Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609255/Gau-26435.inp" -scrdir="/scratch/webmo-5066/609255/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26436. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 11-Mar-2019 ****************************************** ----------------------------------------------------------------- #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; -------- C19H15Cl -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 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 14 A16 15 D15 0 H 18 B18 13 A17 14 D16 0 H 17 B19 16 A18 15 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 14 A20 13 D19 0 H 14 B22 13 A21 18 D20 0 C 1 B23 2 A22 3 D21 0 C 24 B24 1 A23 2 D22 0 C 25 B25 24 A24 1 D23 0 C 26 B26 25 A25 24 D24 0 C 27 B27 26 A26 25 D25 0 C 24 B28 25 A27 26 D26 0 H 29 B29 24 A28 25 D27 0 H 28 B30 29 A29 24 D28 0 H 27 B31 26 A30 25 D29 0 H 26 B32 25 A31 24 D30 0 H 25 B33 26 A32 27 D31 0 Cl 1 B34 2 A33 3 D32 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.54 B13 1.4245 B14 1.4245 B15 1.4245 B16 1.4245 B17 1.4245 B18 1.09 B19 1.09 B20 1.09 B21 1.09 B22 1.09 B23 1.54 B24 1.4245 B25 1.4245 B26 1.4245 B27 1.4245 B28 1.4245 B29 1.09 B30 1.09 B31 1.09 B32 1.09 B33 1.09 B34 1.76 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 109.47122 A12 120. A13 120. A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 109.47122 A23 120. A24 120. A25 120. A26 120. A27 120. A28 120. A29 120. A30 120. A31 120. A32 120. A33 109.47122 D1 -180. D2 0. D3 0. D4 0. D5 -180. D6 -180. D7 -180. D8 -180. D9 180. D10 -60. D11 54.20357 D12 -180. D13 0. D14 0. D15 0. D16 180. D17 180. D18 180. D19 180. D20 180. D21 -180. D22 -112.10531 D23 -180. D24 0. D25 0. D26 0. D27 180. D28 180. D29 -180. D30 180. D31 -180. D32 60. 3 tetrahedral angles replaced. 3 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 6 0 0.000000 0.000000 4.389000 6 6 0 -1.233653 0.000000 3.676750 7 6 0 -1.233653 0.000000 2.252250 8 1 0 -2.177621 0.000000 1.707250 9 1 0 -2.177621 0.000000 4.221750 10 1 0 0.000000 0.000000 5.479000 11 1 0 2.177621 0.000000 4.221750 12 1 0 2.177621 0.000000 1.707250 13 6 0 0.725963 1.257405 -0.513333 14 6 0 2.048542 1.546946 -0.070445 15 6 0 2.720058 2.710046 -0.545278 16 6 0 2.068994 3.583604 -1.463000 17 6 0 0.746415 3.294062 -1.905888 18 6 0 0.074899 2.130963 -1.431055 19 1 0 -0.937113 1.909411 -1.769945 20 1 0 0.248234 3.962492 -2.608111 21 1 0 2.582825 4.473585 -1.826333 22 1 0 3.732070 2.931597 -0.206388 23 1 0 2.546723 0.878517 0.631778 24 6 0 -1.451926 0.000000 -0.513333 25 6 0 -1.968696 -1.142972 -1.188436 26 6 0 -3.311728 -1.142972 -1.663269 27 6 0 -4.137989 -0.000000 -1.463000 28 6 0 -3.621219 1.142972 -0.787897 29 6 0 -2.278187 1.142972 -0.313064 30 1 0 -1.882764 2.017552 0.203512 31 1 0 -4.253458 2.017552 -0.634655 32 1 0 -5.165651 -0.000000 -1.826333 33 1 0 -3.707150 -2.017552 -2.179845 34 1 0 -1.336457 -2.017552 -1.341679 35 17 0 0.829672 -1.437034 -0.586667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 C 4.389000 2.849000 2.467306 1.424500 0.000000 6 C 3.878194 2.467306 2.849000 2.467306 1.424500 7 C 2.567982 1.424500 2.467306 2.849000 2.467306 8 H 2.767081 2.184034 3.454536 3.939000 3.454536 9 H 4.750285 3.454536 3.939000 3.454536 2.184034 10 H 5.479000 3.939000 3.454536 2.184034 1.090000 11 H 4.750285 3.454536 2.184034 1.090000 2.184034 12 H 2.767081 2.184034 1.090000 2.184034 3.454536 13 C 1.540000 2.514809 3.080141 4.404045 5.112823 14 C 2.567982 3.030363 2.907232 4.135040 5.145504 15 C 3.878194 4.369376 4.168922 5.232520 6.252213 16 C 4.389000 5.112823 5.229062 6.321158 7.167207 17 C 3.878194 4.825156 5.327134 6.500315 7.143781 18 C 2.567982 3.657018 4.410266 5.654501 6.198359 19 H 2.767081 3.934433 4.953395 6.166406 6.515875 20 H 4.750285 5.741933 6.347874 7.494790 8.045031 21 H 5.479000 6.165724 6.202263 7.219221 8.081727 22 H 4.750285 5.056924 4.569601 5.469471 6.606073 23 H 2.767081 2.842966 2.263156 3.430422 4.623236 24 C 1.540000 2.514809 3.854969 4.976860 5.112823 25 C 2.567982 3.553381 4.837329 5.935610 6.024114 26 C 3.878194 4.747090 6.107222 7.105117 6.993132 27 C 4.389000 5.112823 6.531280 7.434485 7.167207 28 C 3.878194 4.454067 5.841118 6.693970 6.420270 29 C 2.567982 3.151248 4.496692 5.436729 5.348451 30 H 2.767081 3.066190 4.240272 5.083892 5.013345 31 H 4.750285 5.185706 6.520209 7.264098 6.884731 32 H 5.479000 6.165724 7.588540 8.440084 8.081727 33 H 4.750285 5.625898 6.937256 7.923494 7.807894 34 H 2.767081 3.763071 4.857191 5.988373 6.220716 35 Cl 1.760000 2.697431 3.207447 4.517188 5.245063 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 H 1.090000 2.184034 2.514500 0.000000 10 H 2.184034 3.454536 4.355242 2.514500 0.000000 11 H 3.454536 3.939000 5.029000 4.355242 2.514500 12 H 3.939000 3.454536 4.355242 5.029000 4.355242 13 C 4.793533 3.615192 3.865599 5.694987 6.165724 14 C 5.216064 4.308220 4.838770 6.219038 6.114402 15 C 6.387621 5.549986 6.033696 7.352290 7.143878 16 C 7.082847 6.128032 6.397378 7.949361 8.081727 17 C 6.777711 5.662299 5.696982 7.546442 8.120625 18 C 5.687089 4.451971 4.411781 6.447407 7.231561 19 H 5.779297 4.462268 4.156392 6.409767 7.554550 20 H 7.576068 6.443636 6.341014 8.260334 9.009125 21 H 8.053719 7.156348 7.427047 8.902478 8.947169 22 H 6.952081 6.268778 6.868822 7.945258 7.405826 23 H 4.933041 4.205825 4.924212 5.998260 5.545552 24 C 4.195765 2.774184 2.336156 4.790370 6.165724 25 C 5.051407 3.699323 3.120101 5.533548 7.045343 26 C 5.842995 4.577780 3.735369 6.101314 7.955246 27 C 5.903575 4.715745 3.727402 6.013271 8.081727 28 C 5.190369 4.031048 3.100987 5.337314 7.327592 29 C 4.279726 2.996376 2.323395 4.677717 6.328074 30 H 4.068814 2.947743 2.533512 4.505962 5.953662 31 H 5.637193 4.639392 3.723457 5.653696 7.716164 32 H 6.763470 5.665284 4.627584 6.745935 8.947170 33 H 6.669963 5.461884 4.638910 6.884068 8.744792 34 H 5.409779 4.122791 3.751538 5.977442 7.237285 35 Cl 4.949656 3.792338 4.046101 5.850619 6.288540 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 C 5.109735 2.935876 0.000000 14 C 4.564279 2.360064 1.424500 0.000000 15 C 5.510276 3.565455 2.467306 1.424500 0.000000 16 C 6.720893 4.785864 2.849000 2.467306 1.424500 17 C 7.102615 5.094503 2.467306 2.849000 2.467306 18 C 6.396612 4.337211 1.424500 2.467306 2.849000 19 H 7.017679 5.043640 2.184034 3.454536 3.939000 20 H 8.128400 6.168162 3.454536 3.939000 3.454536 21 H 7.533689 5.715187 3.939000 3.454536 2.184034 22 H 5.533442 3.830481 3.454536 2.184034 1.090000 23 H 3.714287 1.436895 2.184034 1.090000 2.184034 24 C 5.966123 4.254950 2.514809 3.852593 4.975019 25 C 6.911472 5.184914 3.671343 4.962234 6.102771 26 C 8.128517 6.542151 4.836022 6.205259 7.244176 27 C 8.497253 7.066641 5.112823 6.527283 7.430973 28 C 7.747870 6.415503 4.357346 5.729234 6.536541 29 C 6.459500 5.024169 3.012992 4.352315 5.243291 30 H 6.058340 4.776869 2.810187 3.968840 4.714468 31 H 8.307464 7.135391 5.038569 6.344683 7.008385 32 H 9.513304 8.149224 6.165724 7.584245 8.436223 33 H 8.926448 7.335568 5.758046 7.091066 8.144384 34 H 6.882659 5.071018 3.957913 5.077391 6.280107 35 Cl 5.196432 3.023919 2.697431 3.264394 4.557800 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 C 2.467306 1.424500 0.000000 19 H 3.454536 2.184034 1.090000 0.000000 20 H 2.184034 1.090000 2.184034 2.514500 0.000000 21 H 1.090000 2.184034 3.454536 4.355242 2.514500 22 H 2.184034 3.454536 3.939000 5.029000 4.355242 23 H 3.454536 3.939000 3.454536 4.355242 5.029000 24 C 5.112823 4.197947 2.777483 2.343065 4.793744 25 C 6.222447 5.251080 3.867014 3.274043 5.744216 26 C 7.164691 6.017862 4.716123 3.868749 6.295380 27 C 7.167207 5.907994 4.721276 3.739743 6.020928 28 C 6.228240 4.995330 3.879570 2.959100 5.122064 29 C 5.116349 4.038873 2.786224 2.123302 4.427159 30 H 4.565761 3.604391 2.552865 2.191000 4.028544 31 H 6.565979 5.314531 4.402476 3.506953 5.286071 32 H 8.081727 6.768286 5.671033 4.639996 6.754455 33 H 8.077788 6.937041 5.663459 4.823087 7.182576 34 H 6.556277 5.733231 4.382932 3.970381 6.314746 35 Cl 5.245063 4.912285 3.743431 3.964892 5.794755 21 22 23 24 25 21 H 0.000000 22 H 2.514500 0.000000 23 H 4.355242 2.514500 0.000000 24 C 6.165724 5.963413 4.251149 0.000000 25 C 7.257339 7.075681 5.271490 1.424500 0.000000 26 C 8.143590 8.266783 6.608715 2.467306 1.424500 27 C 8.081727 8.491829 7.060118 2.849000 2.467306 28 C 7.117689 7.590006 6.334739 2.467306 2.849000 29 C 6.083782 6.271663 4.923660 1.424500 2.467306 30 H 5.485787 5.703496 4.593602 2.184034 3.454536 31 H 7.361179 8.049071 7.010258 3.454536 3.939000 32 H 8.947170 9.507256 8.142163 3.939000 3.454536 33 H 9.045641 9.150443 7.443345 3.454536 2.184034 34 H 7.598060 7.174464 5.230759 2.184034 1.090000 35 Cl 6.288540 5.258656 3.129640 2.697431 2.877406 26 27 28 29 30 26 C 0.000000 27 C 1.424500 0.000000 28 C 2.467306 1.424500 0.000000 29 C 2.849000 2.467306 1.424500 0.000000 30 H 3.939000 3.454536 2.184034 1.090000 0.000000 31 H 3.454536 2.184034 1.090000 2.184034 2.514500 32 H 2.184034 1.090000 2.184034 3.454536 4.355242 33 H 1.090000 2.184034 3.454536 3.939000 5.029000 34 H 2.184034 3.454536 3.939000 3.454536 4.355242 35 Cl 4.289142 5.245063 5.148529 4.048466 4.462719 31 32 33 34 35 31 H 0.000000 32 H 2.514500 0.000000 33 H 4.355242 2.514500 0.000000 34 H 5.029000 4.355242 2.514500 0.000000 35 Cl 6.146111 6.288540 4.843344 2.366254 0.000000 Stoichiometry C19H15Cl Framework group C1[X(C19H15Cl)] Deg. of freedom 99 Full point group C1 NOp 1 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 6 0 -0.033121 -0.011353 0.643836 2 6 0 -0.741275 -1.253308 0.071415 3 6 0 -2.122625 -1.473155 0.341119 4 6 0 -2.777668 -2.621963 -0.188371 5 6 0 -2.051362 -3.550923 -0.987566 6 6 0 -0.670012 -3.331075 -1.257270 7 6 0 -0.014969 -2.182268 -0.727780 8 1 0 1.042013 -2.014045 -0.934152 9 1 0 -0.114256 -4.041898 -1.868798 10 1 0 -2.552588 -4.429968 -1.392721 11 1 0 -3.834650 -2.790186 0.018001 12 1 0 -2.678381 -0.762332 0.952647 13 6 0 -0.722197 1.261021 0.116734 14 6 0 -2.125875 1.433578 0.287352 15 6 0 -2.763271 2.610524 -0.200218 16 6 0 -1.996987 3.614914 -0.858407 17 6 0 -0.593309 3.442357 -1.029025 18 6 0 0.044087 2.265411 -0.541455 19 1 0 1.118155 2.133373 -0.672009 20 1 0 -0.006963 4.210897 -1.532658 21 1 0 -2.484710 4.515491 -1.231486 22 1 0 -3.837339 2.742562 -0.069664 23 1 0 -2.712221 0.665039 0.790985 24 6 0 1.443215 -0.014657 0.205633 25 6 0 2.472327 -0.209347 1.171151 26 6 0 3.837937 -0.212403 0.765813 27 6 0 4.174436 -0.020770 -0.605043 28 6 0 3.145324 0.173920 -1.570561 29 6 0 1.779713 0.176976 -1.165223 30 1 0 0.992257 0.325949 -1.904018 31 1 0 3.402806 0.320554 -2.619514 32 1 0 5.219375 -0.023109 -0.915200 33 1 0 4.625394 -0.361376 1.504608 34 1 0 2.214845 -0.355981 2.220103 35 17 0 -0.123526 -0.042343 2.401240 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3523479 0.3243791 0.2257984 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 14 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 15 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 16 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 17 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 18 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 21 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 22 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 23 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 24 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 25 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 26 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 27 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 28 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 29 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 30 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 31 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 32 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 33 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 34 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 35 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 334 symmetry adapted cartesian basis functions of A symmetry. There are 334 symmetry adapted basis functions of A symmetry. 334 basis functions, 644 primitive gaussians, 334 cartesian basis functions 73 alpha electrons 73 beta electrons nuclear repulsion energy 1574.4326203411 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 334 RedAO= T EigKep= 5.19D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. 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) = -1193.20037228 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0080 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53181 -10.26656 -10.20930 -10.20919 -10.20876 Alpha occ. eigenvalues -- -10.20279 -10.20132 -10.20092 -10.19972 -10.19860 Alpha occ. eigenvalues -- -10.19792 -10.19743 -10.19718 -10.19693 -10.19690 Alpha occ. eigenvalues -- -10.19666 -10.19621 -10.19551 -10.19375 -10.19259 Alpha occ. eigenvalues -- -9.44954 -7.21334 -7.20364 -7.20344 -0.89926 Alpha occ. eigenvalues -- -0.84043 -0.83668 -0.83268 -0.77092 -0.74945 Alpha occ. eigenvalues -- -0.74152 -0.73817 -0.73206 -0.73030 -0.66580 Alpha occ. eigenvalues -- -0.61817 -0.60720 -0.59775 -0.59403 -0.59291 Alpha occ. eigenvalues -- -0.55798 -0.51507 -0.51335 -0.51147 -0.47554 Alpha occ. eigenvalues -- -0.46559 -0.46179 -0.44709 -0.44599 -0.43951 Alpha occ. eigenvalues -- -0.42888 -0.42544 -0.42356 -0.41560 -0.40627 Alpha occ. eigenvalues -- -0.40290 -0.36663 -0.36286 -0.36042 -0.35546 Alpha occ. eigenvalues -- -0.34956 -0.34547 -0.34327 -0.33408 -0.33029 Alpha occ. eigenvalues -- -0.29764 -0.29244 -0.25275 -0.25118 -0.24761 Alpha occ. eigenvalues -- -0.24504 -0.23980 -0.23093 Alpha virt. eigenvalues -- -0.03141 -0.02123 -0.01228 -0.00901 0.00403 Alpha virt. eigenvalues -- 0.00907 0.05675 0.08232 0.09538 0.10827 Alpha virt. eigenvalues -- 0.12831 0.13418 0.13811 0.14167 0.15111 Alpha virt. eigenvalues -- 0.15400 0.15537 0.15728 0.16797 0.17052 Alpha virt. eigenvalues -- 0.17625 0.18308 0.18825 0.20342 0.20409 Alpha virt. eigenvalues -- 0.22707 0.24670 0.26455 0.27493 0.28194 Alpha virt. eigenvalues -- 0.28624 0.29132 0.30309 0.30446 0.30747 Alpha virt. eigenvalues -- 0.31580 0.34361 0.34738 0.36097 0.37302 Alpha virt. eigenvalues -- 0.40208 0.44098 0.44501 0.45196 0.46821 Alpha virt. eigenvalues -- 0.49707 0.50335 0.51224 0.51608 0.51941 Alpha virt. eigenvalues -- 0.52957 0.53489 0.54060 0.54224 0.54482 Alpha virt. eigenvalues -- 0.54716 0.56162 0.56717 0.56997 0.57175 Alpha virt. eigenvalues -- 0.58442 0.58994 0.59509 0.59680 0.59857 Alpha virt. eigenvalues -- 0.60060 0.60329 0.60493 0.60923 0.60989 Alpha virt. eigenvalues -- 0.61373 0.61972 0.62256 0.62649 0.62808 Alpha virt. eigenvalues -- 0.63744 0.65308 0.65991 0.66702 0.68267 Alpha virt. eigenvalues -- 0.69149 0.70873 0.72234 0.75844 0.76245 Alpha virt. eigenvalues -- 0.78834 0.80668 0.81942 0.82770 0.83220 Alpha virt. eigenvalues -- 0.83457 0.83714 0.83987 0.84120 0.84899 Alpha virt. eigenvalues -- 0.85220 0.86682 0.87162 0.87935 0.88634 Alpha virt. eigenvalues -- 0.89188 0.89928 0.91440 0.92211 0.92771 Alpha virt. eigenvalues -- 0.93079 0.93600 0.94370 0.96284 0.97215 Alpha virt. eigenvalues -- 0.97797 1.00546 1.00767 1.01753 1.02878 Alpha virt. eigenvalues -- 1.03162 1.03937 1.05147 1.07573 1.09447 Alpha virt. eigenvalues -- 1.10185 1.11031 1.12182 1.12840 1.13449 Alpha virt. eigenvalues -- 1.15305 1.15977 1.17385 1.19170 1.19926 Alpha virt. eigenvalues -- 1.23120 1.24631 1.27266 1.28200 1.28900 Alpha virt. eigenvalues -- 1.31485 1.33807 1.34571 1.36729 1.40805 Alpha virt. eigenvalues -- 1.41163 1.44072 1.44511 1.45279 1.45741 Alpha virt. eigenvalues -- 1.46511 1.47009 1.48044 1.48804 1.49348 Alpha virt. eigenvalues -- 1.49761 1.50523 1.51176 1.52749 1.54048 Alpha virt. eigenvalues -- 1.56997 1.57562 1.64501 1.66583 1.75219 Alpha virt. eigenvalues -- 1.76356 1.76802 1.78311 1.79308 1.79422 Alpha virt. eigenvalues -- 1.81362 1.81937 1.82995 1.85313 1.88101 Alpha virt. eigenvalues -- 1.88519 1.89194 1.90195 1.90262 1.90540 Alpha virt. eigenvalues -- 1.93140 1.94594 1.96434 1.97746 1.97919 Alpha virt. eigenvalues -- 2.00082 2.02000 2.02709 2.03694 2.06363 Alpha virt. eigenvalues -- 2.08548 2.09585 2.11175 2.11366 2.12401 Alpha virt. eigenvalues -- 2.13137 2.13433 2.14293 2.14470 2.15282 Alpha virt. eigenvalues -- 2.15371 2.21390 2.22611 2.23327 2.26991 Alpha virt. eigenvalues -- 2.27679 2.28291 2.28663 2.28834 2.29254 Alpha virt. eigenvalues -- 2.31285 2.37486 2.37633 2.40520 2.43450 Alpha virt. eigenvalues -- 2.48289 2.55511 2.56262 2.57697 2.57794 Alpha virt. eigenvalues -- 2.59707 2.59882 2.60119 2.61210 2.63580 Alpha virt. eigenvalues -- 2.65634 2.67435 2.68131 2.69617 2.70313 Alpha virt. eigenvalues -- 2.70901 2.71959 2.73430 2.74346 2.74765 Alpha virt. eigenvalues -- 2.78631 2.79443 2.81668 2.94492 2.95545 Alpha virt. eigenvalues -- 3.02376 3.04066 3.09056 3.31449 3.33434 Alpha virt. eigenvalues -- 3.34756 4.05724 4.06512 4.07079 4.10583 Alpha virt. eigenvalues -- 4.11811 4.12089 4.15619 4.16932 4.22979 Alpha virt. eigenvalues -- 4.30568 4.33027 4.35467 4.35982 4.38465 Alpha virt. eigenvalues -- 4.39420 4.43668 4.59759 4.67112 4.69090 Alpha virt. eigenvalues -- 4.74586 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.53181 -10.26656 -10.20930 -10.20919 -10.20876 1 1 C 1S -0.00002 0.99365 -0.00178 -0.00194 -0.00183 2 2S 0.00002 0.05200 0.00046 -0.00036 0.00045 3 2PX 0.00001 0.00005 -0.00002 -0.00006 0.00003 4 2PY -0.00000 -0.00001 0.00008 -0.00001 -0.00007 5 2PZ 0.00006 0.00055 0.00006 -0.00005 0.00004 6 3S 0.00037 -0.03939 -0.00244 0.00534 -0.00225 7 3PX 0.00005 -0.00287 0.00096 0.00252 0.00048 8 3PY 0.00001 -0.00013 -0.00245 0.00022 0.00212 9 3PZ -0.00008 0.00463 0.00014 -0.00066 0.00029 10 4XX -0.00003 -0.00832 -0.00007 -0.00040 -0.00007 11 4YY -0.00002 -0.00834 -0.00031 -0.00008 -0.00032 12 4ZZ -0.00009 -0.00804 -0.00002 -0.00012 -0.00001 13 4XY -0.00000 0.00000 -0.00009 -0.00001 0.00011 14 4XZ 0.00000 0.00005 -0.00014 0.00008 -0.00012 15 4YZ 0.00000 -0.00001 -0.00010 -0.00001 0.00010 16 2 C 1S -0.00000 0.00174 0.99257 0.01188 0.00954 17 2S 0.00002 -0.00024 0.04959 0.00064 -0.00004 18 2PX 0.00000 -0.00014 0.00006 -0.00019 -0.00004 19 2PY -0.00002 -0.00008 0.00024 -0.00006 -0.00023 20 2PZ -0.00002 -0.00006 0.00006 0.00000 0.00005 21 3S -0.00005 0.00736 -0.01927 -0.00326 0.00345 22 3PX -0.00023 0.00607 0.00104 0.00019 0.00114 23 3PY 0.00000 0.00521 0.00203 0.00101 0.00269 24 3PZ 0.00008 0.00106 0.00096 0.00057 0.00048 25 4XX -0.00001 -0.00008 -0.00891 -0.00019 -0.00022 26 4YY -0.00002 -0.00009 -0.00900 -0.00013 -0.00009 27 4ZZ -0.00002 -0.00013 -0.00905 -0.00015 -0.00030 28 4XY 0.00001 -0.00002 -0.00001 0.00004 0.00002 29 4XZ -0.00001 -0.00011 -0.00014 0.00003 0.00002 30 4YZ -0.00002 -0.00003 0.00010 0.00001 0.00006 31 3 C 1S 0.00000 -0.00002 0.01792 0.00015 0.00013 32 2S 0.00003 -0.00014 0.00036 -0.00017 -0.00002 33 2PX 0.00000 0.00001 -0.00033 0.00001 0.00002 34 2PY -0.00000 -0.00004 -0.00003 0.00003 -0.00000 35 2PZ 0.00000 -0.00003 0.00009 0.00002 0.00002 36 3S -0.00020 0.00230 0.00678 0.00135 0.00059 37 3PX -0.00016 0.00151 0.00313 0.00089 -0.00029 38 3PY -0.00002 -0.00046 -0.00064 -0.00036 -0.00094 39 3PZ -0.00001 -0.00065 -0.00140 -0.00048 -0.00027 40 4XX -0.00000 0.00005 -0.00064 0.00004 0.00001 41 4YY 0.00001 -0.00001 -0.00037 -0.00004 -0.00002 42 4ZZ 0.00000 -0.00002 -0.00037 -0.00005 -0.00003 43 4XY -0.00000 -0.00007 -0.00007 0.00001 -0.00006 44 4XZ -0.00000 -0.00008 0.00004 -0.00003 0.00000 45 4YZ -0.00001 0.00006 0.00001 0.00002 0.00003 46 4 C 1S -0.00000 -0.00003 0.00037 -0.00002 -0.00000 47 2S -0.00000 -0.00012 0.00007 -0.00003 0.00000 48 2PX -0.00000 -0.00008 -0.00002 0.00000 -0.00003 49 2PY 0.00000 -0.00005 -0.00003 -0.00005 -0.00001 50 2PZ -0.00000 -0.00001 -0.00002 -0.00003 -0.00001 51 3S 0.00000 -0.00027 -0.00253 0.00033 -0.00084 52 3PX 0.00005 0.00018 -0.00172 -0.00011 -0.00008 53 3PY -0.00003 0.00047 0.00004 -0.00017 -0.00022 54 3PZ -0.00002 0.00024 0.00057 -0.00010 -0.00017 55 4XX -0.00000 -0.00001 0.00004 -0.00001 0.00000 56 4YY -0.00000 -0.00003 0.00004 -0.00000 -0.00000 57 4ZZ -0.00000 -0.00007 0.00002 -0.00000 -0.00001 58 4XY 0.00000 0.00003 0.00003 -0.00002 0.00000 59 4XZ 0.00000 -0.00000 0.00001 -0.00002 -0.00000 60 4YZ 0.00000 0.00003 0.00001 0.00002 -0.00000 61 5 C 1S 0.00000 -0.00002 -0.00031 0.00001 -0.00002 62 2S 0.00000 -0.00005 -0.00023 0.00004 -0.00003 63 2PX 0.00000 -0.00002 -0.00001 -0.00005 -0.00001 64 2PY -0.00000 -0.00005 -0.00003 0.00003 -0.00002 65 2PZ -0.00000 -0.00003 -0.00001 0.00003 -0.00002 66 3S -0.00002 -0.00003 0.00314 -0.00003 0.00000 67 3PX 0.00001 -0.00037 0.00083 0.00024 0.00005 68 3PY -0.00001 0.00036 0.00146 -0.00070 0.00019 69 3PZ -0.00002 0.00034 0.00065 -0.00048 0.00019 70 4XX 0.00000 -0.00001 0.00000 -0.00000 -0.00000 71 4YY -0.00000 -0.00002 -0.00003 -0.00000 -0.00001 72 4ZZ -0.00000 -0.00003 -0.00006 0.00000 -0.00001 73 4XY 0.00000 -0.00001 0.00000 -0.00001 -0.00001 74 4XZ -0.00000 -0.00002 -0.00003 0.00000 -0.00000 75 4YZ -0.00000 0.00002 0.00004 -0.00000 0.00001 76 6 C 1S 0.00000 -0.00001 0.00027 -0.00013 -0.00001 77 2S 0.00001 -0.00003 0.00010 -0.00030 0.00001 78 2PX -0.00000 0.00001 -0.00003 0.00004 0.00001 79 2PY -0.00000 -0.00008 -0.00003 0.00003 -0.00004 80 2PZ -0.00000 -0.00006 -0.00002 0.00002 -0.00002 81 3S -0.00003 -0.00168 -0.00290 0.00339 -0.00100 82 3PX 0.00003 -0.00100 0.00129 0.00121 -0.00040 83 3PY -0.00002 -0.00069 -0.00116 0.00191 -0.00030 84 3PZ -0.00001 -0.00013 -0.00108 0.00075 -0.00025 85 4XX -0.00000 -0.00001 0.00002 -0.00001 -0.00001 86 4YY -0.00000 -0.00004 0.00005 0.00005 -0.00001 87 4ZZ 0.00000 -0.00003 0.00003 -0.00008 -0.00002 88 4XY -0.00000 -0.00001 0.00001 0.00009 -0.00001 89 4XZ -0.00000 -0.00002 0.00001 0.00002 -0.00002 90 4YZ -0.00000 0.00001 0.00002 0.00008 -0.00001 91 7 C 1S 0.00000 -0.00001 0.01420 0.00006 0.00021 92 2S -0.00001 -0.00006 0.00016 -0.00002 0.00004 93 2PX 0.00000 0.00007 0.00024 -0.00011 0.00002 94 2PY 0.00001 0.00001 -0.00021 -0.00024 0.00009 95 2PZ 0.00001 -0.00001 -0.00019 -0.00016 -0.00002 96 3S 0.00015 -0.00006 0.00709 -0.00134 0.00039 97 3PX -0.00005 -0.00167 -0.00322 0.00044 -0.00079 98 3PY 0.00005 -0.00269 0.00114 0.00338 -0.00133 99 3PZ 0.00003 -0.00114 0.00163 0.00217 -0.00011 100 4XX 0.00001 0.00011 -0.00040 0.00001 0.00004 101 4YY 0.00001 -0.00008 -0.00047 -0.00012 -0.00001 102 4ZZ 0.00001 -0.00006 -0.00043 -0.00005 0.00006 103 4XY -0.00000 0.00006 0.00010 -0.00013 0.00004 104 4XZ -0.00000 -0.00003 0.00008 -0.00011 -0.00001 105 4YZ 0.00001 -0.00004 -0.00014 0.00002 -0.00000 106 8 H 1S -0.00000 0.00018 -0.00003 -0.00021 0.00011 107 2S 0.00001 0.00042 0.00074 0.00099 0.00030 108 9 H 1S -0.00000 0.00006 -0.00008 -0.00006 0.00003 109 2S -0.00001 0.00019 -0.00044 0.00017 0.00005 110 10 H 1S 0.00000 0.00002 0.00004 -0.00007 0.00003 111 2S -0.00000 0.00013 0.00045 -0.00020 0.00009 112 11 H 1S 0.00000 0.00001 -0.00008 -0.00003 0.00002 113 2S 0.00002 0.00021 -0.00036 -0.00004 0.00007 114 12 H 1S 0.00001 -0.00002 -0.00004 -0.00000 0.00007 115 2S -0.00005 0.00033 0.00053 0.00036 -0.00015 116 13 C 1S -0.00000 0.00173 -0.00972 -0.00215 0.99266 117 2S 0.00002 -0.00024 -0.00098 -0.00004 0.04959 118 2PX -0.00000 -0.00014 -0.00001 -0.00015 0.00007 119 2PY 0.00002 0.00009 0.00027 0.00005 -0.00023 120 2PZ -0.00002 -0.00008 0.00004 -0.00000 0.00004 121 3S -0.00005 0.00733 0.00340 -0.00297 -0.01926 122 3PX -0.00020 0.00617 0.00080 -0.00022 0.00141 123 3PY -0.00002 -0.00539 -0.00349 -0.00072 -0.00213 124 3PZ 0.00006 0.00119 0.00088 0.00034 0.00082 125 4XX -0.00001 -0.00007 -0.00004 -0.00004 -0.00890 126 4YY -0.00003 -0.00009 0.00009 0.00000 -0.00900 127 4ZZ -0.00002 -0.00014 -0.00013 -0.00001 -0.00909 128 4XY -0.00001 0.00004 -0.00004 -0.00004 0.00003 129 4XZ -0.00001 -0.00010 0.00004 0.00000 -0.00012 130 4YZ 0.00002 0.00004 -0.00004 0.00001 -0.00009 131 14 C 1S 0.00001 -0.00000 -0.00025 -0.00009 0.01673 132 2S 0.00003 -0.00012 -0.00005 -0.00015 0.00030 133 2PX 0.00000 0.00000 -0.00001 0.00001 -0.00035 134 2PY -0.00000 0.00001 0.00003 -0.00003 0.00001 135 2PZ 0.00001 -0.00002 0.00004 0.00001 0.00008 136 3S -0.00018 0.00225 0.00035 0.00098 0.00687 137 3PX -0.00014 0.00174 -0.00018 0.00067 0.00353 138 3PY 0.00007 0.00089 0.00113 0.00030 0.00097 139 3PZ -0.00005 -0.00066 -0.00045 -0.00023 -0.00123 140 4XX 0.00000 0.00008 0.00001 0.00004 -0.00061 141 4YY 0.00001 0.00002 -0.00003 -0.00003 -0.00035 142 4ZZ 0.00001 -0.00003 -0.00004 -0.00005 -0.00035 143 4XY 0.00000 0.00008 0.00008 -0.00001 0.00005 144 4XZ -0.00000 -0.00006 -0.00000 -0.00001 0.00003 145 4YZ 0.00001 -0.00006 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-0.000001 0.000000 -0.000000 0.000000 -0.027643 29 C 0.007529 0.000034 0.000000 0.000000 -0.000001 0.493935 30 H -0.007378 0.000026 0.000000 -0.000000 0.000000 -0.048600 31 H -0.000004 0.000000 0.000000 -0.000000 0.000000 0.003484 32 H 0.000009 -0.000000 0.000000 0.000000 0.000000 0.000452 33 H -0.000002 -0.000000 0.000000 -0.000000 -0.000000 0.003469 34 H -0.000015 -0.000000 0.000000 -0.000000 0.000000 -0.035626 35 Cl 0.000024 0.000005 -0.000000 0.000007 0.000080 -0.085382 25 26 27 28 29 30 1 C -0.039932 0.007083 0.000144 0.004503 -0.049983 -0.003716 2 C -0.001381 -0.000131 0.000032 0.000150 -0.008386 0.001490 3 C -0.000188 0.000001 0.000000 0.000004 0.000121 -0.000152 4 C 0.000001 -0.000000 -0.000000 -0.000000 -0.000011 -0.000002 5 C -0.000001 0.000000 0.000000 0.000000 -0.000023 -0.000006 6 C 0.000005 -0.000003 -0.000004 -0.000022 0.000595 -0.000002 7 C 0.001170 0.000072 -0.000041 -0.001804 -0.011341 0.001936 8 H -0.000407 0.000107 0.000334 0.002569 0.004858 -0.001691 9 H 0.000001 -0.000000 -0.000000 -0.000001 0.000013 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 -0.000001 -0.000000 0.000000 0.000000 -0.000006 0.000002 13 C 0.001373 -0.000104 0.000015 0.000361 -0.012260 0.001981 14 C -0.000200 0.000002 0.000000 0.000003 0.000402 -0.000435 15 C 0.000001 -0.000000 -0.000000 -0.000000 -0.000015 -0.000004 16 C -0.000000 0.000000 0.000000 0.000000 -0.000038 -0.000037 17 C -0.000001 -0.000002 -0.000003 -0.000040 0.000864 0.000382 18 C 0.001433 0.000089 -0.000033 -0.002413 -0.020047 0.003573 19 H -0.000857 0.000030 0.000181 0.002922 0.007529 -0.007378 20 H 0.000000 -0.000000 -0.000000 -0.000001 0.000034 0.000026 21 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 22 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 23 H 0.000002 -0.000000 -0.000000 0.000000 -0.000001 0.000000 24 C 0.548747 -0.020950 -0.030720 -0.027643 0.493935 -0.048600 25 C 4.972492 0.492213 -0.034776 -0.036726 -0.047737 0.004559 26 C 0.492213 4.908182 0.537609 -0.026396 -0.039956 0.000243 27 C -0.034776 0.537609 4.872916 0.534134 -0.034254 0.003827 28 C -0.036726 -0.026396 0.534134 4.891141 0.507638 -0.036620 29 C -0.047737 -0.039956 -0.034254 0.507638 5.077008 0.365114 30 H 0.004559 0.000243 0.003827 -0.036620 0.365114 0.552426 31 H 0.000686 0.004043 -0.040345 0.357930 -0.039606 -0.004161 32 H 0.004274 -0.040853 0.358943 -0.042128 0.004424 -0.000136 33 H -0.037805 0.358146 -0.041822 0.004053 0.000622 0.000013 34 H 0.360122 -0.041139 0.004090 0.000195 0.004948 -0.000130 35 Cl -0.015836 0.002052 -0.000091 -0.000116 0.005638 0.000094 31 32 33 34 35 1 C -0.000142 0.000005 -0.000134 -0.015900 0.280745 2 C -0.000005 0.000000 0.000001 0.000035 -0.082486 3 C -0.000000 0.000000 -0.000000 -0.000002 -0.004588 4 C 0.000000 -0.000000 0.000000 0.000000 -0.000114 5 C -0.000000 0.000000 0.000000 -0.000000 0.000010 6 C 0.000001 -0.000000 -0.000000 0.000002 -0.000158 7 C -0.000008 -0.000001 -0.000000 0.000074 0.003163 8 H -0.000020 0.000006 -0.000001 -0.000045 0.000054 9 H 0.000000 -0.000000 -0.000000 0.000000 0.000005 10 H 0.000000 0.000000 0.000000 0.000000 -0.000000 11 H -0.000000 0.000000 -0.000000 -0.000000 0.000005 12 H -0.000000 0.000000 -0.000000 0.000001 0.002831 13 C -0.000002 0.000000 0.000001 0.000279 -0.081743 14 C -0.000000 0.000000 -0.000000 0.000004 -0.002891 15 C 0.000000 -0.000000 0.000000 0.000000 -0.000241 16 C -0.000000 0.000000 0.000000 -0.000000 0.000018 17 C 0.000002 -0.000000 -0.000000 0.000001 -0.000174 18 C -0.000009 -0.000001 -0.000000 0.000018 0.002393 19 H -0.000004 0.000009 -0.000002 -0.000015 0.000024 20 H 0.000000 -0.000000 -0.000000 -0.000000 0.000005 21 H 0.000000 0.000000 0.000000 0.000000 -0.000000 22 H -0.000000 0.000000 -0.000000 -0.000000 0.000007 23 H 0.000000 0.000000 -0.000000 0.000000 0.000080 24 C 0.003484 0.000452 0.003469 -0.035626 -0.085382 25 C 0.000686 0.004274 -0.037805 0.360122 -0.015836 26 C 0.004043 -0.040853 0.358146 -0.041139 0.002052 27 C -0.040345 0.358943 -0.041822 0.004090 -0.000091 28 C 0.357930 -0.042128 0.004053 0.000195 -0.000116 29 C -0.039606 0.004424 0.000622 0.004948 0.005638 30 H -0.004161 -0.000136 0.000013 -0.000130 0.000094 31 H 0.585332 -0.004621 -0.000151 0.000011 0.000003 32 H -0.004621 0.589979 -0.004657 -0.000137 0.000000 33 H -0.000151 -0.004657 0.585144 -0.004224 0.000042 34 H 0.000011 -0.000137 -0.004224 0.553699 0.004769 35 Cl 0.000003 0.000000 0.000042 0.004769 16.989308 Mulliken charges: 1 1 C -0.346633 2 C 0.159413 3 C -0.154346 4 C -0.146263 5 C -0.125795 6 C -0.145778 7 C -0.166716 8 H 0.164973 9 H 0.134882 10 H 0.132343 11 H 0.134604 12 H 0.156446 13 C 0.154743 14 C -0.125619 15 C -0.147577 16 C -0.125934 17 C -0.148996 18 C -0.179137 19 H 0.175695 20 H 0.134236 21 H 0.132040 22 H 0.134275 23 H 0.119264 24 C 0.135087 25 C -0.171235 26 C -0.140336 27 C -0.130136 28 C -0.131694 29 C -0.210080 30 H 0.167397 31 H 0.137584 32 H 0.134440 33 H 0.137306 34 H 0.168970 35 Cl -0.017425 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.346633 2 C 0.159413 3 C 0.002100 4 C -0.011659 5 C 0.006548 6 C -0.010895 7 C -0.001742 13 C 0.154743 14 C -0.006355 15 C -0.013302 16 C 0.006106 17 C -0.014760 18 C -0.003442 24 C 0.135087 25 C -0.002264 26 C -0.003031 27 C 0.004305 28 C 0.005890 29 C -0.042683 35 Cl -0.017425 Electronic spatial extent (au): = 5371.3644 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2171 Y= -0.0166 Z= -1.8227 Tot= 1.8357 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.2985 YY= -118.0248 ZZ= -122.9091 XY= 0.0635 XZ= -1.9898 YZ= -0.8550 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7789 YY= -1.9473 ZZ= -6.8316 XY= 0.0635 XZ= -1.9898 YZ= -0.8550 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6136 YYY= 3.2905 ZZZ= 7.8107 XYY= -23.7459 XXY= -2.8111 XXZ= 7.8670 XZZ= 19.3033 YZZ= -2.3712 YYZ= -28.7514 XYZ= -3.0682 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3001.4131 YYYY= -2829.4185 ZZZZ= -1044.6812 XXXY= -8.6911 XXXZ= -24.4573 YYYX= 4.9953 YYYZ= 3.0603 ZZZX= -15.5266 ZZZY= -3.7841 XXYY= -1008.9705 XXZZ= -708.4717 YYZZ= -667.5464 XXYZ= -13.2412 YYXZ= 33.4607 ZZXY= 1.5581 N-N= 1.574432620341D+03 E-N=-5.938614130996D+03 KE= 1.183709187605D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.531807 136.906810 2 O -10.266565 15.895559 3 O -10.209296 15.883875 4 O -10.209186 15.885133 5 O -10.208757 15.883770 6 O -10.202787 15.880317 7 O -10.201322 15.885522 8 O -10.200925 15.882295 9 O -10.199725 15.883935 10 O -10.198601 15.879880 11 O -10.197924 15.879304 12 O -10.197425 15.879713 13 O -10.197176 15.880756 14 O -10.196929 15.883182 15 O -10.196898 15.887220 16 O -10.196661 15.886720 17 O -10.196207 15.883062 18 O -10.195508 15.883253 19 O -10.193750 15.883044 20 O -10.192587 15.882853 21 O -9.449536 21.545067 22 O -7.213336 20.526399 23 O -7.203635 20.545702 24 O -7.203437 20.550753 25 O -0.899264 1.825294 26 O -0.840430 1.492520 27 O -0.836680 1.473424 28 O -0.832681 1.906853 29 O -0.770921 1.890805 30 O -0.749447 1.532900 31 O -0.741515 1.614604 32 O -0.738167 1.588014 33 O -0.732058 1.615630 34 O -0.730301 1.629245 35 O -0.665805 1.713586 36 O -0.618174 1.416362 37 O -0.607200 1.444970 38 O -0.597745 1.470637 39 O -0.594029 1.458878 40 O -0.592912 1.478871 41 O -0.557982 1.434593 42 O -0.515068 1.057969 43 O -0.513349 1.174659 44 O -0.511468 1.019051 45 O -0.475536 1.319856 46 O -0.465589 1.532179 47 O -0.461793 1.406345 48 O -0.447094 1.296496 49 O -0.445993 1.335597 50 O -0.439506 1.334295 51 O -0.428882 1.302456 52 O -0.425445 1.305671 53 O -0.423564 1.235937 54 O -0.415596 1.543767 55 O -0.406274 1.299902 56 O -0.402903 1.427751 57 O -0.366631 1.318030 58 O -0.362862 1.289008 59 O -0.360425 1.296018 60 O -0.355461 1.203399 61 O -0.349560 1.127441 62 O -0.345470 1.443374 63 O -0.343275 1.211818 64 O -0.334083 1.574448 65 O -0.330293 1.429127 66 O -0.297637 2.133595 67 O -0.292436 2.167869 68 O -0.252755 1.120825 69 O -0.251184 1.291511 70 O -0.247607 1.149967 71 O -0.245037 1.190303 72 O -0.239801 1.190232 73 O -0.230935 1.274385 74 V -0.031406 1.519992 75 V -0.021227 1.345343 76 V -0.012283 1.351528 77 V -0.009009 1.404233 78 V 0.004031 1.448819 79 V 0.009065 1.469770 80 V 0.056749 1.970946 81 V 0.082315 1.092988 82 V 0.095382 0.990155 83 V 0.108271 0.970225 84 V 0.128313 1.075834 85 V 0.134177 1.616395 86 V 0.138107 1.317031 87 V 0.141673 1.132651 88 V 0.151113 1.626649 89 V 0.154001 1.211354 90 V 0.155367 1.172351 91 V 0.157277 1.261575 92 V 0.167972 1.484742 93 V 0.170523 1.212858 94 V 0.176246 1.230965 95 V 0.183082 1.280588 96 V 0.188252 1.322236 97 V 0.203425 1.279131 98 V 0.204091 1.705588 99 V 0.227071 2.046655 100 V 0.246705 1.972695 101 V 0.264553 1.530482 102 V 0.274926 1.671518 103 V 0.281940 1.571973 104 V 0.286242 1.587228 105 V 0.291316 1.611946 106 V 0.303089 1.526408 107 V 0.304461 1.637293 108 V 0.307470 1.718566 109 V 0.315802 1.731431 110 V 0.343607 1.823715 111 V 0.347377 1.877132 112 V 0.360968 1.907692 113 V 0.373023 1.820892 114 V 0.402085 2.188794 115 V 0.440980 2.313271 116 V 0.445006 2.520719 117 V 0.451964 2.214492 118 V 0.468211 2.091677 119 V 0.497069 2.489094 120 V 0.503350 2.430769 121 V 0.512245 2.284692 122 V 0.516085 2.149917 123 V 0.519410 2.087615 124 V 0.529566 2.026507 125 V 0.534889 2.072803 126 V 0.540596 2.199133 127 V 0.542238 2.098626 128 V 0.544820 2.252248 129 V 0.547161 2.133437 130 V 0.561618 2.211417 131 V 0.567171 2.184151 132 V 0.569967 2.204319 133 V 0.571754 2.191295 134 V 0.584420 2.122385 135 V 0.589938 2.316217 136 V 0.595091 2.039765 137 V 0.596801 2.173618 138 V 0.598570 2.053418 139 V 0.600599 2.167821 140 V 0.603291 1.839470 141 V 0.604934 2.207366 142 V 0.609235 2.165404 143 V 0.609893 2.194800 144 V 0.613730 2.191472 145 V 0.619716 2.268358 146 V 0.622565 2.179971 147 V 0.626490 2.181214 148 V 0.628084 2.230862 149 V 0.637442 2.238860 150 V 0.653080 2.323298 151 V 0.659914 2.265213 152 V 0.667018 2.282461 153 V 0.682665 2.248563 154 V 0.691489 2.349285 155 V 0.708730 2.428144 156 V 0.722336 2.306913 157 V 0.758437 2.434845 158 V 0.762452 2.458532 159 V 0.788344 2.463619 160 V 0.806679 2.330297 161 V 0.819423 2.596808 162 V 0.827700 2.668716 163 V 0.832201 2.682037 164 V 0.834568 2.805043 165 V 0.837144 2.779581 166 V 0.839867 2.691386 167 V 0.841200 2.640420 168 V 0.848989 2.659250 169 V 0.852201 2.531141 170 V 0.866818 2.488225 171 V 0.871617 2.561572 172 V 0.879346 2.583113 173 V 0.886338 2.550061 174 V 0.891883 2.530942 175 V 0.899282 2.470450 176 V 0.914401 2.598989 177 V 0.922107 2.594693 178 V 0.927706 2.541990 179 V 0.930792 2.527531 180 V 0.935998 2.570609 181 V 0.943704 2.572422 182 V 0.962845 2.536699 183 V 0.972153 2.432337 184 V 0.977966 2.518709 185 V 1.005462 2.497694 186 V 1.007673 2.422383 187 V 1.017529 2.483212 188 V 1.028780 2.423823 189 V 1.031617 2.421011 190 V 1.039372 2.453440 191 V 1.051472 2.371049 192 V 1.075730 2.295513 193 V 1.094465 2.348033 194 V 1.101845 2.404337 195 V 1.110314 2.316623 196 V 1.121822 2.320716 197 V 1.128399 2.337612 198 V 1.134492 2.351315 199 V 1.153050 2.346032 200 V 1.159771 2.478865 201 V 1.173850 2.625701 202 V 1.191699 2.442111 203 V 1.199255 2.518846 204 V 1.231203 2.508176 205 V 1.246311 2.592994 206 V 1.272657 2.592900 207 V 1.282002 2.488033 208 V 1.288996 2.559487 209 V 1.314851 2.512042 210 V 1.338069 2.561484 211 V 1.345714 2.632370 212 V 1.367288 2.510174 213 V 1.408052 2.552543 214 V 1.411627 2.563025 215 V 1.440716 2.594206 216 V 1.445111 2.619752 217 V 1.452792 2.603353 218 V 1.457415 2.601973 219 V 1.465107 2.618876 220 V 1.470093 2.628806 221 V 1.480442 2.656478 222 V 1.488037 2.676016 223 V 1.493478 2.669545 224 V 1.497611 2.692904 225 V 1.505228 2.701231 226 V 1.511764 2.693781 227 V 1.527486 2.711666 228 V 1.540479 2.779165 229 V 1.569968 2.862389 230 V 1.575625 2.773643 231 V 1.645012 2.872575 232 V 1.665832 2.842779 233 V 1.752186 3.188828 234 V 1.763562 3.047766 235 V 1.768024 2.997203 236 V 1.783106 3.176352 237 V 1.793079 3.257429 238 V 1.794218 3.142361 239 V 1.813618 3.282199 240 V 1.819373 3.255824 241 V 1.829952 3.292608 242 V 1.853126 3.181489 243 V 1.881013 3.239270 244 V 1.885188 3.153857 245 V 1.891941 3.214860 246 V 1.901953 3.210662 247 V 1.902617 3.332190 248 V 1.905401 3.335156 249 V 1.931397 3.393638 250 V 1.945941 3.229610 251 V 1.964336 3.466730 252 V 1.977463 3.473201 253 V 1.979189 3.481052 254 V 2.000823 3.618305 255 V 2.020000 3.580760 256 V 2.027086 3.546924 257 V 2.036943 3.558538 258 V 2.063630 3.489825 259 V 2.085479 3.555225 260 V 2.095853 3.539559 261 V 2.111754 3.487989 262 V 2.113661 3.510076 263 V 2.124006 3.376477 264 V 2.131367 3.347488 265 V 2.134334 3.492073 266 V 2.142933 3.466675 267 V 2.144704 3.398567 268 V 2.152821 3.383079 269 V 2.153709 3.530055 270 V 2.213900 3.465534 271 V 2.226107 3.668609 272 V 2.233269 3.516474 273 V 2.269913 3.523037 274 V 2.276793 3.524139 275 V 2.282909 3.524926 276 V 2.286629 3.542206 277 V 2.288341 3.545786 278 V 2.292539 3.627564 279 V 2.312853 3.561693 280 V 2.374856 3.771492 281 V 2.376326 3.698478 282 V 2.405200 3.770241 283 V 2.434500 3.748779 284 V 2.482890 3.886803 285 V 2.555115 3.937451 286 V 2.562620 4.055750 287 V 2.576970 4.015290 288 V 2.577938 4.092152 289 V 2.597070 3.887299 290 V 2.598824 3.913943 291 V 2.601192 4.019551 292 V 2.612103 4.105812 293 V 2.635801 4.107608 294 V 2.656337 4.439497 295 V 2.674349 4.260915 296 V 2.681308 4.335403 297 V 2.696170 4.431616 298 V 2.703126 4.394527 299 V 2.709013 4.430602 300 V 2.719585 4.384218 301 V 2.734298 4.445840 302 V 2.743458 4.463058 303 V 2.747646 4.456015 304 V 2.786313 4.492100 305 V 2.794434 4.517612 306 V 2.816683 4.358629 307 V 2.944918 4.480652 308 V 2.955451 4.569480 309 V 3.023763 4.753556 310 V 3.040663 4.842633 311 V 3.090563 4.888301 312 V 3.314489 5.178654 313 V 3.334344 5.108941 314 V 3.347558 5.126000 315 V 4.057236 10.158525 316 V 4.065117 10.161178 317 V 4.070795 10.158637 318 V 4.105828 10.143771 319 V 4.118113 10.159264 320 V 4.120889 10.196905 321 V 4.156191 10.242945 322 V 4.169317 10.237814 323 V 4.229794 10.660414 324 V 4.305678 12.005730 325 V 4.330271 10.351781 326 V 4.354672 10.272293 327 V 4.359817 10.492964 328 V 4.384653 11.392684 329 V 4.394196 10.270439 330 V 4.436683 10.654156 331 V 4.597587 10.724634 332 V 4.671119 10.440729 333 V 4.690896 10.456817 334 V 4.745859 10.749788 Total kinetic energy from orbitals= 1.183709187605D+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: C19H15Cl Storage needed: 338712 in NPA, 448470 in NBO ( 104851125 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99868 -10.12804 2 C 1 S Val( 2S) 0.93569 -0.24950 3 C 1 S Ryd( 3S) 0.00091 1.72514 4 C 1 S Ryd( 4S) 0.00003 4.34034 5 C 1 px Val( 2p) 1.08829 -0.12425 6 C 1 px Ryd( 3p) 0.00791 0.91676 7 C 1 py Val( 2p) 1.09090 -0.12391 8 C 1 py Ryd( 3p) 0.00456 0.73790 9 C 1 pz Val( 2p) 0.92953 -0.18127 10 C 1 pz Ryd( 3p) 0.00714 0.98175 11 C 1 dxy Ryd( 3d) 0.00095 2.22652 12 C 1 dxz Ryd( 3d) 0.00094 2.11219 13 C 1 dyz Ryd( 3d) 0.00106 2.12933 14 C 1 dx2y2 Ryd( 3d) 0.00096 2.27012 15 C 1 dz2 Ryd( 3d) 0.00226 2.17043 16 C 2 S Cor( 1S) 1.99898 -10.05963 17 C 2 S Val( 2S) 0.88061 -0.15294 18 C 2 S Ryd( 3S) 0.00129 1.07942 19 C 2 S Ryd( 4S) 0.00004 4.30394 20 C 2 px Val( 2p) 1.07640 -0.05974 21 C 2 px Ryd( 3p) 0.00448 1.02327 22 C 2 py Val( 2p) 1.03330 -0.06986 23 C 2 py Ryd( 3p) 0.00476 1.04301 24 C 2 pz Val( 2p) 1.03679 -0.09095 25 C 2 pz Ryd( 3p) 0.00362 0.82478 26 C 2 dxy Ryd( 3d) 0.00068 2.29010 27 C 2 dxz Ryd( 3d) 0.00052 2.15182 28 C 2 dyz Ryd( 3d) 0.00044 2.25987 29 C 2 dx2y2 Ryd( 3d) 0.00067 2.31762 30 C 2 dz2 Ryd( 3d) 0.00055 2.11783 31 C 3 S Cor( 1S) 1.99905 -10.05077 32 C 3 S Val( 2S) 0.95522 -0.17107 33 C 3 S Ryd( 3S) 0.00072 1.10695 34 C 3 S Ryd( 4S) 0.00004 4.17863 35 C 3 px Val( 2p) 1.08263 -0.04514 36 C 3 px Ryd( 3p) 0.00413 0.82525 37 C 3 py Val( 2p) 1.09561 -0.06924 38 C 3 py Ryd( 3p) 0.00354 0.97851 39 C 3 pz Val( 2p) 1.06017 -0.08829 40 C 3 pz Ryd( 3p) 0.00212 0.82520 41 C 3 dxy Ryd( 3d) 0.00065 2.27554 42 C 3 dxz Ryd( 3d) 0.00058 2.11447 43 C 3 dyz Ryd( 3d) 0.00059 2.17260 44 C 3 dx2y2 Ryd( 3d) 0.00057 2.26139 45 C 3 dz2 Ryd( 3d) 0.00035 2.02140 46 C 4 S Cor( 1S) 1.99914 -10.05798 47 C 4 S Val( 2S) 0.97532 -0.18588 48 C 4 S Ryd( 3S) 0.00053 1.19600 49 C 4 S Ryd( 4S) 0.00003 4.02683 50 C 4 px Val( 2p) 1.18051 -0.05795 51 C 4 px Ryd( 3p) 0.00498 1.08477 52 C 4 py Val( 2p) 1.03841 -0.05547 53 C 4 py Ryd( 3p) 0.00315 0.68484 54 C 4 pz Val( 2p) 1.01992 -0.08288 55 C 4 pz Ryd( 3p) 0.00182 0.66568 56 C 4 dxy Ryd( 3d) 0.00054 2.21302 57 C 4 dxz Ryd( 3d) 0.00043 2.01391 58 C 4 dyz Ryd( 3d) 0.00044 2.27353 59 C 4 dx2y2 Ryd( 3d) 0.00082 2.17806 60 C 4 dz2 Ryd( 3d) 0.00054 2.02094 61 C 5 S Cor( 1S) 1.99915 -10.05752 62 C 5 S Val( 2S) 0.97949 -0.18795 63 C 5 S Ryd( 3S) 0.00046 1.16277 64 C 5 S Ryd( 4S) 0.00003 4.05035 65 C 5 px Val( 2p) 1.08077 -0.04568 66 C 5 px Ryd( 3p) 0.00404 0.77803 67 C 5 py Val( 2p) 1.12802 -0.06588 68 C 5 py Ryd( 3p) 0.00370 0.94803 69 C 5 pz Val( 2p) 1.03293 -0.08405 70 C 5 pz Ryd( 3p) 0.00185 0.70678 71 C 5 dxy Ryd( 3d) 0.00074 2.20759 72 C 5 dxz Ryd( 3d) 0.00051 2.09899 73 C 5 dyz Ryd( 3d) 0.00050 2.15212 74 C 5 dx2y2 Ryd( 3d) 0.00056 2.21044 75 C 5 dz2 Ryd( 3d) 0.00044 2.00526 76 C 6 S Cor( 1S) 1.99915 -10.05652 77 C 6 S Val( 2S) 0.97572 -0.18431 78 C 6 S Ryd( 3S) 0.00053 1.21147 79 C 6 S Ryd( 4S) 0.00003 4.02185 80 C 6 px Val( 2p) 1.08593 -0.04595 81 C 6 px Ryd( 3p) 0.00422 0.80473 82 C 6 py Val( 2p) 1.09438 -0.05951 83 C 6 py Ryd( 3p) 0.00363 0.85317 84 C 6 pz Val( 2p) 1.05634 -0.08577 85 C 6 pz Ryd( 3p) 0.00211 0.78276 86 C 6 dxy Ryd( 3d) 0.00067 2.24140 87 C 6 dxz Ryd( 3d) 0.00059 2.06234 88 C 6 dyz Ryd( 3d) 0.00059 2.16453 89 C 6 dx2y2 Ryd( 3d) 0.00057 2.24277 90 C 6 dz2 Ryd( 3d) 0.00032 1.98995 91 C 7 S Cor( 1S) 1.99906 -10.04750 92 C 7 S Val( 2S) 0.96390 -0.17305 93 C 7 S Ryd( 3S) 0.00074 1.10959 94 C 7 S Ryd( 4S) 0.00004 4.15794 95 C 7 px Val( 2p) 1.19269 -0.05860 96 C 7 px Ryd( 3p) 0.00444 1.11652 97 C 7 py Val( 2p) 1.04008 -0.05604 98 C 7 py Ryd( 3p) 0.00290 0.85010 99 C 7 pz Val( 2p) 1.01719 -0.08117 100 C 7 pz Ryd( 3p) 0.00169 0.71472 101 C 7 dxy Ryd( 3d) 0.00056 2.25905 102 C 7 dxz Ryd( 3d) 0.00044 2.06109 103 C 7 dyz Ryd( 3d) 0.00043 2.29417 104 C 7 dx2y2 Ryd( 3d) 0.00079 2.20849 105 C 7 dz2 Ryd( 3d) 0.00053 2.04226 106 H 8 S Val( 1S) 0.74426 0.10424 107 H 8 S Ryd( 2S) 0.00109 0.71867 108 H 9 S Val( 1S) 0.75997 0.09437 109 H 9 S Ryd( 2S) 0.00079 0.56535 110 H 10 S Val( 1S) 0.76135 0.09360 111 H 10 S Ryd( 2S) 0.00078 0.56561 112 H 11 S Val( 1S) 0.75998 0.09261 113 H 11 S Ryd( 2S) 0.00079 0.56293 114 H 12 S Val( 1S) 0.77342 0.10249 115 H 12 S Ryd( 2S) 0.00117 0.70874 116 C 13 S Cor( 1S) 1.99899 -10.05895 117 C 13 S Val( 2S) 0.87965 -0.15231 118 C 13 S Ryd( 3S) 0.00128 1.07951 119 C 13 S Ryd( 4S) 0.00004 4.30343 120 C 13 px Val( 2p) 1.08228 -0.05813 121 C 13 px Ryd( 3p) 0.00453 1.04991 122 C 13 py Val( 2p) 1.03712 -0.06639 123 C 13 py Ryd( 3p) 0.00485 1.07385 124 C 13 pz Val( 2p) 1.03056 -0.09529 125 C 13 pz Ryd( 3p) 0.00334 0.80011 126 C 13 dxy Ryd( 3d) 0.00071 2.31861 127 C 13 dxz Ryd( 3d) 0.00053 2.08740 128 C 13 dyz Ryd( 3d) 0.00042 2.21575 129 C 13 dx2y2 Ryd( 3d) 0.00069 2.36091 130 C 13 dz2 Ryd( 3d) 0.00051 2.16296 131 C 14 S Cor( 1S) 1.99905 -10.04888 132 C 14 S Val( 2S) 0.95482 -0.16807 133 C 14 S Ryd( 3S) 0.00067 1.11718 134 C 14 S Ryd( 4S) 0.00004 4.16231 135 C 14 px Val( 2p) 1.08920 -0.03911 136 C 14 px Ryd( 3p) 0.00413 0.88037 137 C 14 py Val( 2p) 1.10905 -0.06333 138 C 14 py Ryd( 3p) 0.00370 1.01953 139 C 14 pz Val( 2p) 1.03551 -0.09196 140 C 14 pz Ryd( 3p) 0.00168 0.76638 141 C 14 dxy Ryd( 3d) 0.00070 2.29981 142 C 14 dxz Ryd( 3d) 0.00054 2.04345 143 C 14 dyz Ryd( 3d) 0.00054 2.12004 144 C 14 dx2y2 Ryd( 3d) 0.00058 2.30793 145 C 14 dz2 Ryd( 3d) 0.00035 2.07497 146 C 15 S Cor( 1S) 1.99914 -10.05745 147 C 15 S Val( 2S) 0.97567 -0.18533 148 C 15 S Ryd( 3S) 0.00052 1.20352 149 C 15 S Ryd( 4S) 0.00003 4.02198 150 C 15 px Val( 2p) 1.18637 -0.05580 151 C 15 px Ryd( 3p) 0.00509 1.10303 152 C 15 py Val( 2p) 1.04107 -0.05040 153 C 15 py Ryd( 3p) 0.00338 0.68575 154 C 15 pz Val( 2p) 1.01136 -0.08814 155 C 15 pz Ryd( 3p) 0.00143 0.65073 156 C 15 dxy Ryd( 3d) 0.00055 2.24876 157 C 15 dxz Ryd( 3d) 0.00037 1.94445 158 C 15 dyz Ryd( 3d) 0.00045 2.21977 159 C 15 dx2y2 Ryd( 3d) 0.00086 2.22385 160 C 15 dz2 Ryd( 3d) 0.00052 2.06351 161 C 16 S Cor( 1S) 1.99915 -10.05725 162 C 16 S Val( 2S) 0.97955 -0.18771 163 C 16 S Ryd( 3S) 0.00046 1.16409 164 C 16 S Ryd( 4S) 0.00003 4.04990 165 C 16 px Val( 2p) 1.08099 -0.04304 166 C 16 px Ryd( 3p) 0.00414 0.77566 167 C 16 py Val( 2p) 1.13572 -0.06207 168 C 16 py Ryd( 3p) 0.00394 0.96601 169 C 16 pz Val( 2p) 1.02396 -0.08969 170 C 16 pz Ryd( 3p) 0.00151 0.69161 171 C 16 dxy Ryd( 3d) 0.00076 2.24269 172 C 16 dxz Ryd( 3d) 0.00050 2.03445 173 C 16 dyz Ryd( 3d) 0.00047 2.09366 174 C 16 dx2y2 Ryd( 3d) 0.00061 2.25677 175 C 16 dz2 Ryd( 3d) 0.00041 2.04851 176 C 17 S Cor( 1S) 1.99914 -10.05597 177 C 17 S Val( 2S) 0.97487 -0.18373 178 C 17 S Ryd( 3S) 0.00053 1.21091 179 C 17 S Ryd( 4S) 0.00003 4.02216 180 C 17 px Val( 2p) 1.09231 -0.04439 181 C 17 px Ryd( 3p) 0.00435 0.82099 182 C 17 py Val( 2p) 1.10748 -0.05643 183 C 17 py Ryd( 3p) 0.00392 0.88600 184 C 17 pz Val( 2p) 1.03813 -0.09022 185 C 17 pz Ryd( 3p) 0.00171 0.73452 186 C 17 dxy Ryd( 3d) 0.00074 2.26030 187 C 17 dxz Ryd( 3d) 0.00055 2.00525 188 C 17 dyz Ryd( 3d) 0.00054 2.11495 189 C 17 dx2y2 Ryd( 3d) 0.00058 2.28020 190 C 17 dz2 Ryd( 3d) 0.00033 2.04621 191 C 18 S Cor( 1S) 1.99906 -10.04576 192 C 18 S Val( 2S) 0.96344 -0.17321 193 C 18 S Ryd( 3S) 0.00088 1.10301 194 C 18 S Ryd( 4S) 0.00004 4.19391 195 C 18 px Val( 2p) 1.20067 -0.05790 196 C 18 px Ryd( 3p) 0.00460 1.12720 197 C 18 py Val( 2p) 1.04396 -0.05291 198 C 18 py Ryd( 3p) 0.00327 0.86293 199 C 18 pz Val( 2p) 1.00914 -0.08808 200 C 18 pz Ryd( 3p) 0.00142 0.70165 201 C 18 dxy Ryd( 3d) 0.00058 2.29402 202 C 18 dxz Ryd( 3d) 0.00039 1.99765 203 C 18 dyz Ryd( 3d) 0.00044 2.24055 204 C 18 dx2y2 Ryd( 3d) 0.00084 2.25961 205 C 18 dz2 Ryd( 3d) 0.00052 2.08504 206 H 19 S Val( 1S) 0.74217 0.10490 207 H 19 S Ryd( 2S) 0.00113 0.72017 208 H 20 S Val( 1S) 0.76023 0.09415 209 H 20 S Ryd( 2S) 0.00079 0.56495 210 H 21 S Val( 1S) 0.76158 0.09370 211 H 21 S Ryd( 2S) 0.00078 0.56572 212 H 22 S Val( 1S) 0.76031 0.09299 213 H 22 S Ryd( 2S) 0.00079 0.56231 214 H 23 S Val( 1S) 0.77386 0.10649 215 H 23 S Ryd( 2S) 0.00107 0.74020 216 C 24 S Cor( 1S) 1.99903 -10.05744 217 C 24 S Val( 2S) 0.88148 -0.16050 218 C 24 S Ryd( 3S) 0.00187 1.22963 219 C 24 S Ryd( 4S) 0.00005 4.38993 220 C 24 px Val( 2p) 1.04682 -0.06249 221 C 24 px Ryd( 3p) 0.00510 1.19690 222 C 24 py Val( 2p) 1.01992 -0.10973 223 C 24 py Ryd( 3p) 0.00290 0.81265 224 C 24 pz Val( 2p) 1.09191 -0.06889 225 C 24 pz Ryd( 3p) 0.00523 1.02181 226 C 24 dxy Ryd( 3d) 0.00051 1.97312 227 C 24 dxz Ryd( 3d) 0.00063 2.43616 228 C 24 dyz Ryd( 3d) 0.00051 1.98893 229 C 24 dx2y2 Ryd( 3d) 0.00051 2.38452 230 C 24 dz2 Ryd( 3d) 0.00066 2.37149 231 C 25 S Cor( 1S) 1.99904 -10.04943 232 C 25 S Val( 2S) 0.96541 -0.17537 233 C 25 S Ryd( 3S) 0.00064 1.13694 234 C 25 S Ryd( 4S) 0.00004 4.12232 235 C 25 px Val( 2p) 1.06208 -0.04188 236 C 25 px Ryd( 3p) 0.00451 0.78601 237 C 25 py Val( 2p) 0.98277 -0.10184 238 C 25 py Ryd( 3p) 0.00073 0.64476 239 C 25 pz Val( 2p) 1.19609 -0.05925 240 C 25 pz Ryd( 3p) 0.00499 1.08101 241 C 25 dxy Ryd( 3d) 0.00050 1.94403 242 C 25 dxz Ryd( 3d) 0.00068 2.37483 243 C 25 dyz Ryd( 3d) 0.00034 1.88342 244 C 25 dx2y2 Ryd( 3d) 0.00040 2.36659 245 C 25 dz2 Ryd( 3d) 0.00084 2.28499 246 C 26 S Cor( 1S) 1.99915 -10.05941 247 C 26 S Val( 2S) 0.97699 -0.18799 248 C 26 S Ryd( 3S) 0.00051 1.17390 249 C 26 S Ryd( 4S) 0.00003 4.04281 250 C 26 px Val( 2p) 1.12463 -0.04633 251 C 26 px Ryd( 3p) 0.00473 0.90738 252 C 26 py Val( 2p) 0.99654 -0.10400 253 C 26 py Ryd( 3p) 0.00070 0.63371 254 C 26 pz Val( 2p) 1.11575 -0.05007 255 C 26 pz Ryd( 3p) 0.00452 0.88944 256 C 26 dxy Ryd( 3d) 0.00040 1.86806 257 C 26 dxz Ryd( 3d) 0.00091 2.32476 258 C 26 dyz Ryd( 3d) 0.00041 1.89902 259 C 26 dx2y2 Ryd( 3d) 0.00049 2.27455 260 C 26 dz2 Ryd( 3d) 0.00055 2.31111 261 C 27 S Cor( 1S) 1.99915 -10.06093 262 C 27 S Val( 2S) 0.97942 -0.19132 263 C 27 S Ryd( 3S) 0.00046 1.15372 264 C 27 S Ryd( 4S) 0.00003 4.05357 265 C 27 px Val( 2p) 1.18083 -0.05654 266 C 27 px Ryd( 3p) 0.00482 1.07394 267 C 27 py Val( 2p) 0.99757 -0.10530 268 C 27 py Ryd( 3p) 0.00073 0.62408 269 C 27 pz Val( 2p) 1.06486 -0.04489 270 C 27 pz Ryd( 3p) 0.00415 0.72185 271 C 27 dxy Ryd( 3d) 0.00030 1.81486 272 C 27 dxz Ryd( 3d) 0.00070 2.33985 273 C 27 dyz Ryd( 3d) 0.00048 1.95313 274 C 27 dx2y2 Ryd( 3d) 0.00067 2.19323 275 C 27 dz2 Ryd( 3d) 0.00060 2.35913 276 C 28 S Cor( 1S) 1.99912 -10.06084 277 C 28 S Val( 2S) 0.97234 -0.18942 278 C 28 S Ryd( 3S) 0.00054 1.16350 279 C 28 S Ryd( 4S) 0.00003 4.06392 280 C 28 px Val( 2p) 1.05805 -0.04395 281 C 28 px Ryd( 3p) 0.00434 0.71161 282 C 28 py Val( 2p) 1.00541 -0.10738 283 C 28 py Ryd( 3p) 0.00074 0.63716 284 C 28 pz Val( 2p) 1.18376 -0.06116 285 C 28 pz Ryd( 3p) 0.00501 1.08423 286 C 28 dxy Ryd( 3d) 0.00052 1.94906 287 C 28 dxz Ryd( 3d) 0.00066 2.34245 288 C 28 dyz Ryd( 3d) 0.00032 1.83614 289 C 28 dx2y2 Ryd( 3d) 0.00040 2.33893 290 C 28 dz2 Ryd( 3d) 0.00085 2.21854 291 C 29 S Cor( 1S) 1.99905 -10.05382 292 C 29 S Val( 2S) 0.96632 -0.18784 293 C 29 S Ryd( 3S) 0.00087 1.20917 294 C 29 S Ryd( 4S) 0.00005 4.34906 295 C 29 px Val( 2p) 1.14711 -0.06809 296 C 29 px Ryd( 3p) 0.00404 1.01071 297 C 29 py Val( 2p) 1.01234 -0.11270 298 C 29 py Ryd( 3p) 0.00116 0.78949 299 C 29 pz Val( 2p) 1.12372 -0.06048 300 C 29 pz Ryd( 3p) 0.00517 0.87232 301 C 29 dxy Ryd( 3d) 0.00047 1.89038 302 C 29 dxz Ryd( 3d) 0.00091 2.38481 303 C 29 dyz Ryd( 3d) 0.00045 1.92845 304 C 29 dx2y2 Ryd( 3d) 0.00052 2.29984 305 C 29 dz2 Ryd( 3d) 0.00057 2.38737 306 H 30 S Val( 1S) 0.73760 0.09802 307 H 30 S Ryd( 2S) 0.00099 0.63934 308 H 31 S Val( 1S) 0.75728 0.09030 309 H 31 S Ryd( 2S) 0.00076 0.55977 310 H 32 S Val( 1S) 0.76009 0.09117 311 H 32 S Ryd( 2S) 0.00076 0.56261 312 H 33 S Val( 1S) 0.75861 0.09332 313 H 33 S Ryd( 2S) 0.00077 0.56314 314 H 34 S Val( 1S) 0.74195 0.10070 315 H 34 S Ryd( 2S) 0.00130 0.62970 316 Cl 35 S Cor( 1S) 2.00000 -100.06197 317 Cl 35 S Cor( 2S) 1.99979 -10.58030 318 Cl 35 S Val( 3S) 1.82928 -0.99423 319 Cl 35 S Ryd( 4S) 0.00248 0.68317 320 Cl 35 S Ryd( 5S) 0.00001 4.29811 321 Cl 35 px Cor( 2p) 1.99999 -7.19815 322 Cl 35 px Val( 3p) 1.95177 -0.30621 323 Cl 35 px Ryd( 4p) 0.00177 0.60585 324 Cl 35 py Cor( 2p) 1.99999 -7.19794 325 Cl 35 py Val( 3p) 1.96389 -0.30623 326 Cl 35 py Ryd( 4p) 0.00182 0.51977 327 Cl 35 pz Cor( 2p) 1.99990 -7.20565 328 Cl 35 pz Val( 3p) 1.25046 -0.26012 329 Cl 35 pz Ryd( 4p) 0.00359 0.48828 330 Cl 35 dxy Ryd( 3d) 0.00014 0.92688 331 Cl 35 dxz Ryd( 3d) 0.00148 1.14018 332 Cl 35 dyz Ryd( 3d) 0.00154 1.07708 333 Cl 35 dx2y2 Ryd( 3d) 0.00019 0.94316 334 Cl 35 dz2 Ryd( 3d) 0.00494 1.24404 WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 13 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.06981 1.99868 4.04440 0.02673 6.06981 C 2 -0.04314 1.99898 4.02711 0.01704 6.04314 C 3 -0.20595 1.99905 4.19362 0.01328 6.20595 C 4 -0.22656 1.99914 4.21416 0.01326 6.22656 C 5 -0.23319 1.99915 4.22121 0.01282 6.23319 C 6 -0.22478 1.99915 4.21237 0.01326 6.22478 C 7 -0.22548 1.99906 4.21386 0.01256 6.22548 H 8 0.25465 0.00000 0.74426 0.00109 0.74535 H 9 0.23925 0.00000 0.75997 0.00079 0.76075 H 10 0.23787 0.00000 0.76135 0.00078 0.76213 H 11 0.23923 0.00000 0.75998 0.00079 0.76077 H 12 0.22541 0.00000 0.77342 0.00117 0.77459 C 13 -0.04549 1.99899 4.02961 0.01690 6.04549 C 14 -0.20056 1.99905 4.18858 0.01292 6.20056 C 15 -0.22683 1.99914 4.21448 0.01321 6.22683 C 16 -0.23220 1.99915 4.22022 0.01283 6.23220 C 17 -0.22523 1.99914 4.21280 0.01329 6.22523 C 18 -0.22925 1.99906 4.21721 0.01298 6.22925 H 19 0.25670 0.00000 0.74217 0.00113 0.74330 H 20 0.23898 0.00000 0.76023 0.00079 0.76102 H 21 0.23764 0.00000 0.76158 0.00078 0.76236 H 22 0.23890 0.00000 0.76031 0.00079 0.76110 H 23 0.22507 0.00000 0.77386 0.00107 0.77493 C 24 -0.05711 1.99903 4.04012 0.01796 6.05711 C 25 -0.21906 1.99904 4.20635 0.01367 6.21906 C 26 -0.22630 1.99915 4.21390 0.01325 6.22630 C 27 -0.23476 1.99915 4.22268 0.01293 6.23476 C 28 -0.23211 1.99912 4.21957 0.01343 6.23211 C 29 -0.26276 1.99905 4.24949 0.01421 6.26276 H 30 0.26141 0.00000 0.73760 0.00099 0.73859 H 31 0.24196 0.00000 0.75728 0.00076 0.75804 H 32 0.23915 0.00000 0.76009 0.00076 0.76085 H 33 0.24062 0.00000 0.75861 0.00077 0.75938 H 34 0.25675 0.00000 0.74195 0.00130 0.74325 Cl 35 -0.01303 9.99967 6.99540 0.01795 17.01303 ======================================================================= * Total * -0.00000 47.98195 97.70980 0.30825 146.00000 Natural Population -------------------------------------------------------- Core 47.98195 ( 99.9624% of 48) Valence 97.70980 ( 99.7039% of 98) Natural Minimal Basis 145.69175 ( 99.7889% of 146) Natural Rydberg Basis 0.30825 ( 0.2111% of 146) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 0.94)2p( 3.11)3p( 0.02)3d( 0.01) C 2 [core]2S( 0.88)2p( 3.15)3p( 0.01) C 3 [core]2S( 0.96)2p( 3.24)3p( 0.01) C 4 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 5 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 6 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 7 [core]2S( 0.96)2p( 3.25)3p( 0.01) H 8 1S( 0.74) H 9 1S( 0.76) H 10 1S( 0.76) H 11 1S( 0.76) H 12 1S( 0.77) C 13 [core]2S( 0.88)2p( 3.15)3p( 0.01) C 14 [core]2S( 0.95)2p( 3.23)3p( 0.01) C 15 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 16 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 17 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 18 [core]2S( 0.96)2p( 3.25)3p( 0.01) H 19 1S( 0.74) H 20 1S( 0.76) H 21 1S( 0.76) H 22 1S( 0.76) H 23 1S( 0.77) C 24 [core]2S( 0.88)2p( 3.16)3p( 0.01) C 25 [core]2S( 0.97)2p( 3.24)3p( 0.01) C 26 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 27 [core]2S( 0.98)2p( 3.24)3p( 0.01) C 28 [core]2S( 0.97)2p( 3.25)3p( 0.01) C 29 [core]2S( 0.97)2p( 3.28)3p( 0.01) H 30 1S( 0.74) H 31 1S( 0.76) H 32 1S( 0.76) H 33 1S( 0.76) H 34 1S( 0.74) Cl 35 [core]3S( 1.83)3p( 5.17)3d( 0.01)4p( 0.01) 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) 1.90 136.18663 9.81337 24 37 0 12 9 9 0.45 2(2) 1.90 136.18663 9.81337 24 37 0 12 9 9 0.45 3(1) 1.80 136.18663 9.81337 24 37 0 12 9 9 0.45 4(2) 1.80 136.18663 9.81337 24 37 0 12 9 9 0.45 5(1) 1.70 136.18663 9.81337 24 37 0 12 9 9 0.45 6(2) 1.70 136.18663 9.81337 24 37 0 12 9 9 0.45 7(1) 1.60 142.14163 3.85837 24 46 0 3 0 9 0.43 8(2) 1.60 141.45606 4.54394 24 45 0 4 1 9 0.45 9(3) 1.60 142.14163 3.85837 24 46 0 3 0 9 0.43 10(1) 1.50 142.14163 3.85837 24 46 0 3 0 9 0.43 11(2) 1.50 142.10178 3.89822 24 46 0 3 0 9 0.45 12(3) 1.50 142.14163 3.85837 24 46 0 3 0 9 0.43 13(1) 1.60 142.14163 3.85837 24 46 0 3 0 9 0.43 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 1 low occupancy (<1.9990e) core orbital found on C 1 1 low occupancy (<1.9990e) core orbital found on C 2 1 low occupancy (<1.9990e) core orbital found on C 13 -------------------------------------------------------- Core 47.98198 ( 99.962% of 48) Valence Lewis 94.15965 ( 96.081% of 98) ================== ============================ Total Lewis 142.14163 ( 97.357% of 146) ----------------------------------------------------- Valence non-Lewis 3.63325 ( 2.489% of 146) Rydberg non-Lewis 0.22512 ( 0.154% of 146) ================== ============================ Total non-Lewis 3.85837 ( 2.643% of 146) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96452) BD ( 1) C 1 - C 2 ( 51.83%) 0.7199* C 1 s( 27.30%)p 2.66( 72.65%)d 0.00( 0.05%) 0.0001 0.5225 -0.0063 0.0007 -0.4008 0.0018 -0.6990 -0.0152 -0.2776 0.0086 0.0149 0.0056 0.0098 -0.0088 -0.0071 ( 48.17%) 0.6940* C 2 s( 30.30%)p 2.30( 69.66%)d 0.00( 0.04%) 0.0002 0.5504 0.0042 -0.0010 0.3846 -0.0067 0.6672 -0.0227 0.3209 -0.0012 0.0126 0.0049 0.0118 -0.0068 -0.0062 2. (1.96487) BD ( 1) C 1 - C 13 ( 51.83%) 0.7200* C 1 s( 27.31%)p 2.66( 72.65%)d 0.00( 0.05%) 0.0001 0.5225 -0.0065 0.0007 -0.3904 0.0013 0.7142 0.0139 -0.2521 0.0111 -0.0149 0.0050 -0.0091 -0.0094 -0.0076 ( 48.17%) 0.6940* C 13 s( 30.28%)p 2.30( 69.67%)d 0.00( 0.04%) 0.0002 0.5503 0.0038 -0.0010 0.3738 -0.0083 -0.6841 0.0214 0.2975 0.0009 -0.0126 0.0045 -0.0111 -0.0075 -0.0073 3. (1.97253) BD ( 1) C 1 - C 24 ( 51.38%) 0.7168* C 1 s( 27.48%)p 2.64( 72.47%)d 0.00( 0.05%) 0.0001 0.5242 -0.0037 0.0007 0.8271 -0.0033 -0.0025 0.0006 -0.2012 0.0154 -0.0001 -0.0079 0.0000 0.0184 -0.0094 ( 48.62%) 0.6973* C 24 s( 30.51%)p 2.28( 69.45%)d 0.00( 0.04%) 0.0000 0.5524 0.0064 -0.0007 -0.7968 0.0201 0.0024 0.0002 0.2430 0.0127 -0.0003 -0.0088 -0.0006 0.0162 -0.0058 4. (1.97728) BD ( 1) C 1 -Cl 35 ( 45.78%) 0.6766* C 1 s( 17.93%)p 4.57( 81.90%)d 0.01( 0.17%) -0.0001 0.4230 0.0197 -0.0019 -0.0478 0.0032 -0.0160 0.0023 0.9036 -0.0009 0.0000 -0.0039 -0.0015 0.0012 0.0413 ( 54.22%) 0.7364*Cl 35 s( 18.36%)p 4.42( 81.22%)d 0.02( 0.42%) 0.0000 0.0003 0.4262 -0.0437 0.0003 0.0000 0.0494 0.0017 0.0000 0.0152 -0.0018 -0.0002 -0.8983 0.0509 -0.0000 -0.0060 -0.0016 0.0006 0.0648 5. (1.97700) BD ( 1) C 2 - C 3 ( 51.05%) 0.7145* C 2 s( 34.61%)p 1.89( 65.35%)d 0.00( 0.04%) -0.0002 0.5883 -0.0034 0.0006 -0.7854 -0.0073 -0.1084 0.0004 0.1576 0.0042 0.0043 -0.0063 0.0007 0.0156 -0.0089 ( 48.95%) 0.6996* C 3 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) -0.0000 0.5869 -0.0045 0.0020 0.7834 0.0090 0.1398 0.0093 -0.1468 0.0087 0.0054 -0.0075 0.0006 0.0153 -0.0098 6. (1.97573) BD ( 1) C 2 - C 7 ( 51.24%) 0.7158* C 2 s( 35.04%)p 1.85( 64.93%)d 0.00( 0.04%) -0.0002 0.5919 -0.0038 0.0007 0.4240 0.0072 -0.5159 -0.0029 -0.4508 -0.0045 -0.0098 -0.0101 0.0126 -0.0024 -0.0013 ( 48.76%) 0.6983* C 7 s( 34.18%)p 1.92( 65.78%)d 0.00( 0.04%) -0.0000 0.5846 -0.0058 0.0020 -0.4032 0.0073 0.5356 0.0124 0.4562 0.0083 -0.0109 -0.0107 0.0132 -0.0018 -0.0021 7. (1.66001) BD ( 2) C 2 - C 7 ( 51.01%) 0.7142* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 -0.0032 -0.0044 -0.0001 0.2342 0.0011 -0.5256 0.0009 0.8176 0.0002 -0.0048 0.0000 -0.0061 -0.0065 -0.0140 ( 48.99%) 0.6999* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 0.0004 -0.0031 -0.0004 0.2384 0.0005 -0.5196 0.0030 0.8202 -0.0019 0.0099 -0.0115 0.0011 -0.0003 0.0124 8. (1.98068) BD ( 1) C 3 - C 4 ( 50.45%) 0.7103* C 3 s( 35.00%)p 1.86( 64.97%)d 0.00( 0.04%) 0.0001 -0.5915 0.0109 -0.0003 0.3835 0.0334 0.6432 0.0019 0.2962 -0.0069 -0.0110 -0.0049 -0.0117 0.0078 0.0058 ( 49.55%) 0.7039* C 4 s( 34.89%)p 1.87( 65.07%)d 0.00( 0.04%) 0.0000 -0.5906 0.0073 -0.0007 -0.3564 0.0194 -0.6559 -0.0195 -0.3039 -0.0190 -0.0135 -0.0052 -0.0105 0.0061 0.0070 9. (1.67125) BD ( 2) C 3 - C 4 ( 49.99%) 0.7071* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0007 0.0034 0.0006 -0.2455 0.0018 0.5217 -0.0057 -0.8168 0.0034 0.0036 0.0022 0.0073 0.0076 0.0143 ( 50.01%) 0.7072* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0029 0.0007 0.0002 -0.2455 0.0024 0.5161 -0.0061 -0.8203 0.0105 0.0054 -0.0131 -0.0079 -0.0091 -0.0033 10. (1.97253) BD ( 1) C 3 - H 12 ( 61.38%) 0.7834* C 3 s( 30.50%)p 2.28( 69.45%)d 0.00( 0.06%) -0.0002 0.5521 0.0116 -0.0018 -0.4213 -0.0056 0.5416 -0.0245 0.4723 -0.0034 -0.0130 -0.0115 0.0155 -0.0033 -0.0016 ( 38.62%) 0.6215* H 12 s(100.00%) 1.0000 0.0007 11. (1.98319) BD ( 1) C 4 - C 5 ( 50.08%) 0.7077* C 4 s( 34.82%)p 1.87( 65.14%)d 0.00( 0.04%) -0.0000 0.5900 -0.0075 0.0004 0.3956 -0.0181 -0.5341 -0.0278 -0.4565 -0.0122 -0.0110 -0.0108 0.0129 -0.0013 -0.0015 ( 49.92%) 0.7066* C 5 s( 34.85%)p 1.87( 65.11%)d 0.00( 0.04%) -0.0000 0.5903 -0.0072 0.0006 -0.4256 -0.0335 0.5174 -0.0069 0.4483 0.0058 -0.0104 -0.0095 0.0140 -0.0036 -0.0014 12. (1.98456) BD ( 1) C 4 - H 11 ( 62.03%) 0.7876* C 4 s( 30.25%)p 2.30( 69.69%)d 0.00( 0.06%) 0.0003 -0.5499 -0.0117 0.0009 0.8092 -0.0124 0.1287 -0.0010 -0.1593 0.0028 -0.0061 0.0077 0.0007 -0.0189 0.0109 ( 37.97%) 0.6162* H 11 s(100.00%) -1.0000 -0.0012 13. (1.98355) BD ( 1) C 5 - C 6 ( 50.02%) 0.7072* C 5 s( 34.92%)p 1.86( 65.04%)d 0.00( 0.04%) -0.0000 0.5909 -0.0069 0.0007 0.7814 0.0161 0.1105 -0.0237 -0.1626 -0.0196 0.0066 -0.0059 0.0002 0.0152 -0.0097 ( 49.98%) 0.7070* C 6 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) -0.0000 0.5893 -0.0074 0.0004 -0.7820 -0.0147 -0.1391 -0.0291 0.1417 -0.0139 0.0041 -0.0074 0.0004 0.0158 -0.0092 14. (1.66653) BD ( 2) C 5 - C 6 ( 50.08%) 0.7076* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0000 0.0019 -0.0003 -0.0001 0.2424 -0.0036 -0.5150 0.0077 0.8219 -0.0120 -0.0055 0.0132 0.0075 0.0091 0.0026 ( 49.92%) 0.7066* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0027 -0.0005 -0.0000 0.2426 -0.0035 -0.5140 0.0073 0.8225 -0.0116 0.0097 -0.0113 0.0003 -0.0012 0.0113 15. (1.98478) BD ( 1) C 5 - H 10 ( 61.97%) 0.7872* C 5 s( 30.19%)p 2.31( 69.76%)d 0.00( 0.06%) 0.0003 -0.5493 -0.0113 0.0010 0.3843 -0.0059 0.6735 -0.0099 0.3100 -0.0046 -0.0154 -0.0068 -0.0128 0.0088 0.0073 ( 38.03%) 0.6167* H 10 s(100.00%) -1.0000 -0.0013 16. (1.98075) BD ( 1) C 6 - C 7 ( 49.62%) 0.7044* C 6 s( 34.93%)p 1.86( 65.03%)d 0.00( 0.04%) -0.0000 0.5910 -0.0074 0.0007 0.3821 0.0330 0.6473 0.0025 0.2899 -0.0076 0.0119 0.0048 0.0121 -0.0082 -0.0063 ( 50.38%) 0.7098* C 7 s( 34.74%)p 1.88( 65.22%)d 0.00( 0.04%) -0.0001 0.5893 -0.0112 0.0001 -0.3614 0.0205 -0.6521 -0.0199 -0.3084 -0.0195 0.0136 0.0054 0.0102 -0.0055 -0.0067 17. (1.98455) BD ( 1) C 6 - H 9 ( 62.03%) 0.7876* C 6 s( 30.29%)p 2.30( 69.65%)d 0.00( 0.06%) -0.0003 0.5503 0.0117 -0.0009 0.4263 -0.0066 -0.5441 0.0080 -0.4676 0.0071 -0.0135 -0.0120 0.0154 -0.0032 -0.0009 ( 37.97%) 0.6162* H 9 s(100.00%) 1.0000 0.0013 18. (1.97949) BD ( 1) C 7 - H 8 ( 62.85%) 0.7928* C 7 s( 31.03%)p 2.22( 68.91%)d 0.00( 0.06%) -0.0003 0.5569 0.0127 -0.0015 0.8054 -0.0128 0.1291 -0.0180 -0.1525 -0.0030 0.0064 -0.0078 -0.0005 0.0183 -0.0107 ( 37.15%) 0.6095* H 8 s(100.00%) 1.0000 0.0014 19. (1.97702) BD ( 1) C 13 - C 14 ( 51.12%) 0.7150* C 13 s( 34.67%)p 1.88( 65.29%)d 0.00( 0.04%) -0.0002 0.5888 -0.0039 0.0006 -0.7976 -0.0077 0.0815 -0.0014 0.1004 0.0031 -0.0034 -0.0040 -0.0012 0.0160 -0.0097 ( 48.88%) 0.6991* C 14 s( 34.31%)p 1.91( 65.65%)d 0.00( 0.04%) -0.0001 0.5857 -0.0048 0.0020 0.7970 0.0075 -0.1121 -0.0107 -0.0922 0.0081 -0.0040 -0.0050 -0.0011 0.0162 -0.0108 20. (1.97596) BD ( 1) C 13 - C 18 ( 51.18%) 0.7154* C 13 s( 34.99%)p 1.86( 64.98%)d 0.00( 0.04%) -0.0002 0.5915 -0.0029 0.0007 0.4468 0.0061 0.5582 0.0044 -0.3721 -0.0026 0.0114 -0.0089 -0.0113 -0.0030 -0.0043 ( 48.82%) 0.6987* C 18 s( 34.11%)p 1.93( 65.85%)d 0.00( 0.04%) -0.0000 0.5840 -0.0056 0.0021 -0.4265 0.0052 -0.5798 -0.0112 0.3744 0.0105 0.0127 -0.0091 -0.0117 -0.0026 -0.0054 21. (1.65925) BD ( 2) C 13 - C 18 ( 51.08%) 0.7147* C 13 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0001 -0.0033 -0.0059 -0.0000 0.1547 0.0025 0.4617 0.0001 0.8732 -0.0003 0.0038 0.0017 0.0086 -0.0060 -0.0128 ( 48.92%) 0.6994* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0001 -0.0003 -0.0061 -0.0007 0.1550 0.0016 0.4527 -0.0036 0.8778 -0.0020 -0.0087 -0.0139 -0.0041 0.0010 0.0100 22. (1.98058) BD ( 1) C 14 - C 15 ( 50.41%) 0.7100* C 14 s( 34.93%)p 1.86( 65.03%)d 0.00( 0.04%) -0.0001 0.5910 -0.0099 0.0003 -0.3726 -0.0333 0.6605 0.0005 -0.2722 0.0044 -0.0109 0.0043 -0.0109 -0.0088 -0.0067 ( 49.59%) 0.7042* C 15 s( 34.89%)p 1.87( 65.07%)d 0.00( 0.04%) -0.0000 0.5906 -0.0070 0.0007 0.3469 -0.0205 -0.6713 -0.0214 0.2804 0.0154 -0.0134 0.0048 -0.0100 -0.0067 -0.0078 23. (1.66795) BD ( 2) C 14 - C 15 ( 49.76%) 0.7054* C 14 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0019 -0.0023 -0.0004 0.1666 -0.0009 0.4558 -0.0045 0.8741 -0.0042 0.0029 -0.0006 0.0103 -0.0070 -0.0132 ( 50.24%) 0.7088* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0014 -0.0007 -0.0001 0.1645 -0.0015 0.4523 -0.0055 0.8763 -0.0113 0.0052 0.0139 -0.0082 0.0072 0.0038 24. (1.97352) BD ( 1) C 14 - H 23 ( 61.45%) 0.7839* C 14 s( 30.70%)p 2.26( 69.25%)d 0.00( 0.05%) -0.0002 0.5539 0.0110 -0.0018 -0.4436 -0.0069 -0.5850 0.0226 0.3910 -0.0046 0.0146 -0.0099 -0.0137 -0.0038 -0.0049 ( 38.55%) 0.6209* H 23 s(100.00%) 1.0000 0.0006 25. (1.98329) BD ( 1) C 15 - C 16 ( 50.05%) 0.7075* C 15 s( 34.80%)p 1.87( 65.16%)d 0.00( 0.04%) -0.0000 0.5899 -0.0076 0.0004 0.4184 -0.0176 0.5770 0.0285 -0.3773 -0.0114 0.0128 -0.0092 -0.0116 -0.0020 -0.0046 ( 49.95%) 0.7068* C 16 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) -0.0000 0.5904 -0.0072 0.0006 -0.4481 -0.0341 -0.5599 0.0058 0.3680 0.0035 0.0121 -0.0082 -0.0125 -0.0045 -0.0045 26. (1.98465) BD ( 1) C 15 - H 22 ( 62.01%) 0.7875* C 15 s( 30.27%)p 2.30( 69.68%)d 0.00( 0.06%) 0.0003 -0.5500 -0.0115 0.0009 0.8223 -0.0125 -0.1008 0.0008 -0.1014 0.0018 0.0049 0.0049 -0.0001 -0.0197 0.0117 ( 37.99%) 0.6164* H 22 s(100.00%) -1.0000 -0.0013 27. (1.98348) BD ( 1) C 16 - C 17 ( 50.00%) 0.7071* C 16 s( 34.92%)p 1.86( 65.04%)d 0.00( 0.04%) -0.0000 0.5909 -0.0069 0.0007 0.7943 0.0170 -0.0833 0.0256 -0.1064 -0.0161 -0.0055 -0.0038 -0.0006 0.0158 -0.0104 ( 50.00%) 0.7071* C 17 s( 34.71%)p 1.88( 65.25%)d 0.00( 0.04%) -0.0000 0.5891 -0.0075 0.0004 -0.7945 -0.0141 0.1129 0.0300 0.0855 -0.0128 -0.0028 -0.0049 -0.0007 0.0164 -0.0102 28. (1.66536) BD ( 2) C 16 - C 17 ( 49.99%) 0.7071* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0000 0.0026 -0.0004 -0.0001 0.1628 -0.0023 0.4496 -0.0067 0.8780 -0.0127 0.0053 0.0140 -0.0079 0.0072 0.0034 ( 50.01%) 0.7072* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0000 0.0039 -0.0010 -0.0002 0.1611 -0.0023 0.4480 -0.0065 0.8791 -0.0121 -0.0086 -0.0135 -0.0028 0.0001 0.0092 29. (1.98481) BD ( 1) C 16 - H 21 ( 61.96%) 0.7871* C 16 s( 30.17%)p 2.31( 69.77%)d 0.00( 0.06%) -0.0003 0.5491 0.0113 -0.0010 -0.3740 0.0057 0.6901 -0.0102 -0.2856 0.0043 -0.0153 0.0061 -0.0121 -0.0097 -0.0081 ( 38.04%) 0.6168* H 21 s(100.00%) 1.0000 0.0013 30. (1.98043) BD ( 1) C 17 - C 18 ( 49.58%) 0.7041* C 17 s( 34.96%)p 1.86( 65.00%)d 0.00( 0.04%) -0.0000 0.5913 -0.0073 0.0007 0.3725 0.0332 -0.6625 -0.0010 0.2668 -0.0046 -0.0116 0.0043 -0.0112 -0.0090 -0.0073 ( 50.42%) 0.7101* C 18 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.04%) -0.0001 0.5891 -0.0124 0.0002 -0.3517 0.0208 0.6690 0.0222 -0.2828 -0.0168 -0.0134 0.0050 -0.0097 -0.0061 -0.0073 31. (1.98454) BD ( 1) C 17 - H 20 ( 62.02%) 0.7875* C 17 s( 30.28%)p 2.30( 69.66%)d 0.00( 0.06%) -0.0003 0.5501 0.0117 -0.0009 0.4498 -0.0072 0.5884 -0.0084 -0.3847 0.0060 0.0154 -0.0104 -0.0138 -0.0040 -0.0045 ( 37.98%) 0.6163* H 20 s(100.00%) 1.0000 0.0013 32. (1.97588) BD ( 1) C 18 - H 19 ( 62.96%) 0.7935* C 18 s( 31.12%)p 2.21( 68.82%)d 0.00( 0.05%) -0.0003 0.5577 0.0133 -0.0016 0.8179 -0.0132 -0.1003 0.0222 -0.0923 -0.0003 -0.0050 -0.0053 -0.0002 0.0190 -0.0115 ( 37.04%) 0.6086* H 19 s(100.00%) 1.0000 0.0014 33. (1.97710) BD ( 1) C 24 - C 25 ( 51.45%) 0.7173* C 24 s( 34.63%)p 1.89( 65.33%)d 0.00( 0.03%) -0.0001 0.5884 -0.0121 0.0005 0.5770 0.0042 -0.1111 -0.0006 0.5548 0.0166 -0.0033 0.0151 -0.0035 0.0086 0.0046 ( 48.55%) 0.6968* C 25 s( 34.43%)p 1.90( 65.53%)d 0.00( 0.04%) -0.0000 0.5867 -0.0062 0.0017 -0.5927 -0.0164 0.1100 -0.0009 -0.5400 0.0075 -0.0033 0.0164 -0.0036 0.0095 0.0053 34. (1.66654) BD ( 2) C 24 - C 25 ( 51.49%) 0.7176* C 24 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0008 -0.0021 -0.0001 0.0477 -0.0003 0.9875 -0.0101 0.1488 -0.0011 0.0169 0.0028 0.0046 0.0022 0.0012 ( 48.51%) 0.6965* C 25 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0008 -0.0006 -0.0001 0.0477 -0.0005 0.9874 -0.0007 0.1498 -0.0008 -0.0059 -0.0019 -0.0181 -0.0034 -0.0048 35. (1.97327) BD ( 1) C 24 - C 29 ( 50.99%) 0.7140* C 24 s( 34.80%)p 1.87( 65.17%)d 0.00( 0.04%) -0.0002 0.5899 0.0016 0.0005 0.1710 0.0044 0.1100 0.0018 -0.7812 -0.0086 0.0007 -0.0062 -0.0046 0.0019 0.0179 ( 49.01%) 0.7001* C 29 s( 34.61%)p 1.89( 65.35%)d 0.00( 0.04%) 0.0001 0.5883 0.0002 0.0023 -0.2084 -0.0124 -0.1075 -0.0045 0.7735 0.0065 0.0008 -0.0077 -0.0047 0.0023 0.0183 36. (1.98140) BD ( 1) C 25 - C 26 ( 50.31%) 0.7093* C 25 s( 34.54%)p 1.89( 65.42%)d 0.00( 0.04%) -0.0001 0.5876 -0.0103 0.0001 0.7783 0.0225 -0.0052 -0.0050 -0.2170 0.0275 0.0000 -0.0109 -0.0004 0.0159 -0.0057 ( 49.69%) 0.7049* C 26 s( 34.94%)p 1.86( 65.02%)d 0.00( 0.04%) -0.0000 0.5910 -0.0067 0.0009 -0.7681 -0.0048 -0.0012 -0.0049 0.2430 0.0339 -0.0004 -0.0077 -0.0004 0.0173 -0.0073 37. (1.98157) BD ( 1) C 25 - H 34 ( 63.12%) 0.7945* C 25 s( 30.98%)p 2.23( 68.97%)d 0.00( 0.05%) -0.0004 0.5565 0.0120 -0.0014 -0.1981 0.0133 -0.1120 0.0008 0.7985 -0.0101 0.0013 -0.0088 -0.0055 0.0016 0.0208 ( 36.88%) 0.6073* H 34 s(100.00%) 1.0000 0.0032 38. (1.98361) BD ( 1) C 26 - C 27 ( 49.93%) 0.7066* C 26 s( 34.69%)p 1.88( 65.27%)d 0.00( 0.04%) -0.0000 0.5889 -0.0077 0.0004 0.2079 0.0348 0.1071 -0.0003 -0.7725 -0.0087 0.0008 -0.0063 -0.0049 0.0016 0.0184 ( 50.07%) 0.7076* C 27 s( 34.92%)p 1.86( 65.04%)d 0.00( 0.04%) -0.0001 0.5909 -0.0068 0.0007 -0.1738 0.0266 -0.1100 -0.0046 0.7790 0.0223 0.0011 -0.0089 -0.0045 0.0024 0.0171 39. (1.66852) BD ( 2) C 26 - C 27 ( 49.86%) 0.7061* C 26 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0005 -0.0001 -0.0000 0.0462 -0.0006 0.9874 -0.0142 0.1498 -0.0022 -0.0050 -0.0016 -0.0173 -0.0032 -0.0047 ( 50.14%) 0.7081* C 27 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0006 -0.0001 -0.0000 0.0471 -0.0008 0.9872 -0.0150 0.1504 -0.0022 -0.0127 -0.0013 0.0133 0.0009 0.0035 40. (1.98466) BD ( 1) C 26 - H 33 ( 62.10%) 0.7880* C 26 s( 30.33%)p 2.30( 69.61%)d 0.00( 0.06%) -0.0003 0.5506 0.0113 -0.0011 0.6024 -0.0090 -0.1143 0.0018 0.5657 -0.0084 -0.0041 0.0200 -0.0040 0.0108 0.0048 ( 37.90%) 0.6156* H 33 s(100.00%) 1.0000 0.0013 41. (1.98321) BD ( 1) C 27 - C 28 ( 49.84%) 0.7060* C 27 s( 34.82%)p 1.87( 65.14%)d 0.00( 0.04%) -0.0000 0.5901 -0.0073 0.0006 -0.5707 0.0100 0.1127 0.0046 -0.5583 -0.0333 -0.0036 0.0163 -0.0033 0.0106 0.0032 ( 50.16%) 0.7082* C 28 s( 34.75%)p 1.88( 65.21%)d 0.00( 0.04%) -0.0001 0.5895 -0.0076 0.0005 0.5952 0.0340 -0.1073 0.0004 0.5339 -0.0122 -0.0033 0.0163 -0.0037 0.0090 0.0057 42. (1.98470) BD ( 1) C 27 - H 32 ( 62.03%) 0.7876* C 27 s( 30.22%)p 2.31( 69.73%)d 0.00( 0.06%) -0.0003 0.5496 0.0113 -0.0011 0.8003 -0.0117 -0.0016 -0.0000 -0.2381 0.0040 -0.0001 -0.0112 -0.0002 0.0193 -0.0085 ( 37.97%) 0.6162* H 32 s(100.00%) 1.0000 0.0012 43. (1.98038) BD ( 1) C 28 - C 29 ( 49.30%) 0.7021* C 28 s( 34.95%)p 1.86( 65.01%)d 0.00( 0.04%) -0.0000 0.5912 -0.0073 0.0007 -0.7765 -0.0225 0.0038 0.0043 0.2145 -0.0249 -0.0001 -0.0104 -0.0005 0.0161 -0.0057 ( 50.70%) 0.7121* C 29 s( 34.94%)p 1.86( 65.02%)d 0.00( 0.04%) -0.0001 0.5909 -0.0155 0.0003 0.7682 0.0100 -0.0006 0.0047 -0.2420 -0.0389 -0.0004 -0.0071 -0.0003 0.0163 -0.0073 44. (1.67862) BD ( 2) C 28 - C 29 ( 49.73%) 0.7052* C 28 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0005 0.0002 -0.0001 0.0454 -0.0004 0.9876 -0.0122 0.1483 -0.0021 -0.0138 -0.0014 0.0130 0.0006 0.0034 ( 50.27%) 0.7090* C 29 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0039 0.0039 0.0005 0.0439 0.0009 0.9879 -0.0174 0.1461 -0.0016 0.0184 0.0032 0.0043 0.0022 0.0013 45. (1.98420) BD ( 1) C 28 - H 31 ( 62.15%) 0.7884* C 28 s( 30.25%)p 2.30( 69.70%)d 0.00( 0.06%) 0.0003 -0.5499 -0.0117 0.0010 -0.1967 0.0013 -0.1119 0.0018 0.8035 -0.0120 -0.0012 0.0092 0.0056 -0.0014 -0.0212 ( 37.85%) 0.6152* H 31 s(100.00%) -1.0000 -0.0012 46. (1.98098) BD ( 1) C 29 - H 30 ( 63.14%) 0.7946* C 29 s( 30.39%)p 2.29( 69.55%)d 0.00( 0.06%) 0.0003 -0.5512 -0.0119 0.0019 0.6025 -0.0174 -0.1081 0.0058 0.5661 0.0068 0.0041 -0.0193 0.0042 -0.0114 -0.0045 ( 36.86%) 0.6071* H 30 s(100.00%) -1.0000 -0.0021 47. (1.99868) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 48. (1.99898) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0001 0.0000 -0.0002 0.0000 -0.0002 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 49. (1.99905) CR ( 1) C 3 s(100.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 -0.0000 0.0000 -0.0000 0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 50. (1.99914) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 51. (1.99915) CR ( 1) C 5 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 52. (1.99915) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0001 -0.0000 -0.0002 0.0000 -0.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 53. (1.99906) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 54. (1.99898) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 -0.0001 0.0000 0.0002 -0.0000 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 55. (1.99905) CR ( 1) C 14 s(100.00%) 1.0000 0.0002 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 56. (1.99915) CR ( 1) C 15 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 57. (1.99915) CR ( 1) C 16 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 58. (1.99914) 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 59. (1.99906) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 60. (1.99903) CR ( 1) C 24 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 -0.0000 0.0000 0.0001 0.0000 -0.0000 0.0000 -0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 61. (1.99904) CR ( 1) C 25 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 -0.0000 -0.0000 0.0000 -0.0001 -0.0000 0.0003 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 62. (1.99915) 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 63. (1.99915) CR ( 1) C 27 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 64. (1.99912) CR ( 1) C 28 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 65. (1.99905) CR ( 1) C 29 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 -0.0000 -0.0001 0.0000 0.0001 -0.0000 -0.0003 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 66. (2.00000) CR ( 1)Cl 35 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 67. (1.99979) CR ( 2)Cl 35 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0004 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 68. (1.99999) CR ( 3)Cl 35 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0000 0.0000 0.0000 0.0000 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 69. (1.99999) CR ( 4)Cl 35 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 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 70. (1.99990) CR ( 5)Cl 35 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 71. (1.99159) LP ( 1)Cl 35 s( 80.88%)p 0.24( 19.11%)d 0.00( 0.01%) 0.0000 -0.0002 0.8993 0.0107 -0.0002 -0.0000 -0.1270 -0.0014 -0.0000 0.0117 0.0005 0.0002 0.4179 -0.0128 -0.0001 0.0025 -0.0000 0.0008 -0.0100 72. (1.96491) LP ( 2)Cl 35 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.01%) 0.0000 0.0000 0.0045 0.0003 -0.0001 0.0000 -0.1316 -0.0023 0.0000 -0.9909 -0.0128 0.0000 -0.0219 -0.0005 -0.0028 0.0016 0.0116 -0.0001 0.0003 73. (1.95390) LP ( 3)Cl 35 s( 0.91%)p99.99( 99.07%)d 0.02( 0.02%) 0.0000 -0.0000 0.0953 0.0038 0.0006 -0.0000 0.9817 0.0161 0.0000 -0.1321 -0.0024 0.0000 0.0968 0.0007 -0.0006 -0.0122 0.0017 0.0003 -0.0018 74. (0.00825) RY*( 1) C 1 s( 0.14%)p99.99( 96.12%)d26.16( 3.74%) -0.0000 0.0049 0.0362 0.0099 0.0054 0.9134 0.0004 0.0363 -0.0093 -0.3542 0.0045 -0.1730 0.0018 -0.0729 0.0462 75. (0.00686) RY*( 2) C 1 s( 1.53%)p63.38( 97.03%)d 0.94( 1.44%) -0.0000 0.0161 0.1225 0.0060 0.0040 -0.3717 -0.0013 0.1358 -0.0149 -0.9019 0.0071 -0.0139 -0.0317 -0.0428 0.1064 76. (0.00494) RY*( 3) C 1 s( 0.03%)p99.99( 87.41%)d99.99( 12.55%) 0.0000 0.0031 0.0182 0.0019 0.0016 -0.0187 0.0239 -0.9239 0.0008 -0.1398 -0.0055 0.0039 0.3538 0.0043 0.0163 77. (0.00123) RY*( 4) C 1 s( 17.62%)p 0.09( 1.62%)d 4.58( 80.76%) -0.0000 -0.0055 0.4197 -0.0004 -0.0017 0.0730 0.0001 -0.0078 -0.0406 0.0959 -0.0360 0.3354 -0.0434 0.3394 0.7594 78. (0.00060) RY*( 5) C 1 s( 0.08%)p17.90( 1.42%)d99.99( 98.50%) 0.0000 -0.0019 0.0273 0.0068 -0.0190 -0.1034 -0.0065 0.0208 -0.0103 0.0508 -0.3339 -0.8047 0.0605 0.4538 0.1283 79. (0.00055) RY*( 6) C 1 s( 0.03%)p 7.97( 0.25%)d99.99( 99.72%) 0.0000 -0.0004 0.0177 0.0007 -0.0083 -0.0238 0.0193 -0.0372 -0.0023 0.0094 0.9290 -0.2351 -0.0838 0.2678 0.0143 80. (0.00036) RY*( 7) C 1 s( 33.16%)p 0.14( 4.62%)d 1.88( 62.23%) 0.0000 0.0026 0.5685 0.0916 -0.0066 0.0339 -0.0056 -0.2112 0.0076 -0.0174 -0.1110 0.0618 -0.5689 0.2238 -0.4821 81. (0.00033) RY*( 8) C 1 s( 23.80%)p 0.34( 8.01%)d 2.87( 68.19%) 0.0000 0.0012 0.4832 0.0667 -0.0044 0.0233 0.0051 0.2809 0.0048 0.0254 0.0519 0.0898 0.7325 0.1534 -0.3333 82. (0.00017) RY*( 9) C 1 s( 24.26%)p 0.16( 3.82%)d 2.96( 71.92%) -0.0000 -0.0034 0.4924 -0.0107 0.0113 -0.0935 0.0017 -0.0273 -0.0182 0.1680 0.0927 -0.3775 -0.0304 -0.7240 0.2074 83. (0.00002) RY*(10) C 1 s( 99.34%)p 0.00( 0.03%)d 0.01( 0.64%) 84. (0.00537) RY*( 1) C 2 s( 1.91%)p48.35( 92.33%)d 3.02( 5.76%) 0.0000 0.0132 0.1373 -0.0076 0.0104 0.2608 0.0162 0.8126 0.0068 0.4411 -0.1742 -0.1235 -0.0395 0.0976 0.0306 85. (0.00460) RY*( 2) C 2 s( 0.01%)p99.99( 96.37%)d99.99( 3.62%) 0.0000 -0.0015 0.0065 0.0080 0.0053 -0.9122 -0.0058 0.1120 -0.0048 0.3449 -0.0643 -0.0046 0.0783 -0.1587 0.0271 86. (0.00303) RY*( 3) C 2 s( 0.02%)p99.99( 96.71%)d99.99( 3.27%) -0.0000 -0.0057 -0.0026 0.0133 -0.0006 0.2299 -0.0081 -0.5072 -0.0015 0.8105 0.0547 0.0521 0.0630 0.1086 0.1061 87. (0.00114) RY*( 4) C 2 s( 97.60%)p 0.02( 1.87%)d 0.01( 0.53%) 0.0000 -0.0007 0.9879 0.0124 -0.0026 -0.0334 -0.0094 -0.1195 -0.0004 -0.0564 0.0434 -0.0337 -0.0054 -0.0009 -0.0475 88. (0.00068) RY*( 5) C 2 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 0.0000 -0.0007 0.0069 -0.0012 -0.0019 0.0181 0.0050 -0.0302 -0.0105 0.0575 -0.4565 0.5670 -0.0354 0.0351 -0.6803 89. (0.00020) RY*( 6) C 2 s( 0.72%)p 3.59( 2.60%)d99.99( 96.67%) 0.0000 0.0039 0.0492 0.0693 -0.0148 0.1178 0.0034 -0.0656 0.0114 -0.0865 -0.6310 0.1514 0.3718 -0.3849 0.5093 90. (0.00017) RY*( 7) C 2 s( 0.07%)p50.19( 3.74%)d99.99( 96.18%) -0.0000 -0.0014 0.0273 0.0006 0.0112 -0.1396 -0.0057 0.0720 0.0074 -0.1119 0.0231 0.3865 0.2951 0.7906 0.3158 91. (0.00008) RY*( 8) C 2 s( 2.67%)p 1.92( 5.11%)d34.58( 92.22%) 92. (0.00006) RY*( 9) C 2 s( 27.04%)p 0.03( 0.85%)d 2.67( 72.10%) 93. (0.00002) RY*(10) C 2 s( 69.99%)p 0.00( 0.05%)d 0.43( 29.96%) 94. (0.00477) RY*( 1) C 3 s( 0.01%)p99.99( 93.41%)d99.99( 6.58%) 0.0000 -0.0049 0.0097 -0.0019 -0.0092 -0.4324 0.0233 0.6466 0.0143 0.5729 0.1950 0.1028 -0.0954 0.0608 -0.0665 95. (0.00279) RY*( 2) C 3 s( 1.28%)p75.36( 96.60%)d 1.65( 2.11%) -0.0000 -0.0177 0.1101 0.0196 0.0264 -0.8612 0.0080 -0.4497 -0.0016 -0.1464 -0.0212 -0.0710 -0.0668 0.1057 0.0007 96. (0.00074) RY*( 3) C 3 s( 3.13%)p19.52( 60.99%)d11.48( 35.89%) -0.0000 -0.0061 0.1752 0.0226 0.0044 0.1446 -0.0127 -0.4481 0.0028 0.6229 -0.2233 0.4021 0.2224 0.3120 0.0228 97. (0.00052) RY*( 4) C 3 s( 10.57%)p 2.51( 26.53%)d 5.95( 62.90%) -0.0000 -0.0028 0.3239 0.0282 -0.0007 0.1364 -0.0061 -0.2771 -0.0090 0.4120 0.1747 -0.5492 -0.3334 -0.3830 -0.1975 98. (0.00037) RY*( 5) C 3 s( 80.58%)p 0.13( 10.82%)d 0.11( 8.60%) 0.0000 0.0062 0.8955 0.0616 0.0005 0.0421 -0.0154 0.2374 -0.0025 -0.2233 0.0058 -0.0157 0.1331 0.1747 0.1936 99. (0.00009) RY*( 6) C 3 s( 2.67%)p 0.63( 1.68%)d35.76( 95.65%) 100. (0.00006) RY*( 7) C 3 s( 6.14%)p 0.59( 3.60%)d14.71( 90.26%) 101. (0.00004) RY*( 8) C 3 s( 44.98%)p 0.02( 0.77%)d 1.21( 54.26%) 102. (0.00002) RY*( 9) C 3 s( 49.06%)p 0.03( 1.38%)d 1.01( 49.56%) 103. (0.00002) RY*(10) C 3 s( 1.63%)p 2.66( 4.34%)d57.54( 94.03%) 104. (0.00487) RY*( 1) C 4 s( 0.37%)p99.99( 92.78%)d18.31( 6.85%) -0.0000 -0.0140 0.0586 0.0105 -0.0287 -0.9382 -0.0058 -0.1117 0.0055 0.1849 -0.0531 0.0486 0.1091 -0.2168 0.0664 105. (0.00270) RY*( 2) C 4 s( 0.23%)p99.99( 98.10%)d 7.37( 1.68%) -0.0000 -0.0021 0.0473 0.0059 -0.0013 -0.0035 0.0314 -0.8283 0.0194 -0.5418 0.1046 0.0699 -0.0076 -0.0256 -0.0151 106. (0.00062) RY*( 3) C 4 s( 0.10%)p50.77( 4.92%)d99.99( 94.99%) 0.0000 0.0002 0.0310 0.0025 0.0029 -0.0484 -0.0039 0.1158 0.0062 -0.1826 -0.1828 -0.1511 -0.4192 -0.4225 -0.7344 107. (0.00038) RY*( 4) C 4 s( 1.09%)p76.58( 83.85%)d13.75( 15.05%) 0.0000 0.0007 0.1036 -0.0146 0.0002 -0.2014 0.0059 0.4882 -0.0068 -0.7480 0.1468 -0.2449 0.0436 0.0192 0.2583 108. (0.00024) RY*( 5) C 4 s( 94.70%)p 0.01( 1.19%)d 0.04( 4.11%) 0.0000 0.0019 0.9699 0.0791 0.0188 0.0351 0.0027 -0.0245 -0.0025 0.0983 -0.0656 -0.0402 -0.0619 0.1745 -0.0298 109. (0.00009) RY*( 6) C 4 s( 0.90%)p 2.11( 1.90%)d99.99( 97.20%) 110. (0.00004) RY*( 7) C 4 s( 49.99%)p 0.01( 0.25%)d 1.00( 49.76%) 111. (0.00001) RY*( 8) C 4 s( 34.92%)p 0.11( 3.79%)d 1.75( 61.28%) 112. (0.00001) RY*( 9) C 4 s( 16.57%)p 0.29( 4.84%)d 4.74( 78.59%) 113. (0.00000) RY*(10) C 4 s( 1.16%)p 7.35( 8.51%)d78.04( 90.33%) 114. (0.00456) RY*( 1) C 5 s( 0.42%)p99.99( 92.15%)d17.75( 7.43%) -0.0000 -0.0135 0.0623 0.0113 -0.0135 -0.4416 -0.0238 -0.7752 -0.0107 -0.3531 -0.1731 -0.1381 -0.0657 0.1427 0.0249 115. (0.00253) RY*( 2) C 5 s( 0.00%)p 1.00( 98.32%)d 0.02( 1.68%) -0.0000 0.0001 0.0004 -0.0001 0.0324 -0.8459 -0.0110 0.2858 -0.0166 0.4295 0.0713 0.0177 -0.0592 0.0805 -0.0377 116. (0.00059) RY*( 3) C 5 s( 0.01%)p 1.00( 0.08%)d99.99( 99.91%) 0.0000 -0.0000 0.0087 0.0037 0.0025 -0.0098 -0.0047 0.0145 0.0077 -0.0205 0.5101 -0.6026 0.0109 -0.0721 0.6086 117. (0.00039) RY*( 4) C 5 s( 0.01%)p 1.00( 89.65%)d 0.12( 10.34%) -0.0000 -0.0001 -0.0029 0.0065 0.0022 0.2312 -0.0047 -0.4859 0.0074 0.7790 0.0012 0.1301 0.1522 0.1690 0.1865 118. (0.00020) RY*( 5) C 5 s( 95.25%)p 0.00( 0.04%)d 0.05( 4.71%) 0.0000 0.0028 0.9687 0.1188 0.0088 0.0037 0.0153 0.0038 0.0074 0.0053 0.1056 0.1385 -0.0080 -0.1279 0.0192 119. (0.00009) RY*( 6) C 5 s( 0.00%)p 1.00( 1.73%)d56.96( 98.27%) 120. (0.00004) RY*( 7) C 5 s( 55.97%)p 0.00( 0.10%)d 0.78( 43.93%) 121. (0.00001) RY*( 8) C 5 s( 22.96%)p 0.18( 4.16%)d 3.17( 72.89%) 122. (0.00001) RY*( 9) C 5 s( 1.80%)p 4.79( 8.65%)d49.63( 89.55%) 123. (0.00001) RY*(10) C 5 s( 23.63%)p 0.22( 5.25%)d 3.01( 71.12%) 124. (0.00485) RY*( 1) C 6 s( 0.52%)p99.99( 92.53%)d13.36( 6.95%) -0.0000 -0.0139 0.0697 0.0122 0.0150 0.4907 -0.0193 -0.6217 -0.0166 -0.5451 0.2028 0.1015 -0.1010 0.0667 -0.0582 125. (0.00268) RY*( 2) C 6 s( 0.15%)p99.99( 98.35%)d10.34( 1.50%) -0.0000 -0.0010 0.0381 0.0014 0.0310 -0.8204 0.0211 -0.5442 0.0039 -0.1132 0.0299 0.0535 0.0435 -0.0958 0.0144 126. (0.00059) RY*( 3) C 6 s( 0.03%)p51.00( 1.75%)d99.99( 98.22%) -0.0000 0.0000 0.0180 0.0045 -0.0030 -0.0346 0.0059 0.0715 -0.0088 -0.1052 0.2747 -0.6942 -0.4008 -0.4869 -0.1646 127. (0.00039) RY*( 4) C 6 s( 1.18%)p73.46( 86.71%)d10.26( 12.11%) 0.0000 0.0005 0.1086 0.0021 -0.0023 -0.2225 0.0052 0.4940 -0.0041 -0.7573 -0.1896 0.1618 -0.0254 0.0208 -0.2406 128. (0.00024) RY*( 5) C 6 s( 93.96%)p 0.01( 1.17%)d 0.05( 4.87%) 0.0000 0.0022 0.9664 0.0759 -0.0081 0.0294 0.0131 -0.0259 0.0119 0.0989 -0.1471 -0.1259 0.0141 0.0667 0.0809 129. (0.00009) RY*( 6) C 6 s( 1.39%)p 1.19( 1.66%)d69.52( 96.95%) 130. (0.00004) RY*( 7) C 6 s( 53.11%)p 0.01( 0.32%)d 0.88( 46.57%) 131. (0.00001) RY*( 8) C 6 s( 33.61%)p 0.04( 1.46%)d 1.93( 64.93%) 132. (0.00001) RY*( 9) C 6 s( 8.35%)p 0.87( 7.26%)d10.10( 84.39%) 133. (0.00000) RY*(10) C 6 s( 7.73%)p 1.15( 8.92%)d10.78( 83.35%) 134. (0.00450) RY*( 1) C 7 s( 0.06%)p99.99( 93.03%)d99.99( 6.91%) -0.0000 -0.0082 0.0223 0.0044 0.0255 0.9267 0.0140 0.0820 0.0002 -0.2530 -0.0648 0.0395 0.1104 -0.2151 0.0698 135. (0.00242) RY*( 2) C 7 s( 0.98%)p98.28( 96.49%)d 2.57( 2.53%) -0.0000 -0.0156 0.0967 0.0150 -0.0129 -0.0450 0.0178 -0.8631 0.0176 -0.4660 -0.1221 -0.0802 -0.0128 0.0577 0.0207 136. (0.00071) RY*( 3) C 7 s( 1.50%)p34.66( 52.08%)d30.89( 46.42%) 0.0000 -0.0012 0.1200 0.0250 -0.0040 0.1886 0.0004 -0.3286 -0.0066 0.6142 0.1902 -0.0121 0.2773 0.2365 0.5431 137. (0.00053) RY*( 4) C 7 s( 7.59%)p 4.98( 37.77%)d 7.20( 54.65%) 0.0000 -0.0000 0.2732 0.0351 -0.0024 0.1486 -0.0089 -0.2675 0.0055 0.5329 -0.1108 -0.1562 -0.3061 -0.3816 -0.5201 138. (0.00034) RY*( 5) C 7 s( 87.22%)p 0.09( 7.90%)d 0.06( 4.88%) 0.0000 0.0053 0.9313 0.0692 -0.0140 -0.0776 -0.0114 0.2202 -0.0000 -0.1555 -0.1353 0.0241 0.0730 0.1356 0.0785 139. (0.00009) RY*( 6) C 7 s( 2.24%)p 0.88( 1.98%)d42.82( 95.79%) 140. (0.00004) RY*( 7) C 7 s( 1.83%)p 2.35( 4.31%)d51.17( 93.85%) 141. (0.00004) RY*( 8) C 7 s( 57.97%)p 0.00( 0.16%)d 0.72( 41.87%) 142. (0.00001) RY*( 9) C 7 s( 34.27%)p 0.05( 1.84%)d 1.86( 63.89%) 143. (0.00002) RY*(10) C 7 s( 6.38%)p 0.71( 4.56%)d13.95( 89.06%) 144. (0.00109) RY*( 1) H 8 s(100.00%) -0.0014 1.0000 145. (0.00079) RY*( 1) H 9 s(100.00%) -0.0013 1.0000 146. (0.00078) RY*( 1) H 10 s(100.00%) -0.0013 1.0000 147. (0.00079) RY*( 1) H 11 s(100.00%) -0.0012 1.0000 148. (0.00117) RY*( 1) H 12 s(100.00%) -0.0007 1.0000 149. (0.00535) RY*( 1) C 13 s( 1.89%)p48.91( 92.33%)d 3.06( 5.78%) -0.0000 0.0128 0.1366 -0.0078 0.0106 0.1870 -0.0147 -0.8500 0.0066 0.4067 0.1898 -0.1075 0.0343 0.0920 0.0239 150. (0.00459) RY*( 2) C 13 s( 0.05%)p99.99( 95.79%)d79.79( 4.15%) -0.0000 0.0035 0.0214 -0.0072 -0.0041 0.9541 -0.0072 0.1426 0.0026 -0.1650 -0.0593 0.0079 0.0663 0.1830 -0.0092 151. (0.00296) RY*( 3) C 13 s( 0.03%)p99.99( 97.38%)d89.61( 2.59%) 0.0000 -0.0062 -0.0068 0.0143 -0.0016 0.0785 0.0078 0.4333 -0.0010 0.8831 -0.0320 0.0428 -0.0854 0.0750 0.1005 152. (0.00113) RY*( 4) C 13 s( 97.19%)p 0.02( 1.89%)d 0.01( 0.92%) 0.0000 -0.0009 0.9858 0.0127 -0.0026 -0.0560 0.0096 0.1174 0.0021 -0.0428 -0.0684 -0.0466 0.0013 0.0247 -0.0418 153. (0.00068) RY*( 5) C 13 s( 0.14%)p 2.83( 0.40%)d99.99( 99.46%) 0.0000 -0.0004 0.0374 -0.0048 -0.0016 0.0149 -0.0044 0.0292 -0.0108 0.0530 0.4199 0.6763 0.1757 -0.0431 -0.5729 154. (0.00019) RY*( 6) C 13 s( 1.38%)p 1.65( 2.28%)d69.99( 96.35%) 0.0000 0.0052 0.0750 0.0901 -0.0112 0.0796 -0.0030 0.0579 0.0119 -0.1131 0.5980 0.2250 -0.3872 -0.2134 0.5998 155. (0.00017) RY*( 7) C 13 s( 0.02%)p99.99( 3.84%)d99.99( 96.14%) 0.0000 0.0021 0.0081 0.0090 -0.0143 0.1517 -0.0071 0.0900 -0.0049 0.0838 0.2020 -0.4126 0.2592 -0.8063 -0.1818 156. (0.00008) RY*( 8) C 13 s( 2.00%)p 2.65( 5.29%)d46.39( 92.71%) 157. (0.00006) RY*( 9) C 13 s( 27.89%)p 0.03( 0.83%)d 2.56( 71.28%) 158. (0.00002) RY*(10) C 13 s( 69.47%)p 0.00( 0.06%)d 0.44( 30.47%) 159. (0.00473) RY*( 1) C 14 s( 0.02%)p99.99( 93.41%)d99.99( 6.57%) 0.0000 -0.0057 0.0124 -0.0008 -0.0097 -0.4695 -0.0236 -0.6979 0.0123 0.4751 -0.2091 0.0956 0.0817 0.0696 -0.0366 160. (0.00270) RY*( 2) C 14 s( 1.59%)p60.66( 96.16%)d 1.42( 2.25%) -0.0000 -0.0179 0.1227 0.0218 0.0262 -0.8495 -0.0062 0.4590 -0.0006 -0.1692 0.0332 -0.0592 0.0571 0.1210 0.0013 161. (0.00072) RY*( 3) C 14 s( 0.54%)p99.99( 56.60%)d78.82( 42.86%) -0.0000 -0.0041 0.0729 0.0102 0.0026 0.0809 0.0085 0.3789 0.0054 0.6448 0.2350 0.5036 -0.2361 0.2486 0.0468 162. (0.00050) RY*( 4) C 14 s( 2.82%)p13.34( 37.59%)d21.14( 59.59%) -0.0000 -0.0024 0.1676 0.0104 -0.0004 0.0920 0.0026 0.3007 -0.0075 0.5263 -0.1486 -0.5089 0.3847 -0.3177 -0.2566 163. (0.00036) RY*( 5) C 14 s( 92.58%)p 0.04( 3.74%)d 0.04( 3.68%) -0.0000 0.0046 0.9595 0.0719 0.0014 0.0940 0.0161 -0.1384 -0.0037 -0.0956 0.0279 -0.0538 -0.1242 0.0899 0.0981 164. (0.00009) RY*( 6) C 14 s( 2.79%)p 0.67( 1.88%)d34.14( 95.33%) 165. (0.00004) RY*( 7) C 14 s( 43.06%)p 0.03( 1.22%)d 1.29( 55.72%) 166. (0.00003) RY*( 8) C 14 s( 12.37%)p 0.28( 3.50%)d 6.80( 84.12%) 167. (0.00004) RY*( 9) C 14 s( 0.60%)p 9.09( 5.41%)d99.99( 94.00%) 168. (0.00001) RY*(10) C 14 s( 43.69%)p 0.01( 0.60%)d 1.28( 55.71%) 169. (0.00486) RY*( 1) C 15 s( 0.41%)p99.99( 92.62%)d16.95( 6.97%) -0.0000 -0.0140 0.0617 0.0106 -0.0291 -0.9508 0.0045 0.0917 0.0036 0.1139 0.0495 0.0278 -0.0951 -0.2322 0.0590 170. (0.00269) RY*( 2) C 15 s( 0.22%)p99.99( 98.12%)d 7.62( 1.66%) -0.0000 -0.0020 0.0463 0.0062 -0.0020 0.0316 -0.0328 0.8715 0.0169 -0.4683 -0.1115 0.0596 0.0055 -0.0235 -0.0085 171. (0.00061) RY*( 3) C 15 s( 0.09%)p41.47( 3.73%)d99.99( 96.18%) 0.0000 0.0002 0.0300 0.0010 0.0021 -0.0262 0.0035 -0.0888 0.0069 -0.1694 0.1433 -0.0771 0.5650 -0.3868 -0.6830 172. (0.00038) RY*( 4) C 15 s( 1.66%)p50.66( 84.32%)d 8.42( 14.01%) 0.0000 0.0006 0.1290 -0.0024 0.0014 -0.1328 -0.0050 -0.4268 -0.0073 -0.8021 -0.1278 -0.2833 -0.0703 0.0325 0.1937 173. (0.00024) RY*( 5) C 15 s( 94.02%)p 0.02( 1.70%)d 0.05( 4.28%) 0.0000 0.0018 0.9666 0.0762 0.0189 0.0329 -0.0021 0.0278 -0.0010 0.1218 0.0808 -0.0139 0.0512 0.1798 -0.0335 174. (0.00009) RY*( 6) C 15 s( 0.90%)p 2.07( 1.85%)d99.99( 97.25%) 175. (0.00004) RY*( 7) C 15 s( 49.14%)p 0.01( 0.35%)d 1.03( 50.51%) 176. (0.00001) RY*( 8) C 15 s( 40.67%)p 0.02( 0.79%)d 1.44( 58.54%) 177. (0.00001) RY*( 9) C 15 s( 12.67%)p 0.54( 6.83%)d 6.35( 80.50%) 178. (0.00000) RY*(10) C 15 s( 0.27%)p36.46( 9.80%)d99.99( 89.93%) 179. (0.00456) RY*( 1) C 16 s( 0.42%)p99.99( 92.13%)d17.90( 7.45%) -0.0000 -0.0135 0.0620 0.0114 -0.0132 -0.4288 0.0244 0.7939 -0.0097 -0.3262 0.1844 -0.1164 0.0628 0.1508 0.0162 180. (0.00254) RY*( 2) C 16 s( 0.00%)p 1.00( 98.33%)d 0.02( 1.67%) -0.0000 0.0000 0.0003 -0.0001 -0.0333 0.8719 -0.0129 0.3349 0.0129 -0.3308 0.0733 -0.0208 -0.0512 -0.0868 0.0268 181. (0.00059) RY*( 3) C 16 s( 0.00%)p 1.00( 0.23%)d99.99( 99.76%) 0.0000 0.0001 0.0048 0.0009 0.0016 -0.0099 0.0041 -0.0230 0.0080 -0.0403 -0.4484 -0.7248 -0.1367 -0.0045 0.5026 182. (0.00039) RY*( 4) C 16 s( 0.01%)p 1.00( 89.47%)d 0.12( 10.52%) 0.0000 0.0002 0.0073 -0.0055 -0.0016 -0.1523 -0.0042 -0.4238 -0.0080 -0.8318 -0.0012 -0.1054 0.1924 -0.1435 -0.1910 183. (0.00020) RY*( 5) C 16 s( 95.33%)p 0.00( 0.05%)d 0.05( 4.63%) 0.0000 0.0028 0.9691 0.1190 0.0086 0.0031 -0.0155 -0.0025 0.0069 0.0097 -0.1224 0.1094 0.0055 -0.1329 0.0401 184. (0.00009) RY*( 6) C 16 s( 0.01%)p 1.00( 1.71%)d57.33( 98.28%) 185. (0.00004) RY*( 7) C 16 s( 55.81%)p 0.00( 0.10%)d 0.79( 44.09%) 186. (0.00000) RY*( 8) C 16 s( 21.67%)p 0.23( 4.98%)d 3.38( 73.35%) 187. (0.00001) RY*( 9) C 16 s( 7.06%)p 1.09( 7.71%)d12.08( 85.23%) 188. (0.00000) RY*(10) C 16 s( 19.74%)p 0.27( 5.41%)d 3.79( 74.85%) 189. (0.00491) RY*( 1) C 17 s( 0.53%)p99.99( 92.58%)d13.09( 6.89%) -0.0000 -0.0139 0.0701 0.0124 0.0159 0.5214 0.0208 0.6672 -0.0134 -0.4560 -0.2149 0.0930 0.0857 0.0755 -0.0320 190. (0.00267) RY*( 2) C 17 s( 0.15%)p99.99( 98.32%)d 9.90( 1.53%) -0.0000 -0.0014 0.0393 0.0014 0.0308 -0.8202 -0.0206 0.5358 0.0048 -0.1481 -0.0341 0.0436 -0.0389 -0.1023 0.0161 191. (0.00059) RY*( 3) C 17 s( 0.03%)p99.99( 2.80%)d99.99( 97.17%) 0.0000 0.0001 0.0161 -0.0004 -0.0021 -0.0311 -0.0054 -0.0801 -0.0096 -0.1433 -0.2600 -0.7293 0.4302 -0.3772 -0.2119 192. (0.00040) RY*( 4) C 17 s( 2.06%)p41.28( 84.94%)d 6.32( 13.00%) -0.0000 0.0008 0.1432 -0.0075 -0.0018 -0.1441 -0.0056 -0.4397 -0.0038 -0.7970 0.1861 0.2222 0.0605 0.0389 -0.2020 193. (0.00024) RY*( 5) C 17 s( 93.02%)p 0.02( 1.93%)d 0.05( 5.06%) 0.0000 0.0022 0.9615 0.0756 -0.0088 0.0255 -0.0138 0.0338 0.0104 0.1308 0.1516 -0.1318 -0.0219 0.0667 0.0724 194. (0.00009) RY*( 6) C 17 s( 1.47%)p 1.18( 1.73%)d65.64( 96.79%) 195. (0.00004) RY*( 7) C 17 s( 51.76%)p 0.01( 0.28%)d 0.93( 47.95%) 196. (0.00001) RY*( 8) C 17 s( 28.07%)p 0.11( 3.16%)d 2.45( 68.77%) 197. (0.00001) RY*( 9) C 17 s( 9.83%)p 0.73( 7.22%)d 8.43( 82.94%) 198. (0.00000) RY*(10) C 17 s( 13.12%)p 0.55( 7.17%)d 6.08( 79.72%) 199. (0.00450) RY*( 1) C 18 s( 0.08%)p99.99( 93.07%)d84.90( 6.85%) 0.0000 -0.0064 0.0273 0.0042 0.0249 0.9473 -0.0150 -0.0275 0.0013 -0.1781 0.0603 0.0165 -0.0915 -0.2296 0.0589 200. (0.00247) RY*( 2) C 18 s( 1.21%)p79.58( 96.40%)d 1.97( 2.39%) -0.0000 -0.0178 0.1078 0.0130 -0.0161 -0.0451 -0.0185 0.8910 0.0161 -0.4089 0.1260 -0.0601 0.0132 0.0640 0.0115 201. (0.00073) RY*( 3) C 18 s( 6.90%)p 7.40( 51.07%)d 6.09( 42.03%) -0.0000 -0.0031 0.2607 0.0329 -0.0070 0.1166 0.0044 0.2698 -0.0059 0.6513 -0.1108 -0.0448 -0.3893 0.2143 0.4566 202. (0.00054) RY*( 4) C 18 s( 24.40%)p 0.91( 22.21%)d 2.19( 53.40%) -0.0000 -0.0002 0.4919 0.0448 -0.0072 0.0570 0.0135 0.1477 0.0079 0.4436 0.1360 -0.0497 0.3865 -0.3217 -0.5101 203. (0.00036) RY*( 5) C 18 s( 63.41%)p 0.40( 25.27%)d 0.18( 11.32%) -0.0000 0.0075 0.7951 0.0436 -0.0104 -0.0992 0.0094 -0.3037 0.0017 -0.3879 0.1511 0.1317 -0.1655 0.1699 0.1296 204. (0.00009) RY*( 6) C 18 s( 2.05%)p 0.92( 1.87%)d46.98( 96.08%) 205. (0.00005) RY*( 7) C 18 s( 8.94%)p 0.33( 2.99%)d 9.85( 88.07%) 206. (0.00004) RY*( 8) C 18 s( 48.77%)p 0.01( 0.39%)d 1.04( 50.84%) 207. (0.00003) RY*( 9) C 18 s( 6.82%)p 0.92( 6.30%)d12.73( 86.88%) 208. (0.00001) RY*(10) C 18 s( 37.47%)p 0.01( 0.56%)d 1.65( 61.98%) 209. (0.00113) RY*( 1) H 19 s(100.00%) -0.0014 1.0000 210. (0.00079) RY*( 1) H 20 s(100.00%) -0.0013 1.0000 211. (0.00078) RY*( 1) H 21 s(100.00%) -0.0013 1.0000 212. (0.00079) RY*( 1) H 22 s(100.00%) -0.0013 1.0000 213. (0.00107) RY*( 1) H 23 s(100.00%) -0.0006 1.0000 214. (0.00550) RY*( 1) C 24 s( 5.14%)p17.54( 90.12%)d 0.92( 4.74%) -0.0000 0.0053 0.2266 -0.0043 -0.0094 -0.7315 0.0012 -0.0776 -0.0052 0.6000 0.0042 0.0774 -0.0311 -0.1118 0.1670 215. (0.00466) RY*( 2) C 24 s( 0.31%)p99.99( 97.25%)d 7.78( 2.43%) -0.0000 -0.0188 0.0525 -0.0040 0.0127 0.6239 0.0013 -0.1378 -0.0152 0.7509 0.0288 -0.1500 0.0067 0.0293 -0.0101 216. (0.00294) RY*( 3) C 24 s( 0.16%)p99.99( 93.38%)d39.89( 6.46%) -0.0000 -0.0033 0.0401 -0.0001 0.0019 0.0330 0.0141 0.9540 0.0008 0.1498 -0.2525 -0.0253 0.0044 -0.0094 0.0080 217. (0.00145) RY*( 4) C 24 s( 91.90%)p 0.05( 4.49%)d 0.04( 3.61%) 0.0000 0.0008 0.9586 0.0107 0.0136 0.1281 -0.0003 -0.0127 0.0061 -0.1677 0.0053 0.0769 -0.0139 0.1557 -0.0759 218. (0.00064) RY*( 5) C 24 s( 0.00%)p 1.00( 0.65%)d99.99( 99.35%) -0.0000 0.0002 -0.0005 0.0023 0.0006 -0.0059 0.0094 -0.0795 0.0008 -0.0055 -0.3129 -0.0917 -0.8913 -0.1556 -0.2618 219. (0.00020) RY*( 6) C 24 s( 1.89%)p 1.23( 2.33%)d50.70( 95.78%) 0.0000 0.0015 0.1262 0.0546 0.0037 0.0201 -0.0026 0.0208 0.0217 -0.1481 0.1145 -0.7211 -0.0693 -0.3412 0.5509 220. (0.00012) RY*( 7) C 24 s( 0.03%)p99.99( 5.96%)d99.99( 94.01%) -0.0000 -0.0010 0.0175 0.0012 -0.0016 0.0276 0.0114 -0.2397 0.0020 -0.0356 -0.9056 -0.0170 0.2965 -0.0377 0.1743 221. (0.00009) RY*( 8) C 24 s( 0.03%)p99.99( 5.74%)d99.99( 94.23%) 222. (0.00005) RY*( 9) C 24 s( 0.90%)p 0.15( 0.14%)d99.99( 98.96%) 223. (0.00004) RY*(10) C 24 s( 99.70%)p 0.00( 0.02%)d 0.00( 0.28%) 224. (0.00507) RY*( 1) C 25 s( 0.04%)p99.99( 94.46%)d99.99( 5.50%) -0.0000 -0.0058 0.0189 0.0051 -0.0043 -0.5107 -0.0036 -0.0979 0.0273 0.8206 -0.0204 0.1053 0.0279 0.0877 -0.1872 225. (0.00322) RY*( 2) C 25 s( 0.27%)p99.99( 97.96%)d 6.56( 1.77%) -0.0000 -0.0163 0.0492 0.0031 -0.0286 0.8511 0.0026 -0.1159 -0.0017 0.4909 -0.0139 0.1284 0.0090 -0.0034 -0.0301 226. (0.00079) RY*( 3) C 25 s( 0.03%)p99.99( 54.94%)d99.99( 45.04%) 0.0000 0.0001 0.0163 0.0030 0.0011 -0.0399 0.0085 -0.7311 0.0012 -0.1147 0.5950 0.1011 0.2681 0.0980 0.0681 227. (0.00048) RY*( 4) C 25 s( 1.29%)p30.60( 39.44%)d45.99( 59.27%) 0.0000 0.0002 0.1127 0.0136 0.0019 0.0210 0.0054 0.6212 -0.0015 0.0898 0.7553 0.1289 -0.0277 0.0597 0.0365 228. (0.00034) RY*( 5) C 25 s( 87.50%)p 0.01( 0.94%)d 0.13( 11.57%) 0.0000 0.0031 0.9305 0.0956 0.0143 -0.0662 0.0012 -0.0659 -0.0162 -0.0136 -0.1045 0.1210 -0.0670 -0.1668 0.2404 229. (0.00010) RY*( 6) C 25 s( 8.12%)p 0.09( 0.72%)d11.23( 91.16%) -0.0000 0.0012 0.2826 -0.0359 -0.0206 0.0770 0.0031 0.0091 -0.0079 0.0258 0.0961 -0.8102 0.1638 0.1860 -0.4297 230. (0.00004) RY*( 7) C 25 s( 69.13%)p 0.00( 0.01%)d 0.45( 30.86%) 231. (0.00003) RY*( 8) C 25 s( 3.09%)p 2.10( 6.47%)d29.29( 90.44%) 232. (0.00001) RY*( 9) C 25 s( 30.40%)p 0.00( 0.11%)d 2.29( 69.49%) 233. (0.00001) RY*(10) C 25 s( 0.18%)p27.99( 5.09%)d99.99( 94.73%) 234. (0.00474) RY*( 1) C 26 s( 0.40%)p99.99( 92.50%)d17.92( 7.11%) -0.0000 -0.0144 0.0604 0.0104 0.0216 0.7028 -0.0041 -0.1318 0.0202 0.6424 0.0417 -0.2616 0.0170 -0.0253 0.0026 235. (0.00272) RY*( 2) C 26 s( 0.12%)p99.99( 98.44%)d11.83( 1.44%) -0.0000 -0.0009 0.0348 0.0024 -0.0266 0.6734 -0.0030 0.0758 0.0275 -0.7237 -0.0039 -0.0044 0.0177 0.0605 -0.1019 236. (0.00058) RY*( 3) C 26 s( 0.00%)p 1.00( 0.58%)d99.99( 99.42%) 0.0000 -0.0000 0.0017 0.0030 -0.0004 -0.0043 -0.0103 -0.0745 -0.0016 -0.0100 0.6919 0.0694 -0.6891 -0.0393 -0.1850 237. (0.00037) RY*( 4) C 26 s( 0.03%)p99.99( 88.83%)d99.99( 11.14%) 0.0000 -0.0000 0.0181 -0.0006 0.0001 0.0462 0.0075 0.9306 0.0008 0.1417 -0.1793 -0.0334 -0.2631 -0.0581 -0.0747 238. (0.00025) RY*( 5) C 26 s( 95.77%)p 0.00( 0.16%)d 0.04( 4.07%) 0.0000 0.0020 0.9740 0.0954 -0.0129 -0.0270 0.0028 -0.0168 -0.0139 0.0152 -0.0210 0.1988 0.0010 -0.0225 0.0141 239. (0.00010) RY*( 6) C 26 s( 0.15%)p 9.89( 1.51%)d99.99( 98.33%) 240. (0.00004) RY*( 7) C 26 s( 52.75%)p 0.01( 0.44%)d 0.89( 46.81%) 241. (0.00001) RY*( 8) C 26 s( 41.68%)p 0.01( 0.34%)d 1.39( 57.98%) 242. (0.00000) RY*( 9) C 26 s( 0.74%)p13.79( 10.26%)d99.99( 89.00%) 243. (0.00001) RY*(10) C 26 s( 8.39%)p 0.84( 7.08%)d10.07( 84.53%) 244. (0.00458) RY*( 1) C 27 s( 0.43%)p99.99( 92.19%)d16.99( 7.38%) -0.0000 -0.0137 0.0635 0.0112 0.0284 0.9140 -0.0000 0.0010 -0.0076 -0.2927 -0.0097 0.1447 -0.0345 -0.1391 0.1796 245. (0.00256) RY*( 2) C 27 s( 0.00%)p 1.00( 98.36%)d 0.02( 1.64%) -0.0000 -0.0005 -0.0000 0.0008 -0.0106 0.2964 0.0061 -0.1524 -0.0365 0.9333 -0.0199 0.1112 0.0047 0.0305 -0.0521 246. (0.00059) RY*( 3) C 27 s( 0.00%)p 1.00( 0.22%)d99.99( 99.77%) 0.0000 0.0000 0.0049 0.0001 -0.0005 -0.0017 -0.0101 -0.0455 -0.0014 -0.0083 0.2720 0.0889 0.9102 0.1690 0.2424 247. (0.00039) RY*( 4) C 27 s( 0.00%)p 1.00( 89.35%)d 0.12( 10.65%) 0.0000 0.0001 0.0047 0.0003 -0.0006 -0.0432 -0.0086 -0.9340 -0.0014 -0.1382 0.2946 0.0352 -0.1311 0.0052 -0.0359 248. (0.00020) RY*( 5) C 27 s( 95.41%)p 0.00( 0.05%)d 0.05( 4.54%) 0.0000 0.0030 0.9692 0.1216 -0.0185 -0.0079 0.0003 0.0037 0.0044 0.0085 0.0131 -0.1283 0.0425 0.0235 -0.1625 249. (0.00009) RY*( 6) C 27 s( 0.08%)p21.57( 1.69%)d99.99( 98.24%) 250. (0.00004) RY*( 7) C 27 s( 56.32%)p 0.00( 0.15%)d 0.77( 43.52%) 251. (0.00000) RY*( 8) C 27 s( 0.04%)p99.99( 10.45%)d99.99( 89.50%) 252. (0.00001) RY*( 9) C 27 s( 23.25%)p 0.10( 2.38%)d 3.20( 74.37%) 253. (0.00001) RY*(10) C 27 s( 24.51%)p 0.22( 5.29%)d 2.86( 70.20%) 254. (0.00477) RY*( 1) C 28 s( 0.28%)p99.99( 92.85%)d24.61( 6.87%) 0.0000 -0.0143 0.0501 0.0087 0.0087 0.1717 0.0036 0.1385 -0.0279 -0.9375 -0.0284 0.1207 0.0342 0.0963 -0.2072 255. (0.00283) RY*( 2) C 28 s( 0.23%)p99.99( 98.25%)d 6.60( 1.52%) -0.0000 -0.0027 0.0479 -0.0003 -0.0368 0.9727 0.0031 -0.0594 -0.0092 0.1771 0.0140 -0.0978 0.0177 0.0336 -0.0635 256. (0.00067) RY*( 3) C 28 s( 0.01%)p 1.00( 17.39%)d 4.75( 82.60%) 0.0000 -0.0002 0.0003 0.0092 0.0005 -0.0168 0.0056 -0.4115 0.0008 -0.0650 0.8862 0.1304 0.1069 0.1073 0.0276 257. (0.00037) RY*( 4) C 28 s( 0.45%)p99.99( 72.44%)d60.73( 27.11%) -0.0000 0.0005 0.0663 -0.0084 -0.0004 0.0268 0.0097 0.8405 0.0026 0.1311 0.3288 0.0940 0.3663 0.0830 0.1146 258. (0.00026) RY*( 5) C 28 s( 96.01%)p 0.00( 0.45%)d 0.04( 3.54%) -0.0000 0.0030 0.9759 0.0881 -0.0052 -0.0351 -0.0031 -0.0545 0.0176 -0.0001 -0.0129 0.0276 -0.0502 -0.1324 0.1200 259. (0.00009) RY*( 6) C 28 s( 1.17%)p 1.43( 1.67%)d82.92( 97.15%) 260. (0.00004) RY*( 7) C 28 s( 57.17%)p 0.00( 0.18%)d 0.75( 42.65%) 261. (0.00000) RY*( 8) C 28 s( 1.04%)p 9.32( 9.72%)d85.50( 89.23%) 262. (0.00001) RY*( 9) C 28 s( 42.38%)p 0.02( 0.73%)d 1.34( 56.88%) 263. (0.00001) RY*(10) C 28 s( 1.30%)p 4.95( 6.45%)d70.88( 92.25%) 264. (0.00479) RY*( 1) C 29 s( 0.04%)p99.99( 93.32%)d99.99( 6.64%) 0.0000 -0.0096 0.0160 -0.0020 -0.0241 -0.6328 0.0035 0.1238 -0.0045 -0.7190 0.0375 -0.2515 0.0160 -0.0384 0.0036 265. (0.00289) RY*( 2) C 29 s( 1.19%)p82.15( 97.40%)d 1.19( 1.41%) -0.0000 -0.0202 0.1063 0.0126 -0.0141 0.7445 -0.0037 0.0982 0.0268 -0.6396 -0.0003 0.0218 -0.0182 -0.0642 0.0960 266. (0.00067) RY*( 3) C 29 s( 0.34%)p99.99( 41.38%)d99.99( 58.27%) -0.0000 -0.0051 0.0560 0.0165 0.0029 -0.0130 -0.0190 -0.6348 -0.0020 -0.1014 0.5338 0.0573 -0.5329 0.0003 -0.1022 267. (0.00062) RY*( 4) C 29 s( 0.06%)p99.99( 58.36%)d99.99( 41.57%) 0.0000 0.0053 0.0241 -0.0040 -0.0021 0.0061 0.0063 0.7536 -0.0001 0.1250 0.4824 0.0475 -0.4099 -0.0197 -0.1111 268. (0.00043) RY*( 5) C 29 s( 92.13%)p 0.01( 1.30%)d 0.07( 6.57%) -0.0000 0.0008 0.9579 0.0614 0.0207 -0.0649 -0.0050 0.0081 -0.0028 0.0906 0.0161 -0.0513 0.0551 0.1732 0.1727 269. (0.00012) RY*( 6) C 29 s( 2.51%)p 0.27( 0.67%)d38.50( 96.81%) -0.0000 0.0036 0.1560 -0.0283 -0.0102 0.0716 0.0061 0.0053 0.0151 -0.0346 -0.3392 -0.1596 -0.1734 0.1159 -0.8855 270. (0.00010) RY*( 7) C 29 s( 3.57%)p 0.26( 0.92%)d26.79( 95.51%) 271. (0.00006) RY*( 8) C 29 s( 3.00%)p 0.12( 0.37%)d32.18( 96.63%) 272. (0.00005) RY*( 9) C 29 s( 30.66%)p 0.14( 4.24%)d 2.12( 65.10%) 273. (0.00003) RY*(10) C 29 s( 66.56%)p 0.03( 2.14%)d 0.47( 31.30%) 274. (0.00099) RY*( 1) H 30 s(100.00%) -0.0021 1.0000 275. (0.00076) RY*( 1) H 31 s(100.00%) -0.0012 1.0000 276. (0.00077) RY*( 1) H 32 s(100.00%) -0.0012 1.0000 277. (0.00077) RY*( 1) H 33 s(100.00%) -0.0013 1.0000 278. (0.00131) RY*( 1) H 34 s(100.00%) -0.0032 1.0000 279. (0.00269) RY*( 1)Cl 35 s( 0.03%)p99.99( 54.14%)d99.99( 45.84%) -0.0000 -0.0000 0.0007 0.0163 0.0010 0.0000 0.0004 0.0240 0.0000 -0.0017 0.7354 0.0000 -0.0024 -0.0023 0.0374 0.0169 0.6754 0.0192 0.0133 280. (0.00236) RY*( 2)Cl 35 s( 0.55%)p95.98( 53.27%)d83.20( 46.18%) 0.0000 0.0000 0.0052 0.0739 0.0078 0.0000 0.0046 -0.7024 0.0000 0.0004 0.0181 -0.0000 -0.0205 -0.1962 0.0058 -0.6419 0.0171 0.1545 -0.1596 281. (0.00118) RY*( 3)Cl 35 s( 13.96%)p 4.20( 58.65%)d 1.96( 27.39%) -0.0000 0.0000 0.0188 0.3698 0.0501 0.0000 0.0058 0.1403 0.0000 0.0015 -0.0006 -0.0000 -0.0825 -0.7483 -0.0394 0.2650 -0.0173 0.1724 -0.4148 282. (0.00021) RY*( 4)Cl 35 s( 14.16%)p 1.12( 15.92%)d 4.94( 69.92%) -0.0000 -0.0000 0.0004 0.3706 0.0651 -0.0000 -0.0112 0.3395 -0.0000 0.0017 -0.0968 0.0000 -0.0087 -0.1853 0.3645 -0.4572 0.0858 -0.5438 0.2329 283. (0.00011) RY*( 5)Cl 35 s( 9.69%)p 0.67( 6.47%)d 8.66( 83.84%) 0.0000 0.0000 0.0002 0.3104 0.0220 0.0000 0.0055 -0.2530 0.0000 0.0025 0.0199 -0.0000 -0.0037 -0.0171 -0.7414 0.1500 0.0269 -0.4782 0.1918 284. (0.00010) RY*( 6)Cl 35 s( 21.19%)p 1.41( 29.88%)d 2.31( 48.93%) 285. (0.00007) RY*( 7)Cl 35 s( 7.89%)p 5.46( 43.08%)d 6.22( 49.03%) 286. (0.00005) RY*( 8)Cl 35 s( 1.94%)p10.75( 20.81%)d39.89( 77.25%) 287. (0.00002) RY*( 9)Cl 35 s( 32.66%)p 0.53( 17.19%)d 1.54( 50.15%) 288. (0.00000) RY*(10)Cl 35 s( 97.79%)p 0.01( 1.19%)d 0.01( 1.02%) 289. (0.04620) BD*( 1) C 1 - C 2 ( 48.17%) 0.6940* C 1 s( 27.30%)p 2.66( 72.65%)d 0.00( 0.05%) -0.0001 -0.5225 0.0063 -0.0007 0.4008 -0.0018 0.6990 0.0152 0.2776 -0.0086 -0.0149 -0.0056 -0.0098 0.0088 0.0071 ( 51.83%) -0.7199* C 2 s( 30.30%)p 2.30( 69.66%)d 0.00( 0.04%) -0.0002 -0.5504 -0.0042 0.0010 -0.3846 0.0067 -0.6672 0.0227 -0.3209 0.0012 -0.0126 -0.0049 -0.0118 0.0068 0.0062 290. (0.04560) BD*( 1) C 1 - C 13 ( 48.17%) 0.6940* C 1 s( 27.31%)p 2.66( 72.65%)d 0.00( 0.05%) -0.0001 -0.5225 0.0065 -0.0007 0.3904 -0.0013 -0.7142 -0.0139 0.2521 -0.0111 0.0149 -0.0050 0.0091 0.0094 0.0076 ( 51.83%) -0.7200* C 13 s( 30.28%)p 2.30( 69.67%)d 0.00( 0.04%) -0.0002 -0.5503 -0.0038 0.0010 -0.3738 0.0083 0.6841 -0.0214 -0.2975 -0.0009 0.0126 -0.0045 0.0111 0.0075 0.0073 291. (0.04067) BD*( 1) C 1 - C 24 ( 48.62%) 0.6973* C 1 s( 27.48%)p 2.64( 72.47%)d 0.00( 0.05%) -0.0001 -0.5242 0.0037 -0.0007 -0.8271 0.0033 0.0025 -0.0006 0.2012 -0.0154 0.0001 0.0079 -0.0000 -0.0184 0.0094 ( 51.38%) -0.7168* C 24 s( 30.51%)p 2.28( 69.45%)d 0.00( 0.04%) -0.0000 -0.5524 -0.0064 0.0007 0.7968 -0.0201 -0.0024 -0.0002 -0.2430 -0.0127 0.0003 0.0088 0.0006 -0.0162 0.0058 292. (0.05249) BD*( 1) C 1 -Cl 35 ( 54.22%) 0.7364* C 1 s( 17.93%)p 4.57( 81.90%)d 0.01( 0.17%) -0.0001 0.4230 0.0197 -0.0019 -0.0478 0.0032 -0.0160 0.0023 0.9036 -0.0009 0.0000 -0.0039 -0.0015 0.0012 0.0413 ( 45.78%) -0.6766*Cl 35 s( 18.36%)p 4.42( 81.22%)d 0.02( 0.42%) 0.0000 0.0003 0.4262 -0.0437 0.0003 0.0000 0.0494 0.0017 0.0000 0.0152 -0.0018 -0.0002 -0.8983 0.0509 -0.0000 -0.0060 -0.0016 0.0006 0.0648 293. (0.02093) BD*( 1) C 2 - C 3 ( 48.95%) 0.6996* C 2 s( 34.61%)p 1.89( 65.35%)d 0.00( 0.04%) 0.0002 -0.5883 0.0034 -0.0006 0.7854 0.0073 0.1084 -0.0004 -0.1576 -0.0042 -0.0043 0.0063 -0.0007 -0.0156 0.0089 ( 51.05%) -0.7145* C 3 s( 34.45%)p 1.90( 65.51%)d 0.00( 0.04%) 0.0000 -0.5869 0.0045 -0.0020 -0.7834 -0.0090 -0.1398 -0.0093 0.1468 -0.0087 -0.0054 0.0075 -0.0006 -0.0153 0.0098 294. (0.02077) BD*( 1) C 2 - C 7 ( 48.76%) 0.6983* C 2 s( 35.04%)p 1.85( 64.93%)d 0.00( 0.04%) 0.0002 -0.5919 0.0038 -0.0007 -0.4240 -0.0072 0.5159 0.0029 0.4508 0.0045 0.0098 0.0101 -0.0126 0.0024 0.0013 ( 51.24%) -0.7158* C 7 s( 34.18%)p 1.92( 65.78%)d 0.00( 0.04%) 0.0000 -0.5846 0.0058 -0.0020 0.4032 -0.0073 -0.5356 -0.0124 -0.4562 -0.0083 0.0109 0.0107 -0.0132 0.0018 0.0021 295. (0.34624) BD*( 2) C 2 - C 7 ( 48.99%) 0.6999* C 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 0.0032 0.0044 0.0001 -0.2342 -0.0011 0.5256 -0.0009 -0.8176 -0.0002 0.0048 -0.0000 0.0061 0.0065 0.0140 ( 51.01%) -0.7142* C 7 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 -0.0004 0.0031 0.0004 -0.2384 -0.0005 0.5196 -0.0030 -0.8202 0.0019 -0.0099 0.0115 -0.0011 0.0003 -0.0124 296. (0.01389) BD*( 1) C 3 - C 4 ( 49.55%) 0.7039* C 3 s( 35.00%)p 1.86( 64.97%)d 0.00( 0.04%) -0.0001 0.5915 -0.0109 0.0003 -0.3835 -0.0334 -0.6432 -0.0019 -0.2962 0.0069 0.0110 0.0049 0.0117 -0.0078 -0.0058 ( 50.45%) -0.7103* C 4 s( 34.89%)p 1.87( 65.07%)d 0.00( 0.04%) -0.0000 0.5906 -0.0073 0.0007 0.3564 -0.0194 0.6559 0.0195 0.3039 0.0190 0.0135 0.0052 0.0105 -0.0061 -0.0070 297. (0.31916) BD*( 2) C 3 - C 4 ( 50.01%) 0.7072* C 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0007 0.0034 0.0006 -0.2455 0.0018 0.5217 -0.0057 -0.8168 0.0034 0.0036 0.0022 0.0073 0.0076 0.0143 ( 49.99%) -0.7071* C 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0029 0.0007 0.0002 -0.2455 0.0024 0.5161 -0.0061 -0.8203 0.0105 0.0054 -0.0131 -0.0079 -0.0091 -0.0033 298. (0.01881) BD*( 1) C 3 - H 12 ( 38.62%) 0.6215* C 3 s( 30.50%)p 2.28( 69.45%)d 0.00( 0.06%) 0.0002 -0.5521 -0.0116 0.0018 0.4213 0.0056 -0.5416 0.0245 -0.4723 0.0034 0.0130 0.0115 -0.0155 0.0033 0.0016 ( 61.38%) -0.7834* H 12 s(100.00%) -1.0000 -0.0007 299. (0.01346) BD*( 1) C 4 - C 5 ( 49.92%) 0.7066* C 4 s( 34.82%)p 1.87( 65.14%)d 0.00( 0.04%) 0.0000 -0.5900 0.0075 -0.0004 -0.3956 0.0181 0.5341 0.0278 0.4565 0.0122 0.0110 0.0108 -0.0129 0.0013 0.0015 ( 50.08%) -0.7077* C 5 s( 34.85%)p 1.87( 65.11%)d 0.00( 0.04%) 0.0000 -0.5903 0.0072 -0.0006 0.4256 0.0335 -0.5174 0.0069 -0.4483 -0.0058 0.0104 0.0095 -0.0140 0.0036 0.0014 300. (0.01024) BD*( 1) C 4 - H 11 ( 37.97%) 0.6162* C 4 s( 30.25%)p 2.30( 69.69%)d 0.00( 0.06%) -0.0003 0.5499 0.0117 -0.0009 -0.8092 0.0124 -0.1287 0.0010 0.1593 -0.0028 0.0061 -0.0077 -0.0007 0.0189 -0.0109 ( 62.03%) -0.7876* H 11 s(100.00%) 1.0000 0.0012 301. (0.01373) BD*( 1) C 5 - C 6 ( 49.98%) 0.7070* C 5 s( 34.92%)p 1.86( 65.04%)d 0.00( 0.04%) 0.0000 -0.5909 0.0069 -0.0007 -0.7814 -0.0161 -0.1105 0.0237 0.1626 0.0196 -0.0066 0.0059 -0.0002 -0.0152 0.0097 ( 50.02%) -0.7072* C 6 s( 34.73%)p 1.88( 65.23%)d 0.00( 0.04%) 0.0000 -0.5893 0.0074 -0.0004 0.7820 0.0147 0.1391 0.0291 -0.1417 0.0139 -0.0041 0.0074 -0.0004 -0.0158 0.0092 302. (0.32324) BD*( 2) C 5 - C 6 ( 49.92%) 0.7066* C 5 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 0.0000 -0.0019 0.0003 0.0001 -0.2424 0.0036 0.5150 -0.0077 -0.8219 0.0120 0.0055 -0.0132 -0.0075 -0.0091 -0.0026 ( 50.08%) -0.7076* C 6 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0027 0.0005 0.0000 -0.2426 0.0035 0.5140 -0.0073 -0.8225 0.0116 -0.0097 0.0113 -0.0003 0.0012 -0.0113 303. (0.01054) BD*( 1) C 5 - H 10 ( 38.03%) 0.6167* C 5 s( 30.19%)p 2.31( 69.76%)d 0.00( 0.06%) -0.0003 0.5493 0.0113 -0.0010 -0.3843 0.0059 -0.6735 0.0099 -0.3100 0.0046 0.0154 0.0068 0.0128 -0.0088 -0.0073 ( 61.97%) -0.7872* H 10 s(100.00%) 1.0000 0.0013 304. (0.01344) BD*( 1) C 6 - C 7 ( 50.38%) 0.7098* C 6 s( 34.93%)p 1.86( 65.03%)d 0.00( 0.04%) -0.0000 0.5910 -0.0074 0.0007 0.3821 0.0330 0.6473 0.0025 0.2899 -0.0076 0.0119 0.0048 0.0121 -0.0082 -0.0063 ( 49.62%) -0.7044* C 7 s( 34.74%)p 1.88( 65.22%)d 0.00( 0.04%) -0.0001 0.5893 -0.0112 0.0001 -0.3614 0.0205 -0.6521 -0.0199 -0.3084 -0.0195 0.0136 0.0054 0.0102 -0.0055 -0.0067 305. (0.01033) BD*( 1) C 6 - H 9 ( 37.97%) 0.6162* C 6 s( 30.29%)p 2.30( 69.65%)d 0.00( 0.06%) 0.0003 -0.5503 -0.0117 0.0009 -0.4263 0.0066 0.5441 -0.0080 0.4676 -0.0071 0.0135 0.0120 -0.0154 0.0032 0.0009 ( 62.03%) -0.7876* H 9 s(100.00%) -1.0000 -0.0013 306. (0.01418) BD*( 1) C 7 - H 8 ( 37.15%) 0.6095* C 7 s( 31.03%)p 2.22( 68.91%)d 0.00( 0.06%) 0.0003 -0.5569 -0.0127 0.0015 -0.8054 0.0128 -0.1291 0.0180 0.1525 0.0030 -0.0064 0.0078 0.0005 -0.0183 0.0107 ( 62.85%) -0.7928* H 8 s(100.00%) -1.0000 -0.0014 307. (0.02078) BD*( 1) C 13 - C 14 ( 48.88%) 0.6991* C 13 s( 34.67%)p 1.88( 65.29%)d 0.00( 0.04%) 0.0002 -0.5888 0.0039 -0.0006 0.7976 0.0077 -0.0815 0.0014 -0.1004 -0.0031 0.0034 0.0040 0.0012 -0.0160 0.0097 ( 51.12%) -0.7150* C 14 s( 34.31%)p 1.91( 65.65%)d 0.00( 0.04%) 0.0001 -0.5857 0.0048 -0.0020 -0.7970 -0.0075 0.1121 0.0107 0.0922 -0.0081 0.0040 0.0050 0.0011 -0.0162 0.0108 308. (0.02103) BD*( 1) C 13 - C 18 ( 48.82%) 0.6987* C 13 s( 34.99%)p 1.86( 64.98%)d 0.00( 0.04%) 0.0002 -0.5915 0.0029 -0.0007 -0.4468 -0.0061 -0.5582 -0.0044 0.3721 0.0026 -0.0114 0.0089 0.0113 0.0030 0.0043 ( 51.18%) -0.7154* C 18 s( 34.11%)p 1.93( 65.85%)d 0.00( 0.04%) 0.0000 -0.5840 0.0056 -0.0021 0.4265 -0.0052 0.5798 0.0112 -0.3744 -0.0105 -0.0127 0.0091 0.0117 0.0026 0.0054 309. (0.35021) BD*( 2) C 13 - C 18 ( 48.92%) 0.6994* C 13 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0001 0.0033 0.0059 0.0000 -0.1547 -0.0025 -0.4617 -0.0001 -0.8732 0.0003 -0.0038 -0.0017 -0.0086 0.0060 0.0128 ( 51.08%) -0.7147* C 18 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0001 0.0003 0.0061 0.0007 -0.1550 -0.0016 -0.4527 0.0036 -0.8778 0.0020 0.0087 0.0139 0.0041 -0.0010 -0.0100 310. (0.01362) BD*( 1) C 14 - C 15 ( 49.59%) 0.7042* C 14 s( 34.93%)p 1.86( 65.03%)d 0.00( 0.04%) 0.0001 -0.5910 0.0099 -0.0003 0.3726 0.0333 -0.6605 -0.0005 0.2722 -0.0044 0.0109 -0.0043 0.0109 0.0088 0.0067 ( 50.41%) -0.7100* C 15 s( 34.89%)p 1.87( 65.07%)d 0.00( 0.04%) 0.0000 -0.5906 0.0070 -0.0007 -0.3469 0.0205 0.6713 0.0214 -0.2804 -0.0154 0.0134 -0.0048 0.0100 0.0067 0.0078 311. (0.31714) BD*( 2) C 14 - C 15 ( 50.24%) 0.7088* C 14 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 -0.0019 -0.0023 -0.0004 0.1666 -0.0009 0.4558 -0.0045 0.8741 -0.0042 0.0029 -0.0006 0.0103 -0.0070 -0.0132 ( 49.76%) -0.7054* C 15 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0014 -0.0007 -0.0001 0.1645 -0.0015 0.4523 -0.0055 0.8763 -0.0113 0.0052 0.0139 -0.0082 0.0072 0.0038 312. (0.02120) BD*( 1) C 14 - H 23 ( 38.55%) 0.6209* C 14 s( 30.70%)p 2.26( 69.25%)d 0.00( 0.05%) 0.0002 -0.5539 -0.0110 0.0018 0.4436 0.0069 0.5850 -0.0226 -0.3910 0.0046 -0.0146 0.0099 0.0137 0.0038 0.0049 ( 61.45%) -0.7839* H 23 s(100.00%) -1.0000 -0.0006 313. (0.01349) BD*( 1) C 15 - C 16 ( 49.95%) 0.7068* C 15 s( 34.80%)p 1.87( 65.16%)d 0.00( 0.04%) 0.0000 -0.5899 0.0076 -0.0004 -0.4184 0.0176 -0.5770 -0.0285 0.3773 0.0114 -0.0128 0.0092 0.0116 0.0020 0.0046 ( 50.05%) -0.7075* C 16 s( 34.87%)p 1.87( 65.09%)d 0.00( 0.04%) 0.0000 -0.5904 0.0072 -0.0006 0.4481 0.0341 0.5599 -0.0058 -0.3680 -0.0035 -0.0121 0.0082 0.0125 0.0045 0.0045 314. (0.01026) BD*( 1) C 15 - H 22 ( 37.99%) 0.6164* C 15 s( 30.27%)p 2.30( 69.68%)d 0.00( 0.06%) -0.0003 0.5500 0.0115 -0.0009 -0.8223 0.0125 0.1008 -0.0008 0.1014 -0.0018 -0.0049 -0.0049 0.0001 0.0197 -0.0117 ( 62.01%) -0.7875* H 22 s(100.00%) 1.0000 0.0013 315. (0.01376) BD*( 1) C 16 - C 17 ( 50.00%) 0.7071* C 16 s( 34.92%)p 1.86( 65.04%)d 0.00( 0.04%) 0.0000 -0.5909 0.0069 -0.0007 -0.7943 -0.0170 0.0833 -0.0256 0.1064 0.0161 0.0055 0.0038 0.0006 -0.0158 0.0104 ( 50.00%) -0.7071* C 17 s( 34.71%)p 1.88( 65.25%)d 0.00( 0.04%) 0.0000 -0.5891 0.0075 -0.0004 0.7945 0.0141 -0.1129 -0.0300 -0.0855 0.0128 0.0028 0.0049 0.0007 -0.0164 0.0102 316. (0.32431) BD*( 2) C 16 - C 17 ( 50.01%) 0.7072* C 16 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0000 0.0026 -0.0004 -0.0001 0.1628 -0.0023 0.4496 -0.0067 0.8780 -0.0127 0.0053 0.0140 -0.0079 0.0072 0.0034 ( 49.99%) -0.7071* C 17 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) -0.0000 0.0039 -0.0010 -0.0002 0.1611 -0.0023 0.4480 -0.0065 0.8791 -0.0121 -0.0086 -0.0135 -0.0028 0.0001 0.0092 317. (0.01058) BD*( 1) C 16 - H 21 ( 38.04%) 0.6168* C 16 s( 30.17%)p 2.31( 69.77%)d 0.00( 0.06%) 0.0003 -0.5491 -0.0113 0.0010 0.3740 -0.0057 -0.6901 0.0102 0.2856 -0.0043 0.0153 -0.0061 0.0121 0.0097 0.0081 ( 61.96%) -0.7871* H 21 s(100.00%) -1.0000 -0.0013 318. (0.01378) BD*( 1) C 17 - C 18 ( 50.42%) 0.7101* C 17 s( 34.96%)p 1.86( 65.00%)d 0.00( 0.04%) -0.0000 0.5913 -0.0073 0.0007 0.3725 0.0332 -0.6625 -0.0010 0.2668 -0.0046 -0.0116 0.0043 -0.0112 -0.0090 -0.0073 ( 49.58%) -0.7041* C 18 s( 34.72%)p 1.88( 65.24%)d 0.00( 0.04%) -0.0001 0.5891 -0.0124 0.0002 -0.3517 0.0208 0.6690 0.0222 -0.2828 -0.0168 -0.0134 0.0050 -0.0097 -0.0061 -0.0073 319. (0.01039) BD*( 1) C 17 - H 20 ( 37.98%) 0.6163* C 17 s( 30.28%)p 2.30( 69.66%)d 0.00( 0.06%) 0.0003 -0.5501 -0.0117 0.0009 -0.4498 0.0072 -0.5884 0.0084 0.3847 -0.0060 -0.0154 0.0104 0.0138 0.0040 0.0045 ( 62.02%) -0.7875* H 20 s(100.00%) -1.0000 -0.0013 320. (0.01626) BD*( 1) C 18 - H 19 ( 37.04%) 0.6086* C 18 s( 31.12%)p 2.21( 68.82%)d 0.00( 0.05%) 0.0003 -0.5577 -0.0133 0.0016 -0.8179 0.0132 0.1003 -0.0222 0.0923 0.0003 0.0050 0.0053 0.0002 -0.0190 0.0115 ( 62.96%) -0.7935* H 19 s(100.00%) -1.0000 -0.0014 321. (0.02067) BD*( 1) C 24 - C 25 ( 48.55%) 0.6968* C 24 s( 34.63%)p 1.89( 65.33%)d 0.00( 0.03%) 0.0001 -0.5884 0.0121 -0.0005 -0.5770 -0.0042 0.1111 0.0006 -0.5548 -0.0166 0.0033 -0.0151 0.0035 -0.0086 -0.0046 ( 51.45%) -0.7173* C 25 s( 34.43%)p 1.90( 65.53%)d 0.00( 0.04%) 0.0000 -0.5867 0.0062 -0.0017 0.5927 0.0164 -0.1100 0.0009 0.5400 -0.0075 0.0033 -0.0164 0.0036 -0.0095 -0.0053 322. (0.33009) BD*( 2) C 24 - C 25 ( 48.51%) 0.6965* C 24 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) -0.0000 0.0008 0.0021 0.0001 -0.0477 0.0003 -0.9875 0.0101 -0.1488 0.0011 -0.0169 -0.0028 -0.0046 -0.0022 -0.0012 ( 51.49%) -0.7176* C 25 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0008 0.0006 0.0001 -0.0477 0.0005 -0.9874 0.0007 -0.1498 0.0008 0.0059 0.0019 0.0181 0.0034 0.0048 323. (0.02217) BD*( 1) C 24 - C 29 ( 49.01%) 0.7001* C 24 s( 34.80%)p 1.87( 65.17%)d 0.00( 0.04%) 0.0002 -0.5899 -0.0016 -0.0005 -0.1710 -0.0044 -0.1100 -0.0018 0.7812 0.0086 -0.0007 0.0062 0.0046 -0.0019 -0.0179 ( 50.99%) -0.7140* C 29 s( 34.61%)p 1.89( 65.35%)d 0.00( 0.04%) -0.0001 -0.5883 -0.0002 -0.0023 0.2084 0.0124 0.1075 0.0045 -0.7735 -0.0065 -0.0008 0.0077 0.0047 -0.0023 -0.0183 324. (0.01427) BD*( 1) C 25 - C 26 ( 49.69%) 0.7049* C 25 s( 34.54%)p 1.89( 65.42%)d 0.00( 0.04%) 0.0001 -0.5876 0.0103 -0.0001 -0.7783 -0.0225 0.0052 0.0050 0.2170 -0.0275 -0.0000 0.0109 0.0004 -0.0159 0.0057 ( 50.31%) -0.7093* C 26 s( 34.94%)p 1.86( 65.02%)d 0.00( 0.04%) 0.0000 -0.5910 0.0067 -0.0009 0.7681 0.0048 0.0012 0.0049 -0.2430 -0.0339 0.0004 0.0077 0.0004 -0.0173 0.0073 325. (0.01755) BD*( 1) C 25 - H 34 ( 36.88%) 0.6073* C 25 s( 30.98%)p 2.23( 68.97%)d 0.00( 0.05%) 0.0004 -0.5565 -0.0120 0.0014 0.1981 -0.0133 0.1120 -0.0008 -0.7985 0.0101 -0.0013 0.0088 0.0055 -0.0016 -0.0208 ( 63.12%) -0.7945* H 34 s(100.00%) -1.0000 -0.0032 326. (0.01392) BD*( 1) C 26 - C 27 ( 50.07%) 0.7076* C 26 s( 34.69%)p 1.88( 65.27%)d 0.00( 0.04%) -0.0000 0.5889 -0.0077 0.0004 0.2079 0.0348 0.1071 -0.0003 -0.7725 -0.0087 0.0008 -0.0063 -0.0049 0.0016 0.0184 ( 49.93%) -0.7066* C 27 s( 34.92%)p 1.86( 65.04%)d 0.00( 0.04%) -0.0001 0.5909 -0.0068 0.0007 -0.1738 0.0266 -0.1100 -0.0046 0.7790 0.0223 0.0011 -0.0089 -0.0045 0.0024 0.0171 327. (0.32092) BD*( 2) C 26 - C 27 ( 50.14%) 0.7081* C 26 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0005 -0.0001 -0.0000 0.0462 -0.0006 0.9874 -0.0142 0.1498 -0.0022 -0.0050 -0.0016 -0.0173 -0.0032 -0.0047 ( 49.86%) -0.7061* C 27 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 -0.0006 -0.0001 -0.0000 0.0471 -0.0008 0.9872 -0.0150 0.1504 -0.0022 -0.0127 -0.0013 0.0133 0.0009 0.0035 328. (0.01029) BD*( 1) C 26 - H 33 ( 37.90%) 0.6156* C 26 s( 30.33%)p 2.30( 69.61%)d 0.00( 0.06%) 0.0003 -0.5506 -0.0113 0.0011 -0.6024 0.0090 0.1143 -0.0018 -0.5657 0.0084 0.0041 -0.0200 0.0040 -0.0108 -0.0048 ( 62.10%) -0.7880* H 33 s(100.00%) -1.0000 -0.0013 329. (0.01355) BD*( 1) C 27 - C 28 ( 50.16%) 0.7082* C 27 s( 34.82%)p 1.87( 65.14%)d 0.00( 0.04%) -0.0000 0.5901 -0.0073 0.0006 -0.5707 0.0100 0.1127 0.0046 -0.5583 -0.0333 -0.0036 0.0163 -0.0033 0.0106 0.0032 ( 49.84%) -0.7060* C 28 s( 34.75%)p 1.88( 65.21%)d 0.00( 0.04%) -0.0001 0.5895 -0.0076 0.0005 0.5952 0.0340 -0.1073 0.0004 0.5339 -0.0122 -0.0033 0.0163 -0.0037 0.0090 0.0057 330. (0.01047) BD*( 1) C 27 - H 32 ( 37.97%) 0.6162* C 27 s( 30.22%)p 2.31( 69.73%)d 0.00( 0.06%) 0.0003 -0.5496 -0.0113 0.0011 -0.8003 0.0117 0.0016 0.0000 0.2381 -0.0040 0.0001 0.0112 0.0002 -0.0193 0.0085 ( 62.03%) -0.7876* H 32 s(100.00%) -1.0000 -0.0012 331. (0.01420) BD*( 1) C 28 - C 29 ( 50.70%) 0.7121* C 28 s( 34.95%)p 1.86( 65.01%)d 0.00( 0.04%) -0.0000 0.5912 -0.0073 0.0007 -0.7765 -0.0225 0.0038 0.0043 0.2145 -0.0249 -0.0001 -0.0104 -0.0005 0.0161 -0.0057 ( 49.30%) -0.7021* C 29 s( 34.94%)p 1.86( 65.02%)d 0.00( 0.04%) -0.0001 0.5909 -0.0155 0.0003 0.7682 0.0100 -0.0006 0.0047 -0.2420 -0.0389 -0.0004 -0.0071 -0.0003 0.0163 -0.0073 332. (0.33247) BD*( 2) C 28 - C 29 ( 50.27%) 0.7090* C 28 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 -0.0005 0.0002 -0.0001 0.0454 -0.0004 0.9876 -0.0122 0.1483 -0.0021 -0.0138 -0.0014 0.0130 0.0006 0.0034 ( 49.73%) -0.7052* C 29 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) -0.0000 0.0039 0.0039 0.0005 0.0439 0.0009 0.9879 -0.0174 0.1461 -0.0016 0.0184 0.0032 0.0043 0.0022 0.0013 333. (0.01018) BD*( 1) C 28 - H 31 ( 37.85%) 0.6152* C 28 s( 30.25%)p 2.30( 69.70%)d 0.00( 0.06%) -0.0003 0.5499 0.0117 -0.0010 0.1967 -0.0013 0.1119 -0.0018 -0.8035 0.0120 0.0012 -0.0092 -0.0056 0.0014 0.0212 ( 62.15%) -0.7884* H 31 s(100.00%) 1.0000 0.0012 334. (0.01177) BD*( 1) C 29 - H 30 ( 36.86%) 0.6071* C 29 s( 30.39%)p 2.29( 69.55%)d 0.00( 0.06%) -0.0003 0.5512 0.0119 -0.0019 -0.6025 0.0174 0.1081 -0.0058 -0.5661 -0.0068 -0.0041 0.0193 -0.0042 0.0114 0.0045 ( 63.14%) -0.7946* H 30 s(100.00%) 1.0000 0.0021 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) C 1 - C 2 111.8 240.3 108.2 240.8 3.6 66.8 59.6 1.5 2. BD ( 1) C 1 - C 13 110.0 118.4 106.3 118.1 3.8 68.5 298.9 1.6 3. BD ( 1) C 1 - C 24 106.5 359.9 102.7 359.9 3.8 71.8 179.8 1.7 5. BD ( 1) C 2 - C 3 79.1 189.0 78.6 187.8 1.4 99.7 10.7 2.0 6. BD ( 1) C 2 - C 7 124.1 308.0 124.0 309.7 1.4 55.5 125.8 1.8 7. BD ( 2) C 2 - C 7 124.1 308.0 144.9 114.2 90.2 145.2 114.8 90.0 8. BD ( 1) C 3 - C 4 111.8 240.3 110.6 237.1 3.2 66.8 63.5 3.2 9. BD ( 2) C 3 - C 4 111.8 240.3 144.9 115.3 90.1 34.9 295.5 89.9 10. BD ( 1) C 3 - H 12 55.9 128.0 55.0 129.5 1.5 -- -- -- 11. BD ( 1) C 4 - C 5 124.1 308.0 124.7 303.9 3.4 56.5 132.0 3.3 13. BD ( 1) C 5 - C 6 100.9 9.0 102.8 6.2 3.4 81.1 191.9 3.5 14. BD ( 2) C 5 - C 6 100.9 9.0 34.7 295.2 90.0 34.6 295.3 90.0 16. BD ( 1) C 6 - C 7 68.2 60.3 69.9 57.4 3.2 113.5 243.1 3.1 18. BD ( 1) C 7 - H 8 100.9 9.0 101.0 8.0 1.1 -- -- -- 19. BD ( 1) C 13 - C 14 83.1 173.0 82.7 174.3 1.4 95.9 351.3 1.9 20. BD ( 1) C 13 - C 18 117.5 52.7 117.4 51.2 1.3 62.1 234.5 1.7 21. BD ( 2) C 13 - C 18 117.5 52.7 150.8 251.2 90.4 151.5 250.8 90.2 22. BD ( 1) C 14 - C 15 110.0 118.4 109.0 121.6 3.1 68.9 295.2 3.2 23. BD ( 2) C 14 - C 15 110.0 118.4 151.1 249.8 90.1 28.8 70.0 90.0 24. BD ( 1) C 14 - H 23 62.5 232.7 61.8 231.3 1.4 -- -- -- 25. BD ( 1) C 15 - C 16 117.5 52.7 118.2 56.5 3.5 63.2 229.0 3.4 27. BD ( 1) C 16 - C 17 96.9 353.0 98.6 355.9 3.4 84.9 170.0 3.5 28. BD ( 2) C 16 - C 17 96.9 353.0 28.6 70.1 89.9 28.4 70.2 90.0 30. BD ( 1) C 17 - C 18 70.0 298.4 71.4 301.4 3.2 111.4 115.6 3.0 32. BD ( 1) C 18 - H 19 96.9 353.0 96.5 354.5 1.5 -- -- -- 33. BD ( 1) C 24 - C 25 47.3 349.3 46.0 349.1 1.3 130.7 169.8 2.0 34. BD ( 2) C 24 - C 25 47.3 349.3 98.6 267.2 90.0 81.4 87.3 90.0 35. BD ( 1) C 24 - C 29 164.2 29.7 165.3 32.5 1.3 17.6 206.9 2.0 36. BD ( 1) C 25 - C 26 106.5 359.9 103.3 359.3 3.3 70.3 180.5 3.2 38. BD ( 1) C 26 - C 27 164.2 29.7 161.2 23.7 3.5 13.1 217.9 3.4 39. BD ( 2) C 26 - C 27 164.2 29.7 81.4 87.3 90.0 98.7 267.3 90.1 41. BD ( 1) C 27 - C 28 132.7 169.3 135.9 168.2 3.3 50.7 350.4 3.5 43. BD ( 1) C 28 - C 29 73.5 179.9 76.7 179.4 3.2 109.8 0.3 3.3 44. BD ( 2) C 28 - C 29 73.5 179.9 98.5 267.4 90.0 81.5 87.4 90.0 46. BD ( 1) C 29 - H 30 132.7 169.3 134.0 170.1 1.4 -- -- -- 72. LP ( 2)Cl 35 -- -- 91.3 262.4 -- -- -- -- 73. LP ( 3)Cl 35 -- -- 84.5 352.3 -- -- -- -- 295. BD*( 2) C 2 - C 7 124.1 308.0 144.9 114.2 90.2 145.2 114.8 90.0 297. BD*( 2) C 3 - C 4 111.8 240.3 144.9 115.3 90.1 34.9 295.5 89.9 302. BD*( 2) C 5 - C 6 100.9 9.0 34.7 295.2 90.0 34.6 295.3 90.0 309. BD*( 2) C 13 - C 18 117.5 52.7 150.8 251.2 90.4 151.5 250.8 90.2 311. BD*( 2) C 14 - C 15 110.0 118.4 151.1 249.8 90.1 28.8 70.0 90.0 316. BD*( 2) C 16 - C 17 96.9 353.0 28.6 70.1 89.9 28.4 70.2 90.0 322. BD*( 2) C 24 - C 25 47.3 349.3 98.6 267.2 90.0 81.4 87.3 90.0 327. BD*( 2) C 26 - C 27 164.2 29.7 81.4 87.3 90.0 98.7 267.3 90.1 332. BD*( 2) C 28 - C 29 73.5 179.9 98.5 267.4 90.0 81.5 87.4 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) C 1 - C 2 / 94. RY*( 1) C 3 1.56 1.90 0.049 1. BD ( 1) C 1 - C 2 /134. RY*( 1) C 7 1.09 1.88 0.041 1. BD ( 1) C 1 - C 2 /150. RY*( 2) C 13 0.53 1.73 0.027 1. BD ( 1) C 1 - C 2 /151. RY*( 3) C 13 0.89 1.38 0.032 1. BD ( 1) C 1 - C 2 /216. RY*( 3) C 24 0.86 1.49 0.032 1. BD ( 1) C 1 - C 2 /279. RY*( 1)Cl 35 0.55 1.32 0.024 1. BD ( 1) C 1 - C 2 /290. BD*( 1) C 1 - C 13 1.60 1.00 0.036 1. BD ( 1) C 1 - C 2 /291. BD*( 1) C 1 - C 24 1.49 1.00 0.035 1. BD ( 1) C 1 - C 2 /293. BD*( 1) C 2 - C 3 1.65 1.17 0.039 1. BD ( 1) C 1 - C 2 /294. BD*( 1) C 2 - C 7 1.70 1.17 0.040 1. BD ( 1) C 1 - C 2 /296. BD*( 1) C 3 - C 4 1.88 1.17 0.042 1. BD ( 1) C 1 - C 2 /304. BD*( 1) C 6 - C 7 1.70 1.18 0.040 1. BD ( 1) C 1 - C 2 /308. BD*( 1) C 13 - C 18 1.44 1.17 0.037 1. BD ( 1) C 1 - C 2 /309. BD*( 2) C 13 - C 18 1.41 0.66 0.030 1. BD ( 1) C 1 - C 2 /321. BD*( 1) C 24 - C 25 0.98 1.17 0.030 1. BD ( 1) C 1 - C 2 /322. BD*( 2) C 24 - C 25 1.60 0.65 0.031 2. BD ( 1) C 1 - C 13 / 86. RY*( 3) C 2 1.10 1.39 0.035 2. BD ( 1) C 1 - C 13 /159. RY*( 1) C 14 1.48 1.93 0.048 2. BD ( 1) C 1 - C 13 /199. RY*( 1) C 18 1.11 1.88 0.041 2. BD ( 1) C 1 - C 13 /216. RY*( 3) C 24 0.58 1.49 0.026 2. BD ( 1) C 1 - C 13 /279. RY*( 1)Cl 35 0.55 1.32 0.024 2. BD ( 1) C 1 - C 13 /289. BD*( 1) C 1 - C 2 1.54 1.00 0.035 2. BD ( 1) C 1 - C 13 /291. BD*( 1) C 1 - C 24 1.47 1.00 0.034 2. BD ( 1) C 1 - C 13 /294. BD*( 1) C 2 - C 7 1.23 1.17 0.034 2. BD ( 1) C 1 - C 13 /295. BD*( 2) C 2 - C 7 1.56 0.66 0.031 2. BD ( 1) C 1 - C 13 /307. BD*( 1) C 13 - C 14 1.64 1.17 0.039 2. BD ( 1) C 1 - C 13 /308. BD*( 1) C 13 - C 18 1.68 1.17 0.040 2. BD ( 1) C 1 - C 13 /310. BD*( 1) C 14 - C 15 1.85 1.17 0.042 2. BD ( 1) C 1 - C 13 /318. BD*( 1) C 17 - C 18 1.74 1.18 0.041 2. BD ( 1) C 1 - C 13 /321. BD*( 1) C 24 - C 25 1.49 1.17 0.037 2. BD ( 1) C 1 - C 13 /322. BD*( 2) C 24 - C 25 1.17 0.65 0.027 3. BD ( 1) C 1 - C 24 / 85. RY*( 2) C 2 1.42 1.70 0.044 3. BD ( 1) C 1 - C 24 /150. RY*( 2) C 13 1.27 1.74 0.042 3. BD ( 1) C 1 - C 24 /224. RY*( 1) C 25 1.70 1.84 0.050 3. BD ( 1) C 1 - C 24 /264. RY*( 1) C 29 1.25 1.87 0.043 3. BD ( 1) C 1 - C 24 /289. BD*( 1) C 1 - C 2 1.69 1.00 0.037 3. BD ( 1) C 1 - C 24 /290. BD*( 1) C 1 - C 13 1.59 1.00 0.036 3. BD ( 1) C 1 - C 24 /293. BD*( 1) C 2 - C 3 2.61 1.17 0.049 3. BD ( 1) C 1 - C 24 /307. BD*( 1) C 13 - C 14 2.59 1.17 0.049 3. BD ( 1) C 1 - C 24 /321. BD*( 1) C 24 - C 25 1.95 1.17 0.043 3. BD ( 1) C 1 - C 24 /323. BD*( 1) C 24 - C 29 1.63 1.16 0.039 3. BD ( 1) C 1 - C 24 /324. BD*( 1) C 25 - C 26 1.86 1.17 0.042 3. BD ( 1) C 1 - C 24 /331. BD*( 1) C 28 - C 29 1.82 1.16 0.041 4. BD ( 1) C 1 -Cl 35 / 86. RY*( 3) C 2 0.76 1.47 0.030 4. BD ( 1) C 1 -Cl 35 /151. RY*( 3) C 13 0.89 1.46 0.032 4. BD ( 1) C 1 -Cl 35 /215. RY*( 2) C 24 0.54 1.83 0.028 4. BD ( 1) C 1 -Cl 35 /294. BD*( 1) C 2 - C 7 0.91 1.25 0.030 4. BD ( 1) C 1 -Cl 35 /295. BD*( 2) C 2 - C 7 1.44 0.74 0.032 4. BD ( 1) C 1 -Cl 35 /308. BD*( 1) C 13 - C 18 0.72 1.25 0.027 4. BD ( 1) C 1 -Cl 35 /309. BD*( 2) C 13 - C 18 1.57 0.74 0.033 4. BD ( 1) C 1 -Cl 35 /323. BD*( 1) C 24 - C 29 2.35 1.23 0.048 5. BD ( 1) C 2 - C 3 / 74. RY*( 1) C 1 0.59 1.63 0.028 5. BD ( 1) C 2 - C 3 /104. RY*( 1) C 4 0.76 1.93 0.034 5. BD ( 1) C 2 - C 3 /105. RY*( 2) C 4 1.30 1.39 0.038 5. BD ( 1) C 2 - C 3 /135. RY*( 2) C 7 0.77 1.60 0.032 5. BD ( 1) C 2 - C 3 /289. BD*( 1) C 1 - C 2 1.73 1.05 0.038 5. BD ( 1) C 2 - C 3 /291. BD*( 1) C 1 - C 24 1.03 1.06 0.030 5. BD ( 1) C 2 - C 3 /294. BD*( 1) C 2 - C 7 3.27 1.22 0.056 5. BD ( 1) C 2 - C 3 /296. BD*( 1) C 3 - C 4 2.24 1.22 0.047 5. BD ( 1) C 2 - C 3 /298. BD*( 1) C 3 - H 12 1.26 1.17 0.034 5. BD ( 1) C 2 - C 3 /300. BD*( 1) C 4 - H 11 1.81 1.15 0.041 5. BD ( 1) C 2 - C 3 /306. BD*( 1) C 7 - H 8 1.86 1.16 0.041 6. BD ( 1) C 2 - C 7 / 74. RY*( 1) C 1 1.00 1.63 0.036 6. BD ( 1) C 2 - C 7 / 95. RY*( 2) C 3 0.59 1.50 0.027 6. BD ( 1) C 2 - C 7 /124. RY*( 1) C 6 0.72 1.93 0.034 6. BD ( 1) C 2 - C 7 /125. RY*( 2) C 6 1.36 1.39 0.039 6. BD ( 1) C 2 - C 7 /289. BD*( 1) C 1 - C 2 1.93 1.05 0.040 6. BD ( 1) C 2 - C 7 /292. BD*( 1) C 1 -Cl 35 0.93 0.82 0.025 6. BD ( 1) C 2 - C 7 /293. BD*( 1) C 2 - C 3 3.37 1.22 0.057 6. BD ( 1) C 2 - C 7 /298. BD*( 1) C 3 - H 12 1.97 1.17 0.043 6. BD ( 1) C 2 - C 7 /304. BD*( 1) C 6 - C 7 2.24 1.23 0.047 6. BD ( 1) C 2 - C 7 /305. BD*( 1) C 6 - H 9 1.81 1.15 0.041 6. BD ( 1) C 2 - C 7 /306. BD*( 1) C 7 - H 8 1.17 1.15 0.033 7. BD ( 2) C 2 - C 7 / 96. RY*( 3) C 3 1.25 1.38 0.041 7. BD ( 2) C 2 - C 7 /127. RY*( 4) C 6 0.84 0.99 0.028 7. BD ( 2) C 2 - C 7 /290. BD*( 1) C 1 - C 13 2.28 0.61 0.036 7. BD ( 2) C 2 - C 7 /292. BD*( 1) C 1 -Cl 35 4.51 0.38 0.040 7. BD ( 2) C 2 - C 7 /297. BD*( 2) C 3 - C 4 19.17 0.27 0.064 7. BD ( 2) C 2 - C 7 /302. BD*( 2) C 5 - C 6 19.02 0.27 0.064 7. BD ( 2) C 2 - C 7 /309. BD*( 2) C 13 - C 18 0.55 0.27 0.011 8. BD ( 1) C 3 - C 4 / 84. RY*( 1) C 2 1.52 1.92 0.048 8. BD ( 1) C 3 - C 4 / 85. RY*( 2) C 2 0.78 1.74 0.033 8. BD ( 1) C 3 - C 4 /114. RY*( 1) C 5 0.65 1.93 0.032 8. BD ( 1) C 3 - C 4 /115. RY*( 2) C 5 1.31 1.39 0.038 8. BD ( 1) C 3 - C 4 /289. BD*( 1) C 1 - C 2 3.40 1.05 0.054 8. BD ( 1) C 3 - C 4 /293. BD*( 1) C 2 - C 3 2.72 1.22 0.051 8. BD ( 1) C 3 - C 4 /298. BD*( 1) C 3 - H 12 1.28 1.16 0.034 8. BD ( 1) C 3 - C 4 /299. BD*( 1) C 4 - C 5 1.89 1.21 0.043 8. BD ( 1) C 3 - C 4 /300. BD*( 1) C 4 - H 11 0.88 1.14 0.028 8. BD ( 1) C 3 - C 4 /303. BD*( 1) C 5 - H 10 2.01 1.14 0.043 9. BD ( 2) C 3 - C 4 /117. RY*( 4) C 5 1.15 0.96 0.032 9. BD ( 2) C 3 - C 4 /295. BD*( 2) C 2 - C 7 19.70 0.27 0.066 9. BD ( 2) C 3 - C 4 /302. BD*( 2) C 5 - C 6 19.29 0.27 0.064 10. BD ( 1) C 3 - H 12 / 84. RY*( 1) C 2 1.57 1.78 0.047 10. BD ( 1) C 3 - H 12 /104. RY*( 1) C 4 1.29 1.78 0.043 10. BD ( 1) C 3 - H 12 /213. RY*( 1) H 23 1.05 1.26 0.033 10. BD ( 1) C 3 - H 12 /293. BD*( 1) C 2 - C 3 1.03 1.07 0.030 10. BD ( 1) C 3 - H 12 /294. BD*( 1) C 2 - C 7 3.72 1.07 0.056 10. BD ( 1) C 3 - H 12 /296. BD*( 1) C 3 - C 4 0.70 1.07 0.025 10. BD ( 1) C 3 - H 12 /299. BD*( 1) C 4 - C 5 2.96 1.07 0.050 10. BD ( 1) C 3 - H 12 /312. BD*( 1) C 14 - H 23 5.91 1.02 0.070 11. BD ( 1) C 4 - C 5 / 94. RY*( 1) C 3 0.73 1.95 0.034 11. BD ( 1) C 4 - C 5 / 95. RY*( 2) C 3 1.32 1.50 0.040 11. BD ( 1) C 4 - C 5 /124. RY*( 1) C 6 0.68 1.93 0.032 11. BD ( 1) C 4 - C 5 /125. RY*( 2) C 6 1.32 1.39 0.038 11. BD ( 1) C 4 - C 5 /296. BD*( 1) C 3 - C 4 1.96 1.22 0.044 11. BD ( 1) C 4 - C 5 /298. BD*( 1) C 3 - H 12 2.17 1.16 0.045 11. BD ( 1) C 4 - C 5 /300. BD*( 1) C 4 - H 11 0.91 1.14 0.029 11. BD ( 1) C 4 - C 5 /301. BD*( 1) C 5 - C 6 1.85 1.21 0.042 11. BD ( 1) C 4 - C 5 /303. BD*( 1) C 5 - H 10 0.89 1.14 0.029 11. BD ( 1) C 4 - C 5 /305. BD*( 1) C 6 - H 9 2.04 1.14 0.043 12. BD ( 1) C 4 - H 11 / 94. RY*( 1) C 3 1.03 1.80 0.039 12. BD ( 1) C 4 - H 11 /114. RY*( 1) C 5 1.06 1.78 0.039 12. BD ( 1) C 4 - H 11 /293. BD*( 1) C 2 - C 3 3.46 1.06 0.054 12. BD ( 1) C 4 - H 11 /296. BD*( 1) C 3 - C 4 0.62 1.07 0.023 12. BD ( 1) C 4 - H 11 /299. BD*( 1) C 4 - C 5 0.56 1.06 0.022 12. BD ( 1) C 4 - H 11 /301. BD*( 1) C 5 - C 6 3.21 1.06 0.052 13. BD ( 1) C 5 - C 6 /104. RY*( 1) C 4 0.64 1.92 0.031 13. BD ( 1) C 5 - C 6 /105. RY*( 2) C 4 1.37 1.39 0.039 13. BD ( 1) C 5 - C 6 /134. RY*( 1) C 7 0.98 1.93 0.039 13. BD ( 1) C 5 - C 6 /135. RY*( 2) C 7 0.96 1.60 0.035 13. BD ( 1) C 5 - C 6 /299. BD*( 1) C 4 - C 5 1.85 1.21 0.042 13. BD ( 1) C 5 - C 6 /300. BD*( 1) C 4 - H 11 2.06 1.14 0.043 13. BD ( 1) C 5 - C 6 /303. BD*( 1) C 5 - H 10 0.90 1.14 0.029 13. BD ( 1) C 5 - C 6 /304. BD*( 1) C 6 - C 7 1.91 1.22 0.043 13. BD ( 1) C 5 - C 6 /305. BD*( 1) C 6 - H 9 0.90 1.14 0.029 13. BD ( 1) C 5 - C 6 /306. BD*( 1) C 7 - H 8 2.08 1.15 0.044 14. BD ( 2) C 5 - C 6 /107. RY*( 4) C 4 1.37 1.04 0.037 14. BD ( 2) C 5 - C 6 /137. RY*( 4) C 7 0.99 1.64 0.039 14. BD ( 2) C 5 - C 6 /295. BD*( 2) C 2 - C 7 19.41 0.27 0.065 14. BD ( 2) C 5 - C 6 /297. BD*( 2) C 3 - C 4 19.41 0.27 0.064 15. BD ( 1) C 5 - H 10 /104. RY*( 1) C 4 1.07 1.77 0.039 15. BD ( 1) C 5 - H 10 /124. RY*( 1) C 6 1.08 1.78 0.039 15. BD ( 1) C 5 - H 10 /296. BD*( 1) C 3 - C 4 3.26 1.07 0.053 15. BD ( 1) C 5 - H 10 /299. BD*( 1) C 4 - C 5 0.55 1.06 0.022 15. BD ( 1) C 5 - H 10 /301. BD*( 1) C 5 - C 6 0.56 1.06 0.022 15. BD ( 1) C 5 - H 10 /304. BD*( 1) C 6 - C 7 3.22 1.07 0.052 16. BD ( 1) C 6 - C 7 / 84. RY*( 1) C 2 0.60 1.92 0.030 16. BD ( 1) C 6 - C 7 / 85. RY*( 2) C 2 1.79 1.74 0.050 16. BD ( 1) C 6 - C 7 /114. RY*( 1) C 5 0.64 1.93 0.031 16. BD ( 1) C 6 - C 7 /115. RY*( 2) C 5 1.29 1.38 0.038 16. BD ( 1) C 6 - C 7 /289. BD*( 1) C 1 - C 2 3.56 1.04 0.055 16. BD ( 1) C 6 - C 7 /294. BD*( 1) C 2 - C 7 2.62 1.21 0.050 16. BD ( 1) C 6 - C 7 /301. BD*( 1) C 5 - C 6 1.89 1.21 0.043 16. BD ( 1) C 6 - C 7 /303. BD*( 1) C 5 - H 10 2.05 1.14 0.043 16. BD ( 1) C 6 - C 7 /305. BD*( 1) C 6 - H 9 0.89 1.14 0.028 16. BD ( 1) C 6 - C 7 /306. BD*( 1) C 7 - H 8 1.14 1.15 0.032 17. BD ( 1) C 6 - H 9 /114. RY*( 1) C 5 1.05 1.78 0.039 17. BD ( 1) C 6 - H 9 /134. RY*( 1) C 7 1.05 1.78 0.039 17. BD ( 1) C 6 - H 9 /294. BD*( 1) C 2 - C 7 3.48 1.06 0.054 17. BD ( 1) C 6 - H 9 /299. BD*( 1) C 4 - C 5 3.23 1.06 0.052 17. BD ( 1) C 6 - H 9 /301. BD*( 1) C 5 - C 6 0.55 1.06 0.022 17. BD ( 1) C 6 - H 9 /304. BD*( 1) C 6 - C 7 0.63 1.07 0.023 18. BD ( 1) C 7 - H 8 / 84. RY*( 1) C 2 1.59 1.77 0.047 18. BD ( 1) C 7 - H 8 /124. RY*( 1) C 6 1.22 1.77 0.042 18. BD ( 1) C 7 - H 8 /293. BD*( 1) C 2 - C 3 3.84 1.06 0.057 18. BD ( 1) C 7 - H 8 /294. BD*( 1) C 2 - C 7 1.13 1.06 0.031 18. BD ( 1) C 7 - H 8 /301. BD*( 1) C 5 - C 6 3.10 1.06 0.051 18. BD ( 1) C 7 - H 8 /304. BD*( 1) C 6 - C 7 0.72 1.07 0.025 18. BD ( 1) C 7 - H 8 /322. BD*( 2) C 24 - C 25 0.82 0.54 0.021 18. BD ( 1) C 7 - H 8 /332. BD*( 2) C 28 - C 29 0.82 0.54 0.020 19. BD ( 1) C 13 - C 14 / 74. RY*( 1) C 1 0.65 1.63 0.029 19. BD ( 1) C 13 - C 14 /169. RY*( 1) C 15 0.74 1.93 0.034 19. BD ( 1) C 13 - C 14 /170. RY*( 2) C 15 1.31 1.39 0.038 19. BD ( 1) C 13 - C 14 /200. RY*( 2) C 18 0.80 1.60 0.032 19. BD ( 1) C 13 - C 14 /290. BD*( 1) C 1 - C 13 1.76 1.05 0.039 19. BD ( 1) C 13 - C 14 /291. BD*( 1) C 1 - C 24 1.03 1.05 0.030 19. BD ( 1) C 13 - C 14 /308. BD*( 1) C 13 - C 18 3.34 1.22 0.057 19. BD ( 1) C 13 - C 14 /310. BD*( 1) C 14 - C 15 2.21 1.22 0.047 19. BD ( 1) C 13 - C 14 /312. BD*( 1) C 14 - H 23 1.32 1.17 0.035 19. BD ( 1) C 13 - C 14 /314. BD*( 1) C 15 - H 22 1.81 1.15 0.041 19. BD ( 1) C 13 - C 14 /320. BD*( 1) C 18 - H 19 1.90 1.16 0.042 20. BD ( 1) C 13 - C 18 / 74. RY*( 1) C 1 0.96 1.63 0.035 20. BD ( 1) C 13 - C 18 /160. RY*( 2) C 14 0.61 1.52 0.027 20. BD ( 1) C 13 - C 18 /189. RY*( 1) C 17 0.72 1.93 0.034 20. BD ( 1) C 13 - C 18 /190. RY*( 2) C 17 1.33 1.39 0.039 20. BD ( 1) C 13 - C 18 /289. BD*( 1) C 1 - C 2 0.56 1.05 0.022 20. BD ( 1) C 13 - C 18 /290. BD*( 1) C 1 - C 13 1.90 1.05 0.040 20. BD ( 1) C 13 - C 18 /292. BD*( 1) C 1 -Cl 35 0.81 0.82 0.023 20. BD ( 1) C 13 - C 18 /307. BD*( 1) C 13 - C 14 3.38 1.22 0.057 20. BD ( 1) C 13 - C 18 /312. BD*( 1) C 14 - H 23 1.94 1.17 0.043 20. BD ( 1) C 13 - C 18 /318. BD*( 1) C 17 - C 18 2.29 1.23 0.047 20. BD ( 1) C 13 - C 18 /319. BD*( 1) C 17 - H 20 1.81 1.15 0.041 20. BD ( 1) C 13 - C 18 /320. BD*( 1) C 18 - H 19 1.22 1.15 0.034 21. BD ( 2) C 13 - C 18 /161. RY*( 3) C 14 1.28 1.44 0.042 21. BD ( 2) C 13 - C 18 /192. RY*( 4) C 17 0.76 1.02 0.027 21. BD ( 2) C 13 - C 18 /289. BD*( 1) C 1 - C 2 2.04 0.61 0.034 21. BD ( 2) C 13 - C 18 /292. BD*( 1) C 1 -Cl 35 4.89 0.38 0.042 21. BD ( 2) C 13 - C 18 /311. BD*( 2) C 14 - C 15 19.20 0.27 0.065 21. BD ( 2) C 13 - C 18 /316. BD*( 2) C 16 - C 17 18.98 0.27 0.064 21. BD ( 2) C 13 - C 18 /332. BD*( 2) C 28 - C 29 0.51 0.26 0.010 22. BD ( 1) C 14 - C 15 /149. RY*( 1) C 13 1.64 1.92 0.050 22. BD ( 1) C 14 - C 15 /150. RY*( 2) C 13 0.68 1.78 0.031 22. BD ( 1) C 14 - C 15 /179. RY*( 1) C 16 0.64 1.93 0.031 22. BD ( 1) C 14 - C 15 /180. RY*( 2) C 16 1.32 1.38 0.038 22. BD ( 1) C 14 - C 15 /290. BD*( 1) C 1 - C 13 3.43 1.04 0.054 22. BD ( 1) C 14 - C 15 /307. BD*( 1) C 13 - C 14 2.68 1.22 0.051 22. BD ( 1) C 14 - C 15 /312. BD*( 1) C 14 - H 23 1.29 1.17 0.035 22. BD ( 1) C 14 - C 15 /313. BD*( 1) C 15 - C 16 1.87 1.21 0.043 22. BD ( 1) C 14 - C 15 /314. BD*( 1) C 15 - H 22 0.88 1.14 0.028 22. BD ( 1) C 14 - C 15 /317. BD*( 1) C 16 - H 21 2.03 1.14 0.043 23. BD ( 2) C 14 - C 15 /182. RY*( 4) C 16 1.19 0.96 0.033 23. BD ( 2) C 14 - C 15 /309. BD*( 2) C 13 - C 18 19.68 0.27 0.065 23. BD ( 2) C 14 - C 15 /316. BD*( 2) C 16 - C 17 19.49 0.27 0.065 24. BD ( 1) C 14 - H 23 /148. RY*( 1) H 12 0.96 1.23 0.031 24. BD ( 1) C 14 - H 23 /149. RY*( 1) C 13 1.55 1.78 0.047 24. BD ( 1) C 14 - H 23 /169. RY*( 1) C 15 1.30 1.78 0.043 24. BD ( 1) C 14 - H 23 /298. BD*( 1) C 3 - H 12 4.34 1.01 0.059 24. BD ( 1) C 14 - H 23 /307. BD*( 1) C 13 - C 14 1.11 1.07 0.031 24. BD ( 1) C 14 - H 23 /308. BD*( 1) C 13 - C 18 3.77 1.07 0.057 24. BD ( 1) C 14 - H 23 /310. BD*( 1) C 14 - C 15 0.71 1.07 0.025 24. BD ( 1) C 14 - H 23 /313. BD*( 1) C 15 - C 16 2.98 1.07 0.050 25. BD ( 1) C 15 - C 16 /159. RY*( 1) C 14 0.80 1.98 0.036 25. BD ( 1) C 15 - C 16 /160. RY*( 2) C 14 1.32 1.52 0.040 25. BD ( 1) C 15 - C 16 /189. RY*( 1) C 17 0.66 1.93 0.032 25. BD ( 1) C 15 - C 16 /190. RY*( 2) C 17 1.33 1.39 0.038 25. BD ( 1) C 15 - C 16 /310. BD*( 1) C 14 - C 15 1.94 1.22 0.043 25. BD ( 1) C 15 - C 16 /312. BD*( 1) C 14 - H 23 2.17 1.17 0.045 25. BD ( 1) C 15 - C 16 /314. BD*( 1) C 15 - H 22 0.91 1.14 0.029 25. BD ( 1) C 15 - C 16 /315. BD*( 1) C 16 - C 17 1.85 1.21 0.042 25. BD ( 1) C 15 - C 16 /317. BD*( 1) C 16 - H 21 0.89 1.14 0.029 25. BD ( 1) C 15 - C 16 /319. BD*( 1) C 17 - H 20 2.05 1.14 0.043 26. BD ( 1) C 15 - H 22 /159. RY*( 1) C 14 1.06 1.83 0.039 26. BD ( 1) C 15 - H 22 /179. RY*( 1) C 16 1.06 1.78 0.039 26. BD ( 1) C 15 - H 22 /307. BD*( 1) C 13 - C 14 3.47 1.07 0.054 26. BD ( 1) C 15 - H 22 /310. BD*( 1) C 14 - C 15 0.62 1.07 0.023 26. BD ( 1) C 15 - H 22 /313. BD*( 1) C 15 - C 16 0.56 1.06 0.022 26. BD ( 1) C 15 - H 22 /315. BD*( 1) C 16 - C 17 3.21 1.06 0.052 27. BD ( 1) C 16 - C 17 /169. RY*( 1) C 15 0.65 1.93 0.032 27. BD ( 1) C 16 - C 17 /170. RY*( 2) C 15 1.35 1.38 0.039 27. BD ( 1) C 16 - C 17 /199. RY*( 1) C 18 1.03 1.92 0.040 27. BD ( 1) C 16 - C 17 /200. RY*( 2) C 18 0.93 1.59 0.034 27. BD ( 1) C 16 - C 17 /313. BD*( 1) C 15 - C 16 1.86 1.21 0.042 27. BD ( 1) C 16 - C 17 /314. BD*( 1) C 15 - H 22 2.06 1.14 0.043 27. BD ( 1) C 16 - C 17 /317. BD*( 1) C 16 - H 21 0.90 1.14 0.029 27. BD ( 1) C 16 - C 17 /318. BD*( 1) C 17 - C 18 1.94 1.22 0.043 27. BD ( 1) C 16 - C 17 /319. BD*( 1) C 17 - H 20 0.90 1.14 0.029 27. BD ( 1) C 16 - C 17 /320. BD*( 1) C 18 - H 19 2.09 1.15 0.044 28. BD ( 2) C 16 - C 17 /172. RY*( 4) C 15 1.34 1.02 0.036 28. BD ( 2) C 16 - C 17 /202. RY*( 4) C 18 0.70 1.71 0.034 28. BD ( 2) C 16 - C 17 /309. BD*( 2) C 13 - C 18 19.62 0.27 0.065 28. BD ( 2) C 16 - C 17 /311. BD*( 2) C 14 - C 15 19.23 0.27 0.064 29. BD ( 1) C 16 - H 21 /169. RY*( 1) C 15 1.07 1.78 0.039 29. BD ( 1) C 16 - H 21 /189. RY*( 1) C 17 1.07 1.78 0.039 29. BD ( 1) C 16 - H 21 /310. BD*( 1) C 14 - C 15 3.25 1.07 0.053 29. BD ( 1) C 16 - H 21 /313. BD*( 1) C 15 - C 16 0.55 1.06 0.022 29. BD ( 1) C 16 - H 21 /315. BD*( 1) C 16 - C 17 0.55 1.06 0.022 29. BD ( 1) C 16 - H 21 /318. BD*( 1) C 17 - C 18 3.22 1.07 0.052 30. BD ( 1) C 17 - C 18 /150. RY*( 2) C 13 1.80 1.78 0.051 30. BD ( 1) C 17 - C 18 /179. RY*( 1) C 16 0.64 1.93 0.032 30. BD ( 1) C 17 - C 18 /180. RY*( 2) C 16 1.29 1.38 0.038 30. BD ( 1) C 17 - C 18 /290. BD*( 1) C 1 - C 13 3.53 1.04 0.055 30. BD ( 1) C 17 - C 18 /308. BD*( 1) C 13 - C 18 2.69 1.21 0.051 30. BD ( 1) C 17 - C 18 /315. BD*( 1) C 16 - C 17 1.90 1.21 0.043 30. BD ( 1) C 17 - C 18 /317. BD*( 1) C 16 - H 21 2.04 1.14 0.043 30. BD ( 1) C 17 - C 18 /319. BD*( 1) C 17 - H 20 0.89 1.14 0.029 30. BD ( 1) C 17 - C 18 /320. BD*( 1) C 18 - H 19 1.21 1.15 0.033 31. BD ( 1) C 17 - H 20 /179. RY*( 1) C 16 1.05 1.78 0.039 31. BD ( 1) C 17 - H 20 /199. RY*( 1) C 18 1.07 1.77 0.039 31. BD ( 1) C 17 - H 20 /308. BD*( 1) C 13 - C 18 3.51 1.06 0.055 31. BD ( 1) C 17 - H 20 /313. BD*( 1) C 15 - C 16 3.22 1.06 0.052 31. BD ( 1) C 17 - H 20 /315. BD*( 1) C 16 - C 17 0.55 1.06 0.022 31. BD ( 1) C 17 - H 20 /318. BD*( 1) C 17 - C 18 0.65 1.07 0.024 32. BD ( 1) C 18 - H 19 /149. RY*( 1) C 13 1.57 1.77 0.047 32. BD ( 1) C 18 - H 19 /189. RY*( 1) C 17 1.28 1.77 0.043 32. BD ( 1) C 18 - H 19 /307. BD*( 1) C 13 - C 14 3.81 1.06 0.057 32. BD ( 1) C 18 - H 19 /308. BD*( 1) C 13 - C 18 1.16 1.06 0.031 32. BD ( 1) C 18 - H 19 /315. BD*( 1) C 16 - C 17 3.08 1.06 0.051 32. BD ( 1) C 18 - H 19 /318. BD*( 1) C 17 - C 18 0.76 1.07 0.026 32. BD ( 1) C 18 - H 19 /322. BD*( 2) C 24 - C 25 0.58 0.55 0.017 32. BD ( 1) C 18 - H 19 /332. BD*( 2) C 28 - C 29 2.09 0.54 0.033 33. BD ( 1) C 24 - C 25 / 75. RY*( 2) C 1 1.01 1.68 0.037 33. BD ( 1) C 24 - C 25 /234. RY*( 1) C 26 0.72 1.93 0.033 33. BD ( 1) C 24 - C 25 /235. RY*( 2) C 26 1.42 1.39 0.040 33. BD ( 1) C 24 - C 25 /265. RY*( 2) C 29 0.67 1.49 0.028 33. BD ( 1) C 24 - C 25 /290. BD*( 1) C 1 - C 13 0.52 1.05 0.021 33. BD ( 1) C 24 - C 25 /291. BD*( 1) C 1 - C 24 1.84 1.06 0.040 33. BD ( 1) C 24 - C 25 /323. BD*( 1) C 24 - C 29 3.53 1.21 0.058 33. BD ( 1) C 24 - C 25 /324. BD*( 1) C 25 - C 26 2.13 1.22 0.046 33. BD ( 1) C 24 - C 25 /325. BD*( 1) C 25 - H 34 1.16 1.15 0.033 33. BD ( 1) C 24 - C 25 /328. BD*( 1) C 26 - H 33 1.82 1.15 0.041 33. BD ( 1) C 24 - C 25 /334. BD*( 1) C 29 - H 30 1.99 1.15 0.043 34. BD ( 2) C 24 - C 25 /237. RY*( 4) C 26 0.95 0.97 0.030 34. BD ( 2) C 24 - C 25 /266. RY*( 3) C 29 0.89 1.68 0.038 34. BD ( 2) C 24 - C 25 /289. BD*( 1) C 1 - C 2 2.85 0.62 0.040 34. BD ( 2) C 24 - C 25 /290. BD*( 1) C 1 - C 13 2.19 0.62 0.036 34. BD ( 2) C 24 - C 25 /327. BD*( 2) C 26 - C 27 18.89 0.27 0.064 34. BD ( 2) C 24 - C 25 /332. BD*( 2) C 28 - C 29 18.86 0.27 0.063 35. BD ( 1) C 24 - C 29 / 75. RY*( 2) C 1 1.37 1.69 0.043 35. BD ( 1) C 24 - C 29 /224. RY*( 1) C 25 0.60 1.90 0.030 35. BD ( 1) C 24 - C 29 /254. RY*( 1) C 28 0.81 1.94 0.036 35. BD ( 1) C 24 - C 29 /255. RY*( 2) C 28 1.35 1.40 0.039 35. BD ( 1) C 24 - C 29 /291. BD*( 1) C 1 - C 24 1.92 1.07 0.041 35. BD ( 1) C 24 - C 29 /292. BD*( 1) C 1 -Cl 35 1.68 0.83 0.033 35. BD ( 1) C 24 - C 29 /321. BD*( 1) C 24 - C 25 3.32 1.23 0.057 35. BD ( 1) C 24 - C 29 /325. BD*( 1) C 25 - H 34 1.80 1.16 0.041 35. BD ( 1) C 24 - C 29 /331. BD*( 1) C 28 - C 29 2.31 1.23 0.048 35. BD ( 1) C 24 - C 29 /333. BD*( 1) C 28 - H 31 1.80 1.16 0.041 35. BD ( 1) C 24 - C 29 /334. BD*( 1) C 29 - H 30 0.98 1.15 0.030 36. BD ( 1) C 25 - C 26 /214. RY*( 1) C 24 1.86 1.90 0.053 36. BD ( 1) C 25 - C 26 /244. RY*( 1) C 27 0.60 1.93 0.030 36. BD ( 1) C 25 - C 26 /245. RY*( 2) C 27 1.35 1.38 0.039 36. BD ( 1) C 25 - C 26 /291. BD*( 1) C 1 - C 24 3.47 1.05 0.054 36. BD ( 1) C 25 - C 26 /321. BD*( 1) C 24 - C 25 2.57 1.22 0.050 36. BD ( 1) C 25 - C 26 /325. BD*( 1) C 25 - H 34 1.07 1.14 0.031 36. BD ( 1) C 25 - C 26 /326. BD*( 1) C 26 - C 27 1.86 1.21 0.042 36. BD ( 1) C 25 - C 26 /328. BD*( 1) C 26 - H 33 0.88 1.14 0.028 36. BD ( 1) C 25 - C 26 /330. BD*( 1) C 27 - H 32 2.05 1.14 0.043 37. BD ( 1) C 25 - H 34 /214. RY*( 1) C 24 1.25 1.74 0.042 37. BD ( 1) C 25 - H 34 /234. RY*( 1) C 26 1.07 1.77 0.039 37. BD ( 1) C 25 - H 34 /321. BD*( 1) C 24 - C 25 1.18 1.06 0.032 37. BD ( 1) C 25 - H 34 /323. BD*( 1) C 24 - C 29 3.98 1.05 0.058 37. BD ( 1) C 25 - H 34 /324. BD*( 1) C 25 - C 26 0.73 1.06 0.025 37. BD ( 1) C 25 - H 34 /326. BD*( 1) C 26 - C 27 3.11 1.06 0.051 38. BD ( 1) C 26 - C 27 /225. RY*( 2) C 25 1.90 1.47 0.047 38. BD ( 1) C 26 - C 27 /254. RY*( 1) C 28 0.59 1.92 0.030 38. BD ( 1) C 26 - C 27 /255. RY*( 2) C 28 1.43 1.39 0.040 38. BD ( 1) C 26 - C 27 /324. BD*( 1) C 25 - C 26 1.88 1.22 0.043 38. BD ( 1) C 26 - C 27 /325. BD*( 1) C 25 - H 34 2.06 1.15 0.043 38. BD ( 1) C 26 - C 27 /328. BD*( 1) C 26 - H 33 0.90 1.15 0.029 38. BD ( 1) C 26 - C 27 /329. BD*( 1) C 27 - C 28 1.86 1.21 0.042 38. BD ( 1) C 26 - C 27 /330. BD*( 1) C 27 - H 32 0.91 1.14 0.029 38. BD ( 1) C 26 - C 27 /333. BD*( 1) C 28 - H 31 2.07 1.14 0.044 39. BD ( 2) C 26 - C 27 /227. RY*( 4) C 25 1.07 1.64 0.041 39. BD ( 2) C 26 - C 27 /257. RY*( 4) C 28 1.42 1.19 0.040 39. BD ( 2) C 26 - C 27 /322. BD*( 2) C 24 - C 25 19.53 0.27 0.065 39. BD ( 2) C 26 - C 27 /332. BD*( 2) C 28 - C 29 19.86 0.26 0.065 40. BD ( 1) C 26 - H 33 /224. RY*( 1) C 25 0.91 1.74 0.036 40. BD ( 1) C 26 - H 33 /244. RY*( 1) C 27 1.05 1.78 0.039 40. BD ( 1) C 26 - H 33 /321. BD*( 1) C 24 - C 25 3.43 1.07 0.054 40. BD ( 1) C 26 - H 33 /324. BD*( 1) C 25 - C 26 0.62 1.07 0.023 40. BD ( 1) C 26 - H 33 /326. BD*( 1) C 26 - C 27 0.56 1.06 0.022 40. BD ( 1) C 26 - H 33 /329. BD*( 1) C 27 - C 28 3.26 1.06 0.052 41. BD ( 1) C 27 - C 28 /234. RY*( 1) C 26 0.70 1.93 0.033 41. BD ( 1) C 27 - C 28 /235. RY*( 2) C 26 1.29 1.39 0.038 41. BD ( 1) C 27 - C 28 /264. RY*( 1) C 29 0.91 1.92 0.037 41. BD ( 1) C 27 - C 28 /265. RY*( 2) C 29 1.08 1.49 0.036 41. BD ( 1) C 27 - C 28 /326. BD*( 1) C 26 - C 27 1.84 1.22 0.042 41. BD ( 1) C 27 - C 28 /328. BD*( 1) C 26 - H 33 2.02 1.15 0.043 41. BD ( 1) C 27 - C 28 /330. BD*( 1) C 27 - H 32 0.89 1.15 0.029 41. BD ( 1) C 27 - C 28 /331. BD*( 1) C 28 - C 29 2.08 1.21 0.045 41. BD ( 1) C 27 - C 28 /333. BD*( 1) C 28 - H 31 0.92 1.14 0.029 41. BD ( 1) C 27 - C 28 /334. BD*( 1) C 29 - H 30 2.15 1.14 0.044 42. BD ( 1) C 27 - H 32 /234. RY*( 1) C 26 1.08 1.78 0.039 42. BD ( 1) C 27 - H 32 /254. RY*( 1) C 28 1.06 1.77 0.039 42. BD ( 1) C 27 - H 32 /324. BD*( 1) C 25 - C 26 3.20 1.07 0.052 42. BD ( 1) C 27 - H 32 /326. BD*( 1) C 26 - C 27 0.57 1.06 0.022 42. BD ( 1) C 27 - H 32 /329. BD*( 1) C 27 - C 28 0.56 1.06 0.022 42. BD ( 1) C 27 - H 32 /331. BD*( 1) C 28 - C 29 3.30 1.06 0.053 43. BD ( 1) C 28 - C 29 /215. RY*( 2) C 24 2.17 1.81 0.056 43. BD ( 1) C 28 - C 29 /244. RY*( 1) C 27 0.71 1.93 0.033 43. BD ( 1) C 28 - C 29 /245. RY*( 2) C 27 1.29 1.39 0.038 43. BD ( 1) C 28 - C 29 /291. BD*( 1) C 1 - C 24 3.48 1.06 0.054 43. BD ( 1) C 28 - C 29 /323. BD*( 1) C 24 - C 29 2.90 1.21 0.053 43. BD ( 1) C 28 - C 29 /329. BD*( 1) C 27 - C 28 1.95 1.22 0.044 43. BD ( 1) C 28 - C 29 /330. BD*( 1) C 27 - H 32 1.96 1.15 0.042 43. BD ( 1) C 28 - C 29 /333. BD*( 1) C 28 - H 31 0.94 1.15 0.029 43. BD ( 1) C 28 - C 29 /334. BD*( 1) C 29 - H 30 1.08 1.15 0.032 44. BD ( 2) C 28 - C 29 /247. RY*( 4) C 27 1.01 0.97 0.030 44. BD ( 2) C 28 - C 29 /306. BD*( 1) C 7 - H 8 0.90 0.73 0.025 44. BD ( 2) C 28 - C 29 /320. BD*( 1) C 18 - H 19 1.65 0.73 0.034 44. BD ( 2) C 28 - C 29 /322. BD*( 2) C 24 - C 25 18.14 0.28 0.063 44. BD ( 2) C 28 - C 29 /327. BD*( 2) C 26 - C 27 18.86 0.27 0.064 45. BD ( 1) C 28 - H 31 /244. RY*( 1) C 27 1.06 1.78 0.039 45. BD ( 1) C 28 - H 31 /264. RY*( 1) C 29 1.07 1.77 0.039 45. BD ( 1) C 28 - H 31 /323. BD*( 1) C 24 - C 29 3.52 1.05 0.054 45. BD ( 1) C 28 - H 31 /326. BD*( 1) C 26 - C 27 3.19 1.06 0.052 45. BD ( 1) C 28 - H 31 /329. BD*( 1) C 27 - C 28 0.57 1.06 0.022 45. BD ( 1) C 28 - H 31 /331. BD*( 1) C 28 - C 29 0.68 1.06 0.024 46. BD ( 1) C 29 - H 30 /214. RY*( 1) C 24 1.69 1.75 0.049 46. BD ( 1) C 29 - H 30 /254. RY*( 1) C 28 1.16 1.77 0.041 46. BD ( 1) C 29 - H 30 /321. BD*( 1) C 24 - C 25 3.87 1.07 0.057 46. BD ( 1) C 29 - H 30 /323. BD*( 1) C 24 - C 29 0.92 1.06 0.028 46. BD ( 1) C 29 - H 30 /329. BD*( 1) C 27 - C 28 3.01 1.06 0.051 46. BD ( 1) C 29 - H 30 /331. BD*( 1) C 28 - C 29 0.80 1.06 0.026 47. CR ( 1) C 1 / 84. RY*( 1) C 2 0.99 11.38 0.095 47. CR ( 1) C 1 /149. RY*( 1) C 13 0.96 11.38 0.094 47. CR ( 1) C 1 /214. RY*( 1) C 24 0.91 11.35 0.091 47. CR ( 1) C 1 /292. BD*( 1) C 1 -Cl 35 1.69 10.27 0.119 47. CR ( 1) C 1 /294. BD*( 1) C 2 - C 7 0.50 10.67 0.066 47. CR ( 1) C 1 /321. BD*( 1) C 24 - C 25 0.54 10.67 0.068 47. CR ( 1) C 1 /323. BD*( 1) C 24 - C 29 0.51 10.66 0.066 48. CR ( 1) C 2 / 76. RY*( 3) C 1 1.32 10.94 0.107 48. CR ( 1) C 2 / 95. RY*( 2) C 3 1.50 10.89 0.114 48. CR ( 1) C 2 /135. RY*( 2) C 7 1.26 10.99 0.105 48. CR ( 1) C 2 /296. BD*( 1) C 3 - C 4 0.59 10.61 0.071 48. CR ( 1) C 2 /298. BD*( 1) C 3 - H 12 0.65 10.55 0.074 48. CR ( 1) C 2 /304. BD*( 1) C 6 - C 7 0.60 10.61 0.071 48. CR ( 1) C 2 /306. BD*( 1) C 7 - H 8 0.62 10.54 0.072 49. CR ( 1) C 3 / 85. RY*( 2) C 2 1.98 11.12 0.133 49. CR ( 1) C 3 /105. RY*( 2) C 4 1.57 10.77 0.116 49. CR ( 1) C 3 /148. RY*( 1) H 12 0.60 10.76 0.072 49. CR ( 1) C 3 /289. BD*( 1) C 1 - C 2 0.89 10.43 0.087 49. CR ( 1) C 3 /294. BD*( 1) C 2 - C 7 0.89 10.60 0.087 49. CR ( 1) C 3 /299. BD*( 1) C 4 - C 5 0.63 10.59 0.073 49. CR ( 1) C 3 /300. BD*( 1) C 4 - H 11 0.57 10.52 0.070 50. CR ( 1) C 4 / 95. RY*( 2) C 3 1.19 10.88 0.102 50. CR ( 1) C 4 / 98. RY*( 5) C 3 0.55 11.15 0.070 50. CR ( 1) C 4 /115. RY*( 2) C 5 1.52 10.77 0.114 50. CR ( 1) C 4 /293. BD*( 1) C 2 - C 3 0.75 10.60 0.080 50. CR ( 1) C 4 /298. BD*( 1) C 3 - H 12 0.67 10.55 0.075 50. CR ( 1) C 4 /301. BD*( 1) C 5 - C 6 0.64 10.60 0.074 50. CR ( 1) C 4 /303. BD*( 1) C 5 - H 10 0.60 10.53 0.071 51. CR ( 1) C 5 /105. RY*( 2) C 4 1.41 10.77 0.110 51. CR ( 1) C 5 /125. RY*( 2) C 6 1.47 10.77 0.112 51. CR ( 1) C 5 /296. BD*( 1) C 3 - C 4 0.65 10.60 0.074 51. CR ( 1) C 5 /300. BD*( 1) C 4 - H 11 0.60 10.53 0.071 51. CR ( 1) C 5 /304. BD*( 1) C 6 - C 7 0.64 10.61 0.074 51. CR ( 1) C 5 /305. BD*( 1) C 6 - H 9 0.60 10.53 0.071 52. CR ( 1) C 6 /115. RY*( 2) C 5 1.51 10.77 0.114 52. CR ( 1) C 6 /135. RY*( 2) C 7 1.36 10.98 0.109 52. CR ( 1) C 6 /138. RY*( 5) C 7 0.52 11.12 0.068 52. CR ( 1) C 6 /294. BD*( 1) C 2 - C 7 0.74 10.60 0.080 52. CR ( 1) C 6 /299. BD*( 1) C 4 - C 5 0.64 10.60 0.074 52. CR ( 1) C 6 /303. BD*( 1) C 5 - H 10 0.60 10.53 0.071 52. CR ( 1) C 6 /306. BD*( 1) C 7 - H 8 0.63 10.54 0.073 53. CR ( 1) C 7 / 84. RY*( 1) C 2 1.05 11.30 0.097 53. CR ( 1) C 7 / 85. RY*( 2) C 2 1.26 11.12 0.106 53. CR ( 1) C 7 /125. RY*( 2) C 6 1.54 10.76 0.115 53. CR ( 1) C 7 /144. RY*( 1) H 8 0.60 10.77 0.072 53. CR ( 1) C 7 /289. BD*( 1) C 1 - C 2 0.95 10.42 0.090 53. CR ( 1) C 7 /293. BD*( 1) C 2 - C 3 0.93 10.59 0.089 53. CR ( 1) C 7 /301. BD*( 1) C 5 - C 6 0.64 10.59 0.073 53. CR ( 1) C 7 /305. BD*( 1) C 6 - H 9 0.57 10.52 0.070 54. CR ( 1) C 13 / 76. RY*( 3) C 1 1.09 10.94 0.097 54. CR ( 1) C 13 /160. RY*( 2) C 14 1.49 10.91 0.114 54. CR ( 1) C 13 /200. RY*( 2) C 18 1.27 10.98 0.105 54. CR ( 1) C 13 /310. BD*( 1) C 14 - C 15 0.58 10.61 0.071 54. CR ( 1) C 13 /312. BD*( 1) C 14 - H 23 0.64 10.56 0.074 54. CR ( 1) C 13 /318. BD*( 1) C 17 - C 18 0.61 10.61 0.072 54. CR ( 1) C 13 /320. BD*( 1) C 18 - H 19 0.63 10.54 0.073 55. CR ( 1) C 14 /150. RY*( 2) C 13 2.04 11.16 0.135 55. CR ( 1) C 14 /170. RY*( 2) C 15 1.55 10.77 0.115 55. CR ( 1) C 14 /213. RY*( 1) H 23 0.63 10.79 0.074 55. CR ( 1) C 14 /290. BD*( 1) C 1 - C 13 0.90 10.43 0.087 55. CR ( 1) C 14 /308. BD*( 1) C 13 - C 18 0.90 10.60 0.087 55. CR ( 1) C 14 /313. BD*( 1) C 15 - C 16 0.63 10.59 0.073 55. CR ( 1) C 14 /314. BD*( 1) C 15 - H 22 0.57 10.52 0.069 56. CR ( 1) C 15 /160. RY*( 2) C 14 1.16 10.90 0.100 56. CR ( 1) C 15 /163. RY*( 5) C 14 0.60 11.15 0.073 56. CR ( 1) C 15 /180. RY*( 2) C 16 1.52 10.77 0.114 56. CR ( 1) C 15 /307. BD*( 1) C 13 - C 14 0.75 10.61 0.080 56. CR ( 1) C 15 /312. BD*( 1) C 14 - H 23 0.66 10.56 0.075 56. CR ( 1) C 15 /315. BD*( 1) C 16 - C 17 0.64 10.60 0.074 56. CR ( 1) C 15 /317. BD*( 1) C 16 - H 21 0.60 10.53 0.071 57. CR ( 1) C 16 /170. RY*( 2) C 15 1.43 10.77 0.111 57. CR ( 1) C 16 /190. RY*( 2) C 17 1.46 10.77 0.112 57. CR ( 1) C 16 /310. BD*( 1) C 14 - C 15 0.64 10.61 0.074 57. CR ( 1) C 16 /314. BD*( 1) C 15 - H 22 0.60 10.53 0.071 57. CR ( 1) C 16 /318. BD*( 1) C 17 - C 18 0.64 10.61 0.074 57. CR ( 1) C 16 /319. BD*( 1) C 17 - H 20 0.60 10.53 0.071 58. CR ( 1) C 17 /180. RY*( 2) C 16 1.51 10.77 0.114 58. CR ( 1) C 17 /200. RY*( 2) C 18 1.38 10.98 0.110 58. CR ( 1) C 17 /308. BD*( 1) C 13 - C 18 0.76 10.60 0.080 58. CR ( 1) C 17 /313. BD*( 1) C 15 - C 16 0.64 10.60 0.074 58. CR ( 1) C 17 /317. BD*( 1) C 16 - H 21 0.60 10.53 0.071 58. CR ( 1) C 17 /320. BD*( 1) C 18 - H 19 0.64 10.54 0.074 59. CR ( 1) C 18 /149. RY*( 1) C 13 1.19 11.30 0.104 59. CR ( 1) C 18 /150. RY*( 2) C 13 1.06 11.16 0.097 59. CR ( 1) C 18 /190. RY*( 2) C 17 1.54 10.76 0.115 59. CR ( 1) C 18 /209. RY*( 1) H 19 0.65 10.77 0.075 59. CR ( 1) C 18 /290. BD*( 1) C 1 - C 13 0.94 10.42 0.089 59. CR ( 1) C 18 /307. BD*( 1) C 13 - C 14 0.92 10.59 0.088 59. CR ( 1) C 18 /315. BD*( 1) C 16 - C 17 0.64 10.59 0.073 59. CR ( 1) C 18 /319. BD*( 1) C 17 - H 20 0.57 10.52 0.070 60. CR ( 1) C 24 / 74. RY*( 1) C 1 1.46 11.01 0.113 60. CR ( 1) C 24 /225. RY*( 2) C 25 1.64 10.86 0.119 60. CR ( 1) C 24 /265. RY*( 2) C 29 1.29 10.87 0.106 60. CR ( 1) C 24 /324. BD*( 1) C 25 - C 26 0.59 10.60 0.071 60. CR ( 1) C 24 /325. BD*( 1) C 25 - H 34 0.59 10.53 0.071 60. CR ( 1) C 24 /331. BD*( 1) C 28 - C 29 0.59 10.60 0.071 60. CR ( 1) C 24 /334. BD*( 1) C 29 - H 30 0.63 10.53 0.073 61. CR ( 1) C 25 /215. RY*( 2) C 24 2.20 11.18 0.140 61. CR ( 1) C 25 /235. RY*( 2) C 26 1.51 10.76 0.114 61. CR ( 1) C 25 /278. RY*( 1) H 34 0.59 10.68 0.071 61. CR ( 1) C 25 /291. BD*( 1) C 1 - C 24 0.89 10.43 0.087 61. CR ( 1) C 25 /323. BD*( 1) C 24 - C 29 0.96 10.58 0.090 61. CR ( 1) C 25 /326. BD*( 1) C 26 - C 27 0.64 10.59 0.074 61. CR ( 1) C 25 /328. BD*( 1) C 26 - H 33 0.57 10.52 0.069 62. CR ( 1) C 26 /224. RY*( 1) C 25 0.70 11.28 0.079 62. CR ( 1) C 26 /225. RY*( 2) C 25 0.99 10.86 0.093 62. CR ( 1) C 26 /245. RY*( 2) C 27 1.50 10.77 0.113 62. CR ( 1) C 26 /321. BD*( 1) C 24 - C 25 0.72 10.60 0.079 62. CR ( 1) C 26 /325. BD*( 1) C 25 - H 34 0.61 10.53 0.072 62. CR ( 1) C 26 /329. BD*( 1) C 27 - C 28 0.64 10.60 0.074 62. CR ( 1) C 26 /330. BD*( 1) C 27 - H 32 0.60 10.53 0.071 63. CR ( 1) C 27 /235. RY*( 2) C 26 1.50 10.77 0.114 63. CR ( 1) C 27 /255. RY*( 2) C 28 1.40 10.77 0.110 63. CR ( 1) C 27 /324. BD*( 1) C 25 - C 26 0.63 10.61 0.073 63. CR ( 1) C 27 /328. BD*( 1) C 26 - H 33 0.60 10.53 0.071 63. CR ( 1) C 27 /331. BD*( 1) C 28 - C 29 0.66 10.60 0.075 63. CR ( 1) C 27 /333. BD*( 1) C 28 - H 31 0.61 10.53 0.072 64. CR ( 1) C 28 /245. RY*( 2) C 27 1.54 10.77 0.115 64. CR ( 1) C 28 /265. RY*( 2) C 29 1.56 10.87 0.116 64. CR ( 1) C 28 /268. RY*( 5) C 29 0.51 11.41 0.068 64. CR ( 1) C 28 /323. BD*( 1) C 24 - C 29 0.78 10.59 0.082 64. CR ( 1) C 28 /326. BD*( 1) C 26 - C 27 0.64 10.60 0.073 64. CR ( 1) C 28 /330. BD*( 1) C 27 - H 32 0.59 10.53 0.071 64. CR ( 1) C 28 /334. BD*( 1) C 29 - H 30 0.66 10.53 0.075 65. CR ( 1) C 29 /214. RY*( 1) C 24 1.68 11.28 0.123 65. CR ( 1) C 29 /215. RY*( 2) C 24 0.88 11.18 0.089 65. CR ( 1) C 29 /255. RY*( 2) C 28 1.62 10.77 0.118 65. CR ( 1) C 29 /274. RY*( 1) H 30 0.51 10.69 0.066 65. CR ( 1) C 29 /291. BD*( 1) C 1 - C 24 0.93 10.43 0.089 65. CR ( 1) C 29 /321. BD*( 1) C 24 - C 25 0.86 10.60 0.086 65. CR ( 1) C 29 /329. BD*( 1) C 27 - C 28 0.64 10.59 0.074 65. CR ( 1) C 29 /333. BD*( 1) C 28 - H 31 0.58 10.52 0.070 67. CR ( 2)Cl 35 / 75. RY*( 2) C 1 1.81 11.58 0.130 71. LP ( 1)Cl 35 / 74. RY*( 1) C 1 0.87 1.87 0.036 71. LP ( 1)Cl 35 / 75. RY*( 2) C 1 3.26 1.92 0.071 71. LP ( 1)Cl 35 /291. BD*( 1) C 1 - C 24 0.60 1.30 0.025 71. LP ( 1)Cl 35 /325. BD*( 1) C 25 - H 34 0.54 1.39 0.024 72. LP ( 2)Cl 35 / 76. RY*( 3) C 1 1.27 1.18 0.035 72. LP ( 2)Cl 35 /289. BD*( 1) C 1 - C 2 3.85 0.68 0.046 72. LP ( 2)Cl 35 /290. BD*( 1) C 1 - C 13 2.87 0.68 0.040 72. LP ( 2)Cl 35 /295. BD*( 2) C 2 - C 7 0.89 0.34 0.017 72. LP ( 2)Cl 35 /309. BD*( 2) C 13 - C 18 0.71 0.34 0.015 73. LP ( 3)Cl 35 / 74. RY*( 1) C 1 0.70 1.27 0.027 73. LP ( 3)Cl 35 /289. BD*( 1) C 1 - C 2 0.89 0.69 0.022 73. LP ( 3)Cl 35 /290. BD*( 1) C 1 - C 13 1.85 0.69 0.032 73. LP ( 3)Cl 35 /291. BD*( 1) C 1 - C 24 4.46 0.69 0.050 73. LP ( 3)Cl 35 /323. BD*( 1) C 24 - C 29 0.54 0.84 0.019 73. LP ( 3)Cl 35 /324. BD*( 1) C 25 - C 26 0.91 0.86 0.025 73. LP ( 3)Cl 35 /325. BD*( 1) C 25 - H 34 2.53 0.79 0.040 295. BD*( 2) C 2 - C 7 / 86. RY*( 3) C 2 0.55 0.74 0.043 295. BD*( 2) C 2 - C 7 /136. RY*( 3) C 7 1.46 1.22 0.090 295. BD*( 2) C 2 - C 7 /290. BD*( 1) C 1 - C 13 0.96 0.34 0.037 295. BD*( 2) C 2 - C 7 /292. BD*( 1) C 1 -Cl 35 3.75 0.11 0.040 297. BD*( 2) C 3 - C 4 / 97. RY*( 4) C 3 0.85 1.51 0.080 297. BD*( 2) C 3 - C 4 /107. RY*( 4) C 4 1.21 0.77 0.068 302. BD*( 2) C 5 - C 6 /117. RY*( 4) C 5 1.78 0.69 0.078 302. BD*( 2) C 5 - C 6 /127. RY*( 4) C 6 2.04 0.72 0.085 309. BD*( 2) C 13 - C 18 /151. RY*( 3) C 13 0.60 0.73 0.044 309. BD*( 2) C 13 - C 18 /201. RY*( 3) C 18 1.32 1.20 0.085 309. BD*( 2) C 13 - C 18 /289. BD*( 1) C 1 - C 2 0.83 0.34 0.034 309. BD*( 2) C 13 - C 18 /292. BD*( 1) C 1 -Cl 35 4.28 0.11 0.043 311. BD*( 2) C 14 - C 15 /162. RY*( 4) C 14 1.10 1.42 0.088 311. BD*( 2) C 14 - C 15 /172. RY*( 4) C 15 1.28 0.76 0.070 316. BD*( 2) C 16 - C 17 /182. RY*( 4) C 16 1.73 0.69 0.077 316. BD*( 2) C 16 - C 17 /192. RY*( 4) C 17 2.03 0.75 0.086 322. BD*( 2) C 24 - C 25 /226. RY*( 3) C 25 1.57 1.18 0.095 322. BD*( 2) C 24 - C 25 /289. BD*( 1) C 1 - C 2 1.18 0.35 0.042 322. BD*( 2) C 24 - C 25 /290. BD*( 1) C 1 - C 13 0.80 0.35 0.034 327. BD*( 2) C 26 - C 27 /237. RY*( 4) C 26 1.98 0.70 0.083 327. BD*( 2) C 26 - C 27 /247. RY*( 4) C 27 1.90 0.69 0.081 332. BD*( 2) C 28 - C 29 /256. RY*( 3) C 28 0.75 1.68 0.078 332. BD*( 2) C 28 - C 29 /257. RY*( 4) C 28 0.70 0.92 0.056 332. BD*( 2) C 28 - C 29 /267. RY*( 4) C 29 1.17 1.26 0.084 332. BD*( 2) C 28 - C 29 /295. BD*( 2) C 2 - C 7 2.19 0.01 0.007 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C19H15Cl) 1. BD ( 1) C 1 - C 2 1.96452 -0.62339 296(v),322(v),304(v),294(g) 309(v),293(g),290(g),94(v) 291(g),308(v),134(v),321(v) 151(v),216(v),279(v),150(v) 2. BD ( 1) C 1 - C 13 1.96487 -0.62359 310(v),295(v),318(v),308(g) 307(g),289(g),159(v),321(v) 291(g),322(v),294(v),199(v) 86(v),216(v),279(v) 3. BD ( 1) C 1 - C 24 1.97253 -0.62563 293(v),307(v),321(g),324(v) 331(v),224(v),289(g),323(g) 290(g),85(v),150(v),264(v) 4. BD ( 1) C 1 -Cl 35 1.97728 -0.70336 323(v),309(v),295(v),294(v) 151(v),86(v),308(v),215(v) 5. BD ( 1) C 2 - C 3 1.97700 -0.67634 294(g),296(g),306(v),300(v) 289(g),105(v),298(g),291(v) 135(v),104(v),74(v) 6. BD ( 1) C 2 - C 7 1.97573 -0.67422 293(g),304(g),298(v),289(g) 305(v),125(v),306(g),74(v) 292(v),124(v),95(v) 7. BD ( 2) C 2 - C 7 1.66001 -0.23851 297(v),302(v),292(v),290(v) 96(v),127(v) 8. BD ( 1) C 3 - C 4 1.98068 -0.67018 289(v),293(g),303(v),299(g) 84(v),115(v),298(g),300(g) 85(v),114(v) 9. BD ( 2) C 3 - C 4 1.67125 -0.23857 295(v),302(v),117(v) 10. BD ( 1) C 3 - H 12 1.97253 -0.52361 312(r),294(v),299(v),84(v) 104(v),213(r),293(g),296(g) 11. BD ( 1) C 4 - C 5 1.98319 -0.67040 298(v),305(v),296(g),301(g) 125(v),95(v),300(g),303(g) 94(v),124(v) 12. BD ( 1) C 4 - H 11 1.98456 -0.51925 293(v),301(v),114(v),94(v) 296(g),299(g) 13. BD ( 1) C 5 - C 6 1.98355 -0.66936 306(v),300(v),304(g),299(g) 105(v),134(v),135(v),303(g) 305(g),104(v) 14. BD ( 2) C 5 - C 6 1.66653 -0.23693 297(v),295(v),107(v),137(v) 15. BD ( 1) C 5 - H 10 1.98478 -0.51836 296(v),304(v),124(v),104(v) 301(g),299(g) 16. BD ( 1) C 6 - C 7 1.98075 -0.66829 289(v),294(g),303(v),301(g) 85(v),115(v),306(g),305(g) 114(v),84(v) 17. BD ( 1) C 6 - H 9 1.98455 -0.51786 294(v),299(v),114(v),134(v) 304(g),301(g) 18. BD ( 1) C 7 - H 8 1.97949 -0.51517 293(v),301(v),84(v),124(v) 294(g),332(r),322(r),304(g) 19. BD ( 1) C 13 - C 14 1.97702 -0.67503 308(g),310(g),320(v),314(v) 290(g),170(v),312(g),291(v) 200(v),169(v),74(v) 20. BD ( 1) C 13 - C 18 1.97596 -0.67451 307(g),318(g),312(v),290(g) 319(v),190(v),320(g),74(v) 292(v),189(v),160(v),289(v) 21. BD ( 2) C 13 - C 18 1.65925 -0.23859 311(v),316(v),292(v),289(v) 161(v),192(v) 22. BD ( 1) C 14 - C 15 1.98058 -0.66889 290(v),307(g),317(v),313(g) 149(v),180(v),312(g),314(g) 150(v),179(v) 23. BD ( 2) C 14 - C 15 1.66795 -0.23753 309(v),316(v),182(v) 24. BD ( 1) C 14 - H 23 1.97352 -0.52313 298(r),308(v),313(v),149(v) 169(v),307(g),148(r),310(g) 297(r) 25. BD ( 1) C 15 - C 16 1.98329 -0.66994 312(v),319(v),310(g),315(g) 190(v),160(v),314(g),317(g) 159(v),189(v) 26. BD ( 1) C 15 - H 22 1.98465 -0.51869 307(v),315(v),159(v),179(v) 310(g),313(g) 27. BD ( 1) C 16 - C 17 1.98348 -0.66911 320(v),314(v),318(g),313(g) 170(v),199(v),200(v),317(g) 319(g),169(v) 28. BD ( 2) C 16 - C 17 1.66536 -0.23673 309(v),311(v),172(v),202(v) 29. BD ( 1) C 16 - H 21 1.98481 -0.51815 310(v),318(v),189(v),169(v) 315(g),313(g) 30. BD ( 1) C 17 - C 18 1.98043 -0.66843 290(v),308(g),317(v),315(g) 150(v),180(v),320(g),319(g) 179(v) 31. BD ( 1) C 17 - H 20 1.98454 -0.51777 308(v),313(v),199(v),179(v) 318(g),315(g) 32. BD ( 1) C 18 - H 19 1.97588 -0.51569 307(v),315(v),332(r),149(v) 189(v),308(g),318(g),322(r) 33. BD ( 1) C 24 - C 25 1.97710 -0.67785 323(g),324(g),334(v),291(g) 328(v),235(v),325(g),75(v) 234(v),265(v),290(v) 34. BD ( 2) C 24 - C 25 1.66654 -0.24288 327(v),332(v),289(v),290(v) 237(v),266(v) 35. BD ( 1) C 24 - C 29 1.97327 -0.68666 321(g),331(g),291(g),333(v) 325(v),292(v),75(v),255(v) 334(g),254(v),224(v) 36. BD ( 1) C 25 - C 26 1.98140 -0.67064 291(v),321(g),330(v),214(v) 326(g),245(v),325(g),328(g) 244(v) 37. BD ( 1) C 25 - H 34 1.98157 -0.51700 323(v),326(v),214(v),321(g) 234(v),324(g) 38. BD ( 1) C 26 - C 27 1.98361 -0.67266 333(v),325(v),225(v),324(g) 329(g),255(v),330(g),328(g) 254(v) 39. BD ( 2) C 26 - C 27 1.66852 -0.24052 332(v),322(v),257(v),227(v) 40. BD ( 1) C 26 - H 33 1.98466 -0.52011 321(v),329(v),244(v),224(v) 324(g),326(g) 41. BD ( 1) C 27 - C 28 1.98321 -0.67446 334(v),331(g),328(v),326(g) 235(v),265(v),333(g),264(v) 330(g),234(v) 42. BD ( 1) C 27 - H 32 1.98470 -0.52172 331(v),324(v),234(v),254(v) 326(g),329(g) 43. BD ( 1) C 28 - C 29 1.98038 -0.67828 291(v),323(g),215(v),330(v) 329(g),245(v),334(g),333(g) 244(v) 44. BD ( 2) C 28 - C 29 1.67862 -0.24666 327(v),322(v),320(r),247(v) 306(r) 45. BD ( 1) C 28 - H 31 1.98420 -0.52318 323(v),326(v),264(v),244(v) 331(g),329(g) 46. BD ( 1) C 29 - H 30 1.98098 -0.52448 321(v),329(v),214(v),254(v) 323(g),331(g) 47. CR ( 1) C 1 1.99868 -10.12785 292(g),84(v),149(v),214(v) 321(v),323(v),294(v),308(v) 293(v),307(v) 48. CR ( 1) C 2 1.99898 -10.05987 95(v),76(v),135(v),298(v) 306(v),304(v),296(v) 49. CR ( 1) C 3 1.99905 -10.05107 85(v),105(v),289(v),294(v) 299(v),148(v),300(v) 50. CR ( 1) C 4 1.99914 -10.05830 115(v),95(v),293(v),298(v) 301(v),303(v),98(v) 51. CR ( 1) C 5 1.99915 -10.05787 125(v),105(v),296(v),304(v) 300(v),305(v) 52. CR ( 1) C 6 1.99915 -10.05684 115(v),135(v),294(v),299(v) 306(v),303(v),138(v) 53. CR ( 1) C 7 1.99906 -10.04788 125(v),85(v),84(v),289(v) 293(v),301(v),144(v),305(v) 54. CR ( 1) C 13 1.99898 -10.05919 160(v),200(v),76(v),312(v) 320(v),318(v),310(v) 55. CR ( 1) C 14 1.99905 -10.04919 150(v),170(v),290(v),308(v) 213(v),313(v),314(v) 56. CR ( 1) C 15 1.99915 -10.05777 180(v),160(v),307(v),312(v) 315(v),163(v),317(v) 57. CR ( 1) C 16 1.99915 -10.05759 190(v),170(v),310(v),318(v) 314(v),319(v) 58. CR ( 1) C 17 1.99914 -10.05629 180(v),200(v),308(v),320(v) 313(v),317(v) 59. CR ( 1) C 18 1.99906 -10.04612 190(v),149(v),150(v),290(v) 307(v),209(v),315(v),319(v) 60. CR ( 1) C 24 1.99903 -10.05774 225(v),74(v),265(v),334(v) 325(v),331(v),324(v) 61. CR ( 1) C 25 1.99904 -10.04984 215(v),235(v),323(v),291(v) 326(v),278(v),328(v) 62. CR ( 1) C 26 1.99915 -10.05973 245(v),225(v),321(v),224(v) 329(v),325(v),330(v) 63. CR ( 1) C 27 1.99915 -10.06128 235(v),255(v),331(v),324(v) 333(v),328(v) 64. CR ( 1) C 28 1.99912 -10.06118 265(v),245(v),323(v),334(v) 326(v),330(v),268(v) 65. CR ( 1) C 29 1.99905 -10.05414 214(v),255(v),291(v),215(v) 321(v),329(v),333(v),274(v) 66. CR ( 1)Cl 35 2.00000 -100.06196 67. CR ( 2)Cl 35 1.99979 -10.58066 75(v) 68. CR ( 3)Cl 35 1.99999 -7.19817 69. CR ( 4)Cl 35 1.99999 -7.19795 70. CR ( 5)Cl 35 1.99990 -7.20555 71. LP ( 1)Cl 35 1.99159 -0.91617 75(v),74(v),291(v),325(r) 72. LP ( 2)Cl 35 1.96491 -0.30634 289(v),290(v),76(v),295(r) 309(r) 73. LP ( 3)Cl 35 1.95390 -0.31332 291(v),325(r),290(v),324(r) 289(v),74(v),323(r) 74. RY*( 1) C 1 0.00825 0.95549 75. RY*( 2) C 1 0.00686 0.99927 76. RY*( 3) C 1 0.00494 0.87743 77. RY*( 4) C 1 0.00123 1.87241 78. RY*( 5) C 1 0.00060 2.24295 79. RY*( 6) C 1 0.00055 2.21798 80. RY*( 7) C 1 0.00036 2.10012 81. RY*( 8) C 1 0.00033 2.03698 82. RY*( 9) C 1 0.00017 2.01872 83. RY*( 10) C 1 0.00002 4.27526 84. RY*( 1) C 2 0.00537 1.25331 85. RY*( 2) C 2 0.00460 1.07004 86. RY*( 3) C 2 0.00303 0.76836 87. RY*( 4) C 2 0.00114 1.11429 88. RY*( 5) C 2 0.00068 1.94789 89. RY*( 6) C 2 0.00020 2.36412 90. RY*( 7) C 2 0.00017 2.02159 91. RY*( 8) C 2 0.00008 2.30151 92. RY*( 9) C 2 0.00006 2.92913 93. RY*( 10) C 2 0.00002 3.63638 94. RY*( 1) C 3 0.00477 1.27979 95. RY*( 2) C 3 0.00279 0.82631 96. RY*( 3) C 3 0.00074 1.14091 97. RY*( 4) C 3 0.00052 1.53784 98. RY*( 5) C 3 0.00037 1.09164 99. RY*( 6) C 3 0.00009 2.38055 100. RY*( 7) C 3 0.00006 2.02309 101. RY*( 8) C 3 0.00004 3.07095 102. RY*( 9) C 3 0.00002 3.19841 103. RY*( 10) C 3 0.00002 2.19608 104. RY*( 1) C 4 0.00487 1.25202 105. RY*( 2) C 4 0.00270 0.71571 106. RY*( 3) C 4 0.00062 1.86644 107. RY*( 4) C 4 0.00038 0.79962 108. RY*( 5) C 4 0.00024 1.13614 109. RY*( 6) C 4 0.00009 2.31872 110. RY*( 7) C 4 0.00004 3.28780 111. RY*( 8) C 4 0.00001 2.76100 112. RY*( 9) C 4 0.00001 2.37525 113. RY*( 10) C 4 0.00000 1.82872 114. RY*( 1) C 5 0.00456 1.26050 115. RY*( 2) C 5 0.00253 0.71534 116. RY*( 3) C 5 0.00059 1.92726 117. RY*( 4) C 5 0.00039 0.72160 118. RY*( 5) C 5 0.00020 1.07509 119. RY*( 6) C 5 0.00009 2.33012 120. RY*( 7) C 5 0.00004 3.42864 121. RY*( 8) C 5 0.00001 2.48211 122. RY*( 9) C 5 0.00001 1.92464 123. RY*( 10) C 5 0.00001 2.43895 124. RY*( 1) C 6 0.00485 1.25734 125. RY*( 2) C 6 0.00268 0.71563 126. RY*( 3) C 6 0.00059 1.90807 127. RY*( 4) C 6 0.00039 0.75471 128. RY*( 5) C 6 0.00024 1.15451 129. RY*( 6) C 6 0.00009 2.31592 130. RY*( 7) C 6 0.00004 3.36223 131. RY*( 8) C 6 0.00001 2.80713 132. RY*( 9) C 6 0.00001 2.14677 133. RY*( 10) C 6 0.00000 1.93644 134. RY*( 1) C 7 0.00450 1.25763 135. RY*( 2) C 7 0.00242 0.92614 136. RY*( 3) C 7 0.00071 1.25060 137. RY*( 4) C 7 0.00053 1.40169 138. RY*( 5) C 7 0.00034 1.06548 139. RY*( 6) C 7 0.00009 2.36252 140. RY*( 7) C 7 0.00004 2.11335 141. RY*( 8) C 7 0.00004 3.41858 142. RY*( 9) C 7 0.00001 2.86068 143. RY*( 10) C 7 0.00002 2.14148 144. RY*( 1) H 8 0.00109 0.71792 145. RY*( 1) H 9 0.00079 0.56467 146. RY*( 1) H 10 0.00078 0.56494 147. RY*( 1) H 11 0.00079 0.56226 148. RY*( 1) H 12 0.00117 0.70841 149. RY*( 1) C 13 0.00535 1.25264 150. RY*( 2) C 13 0.00459 1.11157 151. RY*( 3) C 13 0.00296 0.76091 152. RY*( 4) C 13 0.00113 1.12136 153. RY*( 5) C 13 0.00068 1.94964 154. RY*( 6) C 13 0.00019 2.27096 155. RY*( 7) C 13 0.00017 2.11531 156. RY*( 8) C 13 0.00008 2.29246 157. RY*( 9) C 13 0.00006 2.94425 158. RY*( 10) C 13 0.00002 3.62816 159. RY*( 1) C 14 0.00473 1.31024 160. RY*( 2) C 14 0.00270 0.84653 161. RY*( 3) C 14 0.00072 1.20584 162. RY*( 4) C 14 0.00050 1.44586 163. RY*( 5) C 14 0.00036 1.09296 164. RY*( 6) C 14 0.00009 2.41162 165. RY*( 7) C 14 0.00004 3.03571 166. RY*( 8) C 14 0.00003 2.11038 167. RY*( 9) C 14 0.00004 2.24453 168. RY*( 10) C 14 0.00001 3.07432 169. RY*( 1) C 15 0.00486 1.25695 170. RY*( 2) C 15 0.00269 0.71586 171. RY*( 3) C 15 0.00061 1.88047 172. RY*( 4) C 15 0.00038 0.78564 173. RY*( 5) C 15 0.00024 1.14492 174. RY*( 6) C 15 0.00009 2.32069 175. RY*( 7) C 15 0.00004 3.28007 176. RY*( 8) C 15 0.00001 2.97753 177. RY*( 9) C 15 0.00001 2.24631 178. RY*( 10) C 15 0.00000 1.74079 179. RY*( 1) C 16 0.00456 1.26129 180. RY*( 2) C 16 0.00254 0.71493 181. RY*( 3) C 16 0.00059 1.92568 182. RY*( 4) C 16 0.00039 0.72407 183. RY*( 5) C 16 0.00020 1.07534 184. RY*( 6) C 16 0.00009 2.33078 185. RY*( 7) C 16 0.00004 3.42510 186. RY*( 8) C 16 0.00000 2.40368 187. RY*( 9) C 16 0.00001 2.13274 188. RY*( 10) C 16 0.00000 2.31364 189. RY*( 1) C 17 0.00491 1.25715 190. RY*( 2) C 17 0.00267 0.71567 191. RY*( 3) C 17 0.00059 1.89669 192. RY*( 4) C 17 0.00040 0.77718 193. RY*( 5) C 17 0.00024 1.15085 194. RY*( 6) C 17 0.00009 2.31358 195. RY*( 7) C 17 0.00004 3.32805 196. RY*( 8) C 17 0.00001 2.63256 197. RY*( 9) C 17 0.00001 2.16923 198. RY*( 10) C 17 0.00000 2.12437 199. RY*( 1) C 18 0.00450 1.25391 200. RY*( 2) C 18 0.00247 0.92029 201. RY*( 3) C 18 0.00073 1.23413 202. RY*( 4) C 18 0.00054 1.47694 203. RY*( 5) C 18 0.00036 1.04369 204. RY*( 6) C 18 0.00009 2.37252 205. RY*( 7) C 18 0.00005 2.14718 206. RY*( 8) C 18 0.00004 3.18593 207. RY*( 9) C 18 0.00003 2.25492 208. RY*( 10) C 18 0.00001 2.96028 209. RY*( 1) H 19 0.00113 0.71943 210. RY*( 1) H 20 0.00079 0.56427 211. RY*( 1) H 21 0.00078 0.56504 212. RY*( 1) H 22 0.00079 0.56163 213. RY*( 1) H 23 0.00107 0.73989 214. RY*( 1) C 24 0.00550 1.22590 215. RY*( 2) C 24 0.00466 1.12893 216. RY*( 3) C 24 0.00294 0.86491 217. RY*( 4) C 24 0.00145 1.33627 218. RY*( 5) C 24 0.00064 1.94145 219. RY*( 6) C 24 0.00020 2.39177 220. RY*( 7) C 24 0.00012 1.91859 221. RY*( 8) C 24 0.00009 2.30324 222. RY*( 9) C 24 0.00005 2.31630 223. RY*( 10) C 24 0.00004 4.37168 224. RY*( 1) C 25 0.00507 1.21566 225. RY*( 2) C 25 0.00322 0.79756 226. RY*( 3) C 25 0.00079 1.21365 227. RY*( 4) C 25 0.00048 1.40228 228. RY*( 5) C 25 0.00034 1.20060 229. RY*( 6) C 25 0.00010 2.30716 230. RY*( 7) C 25 0.00004 3.65900 231. RY*( 8) C 25 0.00003 2.17437 232. RY*( 9) C 25 0.00001 2.83290 233. RY*( 10) C 25 0.00001 1.80607 234. RY*( 1) C 26 0.00474 1.25504 235. RY*( 2) C 26 0.00272 0.71173 236. RY*( 3) C 26 0.00058 1.91983 237. RY*( 4) C 26 0.00037 0.72863 238. RY*( 5) C 26 0.00025 1.10893 239. RY*( 6) C 26 0.00010 2.33444 240. RY*( 7) C 26 0.00004 3.37810 241. RY*( 8) C 26 0.00001 3.01010 242. RY*( 9) C 26 0.00000 1.72825 243. RY*( 10) C 26 0.00001 2.13353 244. RY*( 1) C 27 0.00458 1.25537 245. RY*( 2) C 27 0.00256 0.71066 246. RY*( 3) C 27 0.00059 1.92243 247. RY*( 4) C 27 0.00039 0.72101 248. RY*( 5) C 27 0.00020 1.06398 249. RY*( 6) C 27 0.00009 2.32630 250. RY*( 7) C 27 0.00004 3.43822 251. RY*( 8) C 27 0.00000 1.69403 252. RY*( 9) C 27 0.00001 2.61242 253. RY*( 10) C 27 0.00001 2.52683 254. RY*( 1) C 28 0.00477 1.25033 255. RY*( 2) C 28 0.00283 0.71250 256. RY*( 3) C 28 0.00067 1.70686 257. RY*( 4) C 28 0.00037 0.94760 258. RY*( 5) C 28 0.00026 1.08932 259. RY*( 6) C 28 0.00009 2.30734 260. RY*( 7) C 28 0.00004 3.44778 261. RY*( 8) C 28 0.00000 1.75327 262. RY*( 9) C 28 0.00001 3.00954 263. RY*( 10) C 28 0.00001 2.10468 264. RY*( 1) C 29 0.00479 1.24930 265. RY*( 2) C 29 0.00289 0.81214 266. RY*( 3) C 29 0.00067 1.44052 267. RY*( 4) C 29 0.00062 1.27822 268. RY*( 5) C 29 0.00043 1.35000 269. RY*( 6) C 29 0.00012 2.21442 270. RY*( 7) C 29 0.00010 2.09852 271. RY*( 8) C 29 0.00006 2.17575 272. RY*( 9) C 29 0.00005 2.77408 273. RY*( 10) C 29 0.00003 3.71351 274. RY*( 1) H 30 0.00099 0.63821 275. RY*( 1) H 31 0.00076 0.55914 276. RY*( 1) H 32 0.00077 0.56194 277. RY*( 1) H 33 0.00077 0.56245 278. RY*( 1) H 34 0.00131 0.62795 279. RY*( 1)Cl 35 0.00269 0.70054 280. RY*( 2)Cl 35 0.00236 0.75366 281. RY*( 3)Cl 35 0.00118 0.65040 282. RY*( 4)Cl 35 0.00021 0.97031 283. RY*( 5)Cl 35 0.00011 0.91288 284. RY*( 6)Cl 35 0.00010 0.79942 285. RY*( 7)Cl 35 0.00007 0.85725 286. RY*( 8)Cl 35 0.00005 1.11978 287. RY*( 9)Cl 35 0.00002 0.89290 288. RY*( 10)Cl 35 0.00000 4.25107 289. BD*( 1) C 1 - C 2 0.04620 0.37552 290. BD*( 1) C 1 - C 13 0.04560 0.37603 291. BD*( 1) C 1 - C 24 0.04067 0.37898 292. BD*( 1) C 1 -Cl 35 0.05249 0.14156 293. BD*( 1) C 2 - C 3 0.02093 0.54497 294. BD*( 1) C 2 - C 7 0.02077 0.54659 295. BD*( 2) C 2 - C 7 0.34624 0.03291 302(v),297(v),309(r),292(v) 136(g),332(r),290(v),322(r) 311(r),86(g) 296. BD*( 1) C 3 - C 4 0.01389 0.54672 297. BD*( 2) C 3 - C 4 0.31916 0.02982 302(v),295(v),311(r),107(g) 97(g) 298. BD*( 1) C 3 - H 12 0.01881 0.49127 299. BD*( 1) C 4 - C 5 0.01346 0.54357 300. BD*( 1) C 4 - H 11 0.01024 0.47239 301. BD*( 1) C 5 - C 6 0.01373 0.54439 302. BD*( 2) C 5 - C 6 0.32324 0.03026 297(v),295(v),127(g),117(g) 303. BD*( 1) C 5 - H 10 0.01054 0.47427 304. BD*( 1) C 6 - C 7 0.01344 0.55185 305. BD*( 1) C 6 - H 9 0.01033 0.47424 306. BD*( 1) C 7 - H 8 0.01418 0.48020 307. BD*( 1) C 13 - C 14 0.02078 0.54724 308. BD*( 1) C 13 - C 18 0.02103 0.54594 309. BD*( 2) C 13 - C 18 0.35021 0.03246 316(v),311(v),295(r),292(v) 322(r),332(r),201(g),289(v) 151(g) 310. BD*( 1) C 14 - C 15 0.01362 0.54813 311. BD*( 2) C 14 - C 15 0.31714 0.03047 316(v),309(v),297(r),172(g) 162(g),295(r) 312. BD*( 1) C 14 - H 23 0.02120 0.49980 313. BD*( 1) C 15 - C 16 0.01349 0.54393 314. BD*( 1) C 15 - H 22 0.01026 0.47280 315. BD*( 1) C 16 - C 17 0.01376 0.54456 316. BD*( 2) C 16 - C 17 0.32431 0.03046 311(v),309(v),192(g),182(g) 317. BD*( 1) C 16 - H 21 0.01058 0.47441 318. BD*( 1) C 17 - C 18 0.01378 0.55199 319. BD*( 1) C 17 - H 20 0.01039 0.47395 320. BD*( 1) C 18 - H 19 0.01626 0.48025 321. BD*( 1) C 24 - C 25 0.02067 0.54523 322. BD*( 2) C 24 - C 25 0.33009 0.02980 327(v),332(v),309(r),226(g) 289(v),295(r),290(v) 323. BD*( 1) C 24 - C 29 0.02217 0.53076 324. BD*( 1) C 25 - C 26 0.01427 0.54606 325. BD*( 1) C 25 - H 34 0.01755 0.47363 326. BD*( 1) C 26 - C 27 0.01392 0.54106 327. BD*( 2) C 26 - C 27 0.32092 0.02683 322(v),332(v),237(g),247(g) 328. BD*( 1) C 26 - H 33 0.01029 0.47278 329. BD*( 1) C 27 - C 28 0.01355 0.53972 330. BD*( 1) C 27 - H 32 0.01047 0.47150 331. BD*( 1) C 28 - C 29 0.01420 0.53935 332. BD*( 2) C 28 - C 29 0.33247 0.02279 327(v),322(v),309(r),267(g) 295(r),256(g),257(g) 333. BD*( 1) C 28 - H 31 0.01018 0.46908 334. BD*( 1) C 29 - H 30 0.01177 0.46817 ------------------------------- Total Lewis 142.14163 ( 97.3573%) Valence non-Lewis 3.63325 ( 2.4885%) Rydberg non-Lewis 0.22512 ( 0.1542%) ------------------------------- Total unit 1 146.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\C19H15Cl1\AVANAARTSEN\11-Mar- 2019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectiv ity\\C19H15Cl\\0,1\C\C,1,1.54\C,2,1.4245,1,120.\C,3,1.4245,2,120.,1,-1 80.,0\C,4,1.4245,3,120.,2,0.,0\C,5,1.4245,4,120.,3,0.,0\C,6,1.4245,5,1 20.,4,0.,0\H,7,1.09,6,120.,5,-180.,0\H,6,1.09,5,120.,4,-180.,0\H,5,1.0 9,6,120.,7,-180.,0\H,4,1.09,5,120.,6,-180.,0\H,3,1.09,4,120.,5,180.,0\ C,1,1.54,2,109.47122063,3,-60.,0\C,13,1.4245,1,120.,2,54.20357106,0\C, 14,1.4245,13,120.,1,-179.9999979,0\C,15,1.4245,14,120.,13,-0.00000209, 0\C,16,1.4245,15,120.,14,0.00000148,0\C,13,1.4245,14,120.,15,0.0000019 1,0\H,18,1.09,13,120.,14,179.9999988,0\H,17,1.09,16,120.,15,180.,0\H,1 6,1.09,15,120.,14,180.,0\H,15,1.09,14,120.,13,179.9999988,0\H,14,1.09, 13,120.,18,180.,0\C,1,1.54,2,109.47122063,3,-180.,0\C,24,1.4245,1,120. ,2,-112.1053133,0\C,25,1.4245,24,120.,1,-180.,0\C,26,1.4245,25,120.,24 ,-0.00000171,0\C,27,1.4245,26,120.,25,0.00000191,0\C,24,1.4245,25,120. ,26,0.,0\H,29,1.09,24,120.,25,180.,0\H,28,1.09,29,120.,24,180.,0\H,27, 1.09,26,120.,25,-180.,0\H,26,1.09,25,120.,24,180.,0\H,25,1.09,26,120., 27,-180.,0\Cl,1,1.76,2,109.47122063,3,60.,0\\Version=ES64L-G16RevB.01\ State=1-A\HF=-1193.2003723\RMSD=5.690e-09\Dipole=-0.3855304,0.5647078, 0.2325459\Quadrupole=4.6033993,-3.4884178,-1.1149815,2.0454234,3.85858 58,-1.2115323\PG=C01 [X(C19H15Cl1)]\\@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 9 minutes 52.3 seconds. Elapsed time: 0 days 0 hours 9 minutes 52.1 seconds. File lengths (MBytes): RWF= 65 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 11 15:08:33 2019.