7242* C 13 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) -0.0001 -0.0043 -0.0072 -0.0005 0.6226 0.0038 0.5588 0.0062 0.5475 0.0057 0.0061 -0.0002 -0.0067 0.0066 -0.0109 ( 47.56%) 0.6896* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0033 -0.0060 -0.0007 0.6122 -0.0049 0.5580 -0.0044 0.5598 0.0001 -0.0090 0.0084 0.0005 0.0064 0.0140 20. (1.97737) BD ( 1) C 13 - C 18 ( 50.68%) 0.7119* C 13 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) -0.0001 0.5916 -0.0165 0.0011 0.2617 0.0052 -0.6597 -0.0243 0.3801 0.0224 -0.0117 0.0034 -0.0130 -0.0088 -0.0044 ( 49.32%) 0.7023* C 18 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) -0.0000 0.5924 -0.0103 0.0003 -0.2993 -0.0207 0.6596 0.0118 -0.3511 0.0113 -0.0094 0.0041 -0.0137 -0.0088 -0.0024 21. (1.97828) BD ( 1) C 14 - C 15 ( 50.21%) 0.7086* C 14 s( 35.32%)p 1.83( 64.64%)d 0.00( 0.04%) -0.0002 0.5943 -0.0091 0.0015 0.6323 0.0145 -0.3860 0.0152 -0.3101 -0.0303 -0.0147 -0.0094 0.0045 0.0052 -0.0064 ( 49.79%) 0.7056* C 15 s( 35.27%)p 1.83( 64.69%)d 0.00( 0.04%) -0.0000 0.5938 -0.0077 0.0008 -0.6305 -0.0104 0.4055 0.0289 0.2892 -0.0176 -0.0126 -0.0119 0.0052 0.0069 -0.0044 22. (1.98219) BD ( 1) C 14 - H 23 ( 62.48%) 0.7904* C 14 s( 29.77%)p 2.36( 70.18%)d 0.00( 0.05%) -0.0004 0.5454 0.0143 -0.0021 -0.2798 0.0113 0.6895 -0.0134 -0.3843 0.0028 -0.0113 0.0054 -0.0154 -0.0110 -0.0039 ( 37.52%) 0.6126* H 23 s(100.00%) 1.0000 0.0026 23. (1.98121) BD ( 1) C 15 - C 16 ( 50.00%) 0.7071* C 15 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) -0.0000 0.5930 -0.0084 0.0005 0.2883 0.0290 -0.6659 -0.0169 0.3464 -0.0149 -0.0091 0.0038 -0.0141 -0.0097 -0.0027 ( 50.00%) 0.7071* C 16 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5931 -0.0077 0.0009 -0.2595 0.0174 0.6600 0.0111 -0.3787 -0.0300 -0.0115 0.0041 -0.0121 -0.0090 -0.0047 24. (1.65906) BD ( 2) C 15 - C 16 ( 50.24%) 0.7088* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0004 -0.0005 -0.0002 0.6145 -0.0078 0.5569 -0.0074 0.5582 -0.0070 -0.0090 0.0081 0.0009 0.0063 0.0145 ( 49.76%) 0.7054* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0006 -0.0004 -0.0001 0.6121 -0.0082 0.5601 -0.0077 0.5577 -0.0075 0.0019 -0.0078 0.0082 -0.0166 -0.0006 25. (1.98266) BD ( 1) C 15 - H 22 ( 61.96%) 0.7871* C 15 s( 29.52%)p 2.39( 70.43%)d 0.00( 0.05%) 0.0003 -0.5432 -0.0128 0.0011 -0.3743 0.0064 -0.2835 0.0051 0.6954 -0.0126 -0.0053 0.0150 0.0115 -0.0016 -0.0121 ( 38.04%) 0.6168* H 22 s(100.00%) -1.0000 -0.0015 26. (1.98100) BD ( 1) C 16 - C 17 ( 49.99%) 0.7070* C 16 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0001 0.5927 -0.0076 0.0009 -0.3471 0.0136 -0.2855 -0.0300 0.6670 0.0153 0.0035 -0.0142 -0.0088 0.0024 0.0100 ( 50.01%) 0.7072* C 17 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) -0.0001 0.5927 -0.0080 0.0006 0.3715 0.0286 0.2470 -0.0191 -0.6693 -0.0123 0.0040 -0.0122 -0.0111 0.0003 0.0104 27. (1.98317) BD ( 1) C 16 - H 21 ( 61.92%) 0.7869* C 16 s( 29.64%)p 2.37( 70.31%)d 0.00( 0.05%) -0.0003 0.5443 0.0122 -0.0014 0.6606 -0.0117 -0.4093 0.0073 -0.3146 0.0056 -0.0156 -0.0121 0.0067 0.0075 -0.0065 ( 38.08%) 0.6171* H 21 s(100.00%) 1.0000 0.0014 28. (1.97905) BD ( 1) C 17 - C 18 ( 49.79%) 0.7056* C 17 s( 35.26%)p 1.84( 64.70%)d 0.00( 0.04%) -0.0000 0.5937 -0.0083 0.0006 -0.6328 -0.0145 0.3823 -0.0129 0.3148 0.0299 -0.0147 -0.0094 0.0048 0.0053 -0.0063 ( 50.21%) 0.7086* C 18 s( 35.48%)p 1.82( 64.48%)d 0.00( 0.04%) -0.0001 0.5956 -0.0082 0.0013 0.6232 0.0091 -0.4092 -0.0296 -0.2959 0.0198 -0.0130 -0.0119 0.0054 0.0063 -0.0041 29. (1.66298) BD ( 2) C 17 - C 18 ( 50.61%) 0.7114* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0006 -0.0007 -0.0002 0.6151 -0.0080 0.5642 -0.0069 0.5502 -0.0071 0.0022 -0.0076 0.0078 -0.0165 -0.0013 ( 49.39%) 0.7028* C 18 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) -0.0000 0.0070 -0.0011 -0.0001 0.6216 -0.0068 0.5645 -0.0042 0.5426 -0.0045 0.0062 -0.0009 -0.0094 0.0100 -0.0132 30. (1.98269) BD ( 1) C 17 - H 20 ( 61.98%) 0.7873* C 17 s( 29.58%)p 2.38( 70.37%)d 0.00( 0.05%) 0.0003 -0.5437 -0.0130 0.0010 -0.2857 0.0051 0.6879 -0.0125 -0.3855 0.0073 0.0115 -0.0055 0.0153 0.0109 0.0040 ( 38.02%) 0.6166* H 20 s(100.00%) -1.0000 -0.0014 31. (1.98173) BD ( 1) C 18 - H 19 ( 62.21%) 0.7887* C 18 s( 29.39%)p 2.40( 70.56%)d 0.00( 0.05%) -0.0004 0.5419 0.0144 -0.0013 -0.3666 0.0125 -0.2782 0.0006 0.7025 -0.0132 0.0051 -0.0150 -0.0114 0.0017 0.0126 ( 37.79%) 0.6147* H 19 s(100.00%) 1.0000 0.0023 32. (1.97737) BD ( 1) C 24 - C 25 ( 50.68%) 0.7119* C 24 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) -0.0001 0.5916 -0.0165 0.0011 -0.7022 -0.0237 0.1032 0.0076 0.3801 0.0224 -0.0018 -0.0130 0.0035 0.0146 -0.0044 ( 49.32%) 0.7023* C 25 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) -0.0000 0.5924 -0.0103 0.0003 0.7209 0.0206 -0.0706 0.0120 -0.3511 0.0113 -0.0029 -0.0139 0.0033 0.0125 -0.0024 33. (1.97852) BD ( 1) C 24 - C 29 ( 50.75%) 0.7124* C 24 s( 36.07%)p 1.77( 63.89%)d 0.00( 0.04%) -0.0001 0.6004 -0.0169 0.0012 0.0801 0.0177 -0.4321 -0.0159 -0.6667 -0.0256 -0.0000 -0.0004 0.0165 -0.0037 0.0099 ( 49.25%) 0.7018* C 29 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) -0.0001 0.5905 -0.0107 0.0010 -0.0265 0.0234 0.4562 0.0102 0.6642 0.0111 -0.0012 -0.0026 0.0159 -0.0037 0.0098 34. (1.66388) BD ( 2) C 24 - C 29 ( 52.44%) 0.7242* C 24 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0001 0.0043 0.0072 0.0005 -0.1726 -0.0034 0.8185 0.0064 -0.5475 -0.0057 -0.0026 0.0057 -0.0035 0.0086 0.0109 ( 47.56%) 0.6896* C 29 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 -0.0033 0.0060 0.0007 -0.1771 0.0013 0.8092 -0.0064 -0.5598 -0.0001 -0.0101 0.0038 0.0075 -0.0046 -0.0140 35. (1.97905) BD ( 1) C 25 - C 26 ( 50.21%) 0.7086* C 25 s( 35.48%)p 1.82( 64.48%)d 0.00( 0.04%) -0.0001 0.5956 -0.0082 0.0013 -0.6660 -0.0302 -0.3351 0.0069 -0.2959 0.0198 0.0119 0.0106 0.0077 0.0081 -0.0041 ( 49.79%) 0.7056* C 26 s( 35.26%)p 1.84( 64.70%)d 0.00( 0.04%) -0.0000 0.5937 -0.0083 0.0006 0.6475 -0.0040 0.3569 0.0190 0.3148 0.0299 0.0119 0.0089 0.0058 0.0101 -0.0063 36. (1.66298) BD ( 2) C 25 - C 26 ( 49.39%) 0.7028* C 25 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0070 0.0011 0.0001 -0.1780 0.0002 0.8206 -0.0080 -0.5426 0.0045 -0.0055 0.0077 -0.0055 0.0104 0.0132 ( 50.61%) 0.7114* C 26 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0006 0.0007 0.0002 -0.1811 0.0020 0.8148 -0.0103 -0.5502 0.0071 0.0154 -0.0105 -0.0027 -0.0063 0.0013 37. (1.98173) BD ( 1) C 25 - H 34 ( 62.21%) 0.7887* C 25 s( 29.39%)p 2.40( 70.56%)d 0.00( 0.05%) -0.0004 0.5419 0.0144 -0.0013 -0.0576 -0.0058 0.4566 -0.0111 0.7025 -0.0132 -0.0011 -0.0023 0.0187 -0.0052 0.0126 ( 37.79%) 0.6147* H 34 s(100.00%) 1.0000 0.0023 38. (1.98100) BD ( 1) C 26 - C 27 ( 50.01%) 0.7072* C 26 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) -0.0001 0.5927 -0.0080 0.0006 0.0282 -0.0309 -0.4452 -0.0153 -0.6693 -0.0123 -0.0017 -0.0035 0.0161 -0.0036 0.0104 ( 49.99%) 0.7070* C 27 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0001 0.5927 -0.0076 0.0009 -0.0738 -0.0328 0.4433 0.0032 0.6670 0.0153 0.0003 -0.0005 0.0168 -0.0043 0.0100 39. (1.98269) BD ( 1) C 26 - H 33 ( 61.98%) 0.7873* C 26 s( 29.58%)p 2.38( 70.37%)d 0.00( 0.05%) 0.0003 -0.5437 -0.0130 0.0010 0.7386 -0.0134 -0.0966 0.0018 -0.3855 0.0073 0.0037 0.0160 -0.0029 -0.0154 0.0040 ( 38.02%) 0.6166* H 33 s(100.00%) -1.0000 -0.0014 40. (1.98121) BD ( 1) C 27 - C 28 ( 50.00%) 0.7071* C 27 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5931 -0.0077 0.0009 0.7013 0.0009 -0.1053 -0.0206 -0.3787 -0.0300 -0.0021 -0.0125 0.0026 0.0144 -0.0047 ( 50.00%) 0.7071* C 28 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) -0.0000 0.5930 -0.0084 0.0005 -0.7208 -0.0291 0.0832 -0.0166 0.3464 -0.0149 -0.0039 -0.0141 0.0037 0.0127 -0.0027 41. (1.65906) BD ( 2) C 27 - C 28 ( 49.76%) 0.7054* C 27 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0006 0.0004 0.0001 -0.1790 0.0025 0.8102 -0.0109 -0.5577 0.0075 0.0153 -0.0110 -0.0026 -0.0067 0.0006 ( 50.24%) 0.7088* C 28 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0004 0.0005 0.0002 -0.1750 0.0025 0.8107 -0.0105 -0.5582 0.0070 -0.0100 0.0032 0.0075 -0.0046 -0.0145 42. (1.98317) BD ( 1) C 27 - H 32 ( 61.92%) 0.7869* C 27 s( 29.64%)p 2.37( 70.31%)d 0.00( 0.05%) 0.0003 -0.5443 -0.0122 0.0014 0.6848 -0.0121 0.3674 -0.0065 0.3146 -0.0056 -0.0143 -0.0119 -0.0071 -0.0098 0.0065 ( 38.08%) 0.6171* H 32 s(100.00%) -1.0000 -0.0014 43. (1.97828) BD ( 1) C 28 - C 29 ( 49.79%) 0.7056* C 28 s( 35.27%)p 1.83( 64.69%)d 0.00( 0.04%) -0.0000 0.5938 -0.0077 0.0008 0.6664 0.0302 0.3433 -0.0054 0.2892 -0.0176 0.0123 0.0104 0.0078 0.0075 -0.0044 ( 50.21%) 0.7086* C 29 s( 35.32%)p 1.83( 64.64%)d 0.00( 0.04%) -0.0002 0.5943 -0.0091 0.0015 -0.6504 0.0059 -0.3546 -0.0202 -0.3101 -0.0303 0.0118 0.0086 0.0059 0.0101 -0.0064 44. (1.98266) BD ( 1) C 28 - H 31 ( 61.96%) 0.7871* C 28 s( 29.52%)p 2.39( 70.43%)d 0.00( 0.05%) 0.0003 -0.5432 -0.0128 0.0011 -0.0584 0.0012 0.4659 -0.0081 0.6954 -0.0126 0.0012 0.0025 -0.0187 0.0054 -0.0121 ( 38.04%) 0.6168* H 31 s(100.00%) -1.0000 -0.0015 45. (1.98219) BD ( 1) C 29 - H 30 ( 62.48%) 0.7904* C 29 s( 29.77%)p 2.36( 70.18%)d 0.00( 0.05%) -0.0004 0.5454 0.0143 -0.0021 0.7371 -0.0173 -0.1024 -0.0031 -0.3843 0.0028 -0.0039 -0.0160 0.0031 0.0153 -0.0039 ( 37.52%) 0.6126* H 30 s(100.00%) 1.0000 0.0026 46. (2.00000) CR ( 1) P 1 s(100.00%) 1.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 47. (1.99890) CR ( 2) P 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 -0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 48. (1.99982) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 49. (1.99982) CR ( 4) P 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 1.0000 -0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 50. (1.99988) CR ( 5) P 1 s( 0.00%)p 1.00(100.00%) -0.0000 0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0000 -0.0003 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 51. (1.99893) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 52. (1.99902) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 53. (1.99909) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0002 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 54. (1.99910) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 0.0000 0.0002 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 55. (1.99909) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 56. (1.99900) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0002 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 57. (1.99893) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 58. (1.99900) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0001 0.0000 0.0001 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 59. (1.99909) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 60. (1.99910) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 61. (1.99909) CR ( 1) C 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 -0.0002 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 62. (1.99902) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 63. (1.99893) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 64. (1.99902) CR ( 1) C 25 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0001 -0.0000 0.0001 -0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 65. (1.99909) CR ( 1) C 26 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 66. (1.99910) CR ( 1) C 27 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 67. (1.99909) CR ( 1) C 28 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 68. (1.99900) CR ( 1) C 29 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 69. (1.91711) LP ( 1) P 1 s( 49.19%)p 1.03( 50.80%)d 0.00( 0.01%) -0.0000 -0.0002 0.7012 0.0134 -0.0009 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0002 0.7116 -0.0404 0.0000 0.0000 -0.0000 -0.0000 -0.0078 70. (0.00487) RY*( 1) P 1 s( 0.00%)p 1.00( 22.94%)d 3.36( 77.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0670 -0.2794 0.0000 -0.0488 0.3802 -0.0000 -0.0000 -0.0000 0.8064 -0.1192 -0.3227 0.0435 0.0000 71. (0.00487) RY*( 2) P 1 s( 0.00%)p 1.00( 22.94%)d 3.36( 77.06%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0488 -0.3802 -0.0000 0.0670 -0.2794 -0.0000 -0.0000 0.0000 -0.0435 0.3227 -0.1192 0.8064 -0.0000 72. (0.00417) RY*( 3) P 1 s( 21.24%)p 1.95( 41.38%)d 1.76( 37.38%) -0.0000 -0.0000 0.0100 0.4598 0.0290 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0482 -0.6415 -0.0000 0.0000 0.0000 -0.0000 0.6114 73. (0.00111) RY*( 4) P 1 s( 0.00%)p 1.00( 37.98%)d 1.63( 62.02%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0660 0.4154 -0.0000 0.0140 -0.4502 -0.0000 -0.0000 0.0000 0.4430 0.6210 -0.0267 -0.1938 -0.0000 74. (0.00111) RY*( 5) P 1 s( 0.00%)p 1.00( 37.98%)d 1.63( 62.02%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0140 0.4502 -0.0000 0.0660 0.4154 0.0000 0.0000 -0.0000 0.1938 0.0267 0.6210 0.4430 0.0000 75. (0.00098) RY*( 6) P 1 s( 62.11%)p 0.61( 37.64%)d 0.00( 0.25%) 0.0000 -0.0000 0.0155 0.7876 0.0215 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0052 0.6135 -0.0000 -0.0000 0.0000 0.0000 0.0504 76. (0.00033) RY*( 7) P 1 s( 0.00%)p 1.00( 40.45%)d 1.47( 59.55%) -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0535 -0.5997 -0.0000 0.0548 -0.1975 -0.0000 -0.0000 0.0000 0.1864 0.0633 0.6950 -0.2715 -0.0000 77. (0.00033) RY*( 8) P 1 s( 0.00%)p 1.00( 40.45%)d 1.47( 59.55%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0548 -0.1975 0.0000 -0.0535 0.5997 -0.0000 -0.0000 0.0000 -0.2715 0.6950 -0.0633 -0.1864 -0.0000 78. (0.00014) RY*( 9) P 1 s( 16.63%)p 1.27( 21.08%)d 3.75( 62.30%) -0.0000 -0.0000 -0.0080 0.4076 -0.0046 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0344 -0.4578 -0.0000 -0.0000 0.0000 0.0000 -0.7893 79. (0.00000) RY*(10) P 1 s( 99.95%)p 0.00( 0.00%)d 0.00( 0.05%) 80. (0.00666) RY*( 1) C 2 s( 0.93%)p99.67( 92.37%)d 7.24( 6.71%) 0.0000 -0.0352 0.0895 -0.0032 -0.0017 -0.0156 0.0460 0.8950 -0.0186 -0.3462 -0.0281 -0.0843 -0.2090 -0.1233 -0.0167 81. (0.00386) RY*( 2) C 2 s( 0.18%)p99.99( 99.44%)d 2.17( 0.38%) 0.0000 0.0018 0.0377 0.0181 -0.0279 0.5677 -0.0121 0.3055 -0.0362 0.7593 -0.0525 0.0167 0.0246 0.0018 -0.0131 82. (0.00161) RY*( 3) C 2 s( 51.80%)p 0.89( 46.01%)d 0.04( 2.19%) 0.0000 0.0022 0.7168 0.0648 0.0028 -0.5674 0.0223 0.0696 -0.0056 0.3643 0.0506 0.0418 -0.0161 0.0520 0.1211 83. (0.00099) RY*( 4) C 2 s( 35.20%)p 1.42( 49.85%)d 0.42( 14.95%) 0.0000 0.0112 0.5928 0.0201 -0.0062 0.5661 0.0153 -0.1970 0.0077 -0.3728 -0.1077 0.0375 -0.1151 0.1264 0.3276 84. (0.00064) RY*( 5) C 2 s( 1.26%)p 0.35( 0.45%)d77.95( 98.29%) 0.0000 0.0005 0.1116 0.0125 0.0070 0.0468 0.0013 -0.0081 -0.0049 -0.0462 0.0157 0.2922 -0.3102 0.5634 -0.6955 85. (0.00026) RY*( 6) C 2 s( 8.40%)p 0.34( 2.83%)d10.56( 88.77%) 0.0000 0.0033 0.2884 0.0291 -0.0027 0.0984 0.0055 0.0077 -0.0159 -0.1352 -0.1918 -0.0144 0.6609 -0.3592 -0.5337 86. (0.00020) RY*( 7) C 2 s( 1.24%)p 1.72( 2.13%)d78.18( 96.64%) 0.0000 0.0021 0.1106 -0.0109 -0.0183 0.1385 -0.0006 -0.0112 -0.0074 -0.0397 0.9084 -0.3447 0.0798 0.0047 -0.1266 87. (0.00009) RY*( 8) C 2 s( 10.38%)p 0.59( 6.09%)d 8.05( 83.53%) 88. (0.00005) RY*( 9) C 2 s( 40.74%)p 0.01( 0.50%)d 1.44( 58.75%) 89. (0.00001) RY*(10) C 2 s( 49.94%)p 0.01( 0.42%)d 0.99( 49.63%) 90. (0.00647) RY*( 1) C 3 s( 0.08%)p99.99( 94.22%)d74.14( 5.70%) 0.0000 -0.0099 0.0256 0.0040 0.0170 0.4495 -0.0068 -0.3672 0.0265 0.7774 0.0821 -0.1173 0.0373 -0.1188 -0.1449 91. (0.00279) RY*( 2) C 3 s( 0.04%)p99.99( 97.96%)d56.56( 2.01%) -0.0000 -0.0097 0.0156 0.0044 -0.0115 0.3592 -0.0314 0.8980 0.0014 0.2075 0.0564 0.0121 0.1257 0.0279 -0.0126 92. (0.00074) RY*( 3) C 3 s( 0.32%)p99.99( 48.18%)d99.99( 51.49%) -0.0000 0.0004 0.0561 0.0091 0.0092 0.5522 -0.0030 -0.1482 -0.0074 -0.3934 -0.4400 0.0687 0.4069 -0.3765 0.0966 93. (0.00048) RY*( 4) C 3 s( 0.44%)p99.99( 47.01%)d99.99( 52.55%) -0.0000 0.0000 0.0658 0.0069 0.0028 -0.5546 -0.0007 0.1342 -0.0038 0.3802 -0.5571 0.1612 0.2791 -0.3056 -0.1336 94. (0.00033) RY*( 5) C 3 s( 98.11%)p 0.00( 0.10%)d 0.02( 1.79%) -0.0000 0.0038 0.9842 0.1114 -0.0117 -0.0129 0.0056 -0.0175 -0.0159 -0.0112 0.0553 0.0137 0.0097 0.1101 0.0489 95. (0.00011) RY*( 6) C 3 s( 0.46%)p 5.26( 2.40%)d99.99( 97.15%) -0.0000 -0.0043 0.0510 0.0440 -0.0130 0.1116 -0.0214 0.0974 -0.0043 0.0376 -0.4140 -0.1651 -0.8076 -0.2676 0.2212 96. (0.00005) RY*( 7) C 3 s( 51.83%)p 0.01( 0.49%)d 0.92( 47.67%) 97. (0.00001) RY*( 8) C 3 s( 42.70%)p 0.03( 1.15%)d 1.31( 56.14%) 98. (0.00002) RY*( 9) C 3 s( 3.92%)p 0.94( 3.69%)d23.57( 92.39%) 99. (0.00002) RY*(10) C 3 s( 2.13%)p 2.32( 4.93%)d43.72( 92.94%) 100. (0.00500) RY*( 1) C 4 s( 0.35%)p99.99( 92.41%)d20.83( 7.24%) -0.0000 -0.0128 0.0561 0.0128 0.0169 0.5136 0.0220 0.6849 0.0154 0.4362 -0.1648 -0.0383 -0.2000 -0.0054 0.0617 101. (0.00284) RY*( 2) C 4 s( 0.13%)p99.99( 98.36%)d11.63( 1.51%) -0.0000 -0.0003 0.0351 0.0082 0.0105 -0.2659 -0.0271 0.6449 0.0274 -0.7039 0.0195 -0.0601 -0.0224 -0.0772 -0.0680 102. (0.00061) RY*( 3) C 4 s( 0.15%)p 8.19( 1.19%)d99.99( 98.67%) 0.0000 0.0001 0.0373 0.0078 -0.0076 0.0867 0.0017 -0.0320 0.0042 -0.0571 -0.5973 0.3956 0.2136 0.0267 -0.6536 103. (0.00039) RY*( 4) C 4 s( 0.76%)p99.99( 86.81%)d16.44( 12.44%) 0.0000 0.0003 0.0865 0.0091 0.0045 0.7467 -0.0028 -0.2442 -0.0052 -0.5009 -0.0646 -0.0650 0.1528 -0.2094 0.2208 104. (0.00025) RY*( 5) C 4 s( 96.10%)p 0.01( 0.90%)d 0.03( 3.00%) 0.0000 0.0021 0.9757 0.0943 -0.0121 -0.0650 -0.0136 -0.0079 -0.0097 0.0653 0.1265 0.0096 0.1089 0.0344 -0.0299 105. (0.00011) RY*( 6) C 4 s( 0.04%)p39.33( 1.56%)d99.99( 98.40%) 0.0000 0.0004 0.0015 0.0198 -0.0071 0.0326 0.0175 -0.0776 -0.0184 0.0883 0.1659 -0.5171 -0.1779 -0.5991 -0.5464 106. (0.00005) RY*( 7) C 4 s( 51.45%)p 0.01( 0.28%)d 0.94( 48.26%) 107. (0.00001) RY*( 8) C 4 s( 12.19%)p 0.62( 7.59%)d 6.58( 80.22%) 108. (0.00000) RY*( 9) C 4 s( 2.68%)p 3.89( 10.42%)d32.43( 86.90%) 109. (0.00001) RY*(10) C 4 s( 36.19%)p 0.02( 0.62%)d 1.75( 63.19%) 110. (0.00478) RY*( 1) C 5 s( 0.55%)p99.99( 91.92%)d13.77( 7.53%) -0.0000 -0.0128 0.0713 0.0150 0.0009 0.0310 0.0289 0.8877 -0.0118 -0.3595 0.0267 0.1003 0.1603 0.1735 0.0936 111. (0.00276) RY*( 2) C 5 s( 0.00%)p 1.00( 98.40%)d 0.02( 1.60%) 0.0000 0.0001 0.0046 0.0004 -0.0246 0.6081 -0.0115 0.2751 -0.0298 0.7327 0.0717 -0.0268 0.0745 -0.0319 -0.0596 112. (0.00062) RY*( 3) C 5 s( 0.01%)p99.99( 2.00%)d99.99( 97.99%) -0.0000 -0.0001 0.0108 0.0022 0.0067 -0.1101 -0.0023 0.0350 -0.0048 0.0813 0.1018 0.2318 -0.3583 0.5581 -0.6898 113. (0.00047) RY*( 4) C 5 s( 0.00%)p 1.00( 88.68%)d 0.13( 11.32%) 0.0000 0.0001 0.0053 0.0024 0.0069 0.7436 -0.0025 -0.2382 -0.0049 -0.5263 -0.2127 0.1325 0.0684 0.0016 -0.2137 114. (0.00025) RY*( 5) C 5 s( 96.52%)p 0.00( 0.09%)d 0.04( 3.39%) 0.0000 0.0025 0.9735 0.1324 -0.0008 -0.0058 -0.0184 -0.0214 0.0078 0.0069 -0.0298 -0.1036 -0.0964 -0.1003 -0.0539 115. (0.00010) RY*( 6) C 5 s( 0.00%)p 1.00( 1.65%)d59.75( 98.35%) -0.0000 0.0001 0.0013 0.0017 0.0163 -0.0728 0.0076 -0.0382 0.0197 -0.0948 0.5627 -0.2059 0.5821 -0.2349 -0.4801 116. (0.00005) RY*( 7) C 5 s( 56.41%)p 0.00( 0.19%)d 0.77( 43.41%) 117. (0.00001) RY*( 8) C 5 s( 2.73%)p 2.58( 7.03%)d33.08( 90.24%) 118. (0.00000) RY*( 9) C 5 s( 0.79%)p11.62( 9.19%)d99.99( 90.02%) 119. (0.00001) RY*(10) C 5 s( 43.03%)p 0.02( 0.99%)d 1.30( 55.98%) 120. (0.00510) RY*( 1) C 6 s( 0.50%)p99.99( 92.43%)d14.05( 7.06%) -0.0000 -0.0130 0.0679 0.0156 -0.0166 -0.4906 0.0062 0.2247 -0.0258 -0.7951 0.1017 -0.1325 0.0692 -0.1146 -0.1575 121. (0.00280) RY*( 2) C 6 s( 0.06%)p99.99( 98.50%)d25.23( 1.44%) -0.0000 -0.0007 0.0238 0.0019 -0.0127 0.3400 -0.0378 0.9300 -0.0014 0.0546 -0.0605 -0.0343 -0.0840 -0.0494 -0.0082 122. (0.00062) RY*( 3) C 6 s( 0.20%)p 9.71( 1.93%)d99.99( 97.87%) 0.0000 0.0001 0.0442 0.0055 0.0075 -0.1142 -0.0018 0.0216 -0.0037 0.0754 -0.6472 0.1369 0.5336 -0.4984 0.0894 123. (0.00040) RY*( 4) C 6 s( 0.27%)p99.99( 86.74%)d48.66( 12.99%) 0.0000 0.0002 0.0511 0.0077 0.0065 0.7334 -0.0016 -0.2421 -0.0034 -0.5205 -0.2006 0.1483 0.0432 0.0497 -0.2516 124. (0.00025) RY*( 5) C 6 s( 96.00%)p 0.00( 0.33%)d 0.04( 3.67%) 0.0000 0.0027 0.9756 0.0904 0.0094 -0.0290 -0.0043 -0.0082 0.0180 0.0443 -0.0136 0.0647 -0.0114 0.1432 0.1081 125. (0.00011) RY*( 6) C 6 s( 0.40%)p 3.73( 1.50%)d99.99( 98.10%) 0.0000 0.0006 0.0578 0.0258 0.0092 -0.0466 0.0245 -0.1098 0.0021 -0.0066 -0.4223 -0.3048 -0.7641 -0.3516 -0.0475 126. (0.00005) RY*( 7) C 6 s( 53.77%)p 0.01( 0.30%)d 0.85( 45.93%) 127. (0.00001) RY*( 8) C 6 s( 24.16%)p 0.09( 2.22%)d 3.05( 73.62%) 128. (0.00001) RY*( 9) C 6 s( 22.66%)p 0.28( 6.39%)d 3.13( 70.95%) 129. (0.00001) RY*(10) C 6 s( 2.00%)p 4.89( 9.80%)d44.00( 88.19%) 130. (0.00596) RY*( 1) C 7 s( 0.08%)p99.99( 93.77%)d80.21( 6.15%) 0.0000 -0.0095 0.0257 -0.0041 -0.0186 -0.4622 -0.0218 -0.7676 -0.0132 -0.3659 -0.1475 -0.0444 -0.1898 -0.0213 0.0360 131. (0.00300) RY*( 2) C 7 s( 1.22%)p78.81( 96.20%)d 2.11( 2.58%) -0.0000 -0.0086 0.1087 0.0181 0.0071 -0.3604 -0.0206 0.5639 0.0271 -0.7162 -0.0599 0.0837 0.0222 0.0972 0.0724 132. (0.00084) RY*( 3) C 7 s( 8.92%)p 6.79( 60.57%)d 3.42( 30.51%) -0.0000 -0.0005 0.2970 0.0316 0.0033 -0.6172 0.0063 0.1362 -0.0005 0.4541 0.2934 -0.1850 0.0169 -0.0506 0.4266 133. (0.00067) RY*( 4) C 7 s( 67.60%)p 0.02( 1.50%)d 0.46( 30.90%) -0.0000 0.0037 0.8189 0.0729 0.0009 0.0111 0.0182 -0.0623 0.0107 0.1026 -0.2654 0.2578 0.2047 0.0625 -0.3554 134. (0.00041) RY*( 5) C 7 s( 19.19%)p 1.83( 35.06%)d 2.38( 45.75%) -0.0000 0.0029 0.4379 0.0114 0.0085 0.4787 0.0063 -0.1500 0.0025 -0.3143 0.4934 -0.2174 -0.1732 0.1047 0.3548 135. (0.00010) RY*( 6) C 7 s( 0.45%)p 5.46( 2.43%)d99.99( 97.12%) -0.0000 -0.0012 0.0666 0.0048 0.0090 -0.0886 -0.0137 0.0685 0.0203 -0.1055 0.2772 -0.5239 0.0113 -0.5460 -0.5672 136. (0.00005) RY*( 7) C 7 s( 62.39%)p 0.01( 0.38%)d 0.60( 37.23%) 137. (0.00003) RY*( 8) C 7 s( 3.56%)p 1.28( 4.54%)d25.84( 91.90%) 138. (0.00002) RY*( 9) C 7 s( 36.15%)p 0.02( 0.54%)d 1.75( 63.30%) 139. (0.00002) RY*(10) C 7 s( 0.47%)p10.97( 5.15%)d99.99( 94.38%) 140. (0.00146) RY*( 1) H 8 s(100.00%) -0.0026 1.0000 141. (0.00090) RY*( 1) H 9 s(100.00%) -0.0015 1.0000 142. (0.00085) RY*( 1) H 10 s(100.00%) -0.0014 1.0000 143. (0.00089) RY*( 1) H 11 s(100.00%) -0.0014 1.0000 144. (0.00107) RY*( 1) H 12 s(100.00%) -0.0023 1.0000 145. (0.00666) RY*( 1) C 13 s( 0.93%)p99.67( 92.37%)d 7.24( 6.71%) 0.0000 -0.0352 0.0895 -0.0032 0.0407 0.7829 -0.0215 -0.4340 -0.0186 -0.3462 -0.0928 -0.1389 0.1775 0.0860 -0.0167 146. (0.00386) RY*( 2) C 13 s( 0.18%)p99.99( 99.44%)d 2.17( 0.38%) -0.0000 0.0018 0.0377 0.0181 0.0035 -0.0193 0.0302 -0.6444 -0.0362 0.7593 0.0278 0.0129 -0.0268 0.0446 -0.0131 147. (0.00161) RY*( 3) C 13 s( 51.80%)p 0.89( 46.01%)d 0.04( 2.19%) 0.0000 0.0022 0.7168 0.0648 0.0179 0.3440 -0.0136 0.4566 -0.0056 0.3643 0.0197 -0.0348 -0.0281 -0.0699 0.1211 148. (0.00099) RY*( 4) C 13 s( 35.20%)p 1.42( 49.85%)d 0.42( 14.95%) 0.0000 0.0112 0.5928 0.0201 0.0164 -0.4536 -0.0023 -0.3918 0.0077 -0.3728 0.1633 -0.1184 0.0251 0.0301 0.3276 149. (0.00064) RY*( 5) C 13 s( 1.26%)p 0.35( 0.45%)d77.95( 98.29%) 0.0000 0.0005 0.1116 0.0125 -0.0024 -0.0304 -0.0067 -0.0365 -0.0049 -0.0462 0.4801 -0.4147 -0.0979 -0.2953 -0.6955 150. (0.00026) RY*( 6) C 13 s( 8.40%)p 0.34( 2.83%)d10.56( 88.77%) 0.0000 0.0033 0.2884 0.0291 0.0061 -0.0425 -0.0005 -0.0891 -0.0159 -0.1352 -0.2152 0.5795 -0.3180 0.3457 -0.5337 151. (0.00020) RY*( 7) C 13 s( 1.24%)p 1.72( 2.13%)d78.18( 96.64%) -0.0000 0.0021 0.1106 -0.0109 0.0087 -0.0789 0.0161 -0.1143 -0.0074 -0.0397 -0.4501 0.2415 0.2586 -0.7890 -0.1266 152. (0.00009) RY*( 8) C 13 s( 10.38%)p 0.59( 6.09%)d 8.05( 83.53%) 153. (0.00005) RY*( 9) C 13 s( 40.74%)p 0.01( 0.50%)d 1.44( 58.75%) 154. (0.00001) RY*(10) C 13 s( 49.94%)p 0.01( 0.42%)d 0.99( 49.63%) 155. (0.00596) RY*( 1) C 14 s( 0.08%)p99.99( 93.77%)d80.21( 6.15%) -0.0000 -0.0095 0.0257 -0.0041 -0.0096 -0.4336 0.0270 0.7841 -0.0132 -0.3659 0.0553 -0.1422 0.1333 0.1384 0.0360 156. (0.00300) RY*( 2) C 14 s( 1.22%)p78.81( 96.20%)d 2.11( 2.58%) -0.0000 -0.0086 0.1087 0.0181 -0.0214 0.6685 0.0041 0.0301 0.0271 -0.7162 0.1141 -0.0226 -0.0836 0.0033 0.0724 157. (0.00084) RY*( 3) C 14 s( 8.92%)p 6.79( 60.57%)d 3.42( 30.51%) 0.0000 -0.0005 0.2970 0.0316 0.0038 0.4266 -0.0060 0.4663 -0.0005 0.4541 -0.1905 0.1071 0.1517 -0.2288 0.4266 158. (0.00067) RY*( 4) C 14 s( 67.60%)p 0.02( 1.50%)d 0.46( 30.90%) 0.0000 0.0037 0.8189 0.0729 0.0154 -0.0595 -0.0099 0.0215 0.0107 0.1026 0.1868 0.0484 -0.3256 0.1987 -0.3554 159. (0.00041) RY*( 5) C 14 s( 19.19%)p 1.83( 35.06%)d 2.38( 45.75%) 0.0000 0.0029 0.4379 0.0114 0.0012 -0.3693 -0.0105 -0.3396 0.0025 -0.3143 -0.1560 -0.0413 0.2749 -0.4796 0.3548 160. (0.00010) RY*( 6) C 14 s( 0.45%)p 5.46( 2.43%)d99.99( 97.12%) -0.0000 -0.0012 0.0666 0.0048 -0.0163 0.1036 -0.0010 0.0425 0.0203 -0.1055 -0.6114 0.2717 0.4480 0.0330 -0.5672 161. (0.00005) RY*( 7) C 14 s( 62.39%)p 0.01( 0.38%)d 0.60( 37.23%) 162. (0.00003) RY*( 8) C 14 s( 3.56%)p 1.28( 4.54%)d25.84( 91.90%) 163. (0.00002) RY*( 9) C 14 s( 19.60%)p 0.07( 1.28%)d 4.04( 79.11%) 164. (0.00002) RY*(10) C 14 s( 17.02%)p 0.26( 4.41%)d 4.62( 78.57%) 165. (0.00510) RY*( 1) C 15 s( 0.50%)p99.99( 92.43%)d14.05( 7.06%) -0.0000 -0.0130 0.0679 0.0156 0.0136 0.4399 0.0113 0.3125 -0.0258 -0.7951 -0.1501 0.1262 0.0801 -0.0308 -0.1575 166. (0.00280) RY*( 2) C 15 s( 0.06%)p99.99( 98.50%)d25.23( 1.44%) 0.0000 -0.0007 0.0238 0.0019 -0.0264 0.6354 0.0299 -0.7594 -0.0014 0.0546 -0.0125 -0.0556 0.0717 0.0771 -0.0082 167. (0.00062) RY*( 3) C 15 s( 0.20%)p 9.71( 1.93%)d99.99( 97.87%) -0.0000 0.0001 0.0442 0.0055 -0.0053 0.0758 -0.0056 0.0881 -0.0037 0.0754 -0.1080 0.3937 -0.3853 0.8097 0.0894 168. (0.00040) RY*( 4) C 15 s( 0.27%)p99.99( 86.74%)d48.66( 12.99%) -0.0000 0.0002 0.0511 0.0077 -0.0047 -0.5764 -0.0048 -0.5141 -0.0034 -0.5205 0.1434 -0.0367 -0.1500 0.1489 -0.2516 169. (0.00025) RY*( 5) C 15 s( 96.00%)p 0.00( 0.33%)d 0.04( 3.67%) 0.0000 0.0027 0.9756 0.0904 -0.0085 0.0074 -0.0060 0.0292 0.0180 0.0443 0.1308 -0.0422 -0.0503 -0.0598 0.1081 170. (0.00011) RY*( 6) C 15 s( 0.40%)p 3.73( 1.50%)d99.99( 98.10%) -0.0000 0.0006 0.0578 0.0258 0.0166 -0.0718 -0.0203 0.0952 0.0021 -0.0066 -0.0933 -0.5093 0.6461 0.5415 -0.0475 171. (0.00005) RY*( 7) C 15 s( 53.77%)p 0.01( 0.30%)d 0.85( 45.93%) 172. (0.00001) RY*( 8) C 15 s( 37.66%)p 0.09( 3.32%)d 1.57( 59.02%) 173. (0.00001) RY*( 9) C 15 s( 9.28%)p 0.58( 5.34%)d 9.21( 85.39%) 174. (0.00001) RY*(10) C 15 s( 1.90%)p 5.13( 9.75%)d46.47( 88.35%) 175. (0.00478) RY*( 1) C 16 s( 0.55%)p99.99( 91.92%)d13.77( 7.53%) 0.0000 -0.0128 0.0713 0.0150 0.0246 0.7533 -0.0152 -0.4707 -0.0118 -0.3595 0.1369 0.0887 -0.1670 -0.1099 0.0936 176. (0.00276) RY*( 2) C 16 s( 0.00%)p 1.00( 98.40%)d 0.02( 1.60%) -0.0000 0.0001 0.0046 0.0004 0.0023 -0.0658 0.0271 -0.6642 -0.0298 0.7327 -0.0635 0.0779 -0.0141 -0.0461 -0.0596 177. (0.00062) RY*( 3) C 16 s( 0.01%)p99.99( 2.00%)d99.99( 97.99%) -0.0000 -0.0001 0.0108 0.0022 -0.0054 0.0853 -0.0047 0.0778 -0.0048 0.0813 0.4324 -0.4262 -0.0216 -0.3672 -0.6898 178. (0.00047) RY*( 4) C 16 s( 0.00%)p 1.00( 88.68%)d 0.13( 11.32%) -0.0000 0.0001 0.0053 0.0024 -0.0057 -0.5781 -0.0047 -0.5249 -0.0049 -0.5263 0.1077 -0.0070 -0.1490 0.1835 -0.2137 179. (0.00025) RY*( 5) C 16 s( 96.52%)p 0.00( 0.09%)d 0.04( 3.39%) -0.0000 0.0025 0.9735 0.1324 -0.0155 -0.0156 0.0099 0.0157 0.0078 0.0069 -0.0720 -0.0317 0.1379 0.0759 -0.0539 180. (0.00010) RY*( 6) C 16 s( 0.00%)p 1.00( 1.65%)d59.75( 98.35%) 0.0000 0.0001 0.0013 0.0017 -0.0016 0.0033 -0.0179 0.0821 0.0197 -0.0948 -0.4848 0.6071 -0.1127 -0.3698 -0.4801 181. (0.00005) RY*( 7) C 16 s( 56.41%)p 0.00( 0.19%)d 0.77( 43.41%) 182. (0.00001) RY*( 8) C 16 s( 21.57%)p 0.27( 5.83%)d 3.37( 72.60%) 183. (0.00000) RY*( 9) C 16 s( 2.23%)p 4.04( 9.01%)d39.84( 88.77%) 184. (0.00001) RY*(10) C 16 s( 22.75%)p 0.10( 2.38%)d 3.29( 74.88%) 185. (0.00500) RY*( 1) C 17 s( 0.35%)p99.99( 92.41%)d20.83( 7.24%) 0.0000 -0.0128 0.0561 0.0128 0.0106 0.3363 -0.0256 -0.7872 0.0154 0.4362 0.0777 -0.1540 0.1332 0.1454 0.0617 186. (0.00284) RY*( 2) C 17 s( 0.13%)p99.99( 98.36%)d11.63( 1.51%) 0.0000 -0.0003 0.0351 0.0082 -0.0287 0.6915 0.0044 -0.0922 0.0274 -0.7039 -0.0766 0.0107 0.0633 0.0217 -0.0680 187. (0.00061) RY*( 3) C 17 s( 0.15%)p 8.19( 1.19%)d99.99( 98.67%) -0.0000 0.0001 0.0373 0.0078 0.0053 -0.0711 0.0057 -0.0591 0.0042 -0.0571 0.3217 -0.0127 -0.4494 0.5039 -0.6536 188. (0.00039) RY*( 4) C 17 s( 0.76%)p99.99( 86.81%)d16.44( 12.44%) -0.0000 0.0003 0.0865 0.0091 -0.0046 -0.5848 -0.0025 -0.5246 -0.0052 -0.5009 -0.1491 0.1649 -0.0201 0.1606 0.2208 189. (0.00025) RY*( 5) C 17 s( 96.10%)p 0.01( 0.90%)d 0.03( 3.00%) -0.0000 0.0021 0.9757 0.0943 -0.0057 0.0257 0.0172 0.0602 -0.0097 0.0653 -0.0334 0.0895 -0.0627 -0.1268 -0.0299 190. (0.00011) RY*( 6) C 17 s( 0.04%)p39.33( 1.56%)d99.99( 98.40%) -0.0000 0.0004 0.0015 0.0198 0.0187 -0.0835 -0.0026 0.0105 -0.0184 0.0883 -0.6018 0.1045 0.5368 0.1559 -0.5464 191. (0.00005) RY*( 7) C 17 s( 51.45%)p 0.01( 0.28%)d 0.94( 48.26%) 192. (0.00001) RY*( 8) C 17 s( 3.72%)p 1.71( 6.37%)d24.18( 89.91%) 193. (0.00000) RY*( 9) C 17 s( 8.12%)p 1.12( 9.07%)d10.19( 82.81%) 194. (0.00001) RY*(10) C 17 s( 39.22%)p 0.08( 3.20%)d 1.47( 57.58%) 195. (0.00647) RY*( 1) C 18 s( 0.08%)p99.99( 94.22%)d74.14( 5.70%) 0.0000 -0.0099 0.0256 0.0040 -0.0144 -0.5428 -0.0114 -0.2057 0.0265 0.7774 -0.1439 0.0909 0.0830 -0.0117 -0.1449 196. (0.00279) RY*( 2) C 18 s( 0.04%)p99.99( 97.96%)d56.56( 2.01%) -0.0000 -0.0097 0.0156 0.0044 -0.0215 0.5981 0.0257 -0.7601 0.0014 0.2075 -0.0040 0.1028 -0.0733 -0.0628 -0.0126 197. (0.00074) RY*( 3) C 18 s( 0.32%)p99.99( 48.18%)d99.99( 51.49%) -0.0000 0.0004 0.0561 0.0091 -0.0072 -0.4044 -0.0064 -0.4042 -0.0074 -0.3934 -0.1061 0.3180 -0.2629 0.5693 0.0966 198. (0.00048) RY*( 4) C 18 s( 0.44%)p99.99( 47.01%)d99.99( 52.55%) -0.0000 0.0000 0.0658 0.0069 -0.0020 0.3935 -0.0021 0.4132 -0.0038 0.3802 0.0139 0.1611 -0.2791 0.6353 -0.1336 199. (0.00033) RY*( 5) C 18 s( 98.11%)p 0.00( 0.10%)d 0.02( 1.79%) -0.0000 0.0038 0.9842 0.1114 0.0107 -0.0087 0.0073 0.0199 -0.0159 -0.0112 0.0677 0.0016 -0.0168 -0.1029 0.0489 200. (0.00011) RY*( 6) C 18 s( 0.46%)p 5.26( 2.40%)d99.99( 97.15%) -0.0000 -0.0043 0.0510 0.0440 -0.0120 0.0285 0.0219 -0.1453 -0.0043 0.0376 -0.0247 -0.6169 0.5468 0.4923 0.2212 201. (0.00005) RY*( 7) C 18 s( 51.83%)p 0.01( 0.49%)d 0.92( 47.67%) 202. (0.00002) RY*( 8) C 18 s( 13.84%)p 0.17( 2.36%)d 6.06( 83.81%) 203. (0.00001) RY*( 9) C 18 s( 32.05%)p 0.08( 2.47%)d 2.04( 65.48%) 204. (0.00002) RY*(10) C 18 s( 2.86%)p 1.73( 4.95%)d32.22( 92.19%) 205. (0.00107) RY*( 1) H 19 s(100.00%) -0.0023 1.0000 206. (0.00089) RY*( 1) H 20 s(100.00%) -0.0014 1.0000 207. (0.00085) RY*( 1) H 21 s(100.00%) -0.0014 1.0000 208. (0.00090) RY*( 1) H 22 s(100.00%) -0.0015 1.0000 209. (0.00146) RY*( 1) H 23 s(100.00%) -0.0026 1.0000 210. (0.00666) RY*( 1) C 24 s( 0.93%)p99.67( 92.37%)d 7.24( 6.71%) -0.0000 -0.0352 0.0895 -0.0032 -0.0390 -0.7673 -0.0245 -0.4610 -0.0186 -0.3462 0.1208 0.2232 0.0315 0.0373 -0.0167 211. (0.00386) RY*( 2) C 24 s( 0.18%)p99.99( 99.44%)d 2.17( 0.38%) -0.0000 0.0018 0.0377 0.0181 0.0244 -0.5484 -0.0182 0.3389 -0.0362 0.7593 0.0247 -0.0296 0.0022 -0.0463 -0.0131 212. (0.00161) RY*( 3) C 24 s( 51.80%)p 0.89( 46.01%)d 0.04( 2.19%) 0.0000 0.0022 0.7168 0.0648 -0.0207 0.2234 -0.0087 -0.5262 -0.0056 0.3643 -0.0704 -0.0069 0.0442 0.0179 0.1211 213. (0.00099) RY*( 4) C 24 s( 35.20%)p 1.42( 49.85%)d 0.42( 14.95%) 0.0000 0.0112 0.5928 0.0201 -0.0101 -0.1125 -0.0131 0.5887 0.0077 -0.3728 -0.0556 0.0809 0.0900 -0.1565 0.3276 214. (0.00064) RY*( 5) C 24 s( 1.26%)p 0.35( 0.45%)d77.95( 98.29%) 0.0000 0.0005 0.1116 0.0125 -0.0046 -0.0164 0.0054 0.0446 -0.0049 -0.0462 -0.4958 0.1225 0.4081 -0.2681 -0.6955 215. (0.00026) RY*( 6) C 24 s( 8.40%)p 0.34( 2.83%)d10.56( 88.77%) 0.0000 0.0033 0.2884 0.0291 -0.0034 -0.0559 -0.0050 0.0814 -0.0159 -0.1352 0.4070 -0.5652 -0.3429 0.0135 -0.5337 216. (0.00020) RY*( 7) C 24 s( 1.24%)p 1.72( 2.13%)d78.18( 96.64%) -0.0000 0.0021 0.1106 -0.0109 0.0096 -0.0596 -0.0156 0.1255 -0.0074 -0.0397 -0.4583 0.1032 -0.3385 0.7843 -0.1266 217. (0.00009) RY*( 8) C 24 s( 10.38%)p 0.59( 6.09%)d 8.05( 83.53%) 218. (0.00005) RY*( 9) C 24 s( 40.74%)p 0.01( 0.50%)d 1.44( 58.75%) 219. (0.00001) RY*(10) C 24 s( 49.94%)p 0.01( 0.42%)d 0.99( 49.63%) 220. (0.00647) RY*( 1) C 25 s( 0.08%)p99.99( 94.22%)d74.14( 5.70%) 0.0000 -0.0099 0.0256 0.0040 -0.0026 0.0933 0.0182 0.5729 0.0265 0.7774 0.0618 0.0264 -0.1202 0.1305 -0.1449 221. (0.00279) RY*( 2) C 25 s( 0.04%)p99.99( 97.96%)d56.56( 2.01%) -0.0000 -0.0097 0.0156 0.0044 0.0330 -0.9573 0.0058 -0.1379 0.0014 0.2075 -0.0524 -0.1149 -0.0524 0.0349 -0.0126 222. (0.00074) RY*( 3) C 25 s( 0.32%)p99.99( 48.18%)d99.99( 51.49%) -0.0000 0.0004 0.0561 0.0091 -0.0020 -0.1478 0.0094 0.5523 -0.0074 -0.3934 0.5461 -0.3867 -0.1440 -0.1928 0.0966 223. (0.00048) RY*( 4) C 25 s( 0.44%)p99.99( 47.01%)d99.99( 52.55%) -0.0000 0.0000 0.0658 0.0069 -0.0008 0.1611 0.0028 -0.5474 -0.0038 0.3802 0.5432 -0.3223 0.0000 -0.3297 -0.1336 224. (0.00033) RY*( 5) C 25 s( 98.11%)p 0.00( 0.10%)d 0.02( 1.79%) -0.0000 0.0038 0.9842 0.1114 0.0010 0.0216 -0.0129 -0.0024 -0.0159 -0.0112 -0.1230 -0.0153 0.0070 -0.0072 0.0489 225. (0.00011) RY*( 6) C 25 s( 0.46%)p 5.26( 2.40%)d99.99( 97.15%) -0.0000 -0.0043 0.0510 0.0440 0.0250 -0.1401 -0.0005 0.0480 -0.0043 0.0376 0.4387 0.7820 0.2608 -0.2248 0.2212 226. (0.00005) RY*( 7) C 25 s( 51.83%)p 0.01( 0.49%)d 0.92( 47.67%) 227. (0.00001) RY*( 8) C 25 s( 42.10%)p 0.02( 1.04%)d 1.35( 56.85%) 228. (0.00002) RY*( 9) C 25 s( 3.32%)p 1.14( 3.79%)d27.97( 92.89%) 229. (0.00002) RY*(10) C 25 s( 3.32%)p 1.49( 4.94%)d27.59( 91.74%) 230. (0.00500) RY*( 1) C 26 s( 0.35%)p99.99( 92.41%)d20.83( 7.24%) -0.0000 -0.0128 0.0561 0.0128 -0.0275 -0.8499 0.0037 0.1023 0.0154 0.4362 0.0870 0.1923 0.0668 -0.1400 0.0617 231. (0.00284) RY*( 2) C 26 s( 0.13%)p99.99( 98.36%)d11.63( 1.51%) -0.0000 -0.0003 0.0351 0.0082 0.0182 -0.4256 0.0226 -0.5527 0.0274 -0.7039 0.0571 0.0494 -0.0409 0.0555 -0.0680 232. (0.00061) RY*( 3) C 26 s( 0.15%)p 8.19( 1.19%)d99.99( 98.67%) 0.0000 0.0001 0.0373 0.0078 0.0023 -0.0157 -0.0075 0.0911 0.0042 -0.0571 0.2755 -0.3828 0.2357 -0.5306 -0.6536 233. (0.00039) RY*( 4) C 26 s( 0.76%)p99.99( 86.81%)d16.44( 12.44%) 0.0000 0.0003 0.0865 0.0091 0.0002 -0.1619 0.0052 0.7687 -0.0052 -0.5009 0.2136 -0.0998 -0.1327 0.0488 0.2208 234. (0.00025) RY*( 5) C 26 s( 96.10%)p 0.01( 0.90%)d 0.03( 3.00%) 0.0000 0.0021 0.9757 0.0943 0.0178 0.0393 -0.0036 -0.0523 -0.0097 0.0653 -0.0931 -0.0991 -0.0462 0.0923 -0.0299 235. (0.00011) RY*( 6) C 26 s( 0.04%)p39.33( 1.56%)d99.99( 98.40%) 0.0000 0.0004 0.0015 0.0198 -0.0116 0.0509 -0.0149 0.0671 -0.0184 0.0883 0.4359 0.4126 -0.3589 0.4432 -0.5464 236. (0.00005) RY*( 7) C 26 s( 51.45%)p 0.01( 0.28%)d 0.94( 48.26%) 237. (0.00001) RY*( 8) C 26 s( 45.42%)p 0.03( 1.15%)d 1.18( 53.43%) 238. (0.00000) RY*( 9) C 26 s( 3.60%)p 2.92( 10.53%)d23.84( 85.87%) 239. (0.00001) RY*(10) C 26 s( 2.04%)p 3.41( 6.95%)d44.60( 91.01%) 240. (0.00478) RY*( 1) C 27 s( 0.55%)p99.99( 91.92%)d13.77( 7.53%) -0.0000 -0.0128 0.0713 0.0150 -0.0254 -0.7842 -0.0137 -0.4170 -0.0118 -0.3595 -0.1636 -0.1890 0.0067 -0.0637 0.0936 241. (0.00276) RY*( 2) C 27 s( 0.00%)p 1.00( 98.40%)d 0.02( 1.60%) 0.0000 0.0001 0.0046 0.0004 0.0223 -0.5423 -0.0155 0.3891 -0.0298 0.7327 -0.0082 -0.0511 -0.0604 0.0781 -0.0596 242. (0.00062) RY*( 3) C 27 s( 0.01%)p99.99( 2.00%)d99.99( 97.99%) -0.0000 -0.0001 0.0108 0.0022 -0.0014 0.0247 0.0070 -0.1128 -0.0048 0.0813 -0.5342 0.1944 0.3799 -0.1909 -0.6898 243. (0.00047) RY*( 4) C 27 s( 0.00%)p 1.00( 88.68%)d 0.13( 11.32%) 0.0000 0.0001 0.0053 0.0024 -0.0013 -0.1655 0.0073 0.7631 -0.0049 -0.5263 0.1050 -0.1255 0.0805 -0.1850 -0.2137 244. (0.00025) RY*( 5) C 27 s( 96.52%)p 0.00( 0.09%)d 0.04( 3.39%) 0.0000 0.0025 0.9735 0.1324 0.0163 0.0214 0.0085 0.0057 0.0078 0.0069 0.1017 0.1353 -0.0415 0.0244 -0.0539 245. (0.00010) RY*( 6) C 27 s( 0.00%)p 1.00( 1.65%)d59.75( 98.35%) -0.0000 0.0001 0.0013 0.0017 -0.0147 0.0695 0.0103 -0.0439 0.0197 -0.0948 -0.0779 -0.4011 -0.4694 0.6048 -0.4801 246. (0.00005) RY*( 7) C 27 s( 56.41%)p 0.00( 0.19%)d 0.77( 43.41%) 247. (0.00001) RY*( 8) C 27 s( 44.03%)p 0.01( 0.23%)d 1.27( 55.74%) 248. (0.00001) RY*( 9) C 27 s( 1.33%)p 6.52( 8.65%)d67.84( 90.02%) 249. (0.00001) RY*(10) C 27 s( 1.19%)p 7.02( 8.33%)d76.20( 90.48%) 250. (0.00510) RY*( 1) C 28 s( 0.50%)p99.99( 92.43%)d14.05( 7.06%) -0.0000 -0.0130 0.0679 0.0156 0.0029 0.0507 -0.0174 -0.5373 -0.0258 -0.7951 0.0484 0.0063 -0.1493 0.1454 -0.1575 251. (0.00280) RY*( 2) C 28 s( 0.06%)p99.99( 98.50%)d25.23( 1.44%) -0.0000 -0.0007 0.0238 0.0019 0.0391 -0.9754 0.0079 -0.1706 -0.0014 0.0546 0.0730 0.0899 0.0123 -0.0277 -0.0082 252. (0.00062) RY*( 3) C 28 s( 0.20%)p 9.71( 1.93%)d99.99( 97.87%) 0.0000 0.0001 0.0442 0.0055 -0.0022 0.0384 0.0074 -0.1097 -0.0037 0.0754 0.7552 -0.5306 -0.1483 -0.3113 0.0894 253. (0.00040) RY*( 4) C 28 s( 0.27%)p99.99( 86.74%)d48.66( 12.99%) 0.0000 0.0002 0.0511 0.0077 -0.0018 -0.1570 0.0065 0.7562 -0.0034 -0.5205 0.0572 -0.1116 0.1068 -0.1986 -0.2516 254. (0.00025) RY*( 5) C 28 s( 96.00%)p 0.00( 0.33%)d 0.04( 3.67%) 0.0000 0.0027 0.9756 0.0904 -0.0010 0.0216 0.0103 -0.0210 0.0180 0.0443 -0.1172 -0.0225 0.0617 -0.0834 0.1081 255. (0.00011) RY*( 6) C 28 s( 0.40%)p 3.73( 1.50%)d99.99( 98.10%) 0.0000 0.0006 0.0578 0.0258 -0.0259 0.1184 -0.0043 0.0146 0.0021 -0.0066 0.5156 0.8142 0.1181 -0.1900 -0.0475 256. (0.00005) RY*( 7) C 28 s( 53.77%)p 0.01( 0.30%)d 0.85( 45.93%) 257. (0.00001) RY*( 8) C 28 s( 20.70%)p 0.14( 2.92%)d 3.69( 76.37%) 258. (0.00001) RY*( 9) C 28 s( 26.28%)p 0.22( 5.75%)d 2.59( 67.97%) 259. (0.00001) RY*(10) C 28 s( 1.85%)p 5.25( 9.74%)d47.71( 88.41%) 260. (0.00596) RY*( 1) C 29 s( 0.08%)p99.99( 93.77%)d80.21( 6.15%) -0.0000 -0.0095 0.0257 -0.0041 0.0282 0.8959 -0.0052 -0.0165 -0.0132 -0.3659 0.0922 0.1866 0.0565 -0.1171 0.0360 261. (0.00300) RY*( 2) C 29 s( 1.22%)p78.81( 96.20%)d 2.11( 2.58%) -0.0000 -0.0086 0.1087 0.0181 0.0143 -0.3082 0.0165 -0.5940 0.0271 -0.7162 -0.0542 -0.0611 0.0613 -0.1005 0.0724 262. (0.00084) RY*( 3) C 29 s( 8.92%)p 6.79( 60.57%)d 3.42( 30.51%) 0.0000 -0.0005 0.2970 0.0316 -0.0071 0.1906 -0.0003 -0.6026 -0.0005 0.4541 -0.1029 0.0779 -0.1686 0.2794 0.4266 263. (0.00067) RY*( 4) C 29 s( 67.60%)p 0.02( 1.50%)d 0.46( 30.90%) 0.0000 0.0037 0.8189 0.0729 -0.0162 0.0484 -0.0084 0.0407 0.0107 0.1026 0.0786 -0.3062 0.1209 -0.2611 -0.3554 264. (0.00041) RY*( 5) C 29 s( 19.19%)p 1.83( 35.06%)d 2.38( 45.75%) 0.0000 0.0029 0.4379 0.0114 -0.0097 -0.1095 0.0042 0.4896 0.0025 -0.3143 -0.3373 0.2587 -0.1017 0.3749 0.3548 265. (0.00010) RY*( 6) C 29 s( 0.45%)p 5.46( 2.43%)d99.99( 97.12%) -0.0000 -0.0012 0.0666 0.0048 0.0073 -0.0150 0.0146 -0.1109 0.0203 -0.1055 0.3343 0.2521 -0.4593 0.5130 -0.5672 266. (0.00005) RY*( 7) C 29 s( 62.39%)p 0.01( 0.38%)d 0.60( 37.23%) 267. (0.00003) RY*( 8) C 29 s( 0.98%)p 4.02( 3.96%)d96.51( 95.05%) 268. (0.00002) RY*( 9) C 29 s( 26.68%)p 0.02( 0.43%)d 2.73( 72.89%) 269. (0.00002) RY*(10) C 29 s( 12.52%)p 0.47( 5.85%)d 6.52( 81.64%) 270. (0.00146) RY*( 1) H 30 s(100.00%) -0.0026 1.0000 271. (0.00090) RY*( 1) H 31 s(100.00%) -0.0015 1.0000 272. (0.00085) RY*( 1) H 32 s(100.00%) -0.0014 1.0000 273. (0.00089) RY*( 1) H 33 s(100.00%) -0.0014 1.0000 274. (0.00107) RY*( 1) H 34 s(100.00%) -0.0023 1.0000 275. (0.03873) BD*( 1) P 1 - C 2 ( 64.38%) 0.8024* P 1 s( 16.96%)p 4.84( 82.12%)d 0.05( 0.92%) 0.0000 -0.0004 -0.4114 0.0187 -0.0010 -0.0000 0.0164 0.0021 -0.0001 -0.8092 -0.0486 0.0001 0.4042 -0.0174 -0.0000 0.0019 0.0740 0.0606 0.0063 ( 35.62%) -0.5968* C 2 s( 28.84%)p 2.47( 71.12%)d 0.00( 0.05%) -0.0001 -0.5365 -0.0238 0.0021 0.0284 0.0075 0.7734 -0.0536 -0.3302 0.0156 0.0005 -0.0010 0.0143 0.0152 0.0055 276. (0.03873) BD*( 1) P 1 - C 13 ( 64.38%) 0.8024* P 1 s( 16.96%)p 4.84( 82.12%)d 0.05( 0.92%) -0.0000 0.0004 0.4114 -0.0187 0.0010 0.0001 0.7090 0.0431 -0.0001 -0.3904 -0.0225 -0.0001 -0.4042 0.0174 -0.0525 -0.0632 0.0387 0.0303 -0.0063 ( 35.62%) -0.5968* C 13 s( 28.84%)p 2.47( 71.12%)d 0.00( 0.05%) 0.0001 0.5365 0.0238 -0.0021 -0.6556 0.0502 0.4113 -0.0203 0.3302 -0.0156 -0.0129 -0.0129 0.0063 0.0080 -0.0055 277. (0.03873) BD*( 1) P 1 - C 24 ( 64.38%) 0.8024* P 1 s( 16.96%)p 4.84( 82.12%)d 0.05( 0.92%) -0.0000 0.0004 0.4114 -0.0187 0.0010 -0.0001 -0.6926 -0.0410 -0.0001 -0.4188 -0.0261 -0.0001 -0.4042 0.0174 0.0525 0.0651 0.0354 0.0303 -0.0063 ( 35.62%) -0.5968* C 24 s( 28.84%)p 2.47( 71.12%)d 0.00( 0.05%) 0.0001 0.5365 0.0238 -0.0021 0.6840 -0.0427 0.3621 -0.0333 0.3302 -0.0156 0.0134 0.0119 0.0080 0.0072 -0.0055 278. (0.02148) BD*( 1) C 2 - C 3 ( 49.32%) 0.7023* C 2 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) -0.0001 0.5916 -0.0165 0.0011 0.4405 0.0184 0.5565 0.0167 0.3801 0.0224 0.0135 0.0096 0.0095 -0.0057 -0.0044 ( 50.68%) -0.7119* C 3 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) -0.0000 0.5924 -0.0103 0.0003 -0.4216 0.0001 -0.5890 -0.0239 -0.3511 0.0113 0.0123 0.0098 0.0104 -0.0037 -0.0024 279. (0.02545) BD*( 1) C 2 - C 7 ( 49.25%) 0.7018* C 2 s( 36.07%)p 1.77( 63.89%)d 0.00( 0.04%) 0.0001 -0.6004 0.0169 -0.0012 0.4143 0.0226 -0.1467 0.0073 0.6667 0.0256 0.0032 -0.0145 0.0079 -0.0019 -0.0099 ( 50.75%) -0.7124* C 7 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) 0.0001 -0.5905 0.0107 -0.0010 -0.4084 0.0028 0.2052 0.0253 -0.6642 -0.0111 0.0026 -0.0151 0.0057 -0.0029 -0.0098 280. (0.36551) BD*( 2) C 2 - C 7 ( 47.56%) 0.6896* C 2 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0001 0.0043 0.0072 0.0005 0.7952 0.0073 -0.2598 -0.0002 -0.5475 -0.0057 0.0087 -0.0059 -0.0031 -0.0020 0.0109 ( 52.44%) -0.7242* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 -0.0033 0.0060 0.0007 0.7893 -0.0062 -0.2512 0.0020 -0.5598 -0.0001 0.0011 0.0046 -0.0070 0.0110 -0.0140 281. (0.01713) BD*( 1) C 3 - C 4 ( 49.79%) 0.7056* C 3 s( 35.48%)p 1.82( 64.48%)d 0.00( 0.04%) 0.0001 -0.5956 0.0082 -0.0013 -0.0428 -0.0211 -0.7443 -0.0227 0.2959 -0.0198 -0.0011 -0.0013 0.0130 0.0143 0.0041 ( 50.21%) -0.7086* C 4 s( 35.26%)p 1.84( 64.70%)d 0.00( 0.04%) 0.0000 -0.5937 0.0083 -0.0006 0.0147 -0.0184 0.7392 0.0060 -0.3148 -0.0299 -0.0028 -0.0006 0.0106 0.0153 0.0063 282. (0.31583) BD*( 2) C 3 - C 4 ( 50.61%) 0.7114* C 3 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0070 0.0011 0.0001 0.7997 -0.0070 -0.2561 0.0038 -0.5426 0.0045 0.0117 -0.0086 -0.0039 -0.0004 0.0132 ( 49.39%) -0.7028* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0006 0.0007 0.0002 0.7962 -0.0099 -0.2506 0.0034 -0.5502 0.0071 -0.0132 0.0029 0.0105 -0.0102 0.0013 283. (0.01424) BD*( 1) C 3 - H 12 ( 37.79%) 0.6147* C 3 s( 29.39%)p 2.40( 70.56%)d 0.00( 0.05%) 0.0004 -0.5419 -0.0144 0.0013 -0.4242 0.0068 0.1784 -0.0106 -0.7025 0.0132 0.0040 -0.0174 0.0073 -0.0035 -0.0126 ( 62.21%) -0.7887* H 12 s(100.00%) -1.0000 -0.0023 284. (0.01579) BD*( 1) C 4 - C 5 ( 49.99%) 0.7070* C 4 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) 0.0001 -0.5927 0.0080 -0.0006 0.3997 -0.0022 -0.1982 -0.0344 0.6693 0.0123 0.0023 -0.0157 0.0050 -0.0033 -0.0104 ( 50.01%) -0.7072* C 5 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) 0.0001 -0.5927 0.0076 -0.0009 -0.4208 -0.0192 0.1578 -0.0268 -0.6670 -0.0153 0.0038 -0.0148 0.0079 -0.0019 -0.0100 285. (0.01221) BD*( 1) C 4 - H 11 ( 38.02%) 0.6166* C 4 s( 29.58%)p 2.38( 70.37%)d 0.00( 0.05%) 0.0003 -0.5437 -0.0130 0.0010 -0.4529 0.0083 -0.5914 0.0107 -0.3855 0.0073 -0.0152 -0.0105 -0.0124 0.0045 0.0040 ( 61.98%) -0.7873* H 11 s(100.00%) -1.0000 -0.0014 286. (0.01577) BD*( 1) C 5 - C 6 ( 50.00%) 0.7071* C 5 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5931 0.0077 -0.0009 0.4418 0.0183 0.5547 -0.0095 0.3787 0.0300 -0.0135 -0.0085 -0.0096 0.0054 0.0047 ( 50.00%) -0.7071* C 6 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) 0.0000 -0.5930 0.0084 -0.0005 -0.4325 -0.0001 -0.5826 -0.0335 -0.3464 0.0149 -0.0130 -0.0103 -0.0103 0.0030 0.0027 287. (0.32938) BD*( 2) C 5 - C 6 ( 50.24%) 0.7088* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0006 -0.0004 -0.0001 -0.7911 0.0107 0.2501 -0.0033 0.5577 -0.0075 0.0135 -0.0032 -0.0108 0.0099 -0.0006 ( 49.76%) -0.7054* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0004 -0.0005 -0.0002 -0.7896 0.0103 0.2538 -0.0030 0.5582 -0.0070 -0.0010 -0.0049 0.0065 -0.0109 0.0145 288. (0.01219) BD*( 1) C 5 - H 10 ( 38.08%) 0.6171* C 5 s( 29.64%)p 2.37( 70.31%)d 0.00( 0.05%) 0.0003 -0.5443 -0.0122 0.0014 -0.0242 0.0004 -0.7767 0.0138 0.3146 -0.0056 -0.0013 -0.0002 0.0138 0.0173 0.0065 ( 61.92%) -0.7869* H 10 s(100.00%) -1.0000 -0.0014 289. (0.01711) BD*( 1) C 6 - C 7 ( 50.21%) 0.7086* C 6 s( 35.27%)p 1.83( 64.69%)d 0.00( 0.04%) -0.0000 0.5938 -0.0077 0.0008 -0.0359 -0.0198 -0.7488 -0.0235 0.2892 -0.0176 0.0004 0.0015 -0.0129 -0.0144 -0.0044 ( 49.79%) -0.7056* C 7 s( 35.32%)p 1.83( 64.64%)d 0.00( 0.04%) -0.0002 0.5943 -0.0091 0.0015 0.0181 -0.0204 0.7406 0.0050 -0.3101 -0.0303 0.0029 0.0008 -0.0104 -0.0153 -0.0064 290. (0.01239) BD*( 1) C 6 - H 9 ( 38.04%) 0.6168* C 6 s( 29.52%)p 2.39( 70.43%)d 0.00( 0.05%) -0.0003 0.5432 0.0128 -0.0011 -0.4327 0.0076 0.1824 -0.0030 -0.6954 0.0126 -0.0041 0.0175 -0.0072 0.0037 0.0121 ( 61.96%) -0.7871* H 9 s(100.00%) 1.0000 0.0015 291. (0.01535) BD*( 1) C 7 - H 8 ( 37.52%) 0.6126* C 7 s( 29.77%)p 2.36( 70.18%)d 0.00( 0.05%) 0.0004 -0.5454 -0.0143 0.0021 0.4573 -0.0060 0.5871 -0.0165 0.3843 -0.0028 -0.0152 -0.0107 -0.0124 0.0042 0.0039 ( 62.48%) -0.7904* H 8 s(100.00%) -1.0000 -0.0026 292. (0.02545) BD*( 1) C 13 - C 14 ( 49.25%) 0.7018* C 13 s( 36.07%)p 1.77( 63.89%)d 0.00( 0.04%) 0.0001 -0.6004 0.0169 -0.0012 -0.3342 -0.0049 -0.2854 -0.0232 0.6667 0.0256 -0.0033 0.0141 0.0086 -0.0018 -0.0099 ( 50.75%) -0.7124* C 14 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) 0.0001 -0.5905 0.0107 -0.0010 0.3819 0.0205 0.2510 -0.0151 -0.6642 -0.0111 -0.0039 0.0125 0.0102 -0.0008 -0.0098 293. (0.36551) BD*( 2) C 13 - C 14 ( 47.56%) 0.6896* C 13 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) 0.0001 0.0043 0.0072 0.0005 -0.6226 -0.0038 -0.5588 -0.0062 -0.5475 -0.0057 -0.0061 0.0002 0.0067 -0.0066 0.0109 ( 52.44%) -0.7242* C 14 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 -0.0033 0.0060 0.0007 -0.6122 0.0049 -0.5580 0.0044 -0.5598 -0.0001 0.0090 -0.0084 -0.0005 -0.0064 -0.0140 294. (0.02148) BD*( 1) C 13 - C 18 ( 49.32%) 0.7023* C 13 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) 0.0001 -0.5916 0.0165 -0.0011 -0.2617 -0.0052 0.6597 0.0243 -0.3801 -0.0224 0.0117 -0.0034 0.0130 0.0088 0.0044 ( 50.68%) -0.7119* C 18 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) 0.0000 -0.5924 0.0103 -0.0003 0.2993 0.0207 -0.6596 -0.0118 0.3511 -0.0113 0.0094 -0.0041 0.0137 0.0088 0.0024 295. (0.01711) BD*( 1) C 14 - C 15 ( 49.79%) 0.7056* C 14 s( 35.32%)p 1.83( 64.64%)d 0.00( 0.04%) 0.0002 -0.5943 0.0091 -0.0015 -0.6323 -0.0145 0.3860 -0.0152 0.3101 0.0303 0.0147 0.0094 -0.0045 -0.0052 0.0064 ( 50.21%) -0.7086* C 15 s( 35.27%)p 1.83( 64.69%)d 0.00( 0.04%) 0.0000 -0.5938 0.0077 -0.0008 0.6305 0.0104 -0.4055 -0.0289 -0.2892 0.0176 0.0126 0.0119 -0.0052 -0.0069 0.0044 296. (0.01535) BD*( 1) C 14 - H 23 ( 37.52%) 0.6126* C 14 s( 29.77%)p 2.36( 70.18%)d 0.00( 0.05%) 0.0004 -0.5454 -0.0143 0.0021 0.2798 -0.0113 -0.6895 0.0134 0.3843 -0.0028 0.0113 -0.0054 0.0154 0.0110 0.0039 ( 62.48%) -0.7904* H 23 s(100.00%) -1.0000 -0.0026 297. (0.01577) BD*( 1) C 15 - C 16 ( 50.00%) 0.7071* C 15 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) -0.0000 0.5930 -0.0084 0.0005 0.2883 0.0290 -0.6659 -0.0169 0.3464 -0.0149 -0.0091 0.0038 -0.0141 -0.0097 -0.0027 ( 50.00%) -0.7071* C 16 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) -0.0001 0.5931 -0.0077 0.0009 -0.2595 0.0174 0.6600 0.0111 -0.3787 -0.0300 -0.0115 0.0041 -0.0121 -0.0090 -0.0047 298. (0.32938) BD*( 2) C 15 - C 16 ( 49.76%) 0.7054* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0004 0.0005 0.0002 -0.6145 0.0078 -0.5569 0.0074 -0.5582 0.0070 0.0090 -0.0081 -0.0009 -0.0063 -0.0145 ( 50.24%) -0.7088* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0006 0.0004 0.0001 -0.6121 0.0082 -0.5601 0.0077 -0.5577 0.0075 -0.0019 0.0078 -0.0082 0.0166 0.0006 299. (0.01239) BD*( 1) C 15 - H 22 ( 38.04%) 0.6168* C 15 s( 29.52%)p 2.39( 70.43%)d 0.00( 0.05%) -0.0003 0.5432 0.0128 -0.0011 0.3743 -0.0064 0.2835 -0.0051 -0.6954 0.0126 0.0053 -0.0150 -0.0115 0.0016 0.0121 ( 61.96%) -0.7871* H 22 s(100.00%) 1.0000 0.0015 300. (0.01579) BD*( 1) C 16 - C 17 ( 50.01%) 0.7072* C 16 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) -0.0001 0.5927 -0.0076 0.0009 -0.3471 0.0136 -0.2855 -0.0300 0.6670 0.0153 0.0035 -0.0142 -0.0088 0.0024 0.0100 ( 49.99%) -0.7070* C 17 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) -0.0001 0.5927 -0.0080 0.0006 0.3715 0.0286 0.2470 -0.0191 -0.6693 -0.0123 0.0040 -0.0122 -0.0111 0.0003 0.0104 301. (0.01219) BD*( 1) C 16 - H 21 ( 38.08%) 0.6171* C 16 s( 29.64%)p 2.37( 70.31%)d 0.00( 0.05%) 0.0003 -0.5443 -0.0122 0.0014 -0.6606 0.0117 0.4093 -0.0073 0.3146 -0.0056 0.0156 0.0121 -0.0067 -0.0075 0.0065 ( 61.92%) -0.7869* H 21 s(100.00%) -1.0000 -0.0014 302. (0.01713) BD*( 1) C 17 - C 18 ( 50.21%) 0.7086* C 17 s( 35.26%)p 1.84( 64.70%)d 0.00( 0.04%) -0.0000 0.5937 -0.0083 0.0006 -0.6328 -0.0145 0.3823 -0.0129 0.3148 0.0299 -0.0147 -0.0094 0.0048 0.0053 -0.0063 ( 49.79%) -0.7056* C 18 s( 35.48%)p 1.82( 64.48%)d 0.00( 0.04%) -0.0001 0.5956 -0.0082 0.0013 0.6232 0.0091 -0.4092 -0.0296 -0.2959 0.0198 -0.0130 -0.0119 0.0054 0.0063 -0.0041 303. (0.31583) BD*( 2) C 17 - C 18 ( 49.39%) 0.7028* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0006 0.0007 0.0002 -0.6151 0.0080 -0.5642 0.0069 -0.5502 0.0071 -0.0022 0.0076 -0.0078 0.0165 0.0013 ( 50.61%) -0.7114* C 18 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0070 0.0011 0.0001 -0.6216 0.0068 -0.5645 0.0042 -0.5426 0.0045 -0.0062 0.0009 0.0094 -0.0100 0.0132 304. (0.01221) BD*( 1) C 17 - H 20 ( 38.02%) 0.6166* C 17 s( 29.58%)p 2.38( 70.37%)d 0.00( 0.05%) -0.0003 0.5437 0.0130 -0.0010 0.2857 -0.0051 -0.6879 0.0125 0.3855 -0.0073 -0.0115 0.0055 -0.0153 -0.0109 -0.0040 ( 61.98%) -0.7873* H 20 s(100.00%) 1.0000 0.0014 305. (0.01424) BD*( 1) C 18 - H 19 ( 37.79%) 0.6147* C 18 s( 29.39%)p 2.40( 70.56%)d 0.00( 0.05%) 0.0004 -0.5419 -0.0144 0.0013 0.3666 -0.0125 0.2782 -0.0006 -0.7025 0.0132 -0.0051 0.0150 0.0114 -0.0017 -0.0126 ( 62.21%) -0.7887* H 19 s(100.00%) -1.0000 -0.0023 306. (0.02148) BD*( 1) C 24 - C 25 ( 49.32%) 0.7023* C 24 s( 35.03%)p 1.85( 64.93%)d 0.00( 0.04%) 0.0001 -0.5916 0.0165 -0.0011 0.7022 0.0237 -0.1032 -0.0076 -0.3801 -0.0224 0.0018 0.0130 -0.0035 -0.0146 0.0044 ( 50.68%) -0.7119* C 25 s( 35.10%)p 1.85( 64.86%)d 0.00( 0.04%) 0.0000 -0.5924 0.0103 -0.0003 -0.7209 -0.0206 0.0706 -0.0120 0.3511 -0.0113 0.0029 0.0139 -0.0033 -0.0125 0.0024 307. (0.02545) BD*( 1) C 24 - C 29 ( 49.25%) 0.7018* C 24 s( 36.07%)p 1.77( 63.89%)d 0.00( 0.04%) 0.0001 -0.6004 0.0169 -0.0012 -0.0801 -0.0177 0.4321 0.0159 0.6667 0.0256 0.0000 0.0004 -0.0165 0.0037 -0.0099 ( 50.75%) -0.7124* C 29 s( 34.88%)p 1.87( 65.08%)d 0.00( 0.04%) 0.0001 -0.5905 0.0107 -0.0010 0.0265 -0.0234 -0.4562 -0.0102 -0.6642 -0.0111 0.0012 0.0026 -0.0159 0.0037 -0.0098 308. (0.36551) BD*( 2) C 24 - C 29 ( 47.56%) 0.6896* C 24 s( 0.01%)p 1.00( 99.97%)d 0.00( 0.02%) -0.0001 -0.0043 -0.0072 -0.0005 0.1726 0.0034 -0.8185 -0.0064 0.5475 0.0057 0.0026 -0.0057 0.0035 -0.0086 -0.0109 ( 52.44%) -0.7242* C 29 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0033 -0.0060 -0.0007 0.1771 -0.0013 -0.8092 0.0064 0.5598 0.0001 0.0101 -0.0038 -0.0075 0.0046 0.0140 309. (0.01713) BD*( 1) C 25 - C 26 ( 49.79%) 0.7056* C 25 s( 35.48%)p 1.82( 64.48%)d 0.00( 0.04%) 0.0001 -0.5956 0.0082 -0.0013 0.6660 0.0302 0.3351 -0.0069 0.2959 -0.0198 -0.0119 -0.0106 -0.0077 -0.0081 0.0041 ( 50.21%) -0.7086* C 26 s( 35.26%)p 1.84( 64.70%)d 0.00( 0.04%) 0.0000 -0.5937 0.0083 -0.0006 -0.6475 0.0040 -0.3569 -0.0190 -0.3148 -0.0299 -0.0119 -0.0089 -0.0058 -0.0101 0.0063 310. (0.31583) BD*( 2) C 25 - C 26 ( 50.61%) 0.7114* C 25 s( 0.01%)p 1.00( 99.95%)d 0.00( 0.04%) 0.0000 -0.0070 0.0011 0.0001 -0.1780 0.0002 0.8206 -0.0080 -0.5426 0.0045 -0.0055 0.0077 -0.0055 0.0104 0.0132 ( 49.39%) -0.7028* C 26 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0006 0.0007 0.0002 -0.1811 0.0020 0.8148 -0.0103 -0.5502 0.0071 0.0154 -0.0105 -0.0027 -0.0063 0.0013 311. (0.01424) BD*( 1) C 25 - H 34 ( 37.79%) 0.6147* C 25 s( 29.39%)p 2.40( 70.56%)d 0.00( 0.05%) 0.0004 -0.5419 -0.0144 0.0013 0.0576 0.0058 -0.4566 0.0111 -0.7025 0.0132 0.0011 0.0023 -0.0187 0.0052 -0.0126 ( 62.21%) -0.7887* H 34 s(100.00%) -1.0000 -0.0023 312. (0.01579) BD*( 1) C 26 - C 27 ( 49.99%) 0.7070* C 26 s( 35.13%)p 1.85( 64.83%)d 0.00( 0.04%) 0.0001 -0.5927 0.0080 -0.0006 -0.0282 0.0309 0.4452 0.0153 0.6693 0.0123 0.0017 0.0035 -0.0161 0.0036 -0.0104 ( 50.01%) -0.7072* C 27 s( 35.14%)p 1.84( 64.82%)d 0.00( 0.04%) 0.0001 -0.5927 0.0076 -0.0009 0.0738 0.0328 -0.4433 -0.0032 -0.6670 -0.0153 -0.0003 0.0005 -0.0168 0.0043 -0.0100 313. (0.01221) BD*( 1) C 26 - H 33 ( 38.02%) 0.6166* C 26 s( 29.58%)p 2.38( 70.37%)d 0.00( 0.05%) -0.0003 0.5437 0.0130 -0.0010 -0.7386 0.0134 0.0966 -0.0018 0.3855 -0.0073 -0.0037 -0.0160 0.0029 0.0154 -0.0040 ( 61.98%) -0.7873* H 33 s(100.00%) 1.0000 0.0014 314. (0.01577) BD*( 1) C 27 - C 28 ( 50.00%) 0.7071* C 27 s( 35.19%)p 1.84( 64.77%)d 0.00( 0.04%) 0.0001 -0.5931 0.0077 -0.0009 -0.7013 -0.0009 0.1053 0.0206 0.3787 0.0300 0.0021 0.0125 -0.0026 -0.0144 0.0047 ( 50.00%) -0.7071* C 28 s( 35.17%)p 1.84( 64.79%)d 0.00( 0.04%) 0.0000 -0.5930 0.0084 -0.0005 0.7208 0.0291 -0.0832 0.0166 -0.3464 0.0149 0.0039 0.0141 -0.0037 -0.0127 0.0027 315. (0.32938) BD*( 2) C 27 - C 28 ( 50.24%) 0.7088* C 27 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0006 0.0004 0.0001 -0.1790 0.0025 0.8102 -0.0109 -0.5577 0.0075 0.0153 -0.0110 -0.0026 -0.0067 0.0006 ( 49.76%) -0.7054* C 28 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0004 0.0005 0.0002 -0.1750 0.0025 0.8107 -0.0105 -0.5582 0.0070 -0.0100 0.0032 0.0075 -0.0046 -0.0145 316. (0.01219) BD*( 1) C 27 - H 32 ( 38.08%) 0.6171* C 27 s( 29.64%)p 2.37( 70.31%)d 0.00( 0.05%) -0.0003 0.5443 0.0122 -0.0014 -0.6848 0.0121 -0.3674 0.0065 -0.3146 0.0056 0.0143 0.0119 0.0071 0.0098 -0.0065 ( 61.92%) -0.7869* H 32 s(100.00%) 1.0000 0.0014 317. (0.01711) BD*( 1) C 28 - C 29 ( 50.21%) 0.7086* C 28 s( 35.27%)p 1.83( 64.69%)d 0.00( 0.04%) -0.0000 0.5938 -0.0077 0.0008 0.6664 0.0302 0.3433 -0.0054 0.2892 -0.0176 0.0123 0.0104 0.0078 0.0075 -0.0044 ( 49.79%) -0.7056* C 29 s( 35.32%)p 1.83( 64.64%)d 0.00( 0.04%) -0.0002 0.5943 -0.0091 0.0015 -0.6504 0.0059 -0.3546 -0.0202 -0.3101 -0.0303 0.0118 0.0086 0.0059 0.0101 -0.0064 318. (0.01239) BD*( 1) C 28 - H 31 ( 38.04%) 0.6168* C 28 s( 29.52%)p 2.39( 70.43%)d 0.00( 0.05%) -0.0003 0.5432 0.0128 -0.0011 0.0584 -0.0012 -0.4659 0.0081 -0.6954 0.0126 -0.0012 -0.0025 0.0187 -0.0054 0.0121 ( 61.96%) -0.7871* H 31 s(100.00%) 1.0000 0.0015 319. (0.01535) BD*( 1) C 29 - H 30 ( 37.52%) 0.6126* C 29 s( 29.77%)p 2.36( 70.18%)d 0.00( 0.05%) 0.0004 -0.5454 -0.0143 0.0021 -0.7371 0.0173 0.1024 0.0031 0.3843 -0.0028 0.0039 0.0160 -0.0031 -0.0153 0.0039 ( 62.48%) -0.7904* H 30 s(100.00%) -1.0000 -0.0026 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) P 1 - C 2 115.7 90.0 114.3 91.2 1.8 66.4 267.1 3.3 2. BD ( 1) P 1 - C 13 115.7 330.0 114.3 331.2 1.8 66.4 147.1 3.3 3. BD ( 1) P 1 - C 24 115.7 210.0 114.3 211.2 1.8 66.4 27.1 3.3 4. BD ( 1) C 2 - C 3 63.3 53.4 61.3 51.3 2.8 114.6 235.5 2.8 5. BD ( 1) C 2 - C 7 146.0 155.5 146.5 162.3 3.8 34.6 330.4 3.0 6. BD ( 2) C 2 - C 7 146.0 155.5 123.3 342.0 90.6 124.3 342.4 90.5 7. BD ( 1) C 3 - C 4 112.2 87.7 109.7 85.2 3.4 65.2 270.3 3.5 8. BD ( 2) C 3 - C 4 112.2 87.7 57.1 162.3 90.0 123.4 342.6 90.4 10. BD ( 1) C 4 - C 5 146.2 156.5 146.0 149.7 3.8 33.9 343.4 3.8 12. BD ( 1) C 5 - C 6 116.8 232.5 119.8 229.8 3.8 66.2 54.9 3.7 13. BD ( 2) C 5 - C 6 116.8 232.5 56.1 162.5 89.9 124.0 342.2 90.1 15. BD ( 1) C 6 - C 7 68.0 268.1 70.7 265.9 3.4 114.5 90.2 3.2 18. BD ( 1) C 13 - C 14 146.0 35.5 146.5 42.3 3.8 34.6 210.4 3.0 19. BD ( 2) C 13 - C 14 146.0 35.5 123.3 222.0 90.6 124.3 222.4 90.5 20. BD ( 1) C 13 - C 18 63.3 293.4 61.3 291.3 2.8 114.6 115.5 2.8 21. BD ( 1) C 14 - C 15 112.0 328.1 114.5 330.2 3.2 70.7 145.9 3.4 23. BD ( 1) C 15 - C 16 63.2 292.5 66.2 294.9 3.7 119.8 109.8 3.8 24. BD ( 2) C 15 - C 16 63.2 292.5 124.0 222.2 90.1 56.1 42.5 89.9 26. BD ( 1) C 16 - C 17 33.8 216.5 33.9 223.4 3.8 146.0 29.7 3.8 28. BD ( 1) C 17 - C 18 67.8 147.7 65.2 150.3 3.5 109.7 325.2 3.4 29. BD ( 2) C 17 - C 18 67.8 147.7 123.4 222.6 90.4 57.1 42.3 90.0 32. BD ( 1) C 24 - C 25 63.3 173.4 61.3 171.3 2.8 114.6 355.5 2.8 33. BD ( 1) C 24 - C 29 146.0 275.5 146.5 282.3 3.8 34.6 90.4 3.0 34. BD ( 2) C 24 - C 29 146.0 275.5 123.3 102.0 90.6 124.3 102.4 90.5 35. BD ( 1) C 25 - C 26 112.2 207.7 109.7 205.2 3.4 65.2 30.3 3.5 36. BD ( 2) C 25 - C 26 112.2 207.7 57.1 282.3 90.0 123.4 102.6 90.4 38. BD ( 1) C 26 - C 27 146.2 276.5 146.0 269.7 3.8 33.9 103.4 3.8 40. BD ( 1) C 27 - C 28 116.8 352.5 119.8 349.8 3.8 66.2 174.9 3.7 41. BD ( 2) C 27 - C 28 116.8 352.5 56.1 282.5 89.9 124.0 102.2 90.1 43. BD ( 1) C 28 - C 29 68.0 28.1 70.7 25.9 3.4 114.5 210.2 3.2 69. LP ( 1) P 1 -- -- 0.0 0.0 -- -- -- -- 280. BD*( 2) C 2 - C 7 146.0 155.5 123.3 342.0 90.6 124.3 342.4 90.5 282. BD*( 2) C 3 - C 4 112.2 87.7 57.1 162.3 90.0 123.4 342.6 90.4 287. BD*( 2) C 5 - C 6 116.8 232.5 56.1 162.5 89.9 124.0 342.2 90.1 293. BD*( 2) C 13 - C 14 146.0 35.5 123.3 222.0 90.6 124.3 222.4 90.5 298. BD*( 2) C 15 - C 16 63.2 292.5 124.0 222.2 90.1 56.1 42.5 89.9 303. BD*( 2) C 17 - C 18 67.8 147.7 123.4 222.6 90.4 57.1 42.3 90.0 308. BD*( 2) C 24 - C 29 146.0 275.5 123.3 102.0 90.6 124.3 102.4 90.5 310. BD*( 2) C 25 - C 26 112.2 207.7 57.1 282.3 90.0 123.4 102.6 90.4 315. BD*( 2) C 27 - C 28 116.8 352.5 56.1 282.5 89.9 124.0 102.2 90.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 - C 2 / 90. RY*( 1) C 3 2.40 1.76 0.059 1. BD ( 1) P 1 - C 2 /130. RY*( 1) C 7 2.09 1.79 0.055 1. BD ( 1) P 1 - C 2 /145. RY*( 1) C 13 0.68 1.77 0.031 1. BD ( 1) P 1 - C 2 /276. BD*( 1) P 1 - C 13 1.02 0.77 0.025 1. BD ( 1) P 1 - C 2 /277. BD*( 1) P 1 - C 24 1.22 0.77 0.027 1. BD ( 1) P 1 - C 2 /278. BD*( 1) C 2 - C 3 0.76 1.11 0.026 1. BD ( 1) P 1 - C 2 /279. BD*( 1) C 2 - C 7 1.51 1.11 0.037 1. BD ( 1) P 1 - C 2 /281. BD*( 1) C 3 - C 4 3.84 1.13 0.059 1. BD ( 1) P 1 - C 2 /289. BD*( 1) C 6 - C 7 3.23 1.13 0.054 1. BD ( 1) P 1 - C 2 /294. BD*( 1) C 13 - C 18 1.70 1.11 0.039 1. BD ( 1) P 1 - C 2 /308. BD*( 2) C 24 - C 29 1.67 0.57 0.030 2. BD ( 1) P 1 - C 13 /155. RY*( 1) C 14 2.09 1.79 0.055 2. BD ( 1) P 1 - C 13 /195. RY*( 1) C 18 2.40 1.76 0.059 2. BD ( 1) P 1 - C 13 /210. RY*( 1) C 24 0.68 1.77 0.031 2. BD ( 1) P 1 - C 13 /275. BD*( 1) P 1 - C 2 1.22 0.77 0.027 2. BD ( 1) P 1 - C 13 /277. BD*( 1) P 1 - C 24 1.02 0.77 0.025 2. BD ( 1) P 1 - C 13 /280. BD*( 2) C 2 - C 7 1.67 0.57 0.030 2. BD ( 1) P 1 - C 13 /292. BD*( 1) C 13 - C 14 1.51 1.11 0.037 2. BD ( 1) P 1 - C 13 /294. BD*( 1) C 13 - C 18 0.76 1.11 0.026 2. BD ( 1) P 1 - C 13 /295. BD*( 1) C 14 - C 15 3.23 1.13 0.054 2. BD ( 1) P 1 - C 13 /302. BD*( 1) C 17 - C 18 3.84 1.13 0.059 2. BD ( 1) P 1 - C 13 /306. BD*( 1) C 24 - C 25 1.70 1.11 0.039 3. BD ( 1) P 1 - C 24 / 80. RY*( 1) C 2 0.68 1.77 0.031 3. BD ( 1) P 1 - C 24 /220. RY*( 1) C 25 2.40 1.76 0.059 3. BD ( 1) P 1 - C 24 /260. RY*( 1) C 29 2.09 1.79 0.055 3. BD ( 1) P 1 - C 24 /275. BD*( 1) P 1 - C 2 1.02 0.77 0.025 3. BD ( 1) P 1 - C 24 /276. BD*( 1) P 1 - C 13 1.22 0.77 0.027 3. BD ( 1) P 1 - C 24 /278. BD*( 1) C 2 - C 3 1.70 1.11 0.039 3. BD ( 1) P 1 - C 24 /293. BD*( 2) C 13 - C 14 1.67 0.57 0.030 3. BD ( 1) P 1 - C 24 /306. BD*( 1) C 24 - C 25 0.76 1.11 0.026 3. BD ( 1) P 1 - C 24 /307. BD*( 1) C 24 - C 29 1.51 1.11 0.037 3. BD ( 1) P 1 - C 24 /309. BD*( 1) C 25 - C 26 3.84 1.13 0.059 3. BD ( 1) P 1 - C 24 /317. BD*( 1) C 28 - C 29 3.23 1.13 0.054 4. BD ( 1) C 2 - C 3 /100. RY*( 1) C 4 0.72 1.96 0.034 4. BD ( 1) C 2 - C 3 /101. RY*( 2) C 4 1.50 1.40 0.041 4. BD ( 1) C 2 - C 3 /130. RY*( 1) C 7 0.77 1.94 0.035 4. BD ( 1) C 2 - C 3 /131. RY*( 2) C 7 0.87 1.50 0.032 4. BD ( 1) C 2 - C 3 /275. BD*( 1) P 1 - C 2 0.96 0.92 0.027 4. BD ( 1) C 2 - C 3 /279. BD*( 1) C 2 - C 7 3.43 1.26 0.059 4. BD ( 1) C 2 - C 3 /281. BD*( 1) C 3 - C 4 2.68 1.28 0.052 4. BD ( 1) C 2 - C 3 /283. BD*( 1) C 3 - H 12 1.21 1.17 0.034 4. BD ( 1) C 2 - C 3 /285. BD*( 1) C 4 - H 11 2.06 1.17 0.044 4. BD ( 1) C 2 - C 3 /291. BD*( 1) C 7 - H 8 2.38 1.18 0.047 5. BD ( 1) C 2 - C 7 / 90. RY*( 1) C 3 0.81 1.92 0.035 5. BD ( 1) C 2 - C 7 / 91. RY*( 2) C 3 0.74 1.47 0.030 5. BD ( 1) C 2 - C 7 /120. RY*( 1) C 6 0.72 1.96 0.034 5. BD ( 1) C 2 - C 7 /121. RY*( 2) C 6 1.47 1.41 0.041 5. BD ( 1) C 2 - C 7 /275. BD*( 1) P 1 - C 2 1.06 0.92 0.028 5. BD ( 1) C 2 - C 7 /278. BD*( 1) C 2 - C 3 3.53 1.26 0.060 5. BD ( 1) C 2 - C 7 /283. BD*( 1) C 3 - H 12 2.22 1.17 0.046 5. BD ( 1) C 2 - C 7 /289. BD*( 1) C 6 - C 7 2.74 1.28 0.053 5. BD ( 1) C 2 - C 7 /290. BD*( 1) C 6 - H 9 2.02 1.17 0.043 5. BD ( 1) C 2 - C 7 /291. BD*( 1) C 7 - H 8 1.37 1.18 0.036 6. BD ( 2) C 2 - C 7 / 92. RY*( 3) C 3 1.35 1.55 0.045 6. BD ( 2) C 2 - C 7 /123. RY*( 4) C 6 1.45 1.00 0.037 6. BD ( 2) C 2 - C 7 /276. BD*( 1) P 1 - C 13 2.86 0.48 0.036 6. BD ( 2) C 2 - C 7 /282. BD*( 2) C 3 - C 4 19.94 0.28 0.068 6. BD ( 2) C 2 - C 7 /287. BD*( 2) C 5 - C 6 19.28 0.28 0.066 6. BD ( 2) C 2 - C 7 /296. BD*( 1) C 14 - H 23 0.61 0.73 0.021 7. BD ( 1) C 3 - C 4 / 80. RY*( 1) C 2 0.82 1.92 0.036 7. BD ( 1) C 3 - C 4 / 81. RY*( 2) C 2 1.51 1.53 0.043 7. BD ( 1) C 3 - C 4 /110. RY*( 1) C 5 0.70 1.96 0.033 7. BD ( 1) C 3 - C 4 /111. RY*( 2) C 5 1.41 1.40 0.040 7. BD ( 1) C 3 - C 4 /275. BD*( 1) P 1 - C 2 3.02 0.92 0.047 7. BD ( 1) C 3 - C 4 /278. BD*( 1) C 2 - C 3 3.21 1.26 0.057 7. BD ( 1) C 3 - C 4 /283. BD*( 1) C 3 - H 12 1.12 1.17 0.032 7. BD ( 1) C 3 - C 4 /284. BD*( 1) C 4 - C 5 2.49 1.27 0.050 7. BD ( 1) C 3 - C 4 /285. BD*( 1) C 4 - H 11 1.15 1.16 0.033 7. BD ( 1) C 3 - C 4 /288. BD*( 1) C 5 - H 10 2.28 1.16 0.046 8. BD ( 2) C 3 - C 4 /113. RY*( 4) C 5 1.55 0.98 0.038 8. BD ( 2) C 3 - C 4 /280. BD*( 2) C 2 - C 7 18.94 0.27 0.065 8. BD ( 2) C 3 - C 4 /287. BD*( 2) C 5 - C 6 20.64 0.28 0.068 9. BD ( 1) C 3 - H 12 / 80. RY*( 1) C 2 1.13 1.75 0.040 9. BD ( 1) C 3 - H 12 /100. RY*( 1) C 4 1.14 1.78 0.040 9. BD ( 1) C 3 - H 12 /278. BD*( 1) C 2 - C 3 1.04 1.08 0.030 9. BD ( 1) C 3 - H 12 /279. BD*( 1) C 2 - C 7 3.57 1.09 0.056 9. BD ( 1) C 3 - H 12 /281. BD*( 1) C 3 - C 4 0.78 1.10 0.026 9. BD ( 1) C 3 - H 12 /284. BD*( 1) C 4 - C 5 3.54 1.10 0.056 10. BD ( 1) C 4 - C 5 / 91. RY*( 2) C 3 1.77 1.47 0.046 10. BD ( 1) C 4 - C 5 /120. RY*( 1) C 6 0.77 1.96 0.035 10. BD ( 1) C 4 - C 5 /121. RY*( 2) C 6 1.37 1.40 0.039 10. BD ( 1) C 4 - C 5 /281. BD*( 1) C 3 - C 4 2.55 1.27 0.051 10. BD ( 1) C 4 - C 5 /283. BD*( 1) C 3 - H 12 2.28 1.17 0.046 10. BD ( 1) C 4 - C 5 /285. BD*( 1) C 4 - H 11 1.12 1.16 0.032 10. BD ( 1) C 4 - C 5 /286. BD*( 1) C 5 - C 6 2.46 1.27 0.050 10. BD ( 1) C 4 - C 5 /288. BD*( 1) C 5 - H 10 1.10 1.16 0.032 10. BD ( 1) C 4 - C 5 /290. BD*( 1) C 6 - H 9 2.35 1.16 0.047 11. BD ( 1) C 4 - H 11 / 90. RY*( 1) C 3 1.04 1.74 0.038 11. BD ( 1) C 4 - H 11 /110. RY*( 1) C 5 1.10 1.79 0.040 11. BD ( 1) C 4 - H 11 /278. BD*( 1) C 2 - C 3 3.85 1.09 0.058 11. BD ( 1) C 4 - H 11 /281. BD*( 1) C 3 - C 4 0.83 1.11 0.027 11. BD ( 1) C 4 - H 11 /284. BD*( 1) C 4 - C 5 0.76 1.10 0.026 11. BD ( 1) C 4 - H 11 /286. BD*( 1) C 5 - C 6 3.49 1.10 0.055 12. BD ( 1) C 5 - C 6 /100. RY*( 1) C 4 0.76 1.95 0.034 12. BD ( 1) C 5 - C 6 /101. RY*( 2) C 4 1.38 1.40 0.039 12. BD ( 1) C 5 - C 6 /130. RY*( 1) C 7 0.55 1.94 0.029 12. BD ( 1) C 5 - C 6 /131. RY*( 2) C 7 1.68 1.50 0.045 12. BD ( 1) C 5 - C 6 /284. BD*( 1) C 4 - C 5 2.47 1.27 0.050 12. BD ( 1) C 5 - C 6 /285. BD*( 1) C 4 - H 11 2.35 1.16 0.047 12. BD ( 1) C 5 - C 6 /288. BD*( 1) C 5 - H 10 1.12 1.16 0.032 12. BD ( 1) C 5 - C 6 /289. BD*( 1) C 6 - C 7 2.53 1.27 0.051 12. BD ( 1) C 5 - C 6 /290. BD*( 1) C 6 - H 9 1.12 1.16 0.032 12. BD ( 1) C 5 - C 6 /291. BD*( 1) C 7 - H 8 2.23 1.17 0.046 13. BD ( 2) C 5 - C 6 /103. RY*( 4) C 4 1.45 0.99 0.037 13. BD ( 2) C 5 - C 6 /134. RY*( 5) C 7 1.02 1.55 0.039 13. BD ( 2) C 5 - C 6 /280. BD*( 2) C 2 - C 7 21.72 0.27 0.069 13. BD ( 2) C 5 - C 6 /282. BD*( 2) C 3 - C 4 19.65 0.28 0.067 14. BD ( 1) C 5 - H 10 /100. RY*( 1) C 4 1.12 1.79 0.040 14. BD ( 1) C 5 - H 10 /120. RY*( 1) C 6 1.13 1.79 0.040 14. BD ( 1) C 5 - H 10 /281. BD*( 1) C 3 - C 4 3.54 1.11 0.056 14. BD ( 1) C 5 - H 10 /284. BD*( 1) C 4 - C 5 0.77 1.10 0.026 14. BD ( 1) C 5 - H 10 /286. BD*( 1) C 5 - C 6 0.78 1.10 0.026 14. BD ( 1) C 5 - H 10 /289. BD*( 1) C 6 - C 7 3.57 1.11 0.056 15. BD ( 1) C 6 - C 7 / 80. RY*( 1) C 2 0.89 1.92 0.037 15. BD ( 1) C 6 - C 7 / 81. RY*( 2) C 2 1.45 1.52 0.042 15. BD ( 1) C 6 - C 7 /110. RY*( 1) C 5 0.70 1.96 0.033 15. BD ( 1) C 6 - C 7 /111. RY*( 2) C 5 1.43 1.40 0.040 15. BD ( 1) C 6 - C 7 /275. BD*( 1) P 1 - C 2 3.52 0.92 0.051 15. BD ( 1) C 6 - C 7 /279. BD*( 1) C 2 - C 7 3.25 1.26 0.057 15. BD ( 1) C 6 - C 7 /286. BD*( 1) C 5 - C 6 2.49 1.27 0.050 15. BD ( 1) C 6 - C 7 /288. BD*( 1) C 5 - H 10 2.29 1.16 0.046 15. BD ( 1) C 6 - C 7 /290. BD*( 1) C 6 - H 9 1.12 1.16 0.032 15. BD ( 1) C 6 - C 7 /291. BD*( 1) C 7 - H 8 1.15 1.17 0.033 16. BD ( 1) C 6 - H 9 /110. RY*( 1) C 5 1.10 1.79 0.040 16. BD ( 1) C 6 - H 9 /130. RY*( 1) C 7 1.07 1.77 0.039 16. BD ( 1) C 6 - H 9 /279. BD*( 1) C 2 - C 7 3.90 1.09 0.058 16. BD ( 1) C 6 - H 9 /284. BD*( 1) C 4 - C 5 3.51 1.10 0.056 16. BD ( 1) C 6 - H 9 /286. BD*( 1) C 5 - C 6 0.76 1.10 0.026 16. BD ( 1) C 6 - H 9 /289. BD*( 1) C 6 - C 7 0.82 1.10 0.027 17. BD ( 1) C 7 - H 8 / 80. RY*( 1) C 2 1.20 1.75 0.041 17. BD ( 1) C 7 - H 8 /120. RY*( 1) C 6 1.19 1.78 0.041 17. BD ( 1) C 7 - H 8 /278. BD*( 1) C 2 - C 3 3.62 1.08 0.056 17. BD ( 1) C 7 - H 8 /279. BD*( 1) C 2 - C 7 1.20 1.09 0.032 17. BD ( 1) C 7 - H 8 /286. BD*( 1) C 5 - C 6 3.55 1.10 0.056 17. BD ( 1) C 7 - H 8 /289. BD*( 1) C 6 - C 7 0.81 1.10 0.027 18. BD ( 1) C 13 - C 14 /165. RY*( 1) C 15 0.72 1.96 0.034 18. BD ( 1) C 13 - C 14 /166. RY*( 2) C 15 1.47 1.41 0.041 18. BD ( 1) C 13 - C 14 /195. RY*( 1) C 18 0.81 1.92 0.035 18. BD ( 1) C 13 - C 14 /196. RY*( 2) C 18 0.74 1.47 0.030 18. BD ( 1) C 13 - C 14 /276. BD*( 1) P 1 - C 13 1.06 0.92 0.028 18. BD ( 1) C 13 - C 14 /294. BD*( 1) C 13 - C 18 3.53 1.26 0.060 18. BD ( 1) C 13 - C 14 /295. BD*( 1) C 14 - C 15 2.74 1.28 0.053 18. BD ( 1) C 13 - C 14 /296. BD*( 1) C 14 - H 23 1.37 1.18 0.036 18. BD ( 1) C 13 - C 14 /299. BD*( 1) C 15 - H 22 2.02 1.17 0.043 18. BD ( 1) C 13 - C 14 /305. BD*( 1) C 18 - H 19 2.22 1.17 0.046 19. BD ( 2) C 13 - C 14 /168. RY*( 4) C 15 1.45 1.00 0.037 19. BD ( 2) C 13 - C 14 /197. RY*( 3) C 18 1.35 1.55 0.045 19. BD ( 2) C 13 - C 14 /277. BD*( 1) P 1 - C 24 2.86 0.48 0.036 19. BD ( 2) C 13 - C 14 /298. BD*( 2) C 15 - C 16 19.28 0.28 0.066 19. BD ( 2) C 13 - C 14 /303. BD*( 2) C 17 - C 18 19.94 0.28 0.068 19. BD ( 2) C 13 - C 14 /319. BD*( 1) C 29 - H 30 0.61 0.73 0.021 20. BD ( 1) C 13 - C 18 /155. RY*( 1) C 14 0.77 1.94 0.035 20. BD ( 1) C 13 - C 18 /156. RY*( 2) C 14 0.87 1.50 0.032 20. BD ( 1) C 13 - C 18 /185. RY*( 1) C 17 0.72 1.96 0.034 20. BD ( 1) C 13 - C 18 /186. RY*( 2) C 17 1.50 1.40 0.041 20. BD ( 1) C 13 - C 18 /276. BD*( 1) P 1 - C 13 0.96 0.92 0.027 20. BD ( 1) C 13 - C 18 /292. BD*( 1) C 13 - C 14 3.43 1.26 0.059 20. BD ( 1) C 13 - C 18 /296. BD*( 1) C 14 - H 23 2.38 1.18 0.047 20. BD ( 1) C 13 - C 18 /302. BD*( 1) C 17 - C 18 2.68 1.28 0.052 20. BD ( 1) C 13 - C 18 /304. BD*( 1) C 17 - H 20 2.06 1.17 0.044 20. BD ( 1) C 13 - C 18 /305. BD*( 1) C 18 - H 19 1.21 1.17 0.034 21. BD ( 1) C 14 - C 15 /145. RY*( 1) C 13 0.89 1.92 0.037 21. BD ( 1) C 14 - C 15 /146. RY*( 2) C 13 1.45 1.52 0.042 21. BD ( 1) C 14 - C 15 /175. RY*( 1) C 16 0.70 1.96 0.033 21. BD ( 1) C 14 - C 15 /176. RY*( 2) C 16 1.43 1.40 0.040 21. BD ( 1) C 14 - C 15 /276. BD*( 1) P 1 - C 13 3.52 0.92 0.051 21. BD ( 1) C 14 - C 15 /292. BD*( 1) C 13 - C 14 3.25 1.26 0.057 21. BD ( 1) C 14 - C 15 /296. BD*( 1) C 14 - H 23 1.15 1.17 0.033 21. BD ( 1) C 14 - C 15 /297. BD*( 1) C 15 - C 16 2.49 1.27 0.050 21. BD ( 1) C 14 - C 15 /299. BD*( 1) C 15 - H 22 1.12 1.16 0.032 21. BD ( 1) C 14 - C 15 /301. BD*( 1) C 16 - H 21 2.29 1.16 0.046 22. BD ( 1) C 14 - H 23 /145. RY*( 1) C 13 1.20 1.75 0.041 22. BD ( 1) C 14 - H 23 /165. RY*( 1) C 15 1.19 1.78 0.041 22. BD ( 1) C 14 - H 23 /292. BD*( 1) C 13 - C 14 1.20 1.09 0.032 22. BD ( 1) C 14 - H 23 /294. BD*( 1) C 13 - C 18 3.62 1.08 0.056 22. BD ( 1) C 14 - H 23 /295. BD*( 1) C 14 - C 15 0.81 1.10 0.027 22. BD ( 1) C 14 - H 23 /297. BD*( 1) C 15 - C 16 3.55 1.10 0.056 23. BD ( 1) C 15 - C 16 /155. RY*( 1) C 14 0.55 1.94 0.029 23. BD ( 1) C 15 - C 16 /156. RY*( 2) C 14 1.68 1.50 0.045 23. BD ( 1) C 15 - C 16 /185. RY*( 1) C 17 0.76 1.95 0.034 23. BD ( 1) C 15 - C 16 /186. RY*( 2) C 17 1.38 1.40 0.039 23. BD ( 1) C 15 - C 16 /295. BD*( 1) C 14 - C 15 2.53 1.27 0.051 23. BD ( 1) C 15 - C 16 /296. BD*( 1) C 14 - H 23 2.23 1.17 0.046 23. BD ( 1) C 15 - C 16 /299. BD*( 1) C 15 - H 22 1.12 1.16 0.032 23. BD ( 1) C 15 - C 16 /300. BD*( 1) C 16 - C 17 2.47 1.27 0.050 23. BD ( 1) C 15 - C 16 /301. BD*( 1) C 16 - H 21 1.12 1.16 0.032 23. BD ( 1) C 15 - C 16 /304. BD*( 1) C 17 - H 20 2.35 1.16 0.047 24. BD ( 2) C 15 - C 16 /159. RY*( 5) C 14 1.02 1.55 0.039 24. BD ( 2) C 15 - C 16 /188. RY*( 4) C 17 1.45 0.99 0.037 24. BD ( 2) C 15 - C 16 /293. BD*( 2) C 13 - C 14 21.72 0.27 0.069 24. BD ( 2) C 15 - C 16 /303. BD*( 2) C 17 - C 18 19.65 0.28 0.067 25. BD ( 1) C 15 - H 22 /155. RY*( 1) C 14 1.07 1.77 0.039 25. BD ( 1) C 15 - H 22 /175. RY*( 1) C 16 1.10 1.79 0.040 25. BD ( 1) C 15 - H 22 /292. BD*( 1) C 13 - C 14 3.90 1.09 0.058 25. BD ( 1) C 15 - H 22 /295. BD*( 1) C 14 - C 15 0.82 1.10 0.027 25. BD ( 1) C 15 - H 22 /297. BD*( 1) C 15 - C 16 0.76 1.10 0.026 25. BD ( 1) C 15 - H 22 /300. BD*( 1) C 16 - C 17 3.51 1.10 0.056 26. BD ( 1) C 16 - C 17 /165. RY*( 1) C 15 0.77 1.96 0.035 26. BD ( 1) C 16 - C 17 /166. RY*( 2) C 15 1.37 1.40 0.039 26. BD ( 1) C 16 - C 17 /196. RY*( 2) C 18 1.77 1.47 0.046 26. BD ( 1) C 16 - C 17 /297. BD*( 1) C 15 - C 16 2.46 1.27 0.050 26. BD ( 1) C 16 - C 17 /299. BD*( 1) C 15 - H 22 2.35 1.16 0.047 26. BD ( 1) C 16 - C 17 /301. BD*( 1) C 16 - H 21 1.10 1.16 0.032 26. BD ( 1) C 16 - C 17 /302. BD*( 1) C 17 - C 18 2.55 1.27 0.051 26. BD ( 1) C 16 - C 17 /304. BD*( 1) C 17 - H 20 1.12 1.16 0.032 26. BD ( 1) C 16 - C 17 /305. BD*( 1) C 18 - H 19 2.28 1.17 0.046 27. BD ( 1) C 16 - H 21 /165. RY*( 1) C 15 1.13 1.79 0.040 27. BD ( 1) C 16 - H 21 /185. RY*( 1) C 17 1.12 1.79 0.040 27. BD ( 1) C 16 - H 21 /295. BD*( 1) C 14 - C 15 3.57 1.11 0.056 27. BD ( 1) C 16 - H 21 /297. BD*( 1) C 15 - C 16 0.78 1.10 0.026 27. BD ( 1) C 16 - H 21 /300. BD*( 1) C 16 - C 17 0.77 1.10 0.026 27. BD ( 1) C 16 - H 21 /302. BD*( 1) C 17 - C 18 3.54 1.11 0.056 28. BD ( 1) C 17 - C 18 /145. RY*( 1) C 13 0.82 1.92 0.036 28. BD ( 1) C 17 - C 18 /146. RY*( 2) C 13 1.51 1.53 0.043 28. BD ( 1) C 17 - C 18 /175. RY*( 1) C 16 0.70 1.96 0.033 28. BD ( 1) C 17 - C 18 /176. RY*( 2) C 16 1.41 1.40 0.040 28. BD ( 1) C 17 - C 18 /276. BD*( 1) P 1 - C 13 3.02 0.92 0.047 28. BD ( 1) C 17 - C 18 /294. BD*( 1) C 13 - C 18 3.21 1.26 0.057 28. BD ( 1) C 17 - C 18 /300. BD*( 1) C 16 - C 17 2.49 1.27 0.050 28. BD ( 1) C 17 - C 18 /301. BD*( 1) C 16 - H 21 2.28 1.16 0.046 28. BD ( 1) C 17 - C 18 /304. BD*( 1) C 17 - H 20 1.15 1.16 0.033 28. BD ( 1) C 17 - C 18 /305. BD*( 1) C 18 - H 19 1.12 1.17 0.032 29. BD ( 2) C 17 - C 18 /178. RY*( 4) C 16 1.55 0.98 0.038 29. BD ( 2) C 17 - C 18 /293. BD*( 2) C 13 - C 14 18.94 0.27 0.065 29. BD ( 2) C 17 - C 18 /298. BD*( 2) C 15 - C 16 20.64 0.28 0.068 30. BD ( 1) C 17 - H 20 /175. RY*( 1) C 16 1.10 1.79 0.040 30. BD ( 1) C 17 - H 20 /195. RY*( 1) C 18 1.04 1.74 0.038 30. BD ( 1) C 17 - H 20 /294. BD*( 1) C 13 - C 18 3.85 1.09 0.058 30. BD ( 1) C 17 - H 20 /297. BD*( 1) C 15 - C 16 3.49 1.10 0.055 30. BD ( 1) C 17 - H 20 /300. BD*( 1) C 16 - C 17 0.76 1.10 0.026 30. BD ( 1) C 17 - H 20 /302. BD*( 1) C 17 - C 18 0.83 1.11 0.027 31. BD ( 1) C 18 - H 19 /145. RY*( 1) C 13 1.13 1.75 0.040 31. BD ( 1) C 18 - H 19 /185. RY*( 1) C 17 1.14 1.78 0.040 31. BD ( 1) C 18 - H 19 /292. BD*( 1) C 13 - C 14 3.57 1.09 0.056 31. BD ( 1) C 18 - H 19 /294. BD*( 1) C 13 - C 18 1.04 1.08 0.030 31. BD ( 1) C 18 - H 19 /300. BD*( 1) C 16 - C 17 3.54 1.10 0.056 31. BD ( 1) C 18 - H 19 /302. BD*( 1) C 17 - C 18 0.78 1.10 0.026 32. BD ( 1) C 24 - C 25 /230. RY*( 1) C 26 0.72 1.96 0.034 32. BD ( 1) C 24 - C 25 /231. RY*( 2) C 26 1.50 1.40 0.041 32. BD ( 1) C 24 - C 25 /260. RY*( 1) C 29 0.77 1.94 0.035 32. BD ( 1) C 24 - C 25 /261. RY*( 2) C 29 0.87 1.50 0.032 32. BD ( 1) C 24 - C 25 /277. BD*( 1) P 1 - C 24 0.96 0.92 0.027 32. BD ( 1) C 24 - C 25 /307. BD*( 1) C 24 - C 29 3.43 1.26 0.059 32. BD ( 1) C 24 - C 25 /309. BD*( 1) C 25 - C 26 2.68 1.28 0.052 32. BD ( 1) C 24 - C 25 /311. BD*( 1) C 25 - H 34 1.21 1.17 0.034 32. BD ( 1) C 24 - C 25 /313. BD*( 1) C 26 - H 33 2.06 1.17 0.044 32. BD ( 1) C 24 - C 25 /319. BD*( 1) C 29 - H 30 2.38 1.18 0.047 33. BD ( 1) C 24 - C 29 /220. RY*( 1) C 25 0.81 1.92 0.035 33. BD ( 1) C 24 - C 29 /221. RY*( 2) C 25 0.74 1.47 0.030 33. BD ( 1) C 24 - C 29 /250. RY*( 1) C 28 0.72 1.96 0.034 33. BD ( 1) C 24 - C 29 /251. RY*( 2) C 28 1.47 1.41 0.041 33. BD ( 1) C 24 - C 29 /277. BD*( 1) P 1 - C 24 1.06 0.92 0.028 33. BD ( 1) C 24 - C 29 /306. BD*( 1) C 24 - C 25 3.53 1.26 0.060 33. BD ( 1) C 24 - C 29 /311. BD*( 1) C 25 - H 34 2.22 1.17 0.046 33. BD ( 1) C 24 - C 29 /317. BD*( 1) C 28 - C 29 2.74 1.28 0.053 33. BD ( 1) C 24 - C 29 /318. BD*( 1) C 28 - H 31 2.02 1.17 0.043 33. BD ( 1) C 24 - C 29 /319. BD*( 1) C 29 - H 30 1.37 1.18 0.036 34. BD ( 2) C 24 - C 29 /222. RY*( 3) C 25 1.35 1.55 0.045 34. BD ( 2) C 24 - C 29 /253. RY*( 4) C 28 1.45 1.00 0.037 34. BD ( 2) C 24 - C 29 /275. BD*( 1) P 1 - C 2 2.86 0.48 0.036 34. BD ( 2) C 24 - C 29 /291. BD*( 1) C 7 - H 8 0.61 0.73 0.021 34. BD ( 2) C 24 - C 29 /310. BD*( 2) C 25 - C 26 19.94 0.28 0.068 34. BD ( 2) C 24 - C 29 /315. BD*( 2) C 27 - C 28 19.28 0.28 0.066 35. BD ( 1) C 25 - C 26 /210. RY*( 1) C 24 0.82 1.92 0.036 35. BD ( 1) C 25 - C 26 /211. RY*( 2) C 24 1.51 1.53 0.043 35. BD ( 1) C 25 - C 26 /240. RY*( 1) C 27 0.70 1.96 0.033 35. BD ( 1) C 25 - C 26 /241. RY*( 2) C 27 1.41 1.40 0.040 35. BD ( 1) C 25 - C 26 /277. BD*( 1) P 1 - C 24 3.02 0.92 0.047 35. BD ( 1) C 25 - C 26 /306. BD*( 1) C 24 - C 25 3.21 1.26 0.057 35. BD ( 1) C 25 - C 26 /311. BD*( 1) C 25 - H 34 1.12 1.17 0.032 35. BD ( 1) C 25 - C 26 /312. BD*( 1) C 26 - C 27 2.49 1.27 0.050 35. BD ( 1) C 25 - C 26 /313. BD*( 1) C 26 - H 33 1.15 1.16 0.033 35. BD ( 1) C 25 - C 26 /316. BD*( 1) C 27 - H 32 2.28 1.16 0.046 36. BD ( 2) C 25 - C 26 /243. RY*( 4) C 27 1.55 0.98 0.038 36. BD ( 2) C 25 - C 26 /308. BD*( 2) C 24 - C 29 18.94 0.27 0.065 36. BD ( 2) C 25 - C 26 /315. BD*( 2) C 27 - C 28 20.64 0.28 0.068 37. BD ( 1) C 25 - H 34 /210. RY*( 1) C 24 1.13 1.75 0.040 37. BD ( 1) C 25 - H 34 /230. RY*( 1) C 26 1.14 1.78 0.040 37. BD ( 1) C 25 - H 34 /306. BD*( 1) C 24 - C 25 1.04 1.08 0.030 37. BD ( 1) C 25 - H 34 /307. BD*( 1) C 24 - C 29 3.57 1.09 0.056 37. BD ( 1) C 25 - H 34 /309. BD*( 1) C 25 - C 26 0.78 1.10 0.026 37. BD ( 1) C 25 - H 34 /312. BD*( 1) C 26 - C 27 3.54 1.10 0.056 38. BD ( 1) C 26 - C 27 /221. RY*( 2) C 25 1.77 1.47 0.046 38. BD ( 1) C 26 - C 27 /250. RY*( 1) C 28 0.77 1.96 0.035 38. BD ( 1) C 26 - C 27 /251. RY*( 2) C 28 1.37 1.40 0.039 38. BD ( 1) C 26 - C 27 /309. BD*( 1) C 25 - C 26 2.55 1.27 0.051 38. BD ( 1) C 26 - C 27 /311. BD*( 1) C 25 - H 34 2.28 1.17 0.046 38. BD ( 1) C 26 - C 27 /313. BD*( 1) C 26 - H 33 1.12 1.16 0.032 38. BD ( 1) C 26 - C 27 /314. BD*( 1) C 27 - C 28 2.46 1.27 0.050 38. BD ( 1) C 26 - C 27 /316. BD*( 1) C 27 - H 32 1.10 1.16 0.032 38. BD ( 1) C 26 - C 27 /318. BD*( 1) C 28 - H 31 2.35 1.16 0.047 39. BD ( 1) C 26 - H 33 /220. RY*( 1) C 25 1.04 1.74 0.038 39. BD ( 1) C 26 - H 33 /240. RY*( 1) C 27 1.10 1.79 0.040 39. BD ( 1) C 26 - H 33 /306. BD*( 1) C 24 - C 25 3.85 1.09 0.058 39. BD ( 1) C 26 - H 33 /309. BD*( 1) C 25 - C 26 0.83 1.11 0.027 39. BD ( 1) C 26 - H 33 /312. BD*( 1) C 26 - C 27 0.76 1.10 0.026 39. BD ( 1) C 26 - H 33 /314. BD*( 1) C 27 - C 28 3.49 1.10 0.055 40. BD ( 1) C 27 - C 28 /230. RY*( 1) C 26 0.76 1.95 0.034 40. BD ( 1) C 27 - C 28 /231. RY*( 2) C 26 1.38 1.40 0.039 40. BD ( 1) C 27 - C 28 /260. RY*( 1) C 29 0.55 1.94 0.029 40. BD ( 1) C 27 - C 28 /261. RY*( 2) C 29 1.68 1.50 0.045 40. BD ( 1) C 27 - C 28 /312. BD*( 1) C 26 - C 27 2.47 1.27 0.050 40. BD ( 1) C 27 - C 28 /313. BD*( 1) C 26 - H 33 2.35 1.16 0.047 40. BD ( 1) C 27 - C 28 /316. BD*( 1) C 27 - H 32 1.12 1.16 0.032 40. BD ( 1) C 27 - C 28 /317. BD*( 1) C 28 - C 29 2.53 1.27 0.051 40. BD ( 1) C 27 - C 28 /318. BD*( 1) C 28 - H 31 1.12 1.16 0.032 40. BD ( 1) C 27 - C 28 /319. BD*( 1) C 29 - H 30 2.23 1.17 0.046 41. BD ( 2) C 27 - C 28 /233. RY*( 4) C 26 1.45 0.99 0.037 41. BD ( 2) C 27 - C 28 /264. RY*( 5) C 29 1.02 1.55 0.039 41. BD ( 2) C 27 - C 28 /308. BD*( 2) C 24 - C 29 21.72 0.27 0.069 41. BD ( 2) C 27 - C 28 /310. BD*( 2) C 25 - C 26 19.65 0.28 0.067 42. BD ( 1) C 27 - H 32 /230. RY*( 1) C 26 1.12 1.79 0.040 42. BD ( 1) C 27 - H 32 /250. RY*( 1) C 28 1.13 1.79 0.040 42. BD ( 1) C 27 - H 32 /309. BD*( 1) C 25 - C 26 3.54 1.11 0.056 42. BD ( 1) C 27 - H 32 /312. BD*( 1) C 26 - C 27 0.77 1.10 0.026 42. BD ( 1) C 27 - H 32 /314. BD*( 1) C 27 - C 28 0.78 1.10 0.026 42. BD ( 1) C 27 - H 32 /317. BD*( 1) C 28 - C 29 3.57 1.11 0.056 43. BD ( 1) C 28 - C 29 /210. RY*( 1) C 24 0.89 1.92 0.037 43. BD ( 1) C 28 - C 29 /211. RY*( 2) C 24 1.45 1.52 0.042 43. BD ( 1) C 28 - C 29 /240. RY*( 1) C 27 0.70 1.96 0.033 43. BD ( 1) C 28 - C 29 /241. RY*( 2) C 27 1.43 1.40 0.040 43. BD ( 1) C 28 - C 29 /277. BD*( 1) P 1 - C 24 3.52 0.92 0.051 43. BD ( 1) C 28 - C 29 /307. BD*( 1) C 24 - C 29 3.25 1.26 0.057 43. BD ( 1) C 28 - C 29 /314. BD*( 1) C 27 - C 28 2.49 1.27 0.050 43. BD ( 1) C 28 - C 29 /316. BD*( 1) C 27 - H 32 2.29 1.16 0.046 43. BD ( 1) C 28 - C 29 /318. BD*( 1) C 28 - H 31 1.12 1.16 0.032 43. BD ( 1) C 28 - C 29 /319. BD*( 1) C 29 - H 30 1.15 1.17 0.033 44. BD ( 1) C 28 - H 31 /240. RY*( 1) C 27 1.10 1.79 0.040 44. BD ( 1) C 28 - H 31 /260. RY*( 1) C 29 1.07 1.77 0.039 44. BD ( 1) C 28 - H 31 /307. BD*( 1) C 24 - C 29 3.90 1.09 0.058 44. BD ( 1) C 28 - H 31 /312. BD*( 1) C 26 - C 27 3.51 1.10 0.056 44. BD ( 1) C 28 - H 31 /314. BD*( 1) C 27 - C 28 0.76 1.10 0.026 44. BD ( 1) C 28 - H 31 /317. BD*( 1) C 28 - C 29 0.82 1.10 0.027 45. BD ( 1) C 29 - H 30 /210. RY*( 1) C 24 1.20 1.75 0.041 45. BD ( 1) C 29 - H 30 /250. RY*( 1) C 28 1.19 1.78 0.041 45. BD ( 1) C 29 - H 30 /306. BD*( 1) C 24 - C 25 3.62 1.08 0.056 45. BD ( 1) C 29 - H 30 /307. BD*( 1) C 24 - C 29 1.20 1.09 0.032 45. BD ( 1) C 29 - H 30 /314. BD*( 1) C 27 - C 28 3.55 1.10 0.056 45. BD ( 1) C 29 - H 30 /317. BD*( 1) C 28 - C 29 0.81 1.10 0.027 47. CR ( 2) P 1 / 80. RY*( 1) C 2 0.63 8.61 0.066 47. CR ( 2) P 1 /145. RY*( 1) C 13 0.63 8.61 0.066 47. CR ( 2) P 1 /210. RY*( 1) C 24 0.63 8.61 0.066 47. CR ( 2) P 1 /279. BD*( 1) C 2 - C 7 1.01 7.95 0.080 47. CR ( 2) P 1 /292. BD*( 1) C 13 - C 14 1.01 7.95 0.080 47. CR ( 2) P 1 /307. BD*( 1) C 24 - C 29 1.01 7.95 0.080 51. CR ( 1) C 2 / 91. RY*( 2) C 3 1.74 10.83 0.122 51. CR ( 1) C 2 /131. RY*( 2) C 7 1.88 10.87 0.127 51. CR ( 1) C 2 /278. BD*( 1) C 2 - C 3 0.52 10.62 0.067 51. CR ( 1) C 2 /281. BD*( 1) C 3 - C 4 0.71 10.64 0.078 51. CR ( 1) C 2 /283. BD*( 1) C 3 - H 12 0.64 10.53 0.074 51. CR ( 1) C 2 /289. BD*( 1) C 6 - C 7 0.72 10.64 0.078 51. CR ( 1) C 2 /291. BD*( 1) C 7 - H 8 0.67 10.54 0.075 52. CR ( 1) C 3 / 81. RY*( 2) C 2 1.84 10.88 0.126 52. CR ( 1) C 3 /101. RY*( 2) C 4 1.65 10.75 0.119 52. CR ( 1) C 3 /275. BD*( 1) P 1 - C 2 1.18 10.27 0.099 52. CR ( 1) C 3 /278. BD*( 1) C 2 - C 3 0.53 10.61 0.067 52. CR ( 1) C 3 /279. BD*( 1) C 2 - C 7 0.79 10.62 0.082 52. CR ( 1) C 3 /284. BD*( 1) C 4 - C 5 0.72 10.62 0.079 52. CR ( 1) C 3 /285. BD*( 1) C 4 - H 11 0.64 10.52 0.073 53. CR ( 1) C 4 / 91. RY*( 2) C 3 1.35 10.83 0.108 53. CR ( 1) C 4 /111. RY*( 2) C 5 1.61 10.75 0.117 53. CR ( 1) C 4 /278. BD*( 1) C 2 - C 3 0.85 10.61 0.085 53. CR ( 1) C 4 /283. BD*( 1) C 3 - H 12 0.66 10.52 0.075 53. CR ( 1) C 4 /286. BD*( 1) C 5 - C 6 0.70 10.63 0.077 53. CR ( 1) C 4 /288. BD*( 1) C 5 - H 10 0.67 10.52 0.075 54. CR ( 1) C 5 /101. RY*( 2) C 4 1.59 10.76 0.117 54. CR ( 1) C 5 /121. RY*( 2) C 6 1.63 10.76 0.118 54. CR ( 1) C 5 /281. BD*( 1) C 3 - C 4 0.71 10.63 0.078 54. CR ( 1) C 5 /285. BD*( 1) C 4 - H 11 0.67 10.52 0.075 54. CR ( 1) C 5 /289. BD*( 1) C 6 - C 7 0.72 10.63 0.079 54. CR ( 1) C 5 /290. BD*( 1) C 6 - H 9 0.67 10.52 0.075 55. CR ( 1) C 6 /111. RY*( 2) C 5 1.62 10.75 0.118 55. CR ( 1) C 6 /131. RY*( 2) C 7 1.24 10.86 0.104 55. CR ( 1) C 6 /279. BD*( 1) C 2 - C 7 0.85 10.62 0.086 55. CR ( 1) C 6 /284. BD*( 1) C 4 - C 5 0.70 10.63 0.077 55. CR ( 1) C 6 /288. BD*( 1) C 5 - H 10 0.67 10.52 0.075 55. CR ( 1) C 6 /291. BD*( 1) C 7 - H 8 0.66 10.53 0.074 56. CR ( 1) C 7 / 81. RY*( 2) C 2 1.98 10.88 0.131 56. CR ( 1) C 7 /121. RY*( 2) C 6 1.62 10.75 0.118 56. CR ( 1) C 7 /275. BD*( 1) P 1 - C 2 1.36 10.27 0.106 56. CR ( 1) C 7 /278. BD*( 1) C 2 - C 3 0.81 10.61 0.083 56. CR ( 1) C 7 /279. BD*( 1) C 2 - C 7 0.54 10.61 0.068 56. CR ( 1) C 7 /286. BD*( 1) C 5 - C 6 0.73 10.62 0.079 56. CR ( 1) C 7 /290. BD*( 1) C 6 - H 9 0.63 10.52 0.073 57. CR ( 1) C 13 /156. RY*( 2) C 14 1.88 10.87 0.127 57. CR ( 1) C 13 /196. RY*( 2) C 18 1.74 10.83 0.122 57. CR ( 1) C 13 /294. BD*( 1) C 13 - C 18 0.52 10.62 0.067 57. CR ( 1) C 13 /295. BD*( 1) C 14 - C 15 0.72 10.64 0.078 57. CR ( 1) C 13 /296. BD*( 1) C 14 - H 23 0.67 10.54 0.075 57. CR ( 1) C 13 /302. BD*( 1) C 17 - C 18 0.71 10.64 0.078 57. CR ( 1) C 13 /305. BD*( 1) C 18 - H 19 0.64 10.53 0.074 58. CR ( 1) C 14 /146. RY*( 2) C 13 1.98 10.88 0.131 58. CR ( 1) C 14 /166. RY*( 2) C 15 1.62 10.75 0.118 58. CR ( 1) C 14 /276. BD*( 1) P 1 - C 13 1.36 10.27 0.106 58. CR ( 1) C 14 /292. BD*( 1) C 13 - C 14 0.54 10.61 0.068 58. CR ( 1) C 14 /294. BD*( 1) C 13 - C 18 0.81 10.61 0.083 58. CR ( 1) C 14 /297. BD*( 1) C 15 - C 16 0.73 10.62 0.079 58. CR ( 1) C 14 /299. BD*( 1) C 15 - H 22 0.63 10.52 0.073 59. CR ( 1) C 15 /156. RY*( 2) C 14 1.24 10.86 0.104 59. CR ( 1) C 15 /176. RY*( 2) C 16 1.62 10.75 0.118 59. CR ( 1) C 15 /292. BD*( 1) C 13 - C 14 0.85 10.62 0.086 59. CR ( 1) C 15 /296. BD*( 1) C 14 - H 23 0.66 10.53 0.074 59. CR ( 1) C 15 /300. BD*( 1) C 16 - C 17 0.70 10.63 0.077 59. CR ( 1) C 15 /301. BD*( 1) C 16 - H 21 0.67 10.52 0.075 60. CR ( 1) C 16 /166. RY*( 2) C 15 1.63 10.76 0.118 60. CR ( 1) C 16 /186. RY*( 2) C 17 1.59 10.76 0.117 60. CR ( 1) C 16 /295. BD*( 1) C 14 - C 15 0.72 10.63 0.079 60. CR ( 1) C 16 /299. BD*( 1) C 15 - H 22 0.67 10.52 0.075 60. CR ( 1) C 16 /302. BD*( 1) C 17 - C 18 0.71 10.63 0.078 60. CR ( 1) C 16 /304. BD*( 1) C 17 - H 20 0.67 10.52 0.075 61. CR ( 1) C 17 /176. RY*( 2) C 16 1.61 10.75 0.117 61. CR ( 1) C 17 /196. RY*( 2) C 18 1.35 10.83 0.108 61. CR ( 1) C 17 /294. BD*( 1) C 13 - C 18 0.85 10.61 0.085 61. CR ( 1) C 17 /297. BD*( 1) C 15 - C 16 0.70 10.63 0.077 61. CR ( 1) C 17 /301. BD*( 1) C 16 - H 21 0.67 10.52 0.075 61. CR ( 1) C 17 /305. BD*( 1) C 18 - H 19 0.66 10.52 0.075 62. CR ( 1) C 18 /146. RY*( 2) C 13 1.84 10.88 0.126 62. CR ( 1) C 18 /186. RY*( 2) C 17 1.65 10.75 0.119 62. CR ( 1) C 18 /276. BD*( 1) P 1 - C 13 1.18 10.27 0.099 62. CR ( 1) C 18 /292. BD*( 1) C 13 - C 14 0.79 10.62 0.082 62. CR ( 1) C 18 /294. BD*( 1) C 13 - C 18 0.53 10.61 0.067 62. CR ( 1) C 18 /300. BD*( 1) C 16 - C 17 0.72 10.62 0.079 62. CR ( 1) C 18 /304. BD*( 1) C 17 - H 20 0.64 10.52 0.073 63. CR ( 1) C 24 /221. RY*( 2) C 25 1.74 10.83 0.122 63. CR ( 1) C 24 /261. RY*( 2) C 29 1.88 10.87 0.127 63. CR ( 1) C 24 /306. BD*( 1) C 24 - C 25 0.52 10.62 0.067 63. CR ( 1) C 24 /309. BD*( 1) C 25 - C 26 0.71 10.64 0.078 63. CR ( 1) C 24 /311. BD*( 1) C 25 - H 34 0.64 10.53 0.074 63. CR ( 1) C 24 /317. BD*( 1) C 28 - C 29 0.72 10.64 0.078 63. CR ( 1) C 24 /319. BD*( 1) C 29 - H 30 0.67 10.54 0.075 64. CR ( 1) C 25 /211. RY*( 2) C 24 1.84 10.88 0.126 64. CR ( 1) C 25 /231. RY*( 2) C 26 1.65 10.75 0.119 64. CR ( 1) C 25 /277. BD*( 1) P 1 - C 24 1.18 10.27 0.099 64. CR ( 1) C 25 /306. BD*( 1) C 24 - C 25 0.53 10.61 0.067 64. CR ( 1) C 25 /307. BD*( 1) C 24 - C 29 0.79 10.62 0.082 64. CR ( 1) C 25 /312. BD*( 1) C 26 - C 27 0.72 10.62 0.079 64. CR ( 1) C 25 /313. BD*( 1) C 26 - H 33 0.64 10.52 0.073 65. CR ( 1) C 26 /221. RY*( 2) C 25 1.35 10.83 0.108 65. CR ( 1) C 26 /241. RY*( 2) C 27 1.61 10.75 0.117 65. CR ( 1) C 26 /306. BD*( 1) C 24 - C 25 0.85 10.61 0.085 65. CR ( 1) C 26 /311. BD*( 1) C 25 - H 34 0.66 10.52 0.075 65. CR ( 1) C 26 /314. BD*( 1) C 27 - C 28 0.70 10.63 0.077 65. CR ( 1) C 26 /316. BD*( 1) C 27 - H 32 0.67 10.52 0.075 66. CR ( 1) C 27 /231. RY*( 2) C 26 1.59 10.76 0.117 66. CR ( 1) C 27 /251. RY*( 2) C 28 1.63 10.76 0.118 66. CR ( 1) C 27 /309. BD*( 1) C 25 - C 26 0.71 10.63 0.078 66. CR ( 1) C 27 /313. BD*( 1) C 26 - H 33 0.67 10.52 0.075 66. CR ( 1) C 27 /317. BD*( 1) C 28 - C 29 0.72 10.63 0.079 66. CR ( 1) C 27 /318. BD*( 1) C 28 - H 31 0.67 10.52 0.075 67. CR ( 1) C 28 /241. RY*( 2) C 27 1.62 10.75 0.118 67. CR ( 1) C 28 /261. RY*( 2) C 29 1.24 10.86 0.104 67. CR ( 1) C 28 /307. BD*( 1) C 24 - C 29 0.85 10.62 0.086 67. CR ( 1) C 28 /312. BD*( 1) C 26 - C 27 0.70 10.63 0.077 67. CR ( 1) C 28 /316. BD*( 1) C 27 - H 32 0.67 10.52 0.075 67. CR ( 1) C 28 /319. BD*( 1) C 29 - H 30 0.66 10.53 0.074 68. CR ( 1) C 29 /211. RY*( 2) C 24 1.98 10.88 0.131 68. CR ( 1) C 29 /251. RY*( 2) C 28 1.62 10.75 0.118 68. CR ( 1) C 29 /277. BD*( 1) P 1 - C 24 1.36 10.27 0.106 68. CR ( 1) C 29 /306. BD*( 1) C 24 - C 25 0.81 10.61 0.083 68. CR ( 1) C 29 /307. BD*( 1) C 24 - C 29 0.54 10.61 0.068 68. CR ( 1) C 29 /314. BD*( 1) C 27 - C 28 0.73 10.62 0.079 68. CR ( 1) C 29 /318. BD*( 1) C 28 - H 31 0.63 10.52 0.073 69. LP ( 1) P 1 / 80. RY*( 1) C 2 0.50 1.61 0.026 69. LP ( 1) P 1 /145. RY*( 1) C 13 0.50 1.61 0.026 69. LP ( 1) P 1 /210. RY*( 1) C 24 0.50 1.61 0.026 69. LP ( 1) P 1 /279. BD*( 1) C 2 - C 7 3.90 0.94 0.055 69. LP ( 1) P 1 /280. BD*( 2) C 2 - C 7 1.46 0.40 0.023 69. LP ( 1) P 1 /292. BD*( 1) C 13 - C 14 3.90 0.94 0.055 69. LP ( 1) P 1 /293. BD*( 2) C 13 - C 14 1.46 0.40 0.023 69. LP ( 1) P 1 /307. BD*( 1) C 24 - C 29 3.90 0.94 0.055 69. LP ( 1) P 1 /308. BD*( 2) C 24 - C 29 1.46 0.40 0.023 280. BD*( 2) C 2 - C 7 / 83. RY*( 4) C 2 0.58 1.04 0.051 280. BD*( 2) C 2 - C 7 /123. RY*( 4) C 6 0.54 0.72 0.041 280. BD*( 2) C 2 - C 7 /132. RY*( 3) C 7 1.79 1.06 0.091 280. BD*( 2) C 2 - C 7 /276. BD*( 1) P 1 - C 13 2.03 0.20 0.040 282. BD*( 2) C 3 - C 4 / 93. RY*( 4) C 3 1.45 1.27 0.096 282. BD*( 2) C 3 - C 4 /103. RY*( 4) C 4 1.80 0.71 0.080 287. BD*( 2) C 5 - C 6 /113. RY*( 4) C 5 1.74 0.70 0.076 287. BD*( 2) C 5 - C 6 /123. RY*( 4) C 6 1.74 0.72 0.078 293. BD*( 2) C 13 - C 14 /148. RY*( 4) C 13 0.58 1.04 0.051 293. BD*( 2) C 13 - C 14 /157. RY*( 3) C 14 1.79 1.06 0.091 293. BD*( 2) C 13 - C 14 /168. RY*( 4) C 15 0.54 0.72 0.041 293. BD*( 2) C 13 - C 14 /277. BD*( 1) P 1 - C 24 2.03 0.20 0.040 298. BD*( 2) C 15 - C 16 /168. RY*( 4) C 15 1.74 0.72 0.078 298. BD*( 2) C 15 - C 16 /178. RY*( 4) C 16 1.74 0.70 0.076 303. BD*( 2) C 17 - C 18 /188. RY*( 4) C 17 1.80 0.71 0.080 303. BD*( 2) C 17 - C 18 /198. RY*( 4) C 18 1.45 1.27 0.096 308. BD*( 2) C 24 - C 29 /213. RY*( 4) C 24 0.58 1.04 0.051 308. BD*( 2) C 24 - C 29 /253. RY*( 4) C 28 0.54 0.72 0.041 308. BD*( 2) C 24 - C 29 /262. RY*( 3) C 29 1.79 1.06 0.091 308. BD*( 2) C 24 - C 29 /275. BD*( 1) P 1 - C 2 2.03 0.20 0.040 310. BD*( 2) C 25 - C 26 /223. RY*( 4) C 25 1.45 1.27 0.096 310. BD*( 2) C 25 - C 26 /233. RY*( 4) C 26 1.80 0.71 0.080 315. BD*( 2) C 27 - C 28 /243. RY*( 4) C 27 1.74 0.70 0.076 315. BD*( 2) C 27 - C 28 /253. RY*( 4) C 28 1.74 0.72 0.078 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C18H15P) 1. BD ( 1) P 1 - C 2 1.95629 -0.53642 281(v),289(v),90(v),130(v) 308(v),294(v),279(g),277(g) 276(g),278(g),145(v) 2. BD ( 1) P 1 - C 13 1.95629 -0.53642 302(v),295(v),195(v),155(v) 280(v),306(v),292(g),275(g) 277(g),294(g),210(v) 3. BD ( 1) P 1 - C 24 1.95629 -0.53642 309(v),317(v),220(v),260(v) 293(v),278(v),307(g),276(g) 275(g),306(g),80(v) 4. BD ( 1) C 2 - C 3 1.97737 -0.68733 279(g),281(g),291(v),285(v) 101(v),283(g),275(g),131(v) 130(v),100(v) 5. BD ( 1) C 2 - C 7 1.97852 -0.68993 278(g),289(g),283(v),290(v) 121(v),291(g),275(g),90(v) 91(v),120(v) 6. BD ( 2) C 2 - C 7 1.66388 -0.24300 282(v),287(v),276(v),123(v) 92(v),296(r) 7. BD ( 1) C 3 - C 4 1.97905 -0.68607 278(g),275(v),284(g),288(v) 81(v),111(v),285(g),283(g) 80(v),110(v) 8. BD ( 2) C 3 - C 4 1.66298 -0.24108 287(v),280(v),113(v) 9. BD ( 1) C 3 - H 12 1.98173 -0.51241 279(v),284(v),100(v),80(v) 278(g),281(g) 10. BD ( 1) C 4 - C 5 1.98100 -0.68472 281(g),286(g),290(v),283(v) 91(v),121(v),285(g),288(g) 120(v) 11. BD ( 1) C 4 - H 11 1.98269 -0.51556 278(v),286(v),110(v),90(v) 281(g),284(g) 12. BD ( 1) C 5 - C 6 1.98121 -0.68526 289(g),284(g),285(v),291(v) 131(v),101(v),290(g),288(g) 100(v),130(v) 13. BD ( 2) C 5 - C 6 1.65906 -0.24113 280(v),282(v),103(v),134(v) 14. BD ( 1) C 5 - H 10 1.98317 -0.51714 289(v),281(v),120(v),100(v) 286(g),284(g) 15. BD ( 1) C 6 - C 7 1.97828 -0.68421 275(v),279(g),286(g),288(v) 81(v),111(v),291(g),290(g) 80(v),110(v) 16. BD ( 1) C 6 - H 9 1.98266 -0.51508 279(v),284(v),110(v),130(v) 289(g),286(g) 17. BD ( 1) C 7 - H 8 1.98219 -0.51177 278(v),286(v),279(g),80(v) 120(v),289(g) 18. BD ( 1) C 13 - C 14 1.97852 -0.68993 294(g),295(g),305(v),299(v) 166(v),296(g),276(g),195(v) 196(v),165(v) 19. BD ( 2) C 13 - C 14 1.66388 -0.24300 303(v),298(v),277(v),168(v) 197(v),319(r) 20. BD ( 1) C 13 - C 18 1.97737 -0.68733 292(g),302(g),296(v),304(v) 186(v),305(g),276(g),156(v) 155(v),185(v) 21. BD ( 1) C 14 - C 15 1.97828 -0.68421 276(v),292(g),297(g),301(v) 146(v),176(v),296(g),299(g) 145(v),175(v) 22. BD ( 1) C 14 - H 23 1.98219 -0.51177 294(v),297(v),292(g),145(v) 165(v),295(g) 23. BD ( 1) C 15 - C 16 1.98121 -0.68526 295(g),300(g),304(v),296(v) 156(v),186(v),299(g),301(g) 185(v),155(v) 24. BD ( 2) C 15 - C 16 1.65906 -0.24113 293(v),303(v),188(v),159(v) 25. BD ( 1) C 15 - H 22 1.98266 -0.51508 292(v),300(v),175(v),155(v) 295(g),297(g) 26. BD ( 1) C 16 - C 17 1.98100 -0.68472 302(g),297(g),299(v),305(v) 196(v),166(v),304(g),301(g) 165(v) 27. BD ( 1) C 16 - H 21 1.98317 -0.51714 295(v),302(v),165(v),185(v) 297(g),300(g) 28. BD ( 1) C 17 - C 18 1.97905 -0.68607 294(g),276(v),300(g),301(v) 146(v),176(v),304(g),305(g) 145(v),175(v) 29. BD ( 2) C 17 - C 18 1.66298 -0.24108 298(v),293(v),178(v) 30. BD ( 1) C 17 - H 20 1.98269 -0.51556 294(v),297(v),175(v),195(v) 302(g),300(g) 31. BD ( 1) C 18 - H 19 1.98173 -0.51241 292(v),300(v),185(v),145(v) 294(g),302(g) 32. BD ( 1) C 24 - C 25 1.97737 -0.68733 307(g),309(g),319(v),313(v) 231(v),311(g),277(g),261(v) 260(v),230(v) 33. BD ( 1) C 24 - C 29 1.97852 -0.68993 306(g),317(g),311(v),318(v) 251(v),319(g),277(g),220(v) 221(v),250(v) 34. BD ( 2) C 24 - C 29 1.66388 -0.24300 310(v),315(v),275(v),253(v) 222(v),291(r) 35. BD ( 1) C 25 - C 26 1.97905 -0.68607 306(g),277(v),312(g),316(v) 211(v),241(v),313(g),311(g) 210(v),240(v) 36. BD ( 2) C 25 - C 26 1.66298 -0.24108 315(v),308(v),243(v) 37. BD ( 1) C 25 - H 34 1.98173 -0.51241 307(v),312(v),230(v),210(v) 306(g),309(g) 38. BD ( 1) C 26 - C 27 1.98100 -0.68472 309(g),314(g),318(v),311(v) 221(v),251(v),313(g),316(g) 250(v) 39. BD ( 1) C 26 - H 33 1.98269 -0.51556 306(v),314(v),240(v),220(v) 309(g),312(g) 40. BD ( 1) C 27 - C 28 1.98121 -0.68526 317(g),312(g),313(v),319(v) 261(v),231(v),318(g),316(g) 230(v),260(v) 41. BD ( 2) C 27 - C 28 1.65906 -0.24113 308(v),310(v),233(v),264(v) 42. BD ( 1) C 27 - H 32 1.98317 -0.51714 317(v),309(v),250(v),230(v) 314(g),312(g) 43. BD ( 1) C 28 - C 29 1.97828 -0.68421 277(v),307(g),314(g),316(v) 211(v),241(v),319(g),318(g) 210(v),240(v) 44. BD ( 1) C 28 - H 31 1.98266 -0.51508 307(v),312(v),240(v),260(v) 317(g),314(g) 45. BD ( 1) C 29 - H 30 1.98219 -0.51177 306(v),314(v),307(g),210(v) 250(v),317(g) 46. CR ( 1) P 1 2.00000 -76.05549 47. CR ( 2) P 1 1.99890 -7.37083 279(v),292(v),307(v),80(v) 145(v),210(v) 48. CR ( 3) P 1 1.99982 -4.70280 49. CR ( 4) P 1 1.99982 -4.70280 50. CR ( 5) P 1 1.99988 -4.70001 51. CR ( 1) C 2 1.99893 -10.05123 131(v),91(v),289(v),281(v) 291(v),283(v),278(g) 52. CR ( 1) C 3 1.99902 -10.04012 81(v),101(v),275(v),279(v) 284(v),285(v),278(g) 53. CR ( 1) C 4 1.99909 -10.04309 111(v),91(v),278(v),286(v) 288(v),283(v) 54. CR ( 1) C 5 1.99910 -10.04467 121(v),101(v),289(v),281(v) 285(v),290(v) 55. CR ( 1) C 6 1.99909 -10.04322 111(v),131(v),279(v),284(v) 288(v),291(v) 56. CR ( 1) C 7 1.99900 -10.03790 81(v),121(v),275(v),278(v) 286(v),290(v),279(g) 57. CR ( 1) C 13 1.99893 -10.05123 156(v),196(v),295(v),302(v) 296(v),305(v),294(g) 58. CR ( 1) C 14 1.99900 -10.03790 146(v),166(v),276(v),294(v) 297(v),299(v),292(g) 59. CR ( 1) C 15 1.99909 -10.04322 176(v),156(v),292(v),300(v) 301(v),296(v) 60. CR ( 1) C 16 1.99910 -10.04467 166(v),186(v),295(v),302(v) 304(v),299(v) 61. CR ( 1) C 17 1.99909 -10.04309 176(v),196(v),294(v),297(v) 301(v),305(v) 62. CR ( 1) C 18 1.99902 -10.04012 146(v),186(v),276(v),292(v) 300(v),304(v),294(g) 63. CR ( 1) C 24 1.99893 -10.05123 261(v),221(v),317(v),309(v) 319(v),311(v),306(g) 64. CR ( 1) C 25 1.99902 -10.04012 211(v),231(v),277(v),307(v) 312(v),313(v),306(g) 65. CR ( 1) C 26 1.99909 -10.04309 241(v),221(v),306(v),314(v) 316(v),311(v) 66. CR ( 1) C 27 1.99910 -10.04467 251(v),231(v),317(v),309(v) 313(v),318(v) 67. CR ( 1) C 28 1.99909 -10.04322 241(v),261(v),307(v),312(v) 316(v),319(v) 68. CR ( 1) C 29 1.99900 -10.03790 211(v),251(v),277(v),306(v) 314(v),318(v),307(g) 69. LP ( 1) P 1 1.91711 -0.36815 279(v),292(v),307(v),280(v) 293(v),308(v),80(v),145(v) 210(v) 70. RY*( 1) P 1 0.00487 0.93047 71. RY*( 2) P 1 0.00487 0.93047 72. RY*( 3) P 1 0.00417 0.64484 73. RY*( 4) P 1 0.00111 0.90984 74. RY*( 5) P 1 0.00111 0.90984 75. RY*( 6) P 1 0.00098 0.85320 76. RY*( 7) P 1 0.00033 0.83140 77. RY*( 8) P 1 0.00033 0.83140 78. RY*( 9) P 1 0.00014 0.90128 79. RY*( 10) P 1 0.00000 3.50314 80. RY*( 1) C 2 0.00666 1.23758 81. RY*( 2) C 2 0.00386 0.83894 82. RY*( 3) C 2 0.00161 1.04370 83. RY*( 4) C 2 0.00099 1.07610 84. RY*( 5) C 2 0.00064 1.91947 85. RY*( 6) C 2 0.00026 1.99923 86. RY*( 7) C 2 0.00020 2.10521 87. RY*( 8) C 2 0.00009 2.26106 88. RY*( 9) C 2 0.00005 3.19276 89. RY*( 10) C 2 0.00001 3.32477 90. RY*( 1) C 3 0.00647 1.22708 91. RY*( 2) C 3 0.00279 0.78251 92. RY*( 3) C 3 0.00074 1.31195 93. RY*( 4) C 3 0.00048 1.31277 94. RY*( 5) C 3 0.00033 1.06554 95. RY*( 6) C 3 0.00011 2.34932 96. RY*( 7) C 3 0.00005 3.24480 97. RY*( 8) C 3 0.00001 3.01018 98. RY*( 9) C 3 0.00002 2.26150 99. RY*( 10) C 3 0.00002 2.00690 100. RY*( 1) C 4 0.00500 1.26852 101. RY*( 2) C 4 0.00284 0.71217 102. RY*( 3) C 4 0.00061 1.93169 103. RY*( 4) C 4 0.00039 0.74945 104. RY*( 5) C 4 0.00025 1.13978 105. RY*( 6) C 4 0.00011 2.36587 106. RY*( 7) C 4 0.00005 3.36593 107. RY*( 8) C 4 0.00001 2.19432 108. RY*( 9) C 4 0.00000 1.82863 109. RY*( 10) C 4 0.00001 2.89008 110. RY*( 1) C 5 0.00478 1.27407 111. RY*( 2) C 5 0.00276 0.71167 112. RY*( 3) C 5 0.00062 1.91911 113. RY*( 4) C 5 0.00047 0.73556 114. RY*( 5) C 5 0.00025 1.08917 115. RY*( 6) C 5 0.00010 2.36343 116. RY*( 7) C 5 0.00005 3.47463 117. RY*( 8) C 5 0.00001 2.11292 118. RY*( 9) C 5 0.00000 1.74033 119. RY*( 10) C 5 0.00001 2.99945 120. RY*( 1) C 6 0.00510 1.27081 121. RY*( 2) C 6 0.00280 0.71507 122. RY*( 3) C 6 0.00062 1.92297 123. RY*( 4) C 6 0.00040 0.75561 124. RY*( 5) C 6 0.00025 1.15337 125. RY*( 6) C 6 0.00011 2.36029 126. RY*( 7) C 6 0.00005 3.42018 127. RY*( 8) C 6 0.00001 2.61389 128. RY*( 9) C 6 0.00001 2.40182 129. RY*( 10) C 6 0.00001 1.85697 130. RY*( 1) C 7 0.00596 1.25426 131. RY*( 2) C 7 0.00300 0.81593 132. RY*( 3) C 7 0.00084 1.08792 133. RY*( 4) C 7 0.00067 1.34074 134. RY*( 5) C 7 0.00041 1.31032 135. RY*( 6) C 7 0.00010 2.37756 136. RY*( 7) C 7 0.00005 3.47484 137. RY*( 8) C 7 0.00003 2.10710 138. RY*( 9) C 7 0.00002 2.91502 139. RY*( 10) C 7 0.00002 2.02934 140. RY*( 1) H 8 0.00146 0.67493 141. RY*( 1) H 9 0.00090 0.56600 142. RY*( 1) H 10 0.00085 0.56420 143. RY*( 1) H 11 0.00089 0.56612 144. RY*( 1) H 12 0.00107 0.60353 145. RY*( 1) C 13 0.00666 1.23758 146. RY*( 2) C 13 0.00386 0.83894 147. RY*( 3) C 13 0.00161 1.04370 148. RY*( 4) C 13 0.00099 1.07610 149. RY*( 5) C 13 0.00064 1.91947 150. RY*( 6) C 13 0.00026 1.99923 151. RY*( 7) C 13 0.00020 2.10521 152. RY*( 8) C 13 0.00009 2.26106 153. RY*( 9) C 13 0.00005 3.19276 154. RY*( 10) C 13 0.00001 3.32477 155. RY*( 1) C 14 0.00596 1.25426 156. RY*( 2) C 14 0.00300 0.81593 157. RY*( 3) C 14 0.00084 1.08792 158. RY*( 4) C 14 0.00067 1.34074 159. RY*( 5) C 14 0.00041 1.31032 160. RY*( 6) C 14 0.00010 2.37756 161. RY*( 7) C 14 0.00005 3.47484 162. RY*( 8) C 14 0.00003 2.10710 163. RY*( 9) C 14 0.00002 2.59470 164. RY*( 10) C 14 0.00002 2.34965 165. RY*( 1) C 15 0.00510 1.27081 166. RY*( 2) C 15 0.00280 0.71507 167. RY*( 3) C 15 0.00062 1.92297 168. RY*( 4) C 15 0.00040 0.75561 169. RY*( 5) C 15 0.00025 1.15337 170. RY*( 6) C 15 0.00011 2.36029 171. RY*( 7) C 15 0.00005 3.42018 172. RY*( 8) C 15 0.00001 2.78529 173. RY*( 9) C 15 0.00001 2.22739 174. RY*( 10) C 15 0.00001 1.86000 175. RY*( 1) C 16 0.00478 1.27407 176. RY*( 2) C 16 0.00276 0.71167 177. RY*( 3) C 16 0.00062 1.91911 178. RY*( 4) C 16 0.00047 0.73556 179. RY*( 5) C 16 0.00025 1.08917 180. RY*( 6) C 16 0.00010 2.36343 181. RY*( 7) C 16 0.00005 3.47463 182. RY*( 8) C 16 0.00001 2.43454 183. RY*( 9) C 16 0.00000 1.83781 184. RY*( 10) C 16 0.00001 2.58035 185. RY*( 1) C 17 0.00500 1.26852 186. RY*( 2) C 17 0.00284 0.71217 187. RY*( 3) C 17 0.00061 1.93169 188. RY*( 4) C 17 0.00039 0.74945 189. RY*( 5) C 17 0.00025 1.13978 190. RY*( 6) C 17 0.00011 2.36587 191. RY*( 7) C 17 0.00005 3.36593 192. RY*( 8) C 17 0.00001 2.12715 193. RY*( 9) C 17 0.00000 1.95297 194. RY*( 10) C 17 0.00001 2.83291 195. RY*( 1) C 18 0.00647 1.22708 196. RY*( 2) C 18 0.00279 0.78251 197. RY*( 3) C 18 0.00074 1.31195 198. RY*( 4) C 18 0.00048 1.31277 199. RY*( 5) C 18 0.00033 1.06554 200. RY*( 6) C 18 0.00011 2.34932 201. RY*( 7) C 18 0.00005 3.24480 202. RY*( 8) C 18 0.00002 2.47683 203. RY*( 9) C 18 0.00001 2.76005 204. RY*( 10) C 18 0.00002 2.04170 205. RY*( 1) H 19 0.00107 0.60353 206. RY*( 1) H 20 0.00089 0.56612 207. RY*( 1) H 21 0.00085 0.56420 208. RY*( 1) H 22 0.00090 0.56600 209. RY*( 1) H 23 0.00146 0.67493 210. RY*( 1) C 24 0.00666 1.23758 211. RY*( 2) C 24 0.00386 0.83894 212. RY*( 3) C 24 0.00161 1.04370 213. RY*( 4) C 24 0.00099 1.07610 214. RY*( 5) C 24 0.00064 1.91947 215. RY*( 6) C 24 0.00026 1.99923 216. RY*( 7) C 24 0.00020 2.10521 217. RY*( 8) C 24 0.00009 2.26106 218. RY*( 9) C 24 0.00005 3.19276 219. RY*( 10) C 24 0.00001 3.32477 220. RY*( 1) C 25 0.00647 1.22708 221. RY*( 2) C 25 0.00279 0.78251 222. RY*( 3) C 25 0.00074 1.31195 223. RY*( 4) C 25 0.00048 1.31277 224. RY*( 5) C 25 0.00033 1.06554 225. RY*( 6) C 25 0.00011 2.34932 226. RY*( 7) C 25 0.00005 3.24480 227. RY*( 8) C 25 0.00001 2.98762 228. RY*( 9) C 25 0.00002 2.24748 229. RY*( 10) C 25 0.00002 2.04349 230. RY*( 1) C 26 0.00500 1.26852 231. RY*( 2) C 26 0.00284 0.71217 232. RY*( 3) C 26 0.00061 1.93169 233. RY*( 4) C 26 0.00039 0.74945 234. RY*( 5) C 26 0.00025 1.13978 235. RY*( 6) C 26 0.00011 2.36587 236. RY*( 7) C 26 0.00005 3.36593 237. RY*( 8) C 26 0.00001 3.01993 238. RY*( 9) C 26 0.00000 1.82189 239. RY*( 10) C 26 0.00001 2.07121 240. RY*( 1) C 27 0.00478 1.27407 241. RY*( 2) C 27 0.00276 0.71167 242. RY*( 3) C 27 0.00062 1.91911 243. RY*( 4) C 27 0.00047 0.73556 244. RY*( 5) C 27 0.00025 1.08917 245. RY*( 6) C 27 0.00010 2.36343 246. RY*( 7) C 27 0.00005 3.47463 247. RY*( 8) C 27 0.00001 3.03943 248. RY*( 9) C 27 0.00001 1.91274 249. RY*( 10) C 27 0.00001 1.90053 250. RY*( 1) C 28 0.00510 1.27081 251. RY*( 2) C 28 0.00280 0.71507 252. RY*( 3) C 28 0.00062 1.92297 253. RY*( 4) C 28 0.00040 0.75561 254. RY*( 5) C 28 0.00025 1.15337 255. RY*( 6) C 28 0.00011 2.36029 256. RY*( 7) C 28 0.00005 3.42018 257. RY*( 8) C 28 0.00001 2.52346 258. RY*( 9) C 28 0.00001 2.48894 259. RY*( 10) C 28 0.00001 1.86027 260. RY*( 1) C 29 0.00596 1.25426 261. RY*( 2) C 29 0.00300 0.81593 262. RY*( 3) C 29 0.00084 1.08792 263. RY*( 4) C 29 0.00067 1.34074 264. RY*( 5) C 29 0.00041 1.31032 265. RY*( 6) C 29 0.00010 2.37756 266. RY*( 7) C 29 0.00005 3.47484 267. RY*( 8) C 29 0.00003 1.85758 268. RY*( 9) C 29 0.00002 2.77506 269. RY*( 10) C 29 0.00002 2.41882 270. RY*( 1) H 30 0.00146 0.67493 271. RY*( 1) H 31 0.00090 0.56600 272. RY*( 1) H 32 0.00085 0.56420 273. RY*( 1) H 33 0.00089 0.56612 274. RY*( 1) H 34 0.00107 0.60353 275. BD*( 1) P 1 - C 2 0.03873 0.23405 276. BD*( 1) P 1 - C 13 0.03873 0.23405 277. BD*( 1) P 1 - C 24 0.03873 0.23405 278. BD*( 1) C 2 - C 3 0.02148 0.57147 279. BD*( 1) C 2 - C 7 0.02545 0.57590 280. BD*( 2) C 2 - C 7 0.36551 0.03276 293(r),308(r),287(v),282(v) 276(v),132(g),83(g),123(v) 281. BD*( 1) C 3 - C 4 0.01713 0.58962 282. BD*( 2) C 3 - C 4 0.31583 0.04099 310(r),303(r),287(v),280(v) 103(g),93(g) 283. BD*( 1) C 3 - H 12 0.01424 0.48096 284. BD*( 1) C 4 - C 5 0.01579 0.58405 285. BD*( 1) C 4 - H 11 0.01221 0.47778 286. BD*( 1) C 5 - C 6 0.01577 0.58511 287. BD*( 2) C 5 - C 6 0.32938 0.03991 298(r),315(r),282(v),280(v) 123(g),113(g) 288. BD*( 1) C 5 - H 10 0.01219 0.47764 289. BD*( 1) C 6 - C 7 0.01711 0.58875 290. BD*( 1) C 6 - H 9 0.01239 0.47769 291. BD*( 1) C 7 - H 8 0.01535 0.48967 292. BD*( 1) C 13 - C 14 0.02545 0.57590 293. BD*( 2) C 13 - C 14 0.36551 0.03276 280(r),308(r),298(v),303(v) 277(v),157(g),148(g),168(v) 294. BD*( 1) C 13 - C 18 0.02148 0.57147 295. BD*( 1) C 14 - C 15 0.01711 0.58875 296. BD*( 1) C 14 - H 23 0.01535 0.48967 297. BD*( 1) C 15 - C 16 0.01577 0.58511 298. BD*( 2) C 15 - C 16 0.32938 0.03991 287(r),315(r),303(v),293(v) 168(g),178(g) 299. BD*( 1) C 15 - H 22 0.01239 0.47769 300. BD*( 1) C 16 - C 17 0.01579 0.58405 301. BD*( 1) C 16 - H 21 0.01219 0.47764 302. BD*( 1) C 17 - C 18 0.01713 0.58962 303. BD*( 2) C 17 - C 18 0.31583 0.04099 310(r),282(r),298(v),293(v) 188(g),198(g) 304. BD*( 1) C 17 - H 20 0.01221 0.47778 305. BD*( 1) C 18 - H 19 0.01424 0.48096 306. BD*( 1) C 24 - C 25 0.02148 0.57147 307. BD*( 1) C 24 - C 29 0.02545 0.57590 308. BD*( 2) C 24 - C 29 0.36551 0.03276 280(r),293(r),315(v),310(v) 275(v),262(g),213(g),253(v) 309. BD*( 1) C 25 - C 26 0.01713 0.58962 310. BD*( 2) C 25 - C 26 0.31583 0.04099 282(r),303(r),315(v),308(v) 233(g),223(g) 311. BD*( 1) C 25 - H 34 0.01424 0.48096 312. BD*( 1) C 26 - C 27 0.01579 0.58405 313. BD*( 1) C 26 - H 33 0.01221 0.47778 314. BD*( 1) C 27 - C 28 0.01577 0.58511 315. BD*( 2) C 27 - C 28 0.32938 0.03991 287(r),298(r),310(v),308(v) 253(g),243(g) 316. BD*( 1) C 27 - H 32 0.01219 0.47764 317. BD*( 1) C 28 - C 29 0.01711 0.58875 318. BD*( 1) C 28 - H 31 0.01239 0.47769 319. BD*( 1) C 29 - H 30 0.01535 0.48967 ------------------------------- Total Lewis 134.08844 ( 97.1655%) Valence non-Lewis 3.68569 ( 2.6708%) Rydberg non-Lewis 0.22587 ( 0.1637%) ------------------------------- Total unit 1 138.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C18H15P1\HILL\20-May-2021\0\\# N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\PPh3 \\0,1\P\C,1,1.853212261\C,2,1.405148742,1,116.8481711\C,3,1.394767757, 2,120.8906775,1,-179.5922474,0\C,4,1.396446245,3,120.0292984,2,0.90494 342,0\C,5,1.395781095,4,119.6657529,3,-0.19099426,0\C,2,1.403178783,1, 124.6267318,3,-178.4540305,0\H,7,1.085846993,2,119.8068123,1,-0.831374 08,0\H,6,1.087160082,5,120.0548329,4,179.6927427,0\H,5,1.086877406,4,1 20.1618231,3,179.4013348,0\H,4,1.086998482,3,119.824468,2,-179.753503, 0\H,3,1.08770122,2,119.5122845,1,0.12940172,0\C,1,1.853212441,2,102.58 55185,3,-90.24429464,0\C,13,1.403178896,1,124.6267223,2,-14.8751874,0\ C,14,1.396618887,13,120.6147866,1,178.9094037,0\C,15,1.395780953,14,12 0.28381,13,0.21545414,0\C,16,1.396446072,15,119.6657861,14,-0.36438288 ,0\C,13,1.405148847,1,116.84817,2,163.5788447,0\H,18,1.087701172,13,11 9.5123008,1,0.12938814,0\H,17,1.086998313,18,119.8244609,13,-179.75351 46,0\H,16,1.086877862,17,120.1618025,18,179.4013216,0\H,15,1.087159992 ,16,120.0548267,17,179.6927422,0\H,14,1.085846777,13,119.8068328,1,-0. 83137341,0\C,1,1.853212441,2,102.5855185,3,163.5788334,0\C,24,1.405148 707,1,116.8481709,2,-90.2442934,0\C,25,1.394768066,24,120.8906771,1,-1 79.592242,0\C,26,1.396446446,25,120.0292721,24,0.90495047,0\C,27,1.395 780852,26,119.6657783,25,-0.19101135,0\C,28,1.396618805,27,120.2838108 ,26,-0.36434962,0\H,29,1.085846734,28,119.5778825,27,179.9568259,0\H,2 8,1.087159902,27,120.0548371,26,179.6927751,0\H,27,1.086877951,26,120. 1617845,25,179.4013417,0\H,26,1.086998433,25,119.8244772,24,-179.75351 86,0\H,25,1.087701329,24,119.5122998,1,0.12940928,0\\Version=ES64L-G16 RevC.01\State=1-A\HF=-1036.2982363\RMSD=5.013e-09\Dipole=-0.402719,0.2 998197,0.241637\Quadrupole=-0.8588846,0.1989469,0.6599378,1.7668369,1. 4239659,-1.0601266\PG=C03 [C3(P1),X(C18H15)]\\@ The archive entry for this job was punched. WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 3 minutes 24.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 51.5 seconds. File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Thu May 20 08:58:08 2021.