178 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.981700 0.000000 0.000000 }, { -1.763686 14.071604 0.000000 }, { -5.620635 -6.991368 11.097844 }] Cd 1.257338 2.968371 9.041524 0.987393 Cd 5.340041 4.111865 2.056320 0.987393 Cd 6.109007 7.035802 0.000000 1.137148 Cd -3.692160 3.540118 5.548922 1.149634 Si -0.014302 9.799248 3.565737 0.643881 Si 6.611681 -2.719012 7.532107 0.643881 H 1.331555 0.380276 5.181583 0.111767 H 1.450298 -1.281086 3.547981 0.101250 H 3.914380 11.974588 1.494880 0.121839 H 10.579201 7.315270 1.090918 0.114850 H 2.298120 8.341901 4.632240 0.097150 H 9.898793 11.301580 1.222982 0.118974 H 2.095109 11.872102 2.959795 0.099769 H -1.372552 5.937869 6.239208 0.097391 H 1.586849 -2.444299 8.068133 0.112362 H -0.021011 9.974422 6.443408 0.102565 H -2.197823 11.579229 2.562492 0.095968 H 2.625994 6.581143 6.113802 0.109653 H 3.036293 8.265468 0.127625 0.110657 H 1.164759 8.201372 1.515965 0.093699 H -1.698103 7.707123 4.770963 0.090496 H -1.420321 7.622493 2.260631 0.090121 H 5.265824 6.699960 5.916261 0.111767 H 5.147081 8.361322 7.549863 0.101250 H 2.682999 -4.894352 9.602964 0.121839 H -3.981822 -0.235034 10.006926 0.114851 H 4.299259 -1.261665 6.465604 0.097150 H -3.301414 -4.221344 9.874862 0.118975 H 4.502270 -4.791866 8.138049 0.099769 H 7.969931 1.142367 4.858636 0.097391 H 5.010530 9.524535 3.029711 0.112362 H 6.618390 -2.894186 4.654436 0.102565 H 8.795202 -4.498993 8.535352 0.095968 H 3.971385 0.499093 4.984042 0.109653 H 3.561086 -1.185232 10.970219 0.110657 H 5.432620 -1.121136 9.581879 0.093699 H 8.295482 -0.626887 6.326881 0.090496 H 8.017700 -0.542257 8.837213 0.090121 H 5.762558 4.229084 5.940676 0.153595 H 4.715940 3.121507 6.432310 0.150779 H 4.809233 4.526786 7.192513 0.152534 H -2.522473 1.633714 8.083670 0.186693 H -1.957296 0.144897 8.249027 0.173508 H -1.159997 1.209368 7.358980 0.199335 H 8.831492 1.798257 8.235710 0.137346 H -4.989114 3.235697 8.944862 0.137210 H 10.388081 -0.308957 4.196095 0.150824 H 11.332233 -1.596909 4.096214 0.140513 H 9.912392 -1.700938 4.824233 0.141749 H -1.532019 -1.506265 7.405591 0.153692 H -2.553325 -2.573248 6.789661 0.136303 H -1.235975 -2.166309 5.978409 0.136564 H 7.373909 2.715805 10.364277 0.104826 H 7.216852 1.281198 9.659563 0.095274 H 5.511023 3.360916 9.467571 0.099141 H 5.355907 1.925583 8.757309 0.097623 H -3.095738 4.767576 8.112524 0.400674 H -1.850387 4.245149 7.668610 0.406187 H 0.834821 2.851152 5.157168 0.153595 H 1.881439 3.958729 4.665534 0.150779 H 1.788146 2.553450 3.905331 0.152534 H 9.119852 5.446522 3.014174 0.186693 H 8.554675 6.935339 2.848817 0.173508 H 7.757376 5.870868 3.738864 0.199335 H -2.234113 5.281979 2.862134 0.137346 H 11.586493 3.844539 2.152982 0.137210 H -3.790702 7.389193 6.901749 0.150821 H -4.734854 8.677145 7.001630 0.140512 H -3.315013 8.781174 6.273611 0.141749 H 8.129398 8.586501 3.692253 0.153692 H 9.150704 9.653484 4.308183 0.136303 H 7.833354 9.246545 5.119435 0.136563 H -0.776530 4.364431 0.733567 0.104826 H -0.619473 5.799038 1.438281 0.095274 H 1.086356 3.719320 1.630273 0.099141 H 1.241472 5.154653 2.340535 0.097623 H 9.693117 2.312660 2.985320 0.400671 H 8.447766 2.835087 3.429234 0.406187 C 1.436423 10.023668 2.400464 -0.202614 C -1.597307 9.628214 2.565822 -0.205983 C 0.883284 4.967680 7.305711 0.571010 C 3.664159 10.116742 0.693615 -0.019298 C 0.258800 8.228990 4.547896 -0.204322 C 1.454423 -0.872000 6.787441 -0.021363 C -0.730440 3.147937 10.924718 0.569389 C 1.413169 -0.531241 5.437944 -0.105656 C 1.489345 -1.523668 4.464663 -0.091740 C 3.368815 11.198632 1.518185 -0.101891 C 1.623176 -2.875262 4.812025 -0.201421 C 10.835041 8.188103 1.365035 -0.116811 C 1.547235 7.862675 4.961846 -0.075777 C 10.419582 10.545497 1.464915 -0.122271 C 2.273390 11.141573 2.379378 -0.081532 C -0.624903 6.430511 5.921810 -0.108781 C 8.769702 9.079260 0.240823 0.593580 C 1.569031 -2.204539 7.149231 -0.096725 C 1.381989 0.169423 7.872811 0.598227 C 10.033770 9.278762 1.040978 -0.002878 C 1.657005 -3.189922 6.178170 -0.090075 C -2.421544 10.713254 2.243984 -0.095880 C 0.661421 6.093764 6.340198 -0.017940 C 1.744775 6.812249 5.845234 -0.105352 C 2.842176 9.000873 0.695835 -0.101777 C 1.733596 8.962009 1.532612 -0.084685 C -0.816348 7.484478 5.043970 -0.090789 C -1.978407 8.371108 2.086395 -0.090923 C 5.160956 -2.943432 8.697380 -0.202614 C 8.194686 -2.547978 8.532022 -0.205983 C 5.714095 2.112556 3.792133 0.571010 C 2.933220 -3.036506 10.404229 -0.019298 C 6.338579 -1.148754 6.549948 -0.204322 C 5.142956 7.952236 4.310403 -0.021363 C 7.327819 3.932299 0.173126 0.569389 C 5.184210 7.611477 5.659900 -0.105656 C 5.108034 8.603904 6.633181 -0.091741 C 3.228564 -4.118396 9.579659 -0.101891 C 4.974203 9.955498 6.285819 -0.201421 C -4.237662 -1.107867 9.732809 -0.116811 C 5.050144 -0.782439 6.135998 -0.075777 C -3.822203 -3.465261 9.632929 -0.122271 C 4.323989 -4.061337 8.718466 -0.081532 C 7.222282 0.649725 5.176034 -0.108781 C -2.172323 -1.999024 10.857021 0.593580 C 5.028348 9.284775 3.948613 -0.096725 C 5.215390 6.910813 3.225033 0.598228 C -3.436391 -2.198526 10.056866 -0.002878 C 4.940374 10.270158 4.919674 -0.090075 C 9.018923 -3.633018 8.853860 -0.095880 C 5.935958 0.986472 4.757646 -0.017940 C 4.852604 0.267987 5.252610 -0.105352 C 3.755203 -1.920637 10.402009 -0.101777 C 4.863783 -1.881773 9.565232 -0.084685 C 7.413727 -0.404242 6.053874 -0.090789 C 8.575786 -1.290872 9.011449 -0.090923 C -2.826921 0.473204 6.425652 0.534399 C 7.631564 3.261761 7.371188 0.475099 C 5.321623 3.836101 6.723074 -0.335122 C -2.050229 0.902302 7.634207 -0.596229 C 8.347774 2.610663 8.529803 -0.327061 C 10.683052 -1.121155 4.656655 -0.337974 C -1.938629 -1.840961 6.578802 -0.342760 C 7.233568 2.256419 9.498645 -0.170025 C 5.963543 2.696532 8.889373 -0.083738 C 9.424300 6.607032 4.672192 0.534399 C -1.034185 3.818475 3.726656 0.475099 C 1.275756 3.244135 4.374770 -0.335122 C 8.647608 6.177934 3.463637 -0.596229 C -1.750395 4.469573 2.568041 -0.327061 C -4.085673 8.201391 6.441189 -0.337973 C 8.536008 8.921197 4.519042 -0.342760 C -0.636189 4.823817 1.599199 -0.170025 C 0.633836 4.383704 2.208471 -0.083738 O -0.407608 2.052050 10.329651 -0.610371 O -0.081039 4.196687 10.782665 -0.539438 O 1.500973 1.374413 7.530997 -0.567575 O 8.079887 8.076348 0.514940 -0.584866 O -0.111726 4.280364 7.677488 -0.577727 O 2.923034 2.963865 10.464157 -0.563488 O 2.044406 4.726611 7.721880 -0.553159 O 1.197072 -0.253724 9.029206 -0.592997 O 7.004987 5.028186 0.768193 -0.610371 O 6.678418 2.883549 0.315179 -0.539438 O 5.096406 5.705823 3.566847 -0.567576 O -1.482508 -0.996112 10.582904 -0.584866 O 6.709105 2.799872 3.420356 -0.577727 O 3.674345 4.116371 0.633687 -0.563488 O 4.552973 2.353625 3.375964 -0.553158 O 5.400307 7.333960 2.068638 -0.592997 O -2.783385 4.056119 7.550973 -0.758204 O -3.604951 1.270205 5.859662 -0.579082 O 8.170870 3.760790 6.364614 -0.549586 O 9.380764 3.024117 3.546871 -0.758204 O -3.779370 5.810031 5.238182 -0.579082 O -1.573491 3.319446 4.733230 -0.549586 N 6.320561 3.288058 7.613121 -0.021678 N -2.672590 -0.762167 5.927358 -0.011686 N 0.276818 3.792178 3.484723 -0.021678 N 9.269969 7.842403 5.170486 -0.011686 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cd 1.257338 2.968371 9.041524 0.987393 166.591582 0.42913410E+04 0.16242557E+06 22.959104 20.223494 0.727205 1.959329 0.998312 76.060638 202.632825 0.452787 0.357397 -1.217300 0.019193 0.032391 -0.012307 0.039610 0.022991 -0.003681 0.033035 0.052141 -0.035190 -0.053908 0.011566 0.042342 26.502014 22.232617 -3.102453 1.345865 24.636182 -7.810029 32.637243 0.000017 2 Cd 5.340041 4.111865 2.056320 0.987393 166.591579 0.42913409E+04 0.16242557E+06 22.959104 20.223493 0.727205 1.959329 0.998312 76.060638 202.632824 0.452787 0.357397 -1.217300 -0.019193 -0.032391 0.012307 0.039610 0.022991 -0.003681 0.033035 0.052141 -0.035191 -0.053908 0.011566 0.042342 26.502013 22.232617 -3.102453 1.345866 24.636181 -7.810029 32.637242 0.000017 3 Cd 6.109007 7.035802 0.000000 1.137148 170.547749 0.36970372E+04 0.13520037E+06 24.387163 19.958967 0.565377 1.928421 0.999469 73.103051 193.237558 0.414504 0.404067 -1.177130 0.000000 -0.000000 0.000000 0.000000 -0.066557 0.056900 0.060748 0.069399 0.104517 -0.132492 0.048741 0.083751 28.745147 28.395197 1.160605 -3.122206 23.737985 -0.922447 34.102260 0.000029 4 Cd -3.692160 3.540118 5.548922 1.149634 151.978256 0.37528885E+04 0.13672542E+06 21.570414 19.166313 0.740929 2.006857 0.996615 70.527899 181.560172 0.458015 0.367065 -1.214844 0.000000 0.000000 0.000000 0.000000 -0.009660 0.087832 0.004052 0.076389 0.052054 -0.068790 -0.042804 0.111595 23.706308 25.100651 1.819984 -2.832176 26.971976 -4.271590 19.046298 0.000004 5 Si -0.014302 9.799248 3.565737 0.643881 119.757191 0.24147842E+04 0.84879107E+05 19.418135 15.388959 0.232715 1.827828 0.997187 55.506142 178.962500 0.473819 0.367766 -1.127204 0.004825 0.008952 0.000987 0.010218 0.000629 0.023700 -0.009337 -0.068465 -0.053577 -0.046057 0.001363 0.044695 23.295972 23.675692 0.253146 0.001795 20.892862 4.044994 25.319362 0.000020 6 Si 6.611681 -2.719012 7.532107 0.643881 119.757189 0.24147841E+04 0.84879103E+05 19.418135 15.388959 0.232715 1.827828 0.997187 55.506141 178.962499 0.473819 0.367766 -1.127204 -0.004825 -0.008952 -0.000987 0.010218 0.000629 0.023700 -0.009337 -0.068465 -0.053577 -0.046057 0.001363 0.044695 23.295973 23.675693 0.253147 0.001795 20.892862 4.044995 25.319363 0.000020 7 H 1.331555 0.380276 5.181583 0.111767 1.039427 0.74147496E+01 0.71589812E+02 1.699912 1.592974 -1.073416 2.357860 0.997396 3.582118 10.021230 0.494310 1.283371 -0.706772 -0.001937 0.035831 -0.011144 0.037574 -0.003484 0.001726 -0.005713 -0.016545 0.018159 -0.012022 0.000073 0.011950 1.754143 1.421420 -0.099550 0.004061 2.397912 -0.189489 1.443096 0.000005 8 H 1.450298 -1.281086 3.547981 0.101250 1.204024 0.90924452E+01 0.90899674E+02 1.782191 1.698505 -0.802193 2.486004 0.999208 3.391672 9.158632 0.514921 1.189828 -0.732008 0.000833 0.011904 -0.038632 0.040433 -0.002924 0.001791 -0.003474 -0.028476 0.034659 -0.020377 0.006284 0.014093 1.795944 1.508721 0.009256 0.033038 1.586082 -0.025398 2.293028 0.000010 9 H 3.914380 11.974588 1.494880 0.121839 1.139651 0.84903827E+01 0.83603373E+02 1.726554 1.647705 -0.992108 2.408379 0.998441 3.334590 8.994019 0.518737 1.199120 -0.729152 0.021817 0.035305 0.000441 0.041505 0.006752 -0.002881 0.007412 -0.018982 -0.025866 -0.013784 -0.003698 0.017482 1.737788 1.688665 0.393113 -0.072411 2.029069 0.018436 1.495630 0.000004 10 H 10.579201 7.315270 1.090918 0.114850 0.920956 0.66299930E+01 0.62796634E+02 1.625218 1.552498 -0.980291 2.413142 0.997191 3.583541 10.218508 0.474354 1.363265 -0.690094 -0.010934 -0.035333 -0.009586 0.038208 -0.000707 0.009290 0.003735 -0.017884 -0.021948 -0.016018 0.002677 0.013341 1.649013 1.485804 0.220037 0.126398 1.966966 0.236554 1.494269 0.000015 11 H 2.298120 8.341901 4.632240 0.097150 1.066254 0.78604395E+01 0.78068210E+02 1.812044 1.703159 -1.432981 2.185011 0.992201 4.021981 11.932852 0.445640 1.383869 -0.684162 0.030388 0.019084 -0.011510 0.037684 0.003804 -0.001152 -0.006329 0.003587 -0.019169 -0.009978 0.001113 0.008865 1.873717 2.285884 0.432997 -0.270427 1.738720 -0.229979 1.596547 0.000008 12 H 9.898793 11.301580 1.222982 0.118974 1.149323 0.85615975E+01 0.83789502E+02 1.682303 1.612263 -1.004193 2.400036 0.998228 3.255708 8.522542 0.549697 1.138540 -0.744758 -0.020960 0.032957 -0.012648 0.041054 -0.004913 0.008180 -0.000726 -0.013545 -0.048258 -0.019373 0.002612 0.016761 1.686791 1.656307 -0.345853 0.157082 1.884746 -0.098905 1.519320 0.000014 13 H 2.095109 11.872102 2.959795 0.099769 1.171313 0.85171309E+01 0.84943036E+02 1.827795 1.698354 -1.135770 2.325658 0.996296 3.676408 10.377146 0.483590 1.269972 -0.710213 -0.003337 0.031492 0.022919 0.039092 0.005971 -0.007331 0.007445 -0.012118 -0.019714 -0.015858 0.002898 0.012960 1.897443 1.609182 -0.172272 -0.237761 2.110508 0.615359 1.972638 0.000004 14 H -1.372552 5.937869 6.239208 0.097391 1.251266 0.95208729E+01 0.98825864E+02 1.974423 1.841847 -1.571121 2.109273 0.991789 4.245281 12.718431 0.441622 1.336170 -0.692800 -0.027761 -0.017582 0.008353 0.033906 0.002485 -0.001323 -0.004228 0.006184 -0.006974 -0.006419 0.000291 0.006128 2.031003 2.376281 0.450974 -0.237305 2.028104 -0.334258 1.688624 -0.000001 15 H 1.586849 -2.444299 8.068133 0.112362 1.091920 0.82388293E+01 0.82076637E+02 1.785621 1.703483 -1.300036 2.251156 0.995646 3.785374 10.932905 0.465490 1.320813 -0.698233 -0.001421 -0.010711 0.036048 0.037632 0.005899 -0.005377 -0.005533 -0.012096 0.018087 -0.012017 -0.001052 0.013069 1.809974 1.482648 -0.068515 0.119659 1.518629 -0.108491 2.428647 0.000007 16 H -0.021011 9.974422 6.443408 0.102565 1.113881 0.84359560E+01 0.84213371E+02 1.787998 1.707402 -1.161651 2.313730 0.996391 3.724002 10.631960 0.473468 1.295890 -0.704276 0.005202 -0.036899 0.017089 0.040995 -0.002485 -0.001940 -0.010877 -0.024555 0.018259 -0.016082 -0.002580 0.018662 1.816545 1.433079 -0.104759 0.046454 2.489902 0.000984 1.526654 0.000005 17 H -2.197823 11.579229 2.562492 0.095968 1.269075 0.93394183E+01 0.94204319E+02 1.844935 1.715738 -1.083390 2.345226 0.996775 3.591189 9.811245 0.513738 1.181988 -0.731600 0.009195 0.035868 0.009059 0.038120 -0.003437 0.009735 0.000797 -0.015064 -0.039930 -0.018813 0.003805 0.015007 1.905184 1.652760 0.271011 0.198750 2.322383 0.492737 1.740408 0.000009 18 H 2.625994 6.581143 6.113802 0.109653 1.112246 0.82706117E+01 0.82563608E+02 1.812071 1.708224 -1.347225 2.229777 0.994023 3.862378 11.207133 0.463737 1.323071 -0.697166 0.034062 -0.009903 0.009586 0.036745 -0.004285 0.002238 -0.003711 0.016712 -0.018112 -0.009498 -0.003413 0.012912 1.855511 2.444580 -0.123326 0.213861 1.629060 -0.133041 1.492893 0.000005 19 H 3.036293 8.265468 0.127625 0.110657 1.007931 0.72359077E+01 0.70396509E+02 1.746969 1.635606 -1.295008 2.253070 0.994231 3.893820 11.435576 0.454101 1.386422 -0.683816 0.010677 -0.030716 -0.020463 0.038422 0.005981 -0.004873 0.005996 -0.008712 0.002247 -0.011889 0.002969 0.008920 1.802936 1.557701 -0.093958 -0.149576 1.950566 0.506323 1.900543 0.000013 20 H 1.164759 8.201372 1.515965 0.093699 1.029988 0.75798712E+01 0.73964615E+02 1.722681 1.638052 -0.985584 2.395375 0.997009 3.720666 10.640068 0.472846 1.327470 -0.697261 -0.020162 -0.030627 -0.001342 0.036693 0.006680 -0.007801 0.008290 -0.005476 -0.022810 -0.016940 0.005334 0.011606 1.753823 1.866468 0.458811 -0.061497 1.895051 0.032617 1.499952 0.000017 21 H -1.698103 7.707123 4.770963 0.090496 1.065992 0.79192240E+01 0.78897311E+02 1.817715 1.714319 -1.411685 2.189093 0.992024 4.099910 12.232891 0.441768 1.391656 -0.682349 -0.035446 0.005810 -0.009442 0.037139 -0.001142 0.001752 -0.007414 0.014358 -0.028082 -0.014128 0.001878 0.012250 1.868075 2.450383 -0.218046 0.259131 1.558416 -0.117319 1.595426 0.000006 22 H -1.420321 7.622493 2.260631 0.090121 1.035705 0.75989522E+01 0.74698319E+02 1.763600 1.664903 -1.288425 2.245291 0.993612 3.977842 11.671139 0.455505 1.367904 -0.687410 0.020096 -0.028210 0.007798 0.035504 -0.004329 0.008140 0.000482 -0.007926 -0.037813 -0.016366 0.003798 0.012568 1.801399 1.819580 -0.432988 0.174377 2.052840 -0.133738 1.531776 0.000010 23 H 5.265824 6.699960 5.916261 0.111767 1.039427 0.74147490E+01 0.71589806E+02 1.699912 1.592974 -1.073416 2.357860 0.997396 3.582118 10.021231 0.494310 1.283371 -0.706772 0.001937 -0.035831 0.011144 0.037574 -0.003484 0.001726 -0.005713 -0.016545 0.018159 -0.012022 0.000073 0.011950 1.754143 1.421420 -0.099550 0.004061 2.397912 -0.189489 1.443096 0.000005 24 H 5.147081 8.361322 7.549863 0.101250 1.204023 0.90924372E+01 0.90899568E+02 1.782189 1.698504 -0.802193 2.486004 0.999208 3.391671 9.158626 0.514921 1.189827 -0.732008 -0.000833 -0.011904 0.038632 0.040433 -0.002924 0.001791 -0.003474 -0.028476 0.034659 -0.020377 0.006284 0.014093 1.795942 1.508720 0.009256 0.033038 1.586081 -0.025398 2.293026 0.000010 25 H 2.682999 -4.894352 9.602964 0.121839 1.139652 0.84903899E+01 0.83603465E+02 1.726555 1.647705 -0.992109 2.408379 0.998441 3.334591 8.994024 0.518736 1.199120 -0.729152 -0.021817 -0.035305 -0.000441 0.041505 0.006752 -0.002881 0.007412 -0.018982 -0.025866 -0.013784 -0.003698 0.017482 1.737789 1.688666 0.393114 -0.072411 2.029070 0.018436 1.495631 0.000004 26 H -3.981822 -0.235034 10.006926 0.114851 0.920955 0.66299906E+01 0.62796605E+02 1.625218 1.552497 -0.980290 2.413142 0.997191 3.583540 10.218504 0.474354 1.363264 -0.690094 0.010934 0.035333 0.009586 0.038208 -0.000707 0.009290 0.003735 -0.017884 -0.021948 -0.016018 0.002677 0.013341 1.649012 1.485803 0.220037 0.126398 1.966965 0.236554 1.494269 0.000015 27 H 4.299259 -1.261665 6.465604 0.097150 1.066254 0.78604398E+01 0.78068215E+02 1.812044 1.703160 -1.432981 2.185011 0.992201 4.021981 11.932853 0.445639 1.383869 -0.684162 -0.030388 -0.019084 0.011510 0.037684 0.003804 -0.001152 -0.006329 0.003587 -0.019169 -0.009978 0.001113 0.008865 1.873717 2.285884 0.432997 -0.270427 1.738720 -0.229979 1.596548 0.000008 28 H -3.301414 -4.221344 9.874862 0.118975 1.149322 0.85615913E+01 0.83789430E+02 1.682302 1.612262 -1.004192 2.400037 0.998228 3.255707 8.522540 0.549697 1.138540 -0.744758 0.020960 -0.032957 0.012648 0.041054 -0.004913 0.008180 -0.000726 -0.013545 -0.048258 -0.019373 0.002612 0.016760 1.686790 1.656306 -0.345852 0.157082 1.884745 -0.098905 1.519319 0.000014 29 H 4.502270 -4.791866 8.138049 0.099769 1.171313 0.85171304E+01 0.84943032E+02 1.827795 1.698354 -1.135770 2.325658 0.996296 3.676408 10.377147 0.483590 1.269972 -0.710213 0.003337 -0.031492 -0.022919 0.039092 0.005971 -0.007331 0.007445 -0.012118 -0.019714 -0.015858 0.002898 0.012960 1.897443 1.609182 -0.172272 -0.237761 2.110509 0.615359 1.972638 0.000004 30 H 7.969931 1.142367 4.858636 0.097391 1.251267 0.95208775E+01 0.98825920E+02 1.974423 1.841848 -1.571121 2.109273 0.991789 4.245282 12.718433 0.441622 1.336170 -0.692801 0.027761 0.017582 -0.008353 0.033906 0.002485 -0.001323 -0.004228 0.006184 -0.006974 -0.006419 0.000291 0.006128 2.031003 2.376281 0.450974 -0.237305 2.028104 -0.334258 1.688624 -0.000001 31 H 5.010530 9.524535 3.029711 0.112362 1.091920 0.82388299E+01 0.82076646E+02 1.785621 1.703483 -1.300037 2.251156 0.995646 3.785374 10.932906 0.465490 1.320813 -0.698233 0.001421 0.010711 -0.036048 0.037632 0.005899 -0.005377 -0.005533 -0.012096 0.018087 -0.012017 -0.001052 0.013069 1.809975 1.482648 -0.068515 0.119660 1.518629 -0.108491 2.428647 0.000007 32 H 6.618390 -2.894186 4.654436 0.102565 1.113881 0.84359612E+01 0.84213437E+02 1.787998 1.707402 -1.161652 2.313730 0.996391 3.724003 10.631964 0.473468 1.295891 -0.704276 -0.005202 0.036899 -0.017089 0.040995 -0.002485 -0.001940 -0.010877 -0.024555 0.018258 -0.016082 -0.002580 0.018662 1.816545 1.433079 -0.104759 0.046454 2.489903 0.000984 1.526654 0.000005 33 H 8.795202 -4.498993 8.535352 0.095968 1.269074 0.93394125E+01 0.94204243E+02 1.844934 1.715737 -1.083389 2.345226 0.996775 3.591188 9.811240 0.513739 1.181988 -0.731601 -0.009195 -0.035868 -0.009059 0.038120 -0.003437 0.009735 0.000797 -0.015064 -0.039930 -0.018813 0.003805 0.015007 1.905183 1.652760 0.271011 0.198749 2.322382 0.492736 1.740408 0.000009 34 H 3.971385 0.499093 4.984042 0.109653 1.112246 0.82706161E+01 0.82563665E+02 1.812071 1.708224 -1.347225 2.229777 0.994023 3.862379 11.207138 0.463737 1.323071 -0.697165 -0.034062 0.009903 -0.009586 0.036745 -0.004285 0.002238 -0.003711 0.016712 -0.018112 -0.009498 -0.003413 0.012912 1.855512 2.444581 -0.123326 0.213861 1.629061 -0.133041 1.492893 0.000005 35 H 3.561086 -1.185232 10.970219 0.110657 1.007930 0.72359034E+01 0.70396459E+02 1.746969 1.635606 -1.295007 2.253071 0.994231 3.893819 11.435574 0.454101 1.386423 -0.683816 -0.010677 0.030716 0.020463 0.038422 0.005981 -0.004873 0.005996 -0.008712 0.002247 -0.011889 0.002969 0.008920 1.802936 1.557700 -0.093958 -0.149576 1.950565 0.506323 1.900543 0.000013 36 H 5.432620 -1.121136 9.581879 0.093699 1.029988 0.75798675E+01 0.73964568E+02 1.722681 1.638051 -0.985584 2.395375 0.997009 3.720665 10.640064 0.472846 1.327470 -0.697261 0.020162 0.030627 0.001342 0.036693 0.006680 -0.007801 0.008290 -0.005476 -0.022810 -0.016940 0.005334 0.011606 1.753823 1.866467 0.458811 -0.061497 1.895050 0.032617 1.499952 0.000017 37 H 8.295482 -0.626887 6.326881 0.090496 1.065993 0.79192260E+01 0.78897332E+02 1.817715 1.714319 -1.411685 2.189093 0.992024 4.099910 12.232889 0.441768 1.391656 -0.682349 0.035446 -0.005810 0.009442 0.037139 -0.001142 0.001752 -0.007414 0.014358 -0.028082 -0.014128 0.001878 0.012250 1.868075 2.450382 -0.218046 0.259131 1.558416 -0.117319 1.595426 0.000006 38 H 8.017700 -0.542257 8.837213 0.090121 1.035705 0.75989579E+01 0.74698385E+02 1.763600 1.664904 -1.288425 2.245290 0.993612 3.977843 11.671141 0.455505 1.367904 -0.687410 -0.020096 0.028210 -0.007798 0.035504 -0.004329 0.008140 0.000482 -0.007926 -0.037813 -0.016366 0.003798 0.012568 1.801399 1.819581 -0.432988 0.174377 2.052841 -0.133738 1.531776 0.000010 39 H 5.762558 4.229084 5.940676 0.153595 0.989515 0.73917850E+01 0.72135610E+02 1.723520 1.648827 -1.382106 2.234961 0.994012 3.712525 10.840476 0.455065 1.379215 -0.686242 0.008855 0.007878 -0.020653 0.023812 0.000570 0.001714 -0.004699 0.005582 0.015669 -0.007358 0.000075 0.007283 1.756696 1.582099 0.101788 -0.260597 1.696112 -0.404434 1.991879 0.000005 40 H 4.715940 3.121507 6.432310 0.150779 0.899209 0.67064861E+01 0.63493264E+02 1.593362 1.554926 -0.860351 2.484764 0.998855 3.388374 9.556084 0.478540 1.351935 -0.693826 -0.015670 -0.014730 -0.007520 0.022783 0.004332 0.009266 -0.002501 -0.000462 -0.009112 -0.011985 0.002809 0.009176 1.600662 1.671942 0.320371 0.170340 1.741238 0.155063 1.388806 0.000006 41 H 4.809233 4.526786 7.192513 0.152534 1.005915 0.73315200E+01 0.70095635E+02 1.646372 1.571181 -0.803651 2.510307 0.999555 3.214209 8.746250 0.507364 1.262669 -0.714624 -0.012976 0.014314 0.011787 0.022632 -0.004691 0.003857 0.005426 -0.005445 0.015855 -0.010478 0.001725 0.008753 1.677087 1.720134 -0.428247 -0.172920 1.855064 0.146834 1.456062 0.000006 42 H -2.522473 1.633714 8.083670 0.186693 0.856122 0.62915645E+01 0.59480696E+02 1.625983 1.570805 -1.283039 2.300647 0.995933 3.557195 10.513057 0.440526 1.470676 -0.669563 -0.002577 0.011234 0.008049 0.014058 0.000451 -0.001069 0.002539 0.003448 0.012258 -0.004644 -0.000345 0.004989 1.648096 1.554563 -0.280697 -0.166904 1.861683 0.252006 1.528042 0.000008 43 H -1.957296 0.144897 8.249027 0.173508 0.878462 0.65586484E+01 0.62927375E+02 1.667864 1.613388 -1.482081 2.188008 0.994373 3.862061 11.663556 0.428930 1.488314 -0.664665 0.003320 -0.007848 0.011095 0.013989 0.000073 0.002218 0.000485 -0.006236 -0.003912 -0.004185 0.000355 0.003831 1.688334 1.380548 -0.056786 0.026373 1.900610 -0.326944 1.783846 0.000008 44 H -1.159997 1.209368 7.358980 0.199335 0.808061 0.58457347E+01 0.54278926E+02 1.572077 1.521096 -1.174519 2.365328 0.995433 3.410739 10.001436 0.444435 1.484245 -0.667789 0.013571 0.008653 -0.001205 0.016140 0.001024 -0.001912 -0.000710 0.001506 0.002764 -0.001779 -0.001120 0.002899 1.600196 2.043767 0.228015 -0.170292 1.420975 -0.058994 1.335846 0.000007 45 H 8.831492 1.798257 8.235710 0.137346 0.886301 0.66881001E+01 0.63690981E+02 1.607668 1.575408 -0.994473 2.407906 0.995947 3.633193 10.498497 0.462185 1.391601 -0.684337 0.009223 -0.026341 -0.003137 0.028084 -0.007642 -0.001230 0.001374 -0.010225 -0.010076 -0.007563 -0.003533 0.011096 1.613965 1.610853 -0.335008 -0.147551 1.839775 0.142873 1.391267 0.000008 46 H -4.989114 3.235697 8.944862 0.137210 1.074554 0.84175026E+01 0.83130489E+02 1.700479 1.669877 -0.768450 2.509803 0.999499 3.365335 9.243154 0.499243 1.242274 -0.719056 0.011106 0.016027 0.018198 0.026672 0.004234 0.002404 0.005980 -0.012217 0.001332 -0.007702 -0.003390 0.011092 1.696082 1.889107 0.362785 0.179258 1.644214 0.133824 1.554926 0.000015 47 H 10.388081 -0.308957 4.196095 0.150824 1.020387 0.76116212E+01 0.72758791E+02 1.590395 1.543659 -0.963182 2.423514 0.999286 3.205353 8.452646 0.545809 1.173970 -0.734759 -0.007866 0.019723 -0.010250 0.023579 0.001444 0.008434 -0.004988 0.002694 0.016267 -0.009999 -0.001854 0.011853 1.592137 1.385083 -0.248730 0.101628 1.948891 -0.244630 1.442437 0.000004 48 H 11.332233 -1.596909 4.096214 0.140513 0.971738 0.69640962E+01 0.65576923E+02 1.582017 1.508202 -0.850189 2.478538 0.999256 3.259994 8.735749 0.531049 1.224857 -0.721783 0.014502 -0.006332 -0.011888 0.019792 -0.000494 0.001778 0.003501 0.015551 0.017447 -0.011439 0.003890 0.007549 1.610425 1.631526 -0.345432 -0.343539 1.589721 0.351482 1.610028 0.000004 49 H 9.912392 -1.700938 4.824233 0.141749 0.957943 0.71832345E+01 0.68523725E+02 1.603914 1.564168 -0.755693 2.526237 0.999677 3.294971 9.040029 0.502698 1.277256 -0.710539 -0.018337 -0.010391 0.005657 0.021823 0.008115 0.001544 -0.001293 0.003765 0.022948 -0.012350 0.004458 0.007892 1.605788 1.873332 0.366830 -0.090755 1.663618 -0.000851 1.280416 0.000006 50 H -1.532019 -1.506265 7.405591 0.153692 0.957462 0.73241620E+01 0.71465509E+02 1.708848 1.662001 -1.276089 2.293895 0.993565 3.645163 10.718215 0.443845 1.414282 -0.680480 0.013223 0.008004 0.022373 0.027194 -0.002700 0.011993 -0.002305 -0.010368 0.007830 -0.014812 0.002520 0.012291 1.715361 1.576930 0.087045 0.269381 1.602343 0.342652 1.966811 0.000009 51 H -2.553325 -2.573248 6.789661 0.136303 0.932961 0.70207284E+01 0.67227261E+02 1.628111 1.586311 -0.937700 2.436739 0.997837 3.506877 9.943516 0.475902 1.344082 -0.694903 -0.013476 -0.011464 0.005095 0.018411 -0.001053 0.005394 -0.005205 0.007651 -0.022444 -0.011204 0.001157 0.010047 1.629762 1.633771 0.397084 -0.113655 1.901052 -0.078201 1.354462 0.000006 52 H -1.235975 -2.166309 5.978409 0.136564 1.021514 0.77065008E+01 0.75853153E+02 1.749308 1.674501 -1.331502 2.248723 0.994154 3.759547 10.957805 0.456084 1.364410 -0.689382 0.015925 -0.003635 -0.011627 0.020050 -0.006424 -0.004138 -0.005335 0.002139 0.011423 -0.011408 0.004578 0.006830 1.783338 2.096167 -0.325463 -0.423189 1.571738 0.277754 1.682108 0.000008 53 H 7.373909 2.715805 10.364277 0.104826 1.119277 0.87274468E+01 0.87112722E+02 1.753036 1.702831 -0.713261 2.524785 0.999054 3.531327 9.801592 0.492521 1.245912 -0.717388 0.004099 0.022330 0.023519 0.032689 0.001296 0.001032 0.007749 -0.004458 0.008871 -0.006016 -0.003860 0.009876 1.771622 1.474991 0.032877 0.076677 1.466656 0.295693 2.373220 0.000017 54 H 7.216852 1.281198 9.659563 0.095274 0.982397 0.75020603E+01 0.72560606E+02 1.636984 1.600928 -0.694220 2.525613 0.999008 3.601313 10.045556 0.494301 1.281133 -0.707904 0.000094 -0.028187 -0.002342 0.028284 -0.000153 0.001521 -0.003001 -0.008007 -0.027589 -0.009897 0.000784 0.009113 1.643110 1.365089 -0.061240 -0.029050 2.144053 -0.174424 1.420189 0.000014 55 H 5.511023 3.360916 9.467571 0.099141 1.248384 0.10019890E+02 0.10291535E+03 1.842590 1.791284 -0.922870 2.420622 0.997763 3.595285 9.928986 0.496583 1.200873 -0.728321 -0.009991 0.024226 0.021740 0.034049 -0.003222 0.000458 0.003392 -0.016873 -0.002599 -0.008753 -0.001654 0.010408 1.849296 1.795197 -0.311900 -0.370825 1.736929 0.287233 2.015762 0.000009 56 H 5.355907 1.925583 8.757309 0.097623 1.000829 0.78050389E+01 0.75873189E+02 1.632009 1.615134 -0.655240 2.551345 0.999634 3.485621 9.594260 0.502712 1.253353 -0.715254 -0.016277 -0.028990 -0.003125 0.033394 0.007853 0.001810 -0.002389 -0.006302 -0.001130 -0.009192 0.000434 0.008757 1.627420 1.702865 0.376151 0.025531 1.772781 0.011530 1.406615 0.000011 57 H -3.095738 4.767576 8.112524 0.400674 0.667238 0.45942199E+01 0.39745627E+02 1.356905 1.333849 -1.149432 2.493427 0.999878 2.336792 6.391296 0.487523 1.452222 -0.678524 -0.011551 0.020151 0.018976 0.029993 -0.004253 -0.002542 0.018142 0.000296 -0.014177 -0.019753 0.001054 0.018699 1.350837 1.364977 -0.140024 -0.158168 1.391835 0.124558 1.295698 0.000007 58 H -1.850387 4.245149 7.668610 0.406187 0.607691 0.38201624E+01 0.32451421E+02 1.368581 1.278783 -1.672255 2.197050 0.998726 2.923230 8.677918 0.449170 1.605251 -0.643548 0.011096 -0.007111 0.002723 0.013458 -0.004366 0.002462 0.007798 -0.014850 0.006751 -0.011480 -0.001043 0.012523 1.408451 1.945126 0.093876 -0.026782 1.159673 -0.039334 1.120554 0.000001 59 H 0.834821 2.851152 5.157168 0.153595 0.989515 0.73917880E+01 0.72135649E+02 1.723521 1.648828 -1.382107 2.234961 0.994012 3.712526 10.840481 0.455065 1.379216 -0.686242 -0.008855 -0.007878 0.020653 0.023812 0.000570 0.001714 -0.004699 0.005582 0.015669 -0.007358 0.000075 0.007283 1.756697 1.582099 0.101788 -0.260597 1.696112 -0.404434 1.991880 0.000005 60 H 1.881439 3.958729 4.665534 0.150779 0.899209 0.67064812E+01 0.63493210E+02 1.593361 1.554926 -0.860351 2.484764 0.998855 3.388373 9.556082 0.478539 1.351935 -0.693826 0.015670 0.014730 0.007520 0.022783 0.004332 0.009266 -0.002501 -0.000462 -0.009112 -0.011985 0.002809 0.009176 1.600662 1.671942 0.320371 0.170339 1.741238 0.155063 1.388806 0.000006 61 H 1.788146 2.553450 3.905331 0.152534 1.005915 0.73315210E+01 0.70095650E+02 1.646372 1.571181 -0.803652 2.510307 0.999555 3.214209 8.746252 0.507364 1.262670 -0.714624 0.012976 -0.014314 -0.011787 0.022632 -0.004691 0.003857 0.005426 -0.005445 0.015855 -0.010478 0.001725 0.008753 1.677087 1.720135 -0.428248 -0.172920 1.855064 0.146834 1.456062 0.000006 62 H 9.119852 5.446522 3.014174 0.186693 0.856122 0.62915688E+01 0.59480746E+02 1.625983 1.570805 -1.283039 2.300646 0.995933 3.557196 10.513060 0.440526 1.470675 -0.669563 0.002577 -0.011234 -0.008049 0.014058 0.000451 -0.001069 0.002539 0.003448 0.012258 -0.004644 -0.000345 0.004989 1.648096 1.554564 -0.280697 -0.166904 1.861683 0.252006 1.528042 0.000008 63 H 8.554675 6.935339 2.848817 0.173508 0.878462 0.65586484E+01 0.62927376E+02 1.667864 1.613388 -1.482081 2.188008 0.994373 3.862061 11.663556 0.428930 1.488314 -0.664665 -0.003320 0.007848 -0.011095 0.013989 0.000073 0.002218 0.000485 -0.006236 -0.003912 -0.004185 0.000355 0.003831 1.688334 1.380548 -0.056786 0.026373 1.900610 -0.326944 1.783846 0.000008 64 H 7.757376 5.870868 3.738864 0.199335 0.808061 0.58457389E+01 0.54278974E+02 1.572077 1.521097 -1.174519 2.365327 0.995433 3.410740 10.001439 0.444435 1.484244 -0.667789 -0.013571 -0.008653 0.001205 0.016140 0.001024 -0.001912 -0.000710 0.001506 0.002764 -0.001779 -0.001120 0.002899 1.600197 2.043768 0.228016 -0.170292 1.420976 -0.058994 1.335846 0.000007 65 H -2.234113 5.281979 2.862134 0.137346 0.886301 0.66881013E+01 0.63690994E+02 1.607668 1.575408 -0.994473 2.407906 0.995947 3.633193 10.498497 0.462185 1.391601 -0.684337 -0.009223 0.026341 0.003137 0.028084 -0.007642 -0.001230 0.001374 -0.010225 -0.010076 -0.007563 -0.003533 0.011096 1.613965 1.610853 -0.335008 -0.147551 1.839775 0.142873 1.391267 0.000008 66 H 11.586493 3.844539 2.152982 0.137210 1.074553 0.84174983E+01 0.83130436E+02 1.700479 1.669877 -0.768450 2.509803 0.999499 3.365334 9.243151 0.499243 1.242274 -0.719056 -0.011106 -0.016027 -0.018198 0.026672 0.004234 0.002404 0.005980 -0.012217 0.001332 -0.007702 -0.003390 0.011092 1.696082 1.889107 0.362785 0.179258 1.644213 0.133824 1.554926 0.000015 67 H -3.790702 7.389193 6.901749 0.150821 1.020391 0.76116601E+01 0.72759261E+02 1.590400 1.543664 -0.963186 2.423511 0.999286 3.205360 8.452672 0.545808 1.173971 -0.734759 0.007866 -0.019723 0.010250 0.023579 0.001444 0.008434 -0.004988 0.002694 0.016267 -0.009999 -0.001854 0.011853 1.592143 1.385087 -0.248731 0.101629 1.948898 -0.244632 1.442442 0.000004 68 H -4.734854 8.677145 7.001630 0.140512 0.971738 0.69641013E+01 0.65576982E+02 1.582018 1.508203 -0.850188 2.478538 0.999256 3.259995 8.735752 0.531049 1.224857 -0.721783 -0.014502 0.006332 0.011888 0.019792 -0.000494 0.001778 0.003501 0.015551 0.017447 -0.011439 0.003890 0.007549 1.610426 1.631527 -0.345433 -0.343539 1.589722 0.351482 1.610029 0.000004 69 H -3.315013 8.781174 6.273611 0.141749 0.957944 0.71832408E+01 0.68523803E+02 1.603915 1.564169 -0.755693 2.526237 0.999677 3.294972 9.040034 0.502698 1.277257 -0.710539 0.018337 0.010391 -0.005657 0.021823 0.008115 0.001544 -0.001293 0.003765 0.022948 -0.012350 0.004458 0.007892 1.605789 1.873333 0.366830 -0.090755 1.663619 -0.000851 1.280416 0.000006 70 H 8.129398 8.586501 3.692253 0.153692 0.957463 0.73241629E+01 0.71465518E+02 1.708848 1.662001 -1.276089 2.293895 0.993565 3.645163 10.718214 0.443845 1.414282 -0.680480 -0.013223 -0.008004 -0.022373 0.027194 -0.002700 0.011993 -0.002305 -0.010368 0.007830 -0.014812 0.002520 0.012291 1.715361 1.576929 0.087045 0.269381 1.602343 0.342652 1.966811 0.000009 71 H 9.150704 9.653484 4.308183 0.136303 0.932962 0.70207360E+01 0.67227350E+02 1.628111 1.586311 -0.937701 2.436739 0.997837 3.506879 9.943522 0.475902 1.344081 -0.694903 0.013476 0.011464 -0.005095 0.018411 -0.001053 0.005394 -0.005205 0.007651 -0.022444 -0.011204 0.001157 0.010047 1.629762 1.633772 0.397084 -0.113656 1.901053 -0.078201 1.354462 0.000006 72 H 7.833354 9.246545 5.119435 0.136563 1.021514 0.77065035E+01 0.75853188E+02 1.749309 1.674502 -1.331503 2.248723 0.994154 3.759548 10.957809 0.456084 1.364410 -0.689382 -0.015925 0.003635 0.011627 0.020050 -0.006424 -0.004138 -0.005335 0.002139 0.011423 -0.011408 0.004578 0.006830 1.783339 2.096168 -0.325463 -0.423189 1.571739 0.277754 1.682109 0.000008 73 H -0.776530 4.364431 0.733567 0.104826 1.119277 0.87274468E+01 0.87112722E+02 1.753036 1.702831 -0.713261 2.524785 0.999054 3.531327 9.801592 0.492521 1.245912 -0.717388 -0.004099 -0.022330 -0.023519 0.032689 0.001296 0.001032 0.007749 -0.004458 0.008871 -0.006016 -0.003860 0.009876 1.771622 1.474991 0.032877 0.076677 1.466656 0.295693 2.373220 0.000017 74 H -0.619473 5.799038 1.438281 0.095274 0.982397 0.75020572E+01 0.72560566E+02 1.636983 1.600928 -0.694219 2.525614 0.999008 3.601312 10.045551 0.494301 1.281133 -0.707904 -0.000094 0.028187 0.002342 0.028284 -0.000153 0.001521 -0.003001 -0.008007 -0.027589 -0.009897 0.000784 0.009113 1.643110 1.365089 -0.061240 -0.029050 2.144052 -0.174424 1.420189 0.000014 75 H 1.086356 3.719320 1.630273 0.099141 1.248384 0.10019890E+02 0.10291535E+03 1.842590 1.791284 -0.922870 2.420622 0.997763 3.595285 9.928987 0.496583 1.200873 -0.728320 0.009991 -0.024226 -0.021740 0.034049 -0.003222 0.000458 0.003392 -0.016873 -0.002599 -0.008753 -0.001654 0.010408 1.849296 1.795197 -0.311900 -0.370825 1.736930 0.287233 2.015762 0.000009 76 H 1.241472 5.154653 2.340535 0.097623 1.000829 0.78050347E+01 0.75873144E+02 1.632009 1.615134 -0.655240 2.551345 0.999634 3.485620 9.594259 0.502712 1.253354 -0.715254 0.016277 0.028990 0.003125 0.033394 0.007853 0.001810 -0.002389 -0.006302 -0.001130 -0.009192 0.000434 0.008757 1.627420 1.702865 0.376151 0.025531 1.772781 0.011530 1.406615 0.000011 77 H 9.693117 2.312660 2.985320 0.400671 0.667241 0.45942475E+01 0.39745932E+02 1.356911 1.333855 -1.149436 2.493424 0.999878 2.336797 6.391318 0.487521 1.452226 -0.678524 0.011551 -0.020151 -0.018976 0.029993 -0.004253 -0.002542 0.018142 0.000296 -0.014177 -0.019753 0.001054 0.018699 1.350843 1.364983 -0.140025 -0.158169 1.391841 0.124559 1.295704 0.000007 78 H 8.447766 2.835087 3.429234 0.406187 0.607692 0.38201640E+01 0.32451435E+02 1.368581 1.278783 -1.672254 2.197051 0.998726 2.923230 8.677916 0.449171 1.605250 -0.643548 -0.011096 0.007111 -0.002723 0.013458 -0.004366 0.002462 0.007798 -0.014850 0.006751 -0.011480 -0.001043 0.012523 1.408451 1.945127 0.093876 -0.026782 1.159673 -0.039334 1.120554 0.000001 79 C 1.436423 10.023668 2.400464 -0.202614 41.965794 0.63246633E+03 0.16294174E+05 10.562730 8.469395 -0.341125 1.854272 0.998289 32.146113 96.048465 0.559001 0.425303 -1.060933 0.073888 -0.001522 -0.044742 0.086392 -0.011022 0.005283 -0.013851 0.008586 0.026989 -0.019446 -0.001972 0.021418 12.016178 13.584927 1.824596 -5.054972 10.768256 2.315598 11.695352 0.000006 80 C -1.597307 9.628214 2.565822 -0.205983 42.560221 0.64488145E+03 0.16711276E+05 10.698775 8.573149 -0.394924 1.836945 0.998026 32.414738 97.444522 0.553024 0.427398 -1.058597 -0.066654 -0.011906 -0.048869 0.083502 0.004530 -0.006201 -0.010217 0.011460 0.016592 -0.013961 -0.001561 0.015522 12.161621 14.710466 0.146976 5.505869 11.878077 1.672208 9.896320 0.000009 81 C 0.883284 4.967680 7.305711 0.571010 24.676758 0.26427969E+03 0.55442687E+04 7.821770 5.750422 -0.097584 2.015933 0.999427 22.826618 64.158837 0.622241 0.469210 -1.022097 0.002394 -0.042841 0.044533 0.061840 -0.005292 -0.018946 0.079076 -0.040203 0.094877 -0.064765 -0.035796 0.100561 9.425291 8.727754 -0.031387 0.878398 10.871502 -5.270766 8.676616 0.000004 82 C 3.664159 10.116742 0.693615 -0.019298 35.906050 0.44972806E+03 0.10605829E+05 9.478920 7.079645 -0.046568 1.991247 0.999210 27.447040 77.652376 0.621451 0.417931 -1.068969 -0.030199 -0.006238 0.036467 0.047757 -0.001503 -0.001180 -0.004057 -0.012164 0.012154 -0.008532 0.000418 0.008114 11.244327 13.090883 0.660918 -5.947010 9.104821 2.189259 11.537278 0.000007 83 C 0.258800 8.228990 4.547896 -0.204322 41.703096 0.63907575E+03 0.16534378E+05 10.555561 8.547665 -0.418708 1.835230 0.997458 32.208386 96.956387 0.552200 0.428720 -1.057079 0.013422 -0.057759 0.057350 0.082494 -0.000305 0.001147 0.022991 -0.036068 0.027639 -0.022747 -0.011666 0.034413 11.759087 13.753655 0.456606 0.716480 12.719329 -4.077760 8.804278 0.000003 84 C 1.454423 -0.872000 6.787441 -0.021363 34.446559 0.45900455E+03 0.10882840E+05 9.242388 7.174563 0.038288 2.023682 0.999270 27.360067 77.680780 0.614293 0.420538 -1.067028 0.010907 -0.030632 -0.035217 0.047932 0.005171 -0.008523 -0.007155 0.019202 -0.012245 -0.013264 -0.004473 0.017737 10.760798 5.660029 -1.128311 -0.790066 12.853144 4.026470 13.769221 0.000004 85 C -0.730440 3.147937 10.924718 0.569389 23.629379 0.26850531E+03 0.56701906E+04 7.664406 5.852153 -0.059078 2.030833 0.999561 23.045390 65.548310 0.606389 0.478310 -1.014529 0.048588 -0.022845 -0.040029 0.066971 -0.017371 0.081382 -0.016915 0.013057 0.156785 -0.073385 -0.035854 0.109239 8.875249 10.085428 0.461767 -4.604740 7.923787 0.601237 8.616533 0.000012 86 C 1.413169 -0.531241 5.437944 -0.105656 32.322591 0.44596963E+03 0.10571309E+05 8.895817 7.115562 0.131350 2.021064 0.999545 29.271967 85.012390 0.606929 0.425740 -1.056367 0.017120 -0.026356 0.005594 0.031923 -0.003924 -0.000143 -0.018537 0.003505 -0.068102 -0.031206 0.011334 0.019872 9.996095 5.596047 -0.644276 -0.441927 12.326676 2.883795 12.065562 0.000004 87 C 1.489345 -1.523668 4.464663 -0.091740 31.519711 0.43075329E+03 0.10127582E+05 8.680129 6.935631 0.215465 2.040772 0.999720 29.382399 85.127988 0.622092 0.418769 -1.060192 0.017548 -0.010531 0.035308 0.040810 0.001070 0.005778 -0.024297 0.004433 0.086790 -0.027901 -0.012004 0.039906 9.783059 5.308370 -0.569702 -0.214542 12.949292 3.587069 11.091514 0.000005 88 C 3.368815 11.198632 1.518185 -0.101891 31.587903 0.42753979E+03 0.10025294E+05 8.724674 6.946830 0.081007 2.003800 0.999660 29.107041 84.000632 0.617103 0.423280 -1.058193 -0.010675 -0.021374 0.011515 0.026521 0.015054 0.021180 -0.006470 -0.023484 -0.041024 -0.034950 0.008584 0.026366 9.652003 9.934662 0.235116 -4.303627 8.960298 2.278609 10.061049 0.000010 89 C 1.623176 -2.875262 4.812025 -0.201421 42.541178 0.64195990E+03 0.16602890E+05 10.717948 8.551276 -0.360147 1.851632 0.997732 32.139685 96.261046 0.554428 0.427155 -1.059627 0.011772 0.061222 0.054302 0.082677 0.003005 0.002627 0.002390 0.026503 -0.008306 -0.012656 -0.002774 0.015431 12.566593 6.314770 -0.825582 -0.254410 16.358007 4.901177 15.027001 0.000000 90 C 10.835041 8.188103 1.365035 -0.116811 31.876736 0.44615247E+03 0.10563230E+05 8.760761 7.068480 0.303694 2.078642 0.999393 29.094125 84.094804 0.616017 0.419952 -1.061343 0.006855 0.024848 0.014796 0.029721 0.017404 -0.008244 0.007642 -0.044463 0.010838 -0.032960 0.005593 0.027366 9.807010 12.283578 -0.192210 4.483673 8.977934 0.386615 8.159518 0.000019 91 C 1.547235 7.862675 4.961846 -0.075777 31.710196 0.44593097E+03 0.10618022E+05 8.838078 7.143044 -0.039911 1.964278 0.999074 29.695373 87.721066 0.599515 0.429072 -1.049558 -0.032838 -0.016244 0.015579 0.039811 0.014986 -0.017689 0.023884 0.003796 -0.026056 -0.039409 0.017880 0.021528 9.741207 11.512601 0.058325 0.496963 10.022194 -3.801991 7.688827 0.000009 92 C 10.419582 10.545497 1.464915 -0.122271 31.545257 0.43387160E+03 0.10189937E+05 8.635150 6.942532 0.156771 2.019764 0.999754 29.336236 84.153646 0.626023 0.416587 -1.064638 0.021766 -0.019974 -0.002038 0.029612 -0.022033 -0.001939 -0.018048 -0.016761 -0.066120 -0.032065 -0.005838 0.037904 9.507370 10.665880 0.988951 4.292129 9.369533 1.827627 8.486697 0.000013 93 C 2.273390 11.141573 2.379378 -0.081532 31.555858 0.43005723E+03 0.10117427E+05 8.705183 6.947654 0.112961 2.007809 0.999771 29.422496 85.554462 0.618559 0.420902 -1.057769 0.016931 -0.032591 -0.017180 0.040546 -0.005637 0.015896 0.019578 -0.046455 -0.017462 -0.034718 -0.000771 0.035489 9.639489 10.522750 1.141930 -3.875892 9.104011 2.164683 9.291707 0.000009 94 C -0.624903 6.430511 5.921810 -0.108781 33.386010 0.45746414E+03 0.10974782E+05 9.202430 7.271636 -0.197669 1.908497 0.998934 30.309675 90.204901 0.589018 0.433449 -1.045717 0.023225 0.016331 -0.016153 0.032665 0.015374 -0.012463 0.021636 -0.003247 0.022400 -0.033432 0.008594 0.024838 10.276053 11.294235 -0.486842 1.402544 11.388260 -4.557186 8.145663 -0.000007 95 C 8.769702 9.079260 0.240823 0.593580 23.256121 0.24925652E+03 0.51578545E+04 7.500652 5.596739 0.051023 2.073427 0.999421 22.346506 62.566284 0.628100 0.471254 -1.020055 -0.055880 -0.004304 -0.029901 0.063523 -0.058255 -0.059973 0.068010 -0.035957 0.012102 -0.069336 -0.056686 0.126022 8.789893 10.575075 1.631941 3.337717 7.271515 -1.725847 8.523090 0.000017 96 C 1.569031 -2.204539 7.149231 -0.096725 31.604997 0.44264103E+03 0.10506945E+05 8.834807 7.133994 -0.097789 1.948722 0.999138 29.482626 86.600089 0.598461 0.431167 -1.049603 0.006078 0.003777 -0.023204 0.024282 0.013351 -0.011141 -0.014960 0.048674 0.013748 -0.033976 0.000604 0.033372 9.903693 5.395773 -1.019293 0.016065 12.440380 3.324495 11.874926 0.000005 97 C 1.381989 0.169423 7.872811 0.598227 22.427309 0.24898407E+03 0.51608033E+04 7.339068 5.617544 0.014178 2.060242 0.999545 22.496708 63.439736 0.621738 0.475283 -1.015915 0.007102 0.041856 0.049472 0.065191 -0.012036 0.021127 -0.017637 0.140193 -0.143620 -0.065015 -0.033557 0.098572 8.452925 4.665233 -0.187060 -1.033359 10.026679 1.582586 10.666863 0.000014 98 C 10.033770 9.278762 1.040978 -0.002878 35.688262 0.45289106E+03 0.10686758E+05 9.455912 7.114929 0.017521 2.016799 0.999371 27.102353 76.410098 0.619263 0.419159 -1.069424 0.039321 0.006738 0.023494 0.046298 0.004869 -0.012442 -0.016555 0.005984 0.033473 -0.018304 -0.008273 0.026577 11.290454 14.591791 0.838382 6.119846 9.583682 1.197248 9.695890 0.000006 99 C 1.657005 -3.189922 6.178170 -0.090075 31.583207 0.44090014E+03 0.10444189E+05 8.730720 7.033939 0.077840 1.993874 0.999755 29.691694 86.822319 0.614445 0.420812 -1.057126 0.010065 0.037699 -0.008703 0.039978 0.002596 -0.007837 -0.032885 0.000908 -0.047450 -0.039571 0.007020 0.032551 9.833011 4.999751 -0.696086 -0.013128 12.470794 3.820401 12.028487 0.000001 100 C -2.421544 10.713254 2.243984 -0.095880 32.098740 0.43680325E+03 0.10311948E+05 8.767509 6.980876 0.063653 1.982650 0.999803 29.881172 86.922435 0.620135 0.418374 -1.059799 -0.001602 -0.036320 -0.021094 0.042032 0.014689 -0.004479 0.002559 -0.066953 -0.055925 -0.029469 -0.016448 0.045917 9.693004 11.085734 0.055298 4.224439 9.679158 1.813697 8.314122 0.000012 101 C 0.661421 6.093764 6.340198 -0.017940 36.400901 0.44179233E+03 0.10359020E+05 9.527926 6.985117 0.012185 2.011381 0.999326 27.199516 76.408249 0.630732 0.414153 -1.072784 -0.005996 0.035741 -0.027969 0.045778 0.004347 0.002592 0.010877 -0.007392 0.022002 -0.010033 -0.006049 0.016081 11.533566 10.968168 0.077518 0.934940 13.764682 -6.491105 9.867848 -0.000003 102 C 1.744775 6.812249 5.845234 -0.105352 32.981234 0.44966410E+03 0.10702554E+05 9.038337 7.153230 -0.007500 1.972450 0.999586 29.637278 86.822255 0.603058 0.426724 -1.053621 -0.027654 0.009800 -0.007838 0.030369 -0.015746 0.007399 0.023946 0.016013 0.019944 -0.035306 0.011453 0.023854 10.118668 10.813532 1.391197 -0.177490 11.623791 -4.514005 7.918681 0.000003 103 C 2.842176 9.000873 0.695835 -0.101777 33.207140 0.45583854E+03 0.10895168E+05 9.138759 7.241702 -0.035679 1.966388 0.999484 29.648973 87.263872 0.593993 0.431421 -1.049912 0.007223 0.010289 0.032762 0.035091 -0.020117 0.013395 0.005851 -0.024987 0.035036 -0.034144 0.015533 0.018612 10.286985 12.202509 1.394148 -4.308206 8.765430 1.786047 9.893018 0.000022 104 C 1.733596 8.962009 1.532612 -0.084685 32.452808 0.44465292E+03 0.10552223E+05 8.906642 7.081440 0.148264 2.020935 0.999679 29.535924 86.359527 0.610281 0.422915 -1.056130 0.030588 0.027248 0.011633 0.042584 0.013185 0.021094 -0.003357 -0.028590 -0.056915 -0.036010 0.006524 0.029486 10.045006 11.516317 0.813526 -4.462469 8.325096 2.195484 10.293604 0.000024 105 C -0.816348 7.484478 5.043970 -0.090789 32.842394 0.45428581E+03 0.10875852E+05 9.055288 7.209087 -0.051407 1.956290 0.998927 30.105858 89.405602 0.596361 0.429005 -1.048771 0.039651 -0.011412 0.009436 0.042326 -0.003183 0.009666 0.025549 0.029206 -0.028577 -0.036711 0.013172 0.023539 10.076400 11.178061 0.578732 0.716862 11.178459 -4.178507 7.872681 -0.000001 106 C -1.978407 8.371108 2.086395 -0.090923 33.032501 0.45861513E+03 0.10998359E+05 9.096178 7.255965 -0.018758 1.964893 0.999235 30.113254 89.313109 0.593271 0.430500 -1.048546 -0.025396 0.038035 -0.004998 0.046007 -0.017813 -0.009990 -0.015779 -0.021466 -0.025169 -0.030010 0.002411 0.027599 10.239718 12.259527 0.364322 4.687268 9.933303 1.150268 8.526323 0.000017 107 C 5.160956 -2.943432 8.697380 -0.202614 41.965798 0.63246639E+03 0.16294176E+05 10.562730 8.469396 -0.341125 1.854271 0.998289 32.146115 96.048473 0.559001 0.425303 -1.060933 -0.073888 0.001522 0.044742 0.086392 -0.011022 0.005283 -0.013851 0.008586 0.026989 -0.019446 -0.001972 0.021418 12.016179 13.584928 1.824596 -5.054972 10.768257 2.315598 11.695353 0.000006 108 C 8.194686 -2.547978 8.532022 -0.205983 42.560219 0.64488140E+03 0.16711275E+05 10.698775 8.573149 -0.394924 1.836945 0.998026 32.414737 97.444520 0.553024 0.427398 -1.058597 0.066654 0.011906 0.048869 0.083502 0.004530 -0.006201 -0.010217 0.011460 0.016592 -0.013961 -0.001561 0.015522 12.161621 14.710466 0.146976 5.505869 11.878076 1.672208 9.896320 0.000009 109 C 5.714095 2.112556 3.792133 0.571010 24.676759 0.26427971E+03 0.55442693E+04 7.821770 5.750422 -0.097583 2.015933 0.999427 22.826619 64.158838 0.622241 0.469210 -1.022097 -0.002394 0.042841 -0.044533 0.061840 -0.005292 -0.018947 0.079076 -0.040204 0.094877 -0.064765 -0.035796 0.100561 9.425291 8.727754 -0.031387 0.878398 10.871502 -5.270767 8.676616 0.000004 110 C 2.933220 -3.036506 10.404229 -0.019298 35.906046 0.44972801E+03 0.10605828E+05 9.478919 7.079644 -0.046568 1.991247 0.999210 27.447038 77.652367 0.621452 0.417931 -1.068969 0.030199 0.006238 -0.036467 0.047757 -0.001503 -0.001180 -0.004057 -0.012164 0.012154 -0.008532 0.000418 0.008114 11.244326 13.090881 0.660918 -5.947009 9.104821 2.189259 11.537277 0.000007 111 C 6.338579 -1.148754 6.549948 -0.204322 41.703095 0.63907572E+03 0.16534377E+05 10.555561 8.547666 -0.418708 1.835230 0.997458 32.208385 96.956385 0.552200 0.428720 -1.057079 -0.013422 0.057759 -0.057350 0.082494 -0.000305 0.001147 0.022991 -0.036068 0.027639 -0.022747 -0.011666 0.034413 11.759088 13.753655 0.456606 0.716480 12.719329 -4.077760 8.804278 0.000003 112 C 5.142956 7.952236 4.310403 -0.021363 34.446555 0.45900448E+03 0.10882838E+05 9.242388 7.174563 0.038288 2.023682 0.999270 27.360065 77.680777 0.614293 0.420538 -1.067028 -0.010907 0.030632 0.035217 0.047932 0.005171 -0.008523 -0.007155 0.019203 -0.012246 -0.013264 -0.004473 0.017737 10.760798 5.660029 -1.128311 -0.790066 12.853143 4.026469 13.769221 0.000004 113 C 7.327819 3.932299 0.173126 0.569389 23.629377 0.26850529E+03 0.56701901E+04 7.664406 5.852153 -0.059078 2.030833 0.999561 23.045389 65.548306 0.606389 0.478310 -1.014529 -0.048588 0.022845 0.040029 0.066971 -0.017371 0.081382 -0.016915 0.013057 0.156785 -0.073385 -0.035854 0.109239 8.875249 10.085427 0.461767 -4.604740 7.923787 0.601237 8.616532 0.000012 114 C 5.184210 7.611477 5.659900 -0.105656 32.322591 0.44596962E+03 0.10571308E+05 8.895817 7.115562 0.131350 2.021064 0.999545 29.271967 85.012390 0.606929 0.425740 -1.056367 -0.017120 0.026356 -0.005594 0.031923 -0.003924 -0.000144 -0.018537 0.003504 -0.068102 -0.031206 0.011334 0.019872 9.996094 5.596046 -0.644276 -0.441927 12.326676 2.883794 12.065561 0.000004 115 C 5.108034 8.603904 6.633181 -0.091741 31.519723 0.43075349E+03 0.10127588E+05 8.680132 6.935633 0.215464 2.040772 0.999720 29.382405 85.128013 0.622091 0.418769 -1.060192 -0.017548 0.010531 -0.035308 0.040810 0.001070 0.005778 -0.024297 0.004433 0.086790 -0.027901 -0.012004 0.039905 9.783062 5.308372 -0.569702 -0.214542 12.949298 3.587071 11.091517 0.000004 116 C 3.228564 -4.118396 9.579659 -0.101891 31.587895 0.42753965E+03 0.10025289E+05 8.724673 6.946829 0.081007 2.003801 0.999660 29.107037 84.000616 0.617103 0.423280 -1.058193 0.010675 0.021374 -0.011515 0.026521 0.015054 0.021180 -0.006470 -0.023484 -0.041024 -0.034950 0.008584 0.026366 9.652001 9.934660 0.235117 -4.303626 8.960297 2.278608 10.061046 0.000010 117 C 4.974203 9.955498 6.285819 -0.201421 42.541173 0.64195982E+03 0.16602888E+05 10.717947 8.551276 -0.360147 1.851632 0.997732 32.139683 96.261036 0.554428 0.427155 -1.059627 -0.011772 -0.061222 -0.054302 0.082677 0.003005 0.002627 0.002390 0.026503 -0.008306 -0.012656 -0.002774 0.015431 12.566591 6.314769 -0.825582 -0.254410 16.358005 4.901177 15.026999 0.000000 118 C -4.237662 -1.107867 9.732809 -0.116811 31.876742 0.44615257E+03 0.10563233E+05 8.760762 7.068481 0.303694 2.078642 0.999393 29.094128 84.094816 0.616017 0.419952 -1.061343 -0.006855 -0.024848 -0.014796 0.029721 0.017404 -0.008244 0.007642 -0.044463 0.010839 -0.032960 0.005594 0.027366 9.807011 12.283580 -0.192211 4.483673 8.977935 0.386615 8.159519 0.000019 119 C 5.050144 -0.782439 6.135998 -0.075777 31.710192 0.44593089E+03 0.10618019E+05 8.838077 7.143043 -0.039910 1.964279 0.999074 29.695370 87.721052 0.599515 0.429072 -1.049558 0.032838 0.016244 -0.015579 0.039811 0.014986 -0.017689 0.023884 0.003796 -0.026056 -0.039408 0.017880 0.021529 9.741206 11.512599 0.058325 0.496963 10.022193 -3.801990 7.688826 0.000010 120 C -3.822203 -3.465261 9.632929 -0.122271 31.545275 0.43387191E+03 0.10189947E+05 8.635154 6.942535 0.156770 2.019764 0.999754 29.336247 84.153690 0.626022 0.416587 -1.064638 -0.021766 0.019974 0.002038 0.029612 -0.022033 -0.001939 -0.018048 -0.016761 -0.066120 -0.032065 -0.005838 0.037904 9.507374 10.665885 0.988952 4.292131 9.369536 1.827629 8.486701 0.000013 121 C 4.323989 -4.061337 8.718466 -0.081532 31.555863 0.43005731E+03 0.10117430E+05 8.705184 6.947655 0.112960 2.007809 0.999771 29.422499 85.554474 0.618559 0.420902 -1.057769 -0.016931 0.032591 0.017180 0.040546 -0.005637 0.015896 0.019578 -0.046455 -0.017462 -0.034718 -0.000771 0.035489 9.639490 10.522751 1.141931 -3.875893 9.104012 2.164683 9.291708 0.000009 122 C 7.222282 0.649725 5.176034 -0.108781 33.386013 0.45746418E+03 0.10974784E+05 9.202431 7.271636 -0.197669 1.908496 0.998934 30.309677 90.204909 0.589018 0.433449 -1.045717 -0.023225 -0.016331 0.016153 0.032665 0.015374 -0.012463 0.021636 -0.003247 0.022400 -0.033432 0.008594 0.024838 10.276054 11.294236 -0.486842 1.402544 11.388261 -4.557186 8.145664 -0.000007 123 C -2.172323 -1.999024 10.857021 0.593580 23.256123 0.24925654E+03 0.51578550E+04 7.500652 5.596738 0.051023 2.073427 0.999421 22.346507 62.566285 0.628100 0.471254 -1.020055 0.055880 0.004304 0.029901 0.063523 -0.058255 -0.059973 0.068010 -0.035957 0.012102 -0.069336 -0.056686 0.126022 8.789893 10.575075 1.631941 3.337717 7.271515 -1.725847 8.523090 0.000018 124 C 5.028348 9.284775 3.948613 -0.096725 31.604997 0.44264104E+03 0.10506945E+05 8.834807 7.133994 -0.097790 1.948722 0.999138 29.482626 86.600090 0.598461 0.431167 -1.049603 -0.006078 -0.003777 0.023204 0.024282 0.013351 -0.011141 -0.014960 0.048674 0.013748 -0.033976 0.000604 0.033372 9.903693 5.395773 -1.019293 0.016065 12.440380 3.324495 11.874926 0.000005 125 C 5.215390 6.910813 3.225033 0.598228 22.427301 0.24898398E+03 0.51608009E+04 7.339066 5.617543 0.014178 2.060242 0.999545 22.496703 63.439718 0.621738 0.475283 -1.015915 -0.007102 -0.041856 -0.049472 0.065191 -0.012036 0.021127 -0.017637 0.140193 -0.143620 -0.065015 -0.033557 0.098572 8.452923 4.665233 -0.187060 -1.033358 10.026677 1.582585 10.666860 0.000014 126 C -3.436391 -2.198526 10.056866 -0.002878 35.688262 0.45289104E+03 0.10686757E+05 9.455912 7.114929 0.017520 2.016799 0.999371 27.102353 76.410100 0.619263 0.419159 -1.069424 -0.039321 -0.006738 -0.023494 0.046298 0.004869 -0.012442 -0.016555 0.005984 0.033473 -0.018304 -0.008273 0.026577 11.290454 14.591791 0.838383 6.119846 9.583681 1.197248 9.695890 0.000006 127 C 4.940374 10.270158 4.919674 -0.090075 31.583206 0.44090012E+03 0.10444188E+05 8.730719 7.033939 0.077840 1.993874 0.999755 29.691694 86.822317 0.614446 0.420812 -1.057126 -0.010065 -0.037699 0.008703 0.039978 0.002596 -0.007837 -0.032885 0.000908 -0.047450 -0.039571 0.007020 0.032551 9.833010 4.999750 -0.696086 -0.013128 12.470793 3.820400 12.028486 0.000001 128 C 9.018923 -3.633018 8.853860 -0.095880 32.098745 0.43680334E+03 0.10311950E+05 8.767510 6.980876 0.063653 1.982650 0.999803 29.881175 86.922447 0.620135 0.418375 -1.059799 0.001602 0.036320 0.021095 0.042032 0.014689 -0.004479 0.002559 -0.066953 -0.055925 -0.029469 -0.016448 0.045917 9.693006 11.085736 0.055298 4.224440 9.679158 1.813697 8.314123 0.000012 129 C 5.935958 0.986472 4.757646 -0.017940 36.400903 0.44179235E+03 0.10359021E+05 9.527926 6.985117 0.012185 2.011381 0.999326 27.199517 76.408251 0.630732 0.414153 -1.072784 0.005996 -0.035742 0.027969 0.045778 0.004347 0.002592 0.010877 -0.007392 0.022002 -0.010033 -0.006049 0.016081 11.533566 10.968168 0.077518 0.934940 13.764681 -6.491105 9.867848 -0.000003 130 C 4.852604 0.267987 5.252610 -0.105352 32.981236 0.44966413E+03 0.10702555E+05 9.038337 7.153230 -0.007500 1.972450 0.999586 29.637280 86.822261 0.603058 0.426724 -1.053621 0.027654 -0.009800 0.007838 0.030369 -0.015746 0.007399 0.023946 0.016013 0.019944 -0.035306 0.011453 0.023854 10.118668 10.813533 1.391197 -0.177490 11.623791 -4.514005 7.918681 0.000003 131 C 3.755203 -1.920637 10.402009 -0.101777 33.207138 0.45583850E+03 0.10895167E+05 9.138759 7.241702 -0.035679 1.966388 0.999484 29.648971 87.263866 0.593993 0.431421 -1.049912 -0.007223 -0.010289 -0.032762 0.035091 -0.020117 0.013395 0.005851 -0.024987 0.035036 -0.034144 0.015533 0.018612 10.286985 12.202508 1.394148 -4.308206 8.765429 1.786047 9.893018 0.000022 132 C 4.863783 -1.881773 9.565232 -0.084685 32.452813 0.44465302E+03 0.10552226E+05 8.906643 7.081441 0.148264 2.020935 0.999679 29.535927 86.359538 0.610281 0.422915 -1.056130 -0.030588 -0.027248 -0.011633 0.042584 0.013184 0.021094 -0.003357 -0.028590 -0.056915 -0.036010 0.006524 0.029486 10.045007 11.516318 0.813526 -4.462470 8.325096 2.195484 10.293605 0.000023 133 C 7.413727 -0.404242 6.053874 -0.090789 32.842393 0.45428577E+03 0.10875850E+05 9.055288 7.209087 -0.051407 1.956290 0.998927 30.105857 89.405599 0.596361 0.429005 -1.048771 -0.039651 0.011412 -0.009436 0.042326 -0.003183 0.009666 0.025549 0.029205 -0.028577 -0.036711 0.013172 0.023539 10.076400 11.178060 0.578732 0.716862 11.178459 -4.178507 7.872681 -0.000001 134 C 8.575786 -1.290872 9.011449 -0.090923 33.032501 0.45861512E+03 0.10998359E+05 9.096178 7.255965 -0.018758 1.964893 0.999235 30.113255 89.313114 0.593271 0.430500 -1.048546 0.025396 -0.038035 0.004998 0.046007 -0.017813 -0.009990 -0.015779 -0.021466 -0.025169 -0.030010 0.002411 0.027599 10.239718 12.259527 0.364321 4.687268 9.933303 1.150267 8.526323 0.000017 135 C -2.826921 0.473204 6.425652 0.534399 22.261252 0.26596698E+03 0.55696343E+04 7.231716 5.765438 0.344472 2.178631 0.999623 22.137273 61.480634 0.624078 0.468671 -1.025863 -0.017887 0.059350 0.005043 0.062191 0.034042 -0.014416 -0.014460 0.063887 0.078733 -0.060491 0.011052 0.049439 7.987650 6.516055 -1.592645 2.195342 10.380192 1.219316 7.066702 0.000010 136 C 7.631564 3.261761 7.371188 0.475099 23.085004 0.27358182E+03 0.57410675E+04 7.246709 5.748076 0.366292 2.179313 0.999837 22.353928 61.146402 0.644483 0.452886 -1.039842 0.030868 0.012948 -0.039257 0.051590 -0.002442 0.022544 0.021300 -0.103707 0.057262 -0.067848 0.012074 0.055774 8.048005 9.770463 0.339257 -1.790704 5.318434 -2.806628 9.055119 0.000009 137 C 5.321623 3.836101 6.723074 -0.335122 26.151487 0.40732781E+03 0.94371250E+04 7.539504 6.587535 0.125173 2.030240 0.996474 29.978464 86.018113 0.661725 0.399515 -1.073508 0.054279 -0.037742 0.057189 0.087415 -0.028736 0.052626 -0.034840 0.063649 0.058388 -0.057830 -0.031066 0.088896 8.066900 8.793233 -1.574424 1.388783 7.743647 -1.499561 7.663821 0.000003 138 C -2.050229 0.902302 7.634207 -0.596229 30.668002 0.53681319E+03 0.13277541E+05 8.203002 7.411905 -0.064042 1.941605 0.995420 33.315790 97.610949 0.645274 0.383767 -1.088285 -0.005261 0.015066 -0.013012 0.020591 0.007328 0.031198 0.002703 -0.006775 0.057098 -0.032877 -0.006075 0.038951 8.545378 8.445400 0.404202 1.475433 8.101398 0.637022 9.089335 0.000009 139 C 8.347774 2.610663 8.529803 -0.327061 28.169534 0.47760632E+03 0.11489174E+05 7.955629 7.180813 0.000098 1.980566 0.997919 30.577868 88.760282 0.628896 0.404863 -1.072309 -0.062100 -0.016119 0.055375 0.084750 0.004500 -0.024239 -0.006656 -0.004945 0.024974 -0.024527 -0.003829 0.028357 8.309668 9.522932 -0.324626 -0.336620 6.775390 -1.321209 8.630683 0.000010 140 C 10.683052 -1.121155 4.656655 -0.337974 23.820489 0.39308323E+03 0.90032047E+04 6.995132 6.427757 0.352555 2.088999 0.999367 29.906924 84.607396 0.678466 0.394154 -1.079917 0.034246 0.026543 0.077137 0.088473 0.008157 0.050344 0.014471 0.027652 0.165545 -0.043680 -0.040244 0.083924 7.101667 6.747764 -0.145144 0.432016 7.450393 1.365327 7.106845 0.000003 141 C -1.938629 -1.840961 6.578802 -0.342760 24.881918 0.42196353E+03 0.98802759E+04 7.267285 6.691805 0.049315 1.996690 0.996934 30.668252 88.975461 0.657308 0.397963 -1.072660 -0.045769 0.061325 -0.037336 0.085144 -0.042465 0.052441 -0.042661 -0.024934 -0.000567 -0.059369 -0.032647 0.092016 7.434455 7.775367 -1.191540 0.179264 8.131085 0.249814 6.396914 0.000008 142 C 7.233568 2.256419 9.498645 -0.170025 24.988769 0.41096464E+03 0.95574755E+04 7.462843 6.743012 0.084304 2.021656 0.999405 28.802447 83.223520 0.634794 0.414892 -1.061762 0.006537 0.046364 -0.090321 0.101736 -0.000311 -0.013009 0.004907 0.047206 -0.080243 -0.030422 -0.009140 0.039562 7.820402 7.920665 -0.361034 -0.283989 6.252994 -1.285800 9.287546 0.000015 143 C 5.963543 2.696532 8.889373 -0.083738 23.173835 0.36222321E+03 0.81502658E+04 7.045898 6.304073 0.179163 2.074243 0.999205 27.141920 76.772828 0.661627 0.411431 -1.065547 0.069136 0.008375 -0.035418 0.078130 -0.006748 0.019686 -0.032869 0.009147 0.062674 -0.035270 -0.012840 0.048110 7.421568 7.949379 -0.153095 -0.736152 5.795125 -1.302600 8.520200 0.000012 144 C 9.424300 6.607032 4.672192 0.534399 22.261254 0.26596700E+03 0.55696348E+04 7.231716 5.765438 0.344472 2.178631 0.999623 22.137274 61.480636 0.624078 0.468671 -1.025863 0.017887 -0.059349 -0.005043 0.062191 0.034042 -0.014416 -0.014460 0.063887 0.078733 -0.060491 0.011052 0.049439 7.987649 6.516056 -1.592645 2.195343 10.380191 1.219316 7.066702 0.000010 145 C -1.034185 3.818475 3.726656 0.475099 23.085005 0.27358182E+03 0.57410675E+04 7.246709 5.748076 0.366291 2.179313 0.999837 22.353928 61.146401 0.644483 0.452886 -1.039842 -0.030868 -0.012948 0.039257 0.051590 -0.002442 0.022544 0.021300 -0.103707 0.057262 -0.067848 0.012074 0.055774 8.048005 9.770463 0.339258 -1.790704 5.318434 -2.806628 9.055120 0.000009 146 C 1.275756 3.244135 4.374770 -0.335122 26.151484 0.40732776E+03 0.94371237E+04 7.539504 6.587535 0.125173 2.030240 0.996474 29.978462 86.018108 0.661725 0.399515 -1.073508 -0.054279 0.037742 -0.057189 0.087415 -0.028736 0.052626 -0.034839 0.063649 0.058388 -0.057830 -0.031066 0.088896 8.066900 8.793232 -1.574424 1.388782 7.743647 -1.499561 7.663820 0.000003 147 C 8.647608 6.177934 3.463637 -0.596229 30.668003 0.53681318E+03 0.13277541E+05 8.203003 7.411905 -0.064042 1.941605 0.995420 33.315792 97.610959 0.645274 0.383767 -1.088285 0.005261 -0.015066 0.013012 0.020591 0.007328 0.031198 0.002703 -0.006775 0.057098 -0.032876 -0.006075 0.038951 8.545378 8.445401 0.404202 1.475433 8.101398 0.637023 9.089336 0.000009 148 C -1.750395 4.469573 2.568041 -0.327061 28.169532 0.47760629E+03 0.11489173E+05 7.955628 7.180813 0.000098 1.980566 0.997919 30.577866 88.760270 0.628896 0.404863 -1.072309 0.062100 0.016119 -0.055375 0.084750 0.004500 -0.024239 -0.006656 -0.004945 0.024974 -0.024527 -0.003829 0.028357 8.309667 9.522931 -0.324626 -0.336620 6.775389 -1.321209 8.630682 0.000010 149 C -4.085673 8.201391 6.441189 -0.337973 23.820462 0.39308256E+03 0.90031852E+04 6.995125 6.427750 0.352556 2.088999 0.999367 29.906904 84.607318 0.678466 0.394154 -1.079917 -0.034246 -0.026543 -0.077137 0.088473 0.008157 0.050344 0.014471 0.027652 0.165545 -0.043680 -0.040244 0.083924 7.101660 6.747758 -0.145146 0.432015 7.450387 1.365322 7.106836 0.000003 150 C 8.536008 8.921197 4.519042 -0.342760 24.881912 0.42196338E+03 0.98802716E+04 7.267284 6.691804 0.049315 1.996690 0.996934 30.668248 88.975445 0.657308 0.397963 -1.072660 0.045769 -0.061325 0.037336 0.085144 -0.042465 0.052441 -0.042661 -0.024934 -0.000567 -0.059369 -0.032647 0.092016 7.434454 7.775366 -1.191540 0.179263 8.131083 0.249814 6.396913 0.000008 151 C -0.636189 4.823817 1.599199 -0.170025 24.988768 0.41096461E+03 0.95574745E+04 7.462843 6.743012 0.084304 2.021656 0.999405 28.802445 83.223513 0.634794 0.414892 -1.061762 -0.006537 -0.046364 0.090321 0.101736 -0.000311 -0.013009 0.004907 0.047206 -0.080243 -0.030422 -0.009140 0.039562 7.820402 7.920665 -0.361034 -0.283989 6.252994 -1.285800 9.287547 0.000015 152 C 0.633836 4.383704 2.208471 -0.083738 23.173834 0.36222320E+03 0.81502655E+04 7.045898 6.304072 0.179163 2.074243 0.999205 27.141919 76.772825 0.661627 0.411431 -1.065547 -0.069136 -0.008375 0.035418 0.078130 -0.006748 0.019686 -0.032869 0.009147 0.062674 -0.035270 -0.012840 0.048110 7.421568 7.949379 -0.153095 -0.736152 5.795124 -1.302600 8.520200 0.000012 153 O -0.407608 2.052050 10.329651 -0.610371 41.815226 0.69247469E+03 0.17717426E+05 9.535243 8.149770 0.061735 2.059378 0.993461 28.911451 78.161295 0.665566 0.359682 -1.139523 -0.035675 0.032642 0.004758 0.048589 -0.020562 0.018129 0.034184 -0.056805 0.071049 -0.057583 0.003091 0.054491 10.543700 9.501123 -2.277199 -2.910778 11.596776 2.384321 10.533201 0.000013 154 O -0.081039 4.196687 10.782665 -0.539438 27.559266 0.43662419E+03 0.99584660E+04 7.078361 6.359839 0.680303 2.260500 0.999177 27.128706 69.330444 0.773047 0.347389 -1.149044 0.002467 -0.009594 0.002911 0.010325 0.046285 0.047953 -0.050908 -0.003635 0.020327 -0.096838 0.042251 0.054586 7.388756 7.301653 2.240517 -1.618180 8.384241 -0.955693 6.480374 0.000009 155 O 1.500973 1.374413 7.530997 -0.567575 34.877798 0.55186685E+03 0.13311101E+05 8.331523 7.202623 0.635257 2.257058 0.997641 27.433836 71.485222 0.720357 0.352516 -1.147843 -0.000611 -0.016150 0.015435 0.022348 0.000309 0.008935 -0.016167 -0.044743 -0.178341 -0.062869 0.008458 0.054411 8.997460 5.881054 0.022282 -0.369436 14.006584 -0.077720 7.104741 0.000001 156 O 8.079887 8.076348 0.514940 -0.584866 40.051866 0.61795948E+03 0.15356489E+05 9.239730 7.708011 0.338929 2.153177 0.995347 28.199802 74.962345 0.683625 0.360542 -1.139639 0.012361 0.020543 -0.012413 0.026998 0.011842 -0.075907 0.024517 -0.058520 -0.092871 -0.103396 0.043952 0.059445 10.185258 12.596764 4.780939 0.477066 10.539926 -0.657228 7.419084 0.000016 157 O -0.111726 4.280364 7.677488 -0.577727 38.276472 0.58125875E+03 0.14227811E+05 9.051918 7.472912 0.304809 2.153639 0.995092 27.743107 73.239565 0.694538 0.360281 -1.139624 0.026106 0.010297 -0.008946 0.029455 0.050848 -0.030706 0.017296 -0.003529 -0.023180 -0.066890 0.010648 0.056242 10.240168 11.709577 2.898503 -1.244616 10.289690 -3.894015 8.721236 -0.000005 158 O 2.923034 2.963865 10.464157 -0.563488 35.124739 0.52378369E+03 0.12501602E+05 8.470437 7.041630 0.455015 2.193908 0.997239 27.605801 72.153138 0.722881 0.354998 -1.142921 -0.021913 -0.012422 0.020233 0.032309 -0.052940 -0.006444 -0.022154 -0.051116 0.150934 -0.086151 0.025184 0.060967 9.564909 9.279226 -1.631355 3.738827 7.615330 -3.755920 11.800173 0.000015 159 O 2.044406 4.726611 7.721880 -0.553159 31.190628 0.46458983E+03 0.10745387E+05 7.760988 6.573333 0.811910 2.315242 0.998062 26.999657 69.133648 0.759313 0.348765 -1.149688 -0.021354 0.000885 -0.000059 0.021372 -0.046396 0.028205 0.028567 0.030819 0.033426 -0.073191 0.027822 0.045369 8.601962 10.841754 -1.690212 2.212917 7.639086 -2.598039 7.325047 0.000004 160 O 1.197072 -0.253724 9.029206 -0.592997 42.838591 0.63888519E+03 0.16036748E+05 9.724424 7.867314 0.191625 2.103932 0.994671 28.491971 76.548501 0.671663 0.363297 -1.135521 0.012767 0.005984 -0.029471 0.032670 -0.006997 -0.003337 -0.043145 0.122621 0.025955 -0.085844 0.028438 0.057406 11.226771 7.216374 -0.366888 -2.225982 7.275476 -0.381480 19.188464 0.000015 161 O 7.004987 5.028186 0.768193 -0.610371 41.815226 0.69247470E+03 0.17717426E+05 9.535243 8.149771 0.061735 2.059379 0.993461 28.911451 78.161297 0.665566 0.359682 -1.139523 0.035675 -0.032642 -0.004758 0.048589 -0.020562 0.018129 0.034184 -0.056805 0.071049 -0.057583 0.003091 0.054491 10.543700 9.501123 -2.277199 -2.910778 11.596776 2.384321 10.533202 0.000013 162 O 6.678418 2.883549 0.315179 -0.539438 27.559266 0.43662419E+03 0.99584662E+04 7.078361 6.359839 0.680303 2.260500 0.999177 27.128706 69.330444 0.773047 0.347389 -1.149044 -0.002467 0.009594 -0.002911 0.010325 0.046285 0.047953 -0.050908 -0.003636 0.020327 -0.096838 0.042251 0.054586 7.388756 7.301653 2.240517 -1.618180 8.384241 -0.955693 6.480374 0.000009 163 O 5.096406 5.705823 3.566847 -0.567576 34.877800 0.55186688E+03 0.13311102E+05 8.331523 7.202623 0.635257 2.257058 0.997641 27.433837 71.485224 0.720357 0.352516 -1.147843 0.000611 0.016150 -0.015435 0.022348 0.000309 0.008935 -0.016167 -0.044743 -0.178341 -0.062869 0.008458 0.054411 8.997460 5.881054 0.022282 -0.369436 14.006584 -0.077720 7.104741 0.000001 164 O -1.482508 -0.996112 10.582904 -0.584866 40.051868 0.61795952E+03 0.15356490E+05 9.239730 7.708011 0.338929 2.153177 0.995347 28.199803 74.962348 0.683625 0.360542 -1.139639 -0.012361 -0.020543 0.012413 0.026998 0.011842 -0.075907 0.024517 -0.058520 -0.092871 -0.103396 0.043952 0.059445 10.185258 12.596764 4.780940 0.477067 10.539926 -0.657228 7.419084 0.000016 165 O 6.709105 2.799872 3.420356 -0.577727 38.276473 0.58125876E+03 0.14227811E+05 9.051918 7.472912 0.304809 2.153639 0.995092 27.743107 73.239566 0.694538 0.360281 -1.139624 -0.026106 -0.010297 0.008945 0.029455 0.050848 -0.030706 0.017296 -0.003529 -0.023180 -0.066890 0.010648 0.056242 10.240168 11.709577 2.898503 -1.244616 10.289690 -3.894015 8.721237 -0.000005 166 O 3.674345 4.116371 0.633687 -0.563488 35.124741 0.52378371E+03 0.12501602E+05 8.470438 7.041631 0.455015 2.193908 0.997239 27.605801 72.153139 0.722881 0.354998 -1.142921 0.021913 0.012422 -0.020233 0.032309 -0.052940 -0.006444 -0.022154 -0.051116 0.150934 -0.086151 0.025184 0.060967 9.564910 9.279226 -1.631355 3.738828 7.615330 -3.755920 11.800173 0.000015 167 O 4.552973 2.353625 3.375964 -0.553158 31.190624 0.46458976E+03 0.10745385E+05 7.760987 6.573332 0.811910 2.315242 0.998062 26.999656 69.133643 0.759313 0.348765 -1.149688 0.021354 -0.000885 0.000059 0.021372 -0.046396 0.028205 0.028567 0.030819 0.033426 -0.073191 0.027822 0.045369 8.601961 10.841752 -1.690212 2.212916 7.639085 -2.598038 7.325046 0.000004 168 O 5.400307 7.333960 2.068638 -0.592997 42.838597 0.63888531E+03 0.16036752E+05 9.724425 7.867315 0.191625 2.103932 0.994671 28.491973 76.548510 0.671663 0.363297 -1.135521 -0.012767 -0.005984 0.029471 0.032670 -0.006997 -0.003337 -0.043145 0.122621 0.025955 -0.085844 0.028438 0.057406 11.226773 7.216375 -0.366888 -2.225982 7.275477 -0.381480 19.188466 0.000015 169 O -2.783385 4.056119 7.550973 -0.758204 30.008504 0.54311968E+03 0.13073896E+05 7.402364 6.951998 0.305156 2.151535 0.993801 28.438793 74.512580 0.762503 0.333699 -1.161379 -0.014652 -0.077518 -0.047784 0.092234 -0.058301 -0.027028 0.085884 0.056299 -0.103238 -0.111744 -0.005943 0.117687 7.536408 9.224862 0.747491 0.179130 6.819038 0.234660 6.565325 0.000009 170 O -3.604951 1.270205 5.859662 -0.579082 39.283379 0.60959548E+03 0.15083959E+05 9.093323 7.646957 0.253992 2.134424 0.993635 27.886357 73.760273 0.688122 0.359722 -1.141283 0.020027 -0.041257 0.025731 0.052586 -0.013311 -0.010533 -0.043640 0.057234 -0.143757 -0.076968 0.021437 0.055531 10.013150 9.704073 -3.695931 1.962338 13.473391 -2.604600 6.861988 -0.000002 171 O 8.170870 3.760790 6.364614 -0.549586 35.243859 0.51675845E+03 0.12265701E+05 8.407441 6.993941 0.592305 2.250042 0.996431 27.093305 70.118513 0.726965 0.354967 -1.145430 -0.042036 -0.017028 0.024154 0.051385 0.031920 -0.056986 0.003104 -0.052654 0.101901 -0.083137 0.016063 0.067074 9.318369 10.113302 2.196718 -4.337341 7.233434 -3.191424 10.608371 0.000000 172 O 9.380764 3.024117 3.546871 -0.758204 30.008475 0.54311892E+03 0.13073872E+05 7.402356 6.951991 0.305158 2.151536 0.993801 28.438781 74.512526 0.762504 0.333699 -1.161379 0.014652 0.077518 0.047784 0.092233 -0.058301 -0.027028 0.085885 0.056299 -0.103238 -0.111745 -0.005943 0.117688 7.536400 9.224852 0.747488 0.179128 6.819032 0.234663 6.565317 0.000009 173 O -3.779370 5.810031 5.238182 -0.579082 39.283377 0.60959540E+03 0.15083957E+05 9.093323 7.646957 0.253992 2.134424 0.993635 27.886355 73.760266 0.688122 0.359722 -1.141283 -0.020027 0.041257 -0.025731 0.052586 -0.013311 -0.010533 -0.043640 0.057234 -0.143757 -0.076968 0.021437 0.055531 10.013150 9.704073 -3.695933 1.962339 13.473390 -2.604599 6.861988 -0.000002 174 O -1.573491 3.319446 4.733230 -0.549586 35.243858 0.51675839E+03 0.12265699E+05 8.407441 6.993940 0.592305 2.250042 0.996431 27.093304 70.118511 0.726965 0.354967 -1.145430 0.042036 0.017028 -0.024154 0.051385 0.031920 -0.056986 0.003104 -0.052654 0.101901 -0.083137 0.016063 0.067074 9.318369 10.113303 2.196718 -4.337342 7.233433 -3.191424 10.608370 0.000000 175 N 6.320561 3.288058 7.613121 -0.021678 26.872797 0.33976406E+03 0.73147806E+04 7.310528 5.798347 0.518720 2.263960 0.999400 22.778909 57.489896 0.766690 0.371075 -1.124613 -0.118675 0.011426 -0.005105 0.119333 -0.022792 0.013779 -0.093917 0.100813 0.166326 -0.127894 0.018030 0.109864 8.231101 10.366445 -1.312943 0.749113 5.348779 -2.878989 8.978078 -0.000004 176 N -2.672590 -0.762167 5.927358 -0.011686 26.481669 0.36118960E+03 0.79196478E+04 7.308708 6.060634 0.394380 2.219074 0.999250 23.177495 59.616818 0.732493 0.381357 -1.113598 0.002022 -0.123905 -0.055923 0.135955 -0.058521 0.114786 0.000757 -0.084874 0.119311 -0.151291 0.026437 0.124854 7.931954 5.859614 -1.941390 1.666712 10.978934 1.551308 6.957314 -0.000003 177 N 0.276818 3.792178 3.484723 -0.021678 26.872799 0.33976409E+03 0.73147811E+04 7.310528 5.798347 0.518720 2.263960 0.999400 22.778910 57.489897 0.766691 0.371075 -1.124613 0.118675 -0.011426 0.005105 0.119333 -0.022792 0.013779 -0.093917 0.100814 0.166326 -0.127894 0.018030 0.109864 8.231101 10.366445 -1.312943 0.749113 5.348779 -2.878989 8.978078 -0.000004 178 N 9.269969 7.842403 5.170486 -0.011686 26.481673 0.36118968E+03 0.79196496E+04 7.308708 6.060635 0.394380 2.219074 0.999250 23.177497 59.616820 0.732493 0.381357 -1.113598 -0.002022 0.123905 0.055923 0.135955 -0.058521 0.114786 0.000757 -0.084874 0.119311 -0.151291 0.026437 0.124854 7.931954 5.859614 -1.941390 1.666712 10.978933 1.551308 6.957314 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.001422 The total net atomic charge of the unit cell is -0.000005 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 35224 The rms potential error without charges in kcal/mol is= 9.48061 The rms potential error with partial charges in kcal/mol is= 0.53257 The RRMSE value at monopole order= 0.05617 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.53322 The RRMSE value at monopole order with cloud penetration is= 0.05624 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.50428 The RRMSE value at dipole order= 0.05319 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.49641 The RRMSE value at dipole order with cloud penetration= 0.05236 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.