148 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.931700 0.000000 0.000000 }, { -3.933538 11.503991 0.000000 }, { 0.000000 0.000000 16.914800 }] La 4.564031 10.944092 10.425437 1.905461 La 4.899981 0.559899 1.968037 1.905460 La 0.434131 0.559899 6.489363 1.905460 La 0.098181 10.944092 14.946763 1.905460 H 2.796796 7.456887 13.670541 0.136162 H 1.779211 5.443689 13.119119 0.129597 H 3.726585 5.401124 9.621138 0.116512 H 4.757568 7.414322 10.181018 0.126541 H 1.948480 4.198957 9.081556 0.110427 H 3.083273 3.272885 9.641436 0.116905 H 4.162254 9.353895 14.096794 0.125170 H 5.307056 8.296678 13.888742 0.125475 H -0.002005 9.858920 8.310241 0.145898 H -0.934676 9.130718 7.281821 0.115983 H -0.201161 5.786507 9.793669 0.135627 H -2.519683 7.604138 7.222620 0.123929 H 6.667216 4.047104 5.213141 0.136162 H -1.246899 6.060302 4.661719 0.129597 H 5.737427 6.102867 1.163738 0.116512 H 4.706444 4.089669 1.723618 0.126541 H -1.416168 7.305034 0.624156 0.110427 H -2.550961 8.231106 1.184036 0.116905 H 5.301758 2.150096 5.639394 0.125170 H 4.156956 3.207313 5.431342 0.125475 H 0.534317 1.645071 16.767641 0.145898 H 1.466988 2.373273 15.739221 0.115983 H 0.733473 5.717484 1.336269 0.135627 H 3.051995 3.899853 15.680020 0.123929 H 2.201366 4.047104 3.244259 0.136162 H 3.218951 6.060302 3.795681 0.129597 H 1.271577 6.102867 7.293662 0.116512 H 0.240594 4.089669 6.733782 0.126541 H 3.049682 7.305034 7.833244 0.110427 H 1.914889 8.231106 7.273364 0.116905 H 0.835908 2.150096 2.818006 0.125170 H -0.308894 3.207313 3.026058 0.125475 H 5.000167 1.645071 8.604559 0.145900 H 5.932838 2.373273 9.632979 0.115983 H 5.199323 5.717484 7.121131 0.135626 H 7.517845 3.899853 9.692180 0.123929 H -1.669054 7.456887 11.701659 0.136162 H 6.245061 5.443689 12.253081 0.129597 H -0.739265 5.401124 15.751062 0.116512 H 0.291718 7.414322 15.191182 0.126541 H 6.414330 4.198957 16.290644 0.110426 H 7.549123 3.272885 15.730764 0.116904 H -0.303596 9.353895 11.275406 0.125170 H 0.841206 8.296678 11.483458 0.125476 H 4.463845 9.858920 0.147159 0.145899 H 3.531174 9.130718 1.175579 0.115982 H 4.264689 5.786507 15.578531 0.135626 H 1.946167 7.604138 1.234780 0.123928 C 3.845576 7.633933 11.955888 0.236817 C 2.974450 7.049646 12.854402 -0.187923 C 2.368077 5.845178 12.521181 -0.191371 C 2.633038 5.240068 11.308559 0.248494 C 3.531887 5.816418 10.430004 -0.229391 C 4.146904 7.024337 10.763733 -0.176272 C 2.150584 3.519071 9.743263 -0.167319 C 1.285053 2.301949 9.484974 0.684699 C 4.908164 9.105409 13.530318 -0.173409 C -3.003631 10.213243 13.506130 0.673962 C -1.953105 9.820957 8.913423 0.643825 C -0.740926 9.235404 8.227359 -0.172358 C -1.193037 6.905846 8.580878 0.245942 C -0.894326 5.765800 9.308214 -0.198761 C -2.283375 6.881687 7.723298 -0.201501 C 5.618436 3.870058 3.498488 0.236816 C 6.489562 4.454345 4.397002 -0.187923 C -1.835765 5.658813 4.063781 -0.191371 C -2.100726 6.263923 2.851159 0.248494 C 5.932125 5.687573 1.972604 -0.229391 C 5.317108 4.479654 2.306333 -0.176272 C -1.618272 7.984920 1.285863 -0.167318 C -0.752741 9.202042 1.027574 0.684699 C 4.555848 2.398582 5.072918 -0.173409 C 3.535943 1.290748 5.048730 0.673962 C 2.485417 1.683034 0.456023 0.643826 C 1.273238 2.268587 16.684759 -0.172358 C 1.725349 4.598145 0.123478 0.245941 C 1.426638 5.738191 0.850814 -0.198761 C 2.815687 4.622304 16.180698 -0.201501 C 1.152586 3.870058 4.958912 0.236817 C 2.023712 4.454345 4.060398 -0.187923 C 2.630085 5.658813 4.393619 -0.191371 C 2.365124 6.263923 5.606241 0.248494 C 1.466275 5.687573 6.484796 -0.229391 C 0.851258 4.479654 6.151067 -0.176272 C 2.847578 7.984920 7.171537 -0.167319 C 3.713109 9.202042 7.429826 0.684699 C 0.089998 2.398582 3.384482 -0.173409 C 8.001793 1.290748 3.408670 0.673962 C 6.951267 1.683034 8.001377 0.643825 C 5.739088 2.268587 8.687441 -0.172360 C 6.191199 4.598145 8.333922 0.245940 C 5.892488 5.738191 7.606586 -0.198752 C 7.281537 4.622304 9.191502 -0.201492 C -0.620274 7.633933 13.416312 0.236817 C -1.491400 7.049646 12.517798 -0.187923 C 6.833927 5.845178 12.851019 -0.191371 C 7.098888 5.240068 14.063641 0.248494 C -0.933963 5.816418 14.942196 -0.229391 C -0.318946 7.024337 14.608467 -0.176272 C 6.616434 3.519071 15.628937 -0.167318 C 5.750903 2.301949 15.887226 0.684699 C 0.442314 9.105409 11.841882 -0.173410 C 1.462219 10.213243 11.866070 0.673963 C 2.512745 9.820957 16.458777 0.643825 C 3.724924 9.235404 0.230041 -0.172357 C 3.272813 6.905846 16.791322 0.245940 C 3.571524 5.765800 16.063986 -0.198752 C 2.182475 6.881687 0.734102 -0.201492 O 4.449816 8.873373 12.191004 -0.263547 O -2.501599 10.811221 8.360478 -0.689951 O -2.340565 9.371151 10.003920 -0.567404 O -0.345195 7.976177 8.760006 -0.198193 O -2.942386 10.950994 12.489381 -0.637456 O 1.952518 4.056537 11.036907 -0.195125 O 0.889652 1.598480 10.436093 -0.624973 O 1.082630 2.102469 8.271168 -0.634987 O -2.293363 10.345884 14.520848 -0.637493 O 5.014196 2.630618 3.733604 -0.263546 O 3.033911 0.692770 16.817878 -0.689951 O 2.872877 2.132840 1.546520 -0.567404 O 0.877507 3.527814 0.302606 -0.198193 O 3.474698 0.552997 4.031981 -0.637455 O -1.420206 7.447454 2.579507 -0.195125 O -0.357340 9.905511 1.978693 -0.624972 O -0.550318 9.401522 16.728568 -0.634987 O 2.825675 1.158107 6.063448 -0.637492 O 0.548346 2.630618 4.723796 -0.263547 O 7.499761 0.692770 8.554322 -0.689951 O 7.338727 2.132840 6.910880 -0.567404 O 5.343357 3.527814 8.154794 -0.198193 O 7.940548 0.552997 4.425419 -0.637456 O 3.045644 7.447454 5.877893 -0.195125 O 4.108510 9.905511 6.478707 -0.624973 O 3.915532 9.401522 8.643632 -0.634987 O 7.291525 1.158107 2.393952 -0.637493 O -0.016034 8.873373 13.181196 -0.263547 O 1.964251 10.811221 0.096922 -0.689951 O 2.125285 9.371151 15.368280 -0.567404 O 4.120655 7.976177 16.612194 -0.198194 O 1.523464 10.950994 12.882819 -0.637455 O 6.418368 4.056537 14.335293 -0.195126 O 5.355502 1.598480 14.936107 -0.624973 O 5.548480 2.102469 0.186232 -0.634987 O 2.172487 10.345884 10.851352 -0.637492 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 La 4.564031 10.944092 10.425437 1.905461 220.258582 0.62282788E+04 0.25828382E+06 25.964479 23.080371 1.423961 2.033389 0.999227 104.912001 290.853439 0.460498 0.320737 -1.252922 -0.018393 0.021065 -0.017360 0.032916 -0.000012 0.016900 0.147522 -0.038255 -0.105047 -0.152176 -0.001149 0.153325 28.542097 26.587251 0.968960 -0.102257 28.954991 -7.738309 30.084048 0.000144 2 La 4.899981 0.559899 1.968037 1.905460 220.258654 0.62282826E+04 0.25828402E+06 25.964484 23.080378 1.423963 2.033389 0.999227 104.912036 290.853570 0.460498 0.320737 -1.252922 0.018395 -0.021064 -0.017361 0.032916 -0.000012 -0.016900 -0.147522 -0.038256 -0.105044 -0.152176 -0.001150 0.153325 28.542101 26.587256 0.968955 0.102264 28.954988 7.738311 30.084058 0.000135 3 La 0.434131 0.559899 6.489363 1.905460 220.258542 0.62282781E+04 0.25828379E+06 25.964474 23.080369 1.423962 2.033390 0.999227 104.912012 290.853464 0.460498 0.320737 -1.252922 0.018393 -0.021065 0.017361 0.032916 -0.000011 0.016900 0.147521 -0.038254 -0.105048 -0.152176 -0.001148 0.153324 28.542091 26.587246 0.968959 -0.102260 28.954982 -7.738305 30.084044 0.000139 4 La 0.098181 10.944092 14.946763 1.905460 220.258746 0.62282856E+04 0.25828418E+06 25.964492 23.080384 1.423962 2.033389 0.999227 104.912044 290.853614 0.460498 0.320737 -1.252922 -0.018394 0.021062 0.017363 0.032915 -0.000012 -0.016899 -0.147522 -0.038255 -0.105050 -0.152177 -0.001148 0.153325 28.542110 26.587269 0.968960 0.102267 28.955001 7.738312 30.084060 0.000138 5 H 2.796796 7.456887 13.670541 0.136162 0.829727 0.58602461E+01 0.54437463E+02 1.581989 1.511489 -1.262822 2.298169 0.994170 3.646712 10.689348 0.451023 1.461925 -0.670446 -0.010618 0.014977 0.029922 0.035105 0.006316 -0.006044 0.002630 -0.005331 0.002329 -0.010881 0.003992 0.006889 1.618163 1.417295 -0.013683 -0.142228 1.454907 0.306882 1.982289 -0.000000 6 H 1.779211 5.443689 13.119119 0.129597 1.045308 0.78014248E+01 0.76846967E+02 1.761429 1.680547 -1.218151 2.313810 0.994635 3.625389 10.492234 0.458031 1.357559 -0.691830 -0.022282 -0.016401 0.021684 0.035152 0.011514 -0.006805 0.001399 -0.007906 0.000166 -0.014945 0.002090 0.012855 1.782529 1.839271 0.200091 -0.414795 1.539050 -0.183729 1.969266 0.000001 7 H 3.726585 5.401124 9.621138 0.116512 0.993934 0.72458706E+01 0.70489514E+02 1.725233 1.632477 -1.455770 2.182729 0.992507 3.895110 11.424125 0.456497 1.379223 -0.684981 0.009683 -0.011753 -0.029035 0.032786 0.008904 -0.006042 0.003955 -0.009516 0.028671 -0.016846 0.005305 0.011541 1.770269 1.555981 -0.009973 -0.196594 1.684615 0.421093 2.070210 -0.000000 8 H 4.757568 7.414322 10.181018 0.126541 0.895907 0.64501312E+01 0.61463880E+02 1.668163 1.587728 -1.390366 2.227949 0.992967 3.853843 11.497992 0.438571 1.465599 -0.669014 0.024157 0.011099 -0.022550 0.034860 0.006849 -0.004518 0.003251 0.000025 0.006098 -0.010318 0.004090 0.006228 1.699643 1.778423 0.221157 -0.349916 1.516171 -0.182492 1.804335 -0.000000 9 H 1.948480 4.198957 9.081556 0.110427 0.964317 0.75031899E+01 0.73772847E+02 1.718657 1.680478 -1.282724 2.266734 0.992977 3.899774 11.570577 0.441372 1.411402 -0.679746 -0.009453 0.022381 -0.020788 0.031975 -0.007604 0.001954 -0.000457 -0.007278 0.005903 -0.009588 0.001785 0.007803 1.729896 1.562431 -0.105866 0.223305 1.807507 -0.276862 1.819748 -0.000001 10 H 3.083273 3.272885 9.641436 0.116905 1.022651 0.77940555E+01 0.76525192E+02 1.725577 1.665788 -0.972857 2.415009 0.997199 3.608953 10.325521 0.467259 1.335081 -0.696821 0.031064 -0.007406 0.004238 0.032215 -0.008449 0.009201 0.003360 0.004845 0.011068 -0.014612 0.002483 0.012129 1.749269 2.282775 -0.211173 -0.105238 1.572706 0.101495 1.392327 0.000001 11 H 4.162254 9.353895 14.096794 0.125170 0.966072 0.72154927E+01 0.70069418E+02 1.708168 1.639243 -1.163442 2.328458 0.994304 3.725815 10.892033 0.451639 1.396535 -0.683344 -0.028237 0.008160 0.017846 0.034386 -0.003127 0.005684 0.010006 0.005905 0.010183 -0.013697 0.002506 0.011191 1.739805 1.997595 -0.153127 -0.447110 1.451012 0.167989 1.770808 0.000000 12 H 5.307056 8.296678 13.888742 0.125475 0.987723 0.79320071E+01 0.79128100E+02 1.748054 1.731128 -1.391492 2.221818 0.992081 3.924958 11.753234 0.433363 1.416793 -0.678687 0.014201 -0.026387 0.015364 0.033675 -0.004403 0.011017 -0.002885 -0.010322 0.008304 -0.014105 0.001371 0.012734 1.747459 1.747226 -0.283177 0.117395 1.920687 -0.193800 1.574465 -0.000001 13 H -0.002005 9.858920 8.310241 0.145898 0.914247 0.64925313E+01 0.60365876E+02 1.560101 1.490751 -0.701169 2.570203 0.999892 3.135354 8.481794 0.513217 1.283593 -0.709933 0.028997 0.023540 0.004033 0.037566 0.004252 0.002898 -0.003075 -0.004693 -0.026211 -0.010459 0.001150 0.009309 1.587495 1.787573 0.391052 0.037824 1.691175 0.041770 1.283738 -0.000000 14 H -0.934676 9.130718 7.281821 0.115983 1.134931 0.91561497E+01 0.92603822E+02 1.781846 1.755112 -0.961186 2.416688 0.998181 3.528208 9.895932 0.480023 1.261619 -0.714296 -0.003249 -0.008614 -0.032860 0.034125 -0.002687 0.001814 0.004847 -0.007999 0.022686 -0.009252 -0.000730 0.009982 1.771566 1.542599 0.039330 0.085383 1.626810 0.076311 2.145289 0.000002 15 H -0.201161 5.786507 9.793669 0.135627 0.740282 0.49892383E+01 0.44081188E+02 1.416991 1.359578 -0.901936 2.478727 0.999694 3.216565 8.903054 0.498978 1.389331 -0.685782 0.025255 -0.000329 0.017022 0.030458 0.005144 0.006746 -0.002745 -0.000982 -0.018427 -0.011457 0.002631 0.008827 1.437790 1.663207 -0.008559 0.310801 1.224390 0.024369 1.425773 -0.000001 16 H -2.519683 7.604138 7.222620 0.123929 0.938104 0.69163203E+01 0.65866459E+02 1.620201 1.569192 -0.851939 2.484246 0.999147 3.412176 9.594514 0.481735 1.335083 -0.697270 -0.016888 0.022623 -0.022824 0.036303 0.002130 0.010810 -0.006459 -0.004394 -0.007882 -0.014739 0.004181 0.010558 1.622068 1.460372 -0.111053 0.127600 1.908614 -0.245012 1.497218 0.000001 17 H 6.667216 4.047104 5.213141 0.136162 0.829727 0.58602428E+01 0.54437425E+02 1.581989 1.511488 -1.262822 2.298169 0.994170 3.646711 10.689344 0.451023 1.461925 -0.670446 0.010618 -0.014977 0.029922 0.035105 0.006316 0.006044 -0.002631 -0.005331 0.002329 -0.010881 0.003992 0.006889 1.618163 1.417294 -0.013683 0.142228 1.454906 -0.306882 1.982288 -0.000000 18 H -1.246899 6.060302 4.661719 0.129597 1.045307 0.78014161E+01 0.76846852E+02 1.761427 1.680545 -1.218151 2.313810 0.994635 3.625386 10.492220 0.458031 1.357558 -0.691830 0.022283 0.016401 0.021684 0.035152 0.011514 0.006806 -0.001399 -0.007906 0.000166 -0.014945 0.002090 0.012855 1.782527 1.839269 0.200090 0.414795 1.539049 0.183729 1.969264 0.000001 19 H 5.737427 6.102867 1.163738 0.116512 0.993934 0.72458647E+01 0.70489443E+02 1.725233 1.632476 -1.455770 2.182729 0.992507 3.895108 11.424118 0.456497 1.379223 -0.684981 -0.009683 0.011753 -0.029035 0.032786 0.008904 0.006042 -0.003955 -0.009516 0.028671 -0.016846 0.005305 0.011541 1.770268 1.555981 -0.009973 0.196594 1.684615 -0.421093 2.070209 0.000000 20 H 4.706444 4.089669 1.723618 0.126541 0.895907 0.64501298E+01 0.61463860E+02 1.668162 1.587728 -1.390366 2.227950 0.992967 3.853842 11.497987 0.438571 1.465599 -0.669014 -0.024157 -0.011099 -0.022550 0.034860 0.006849 0.004518 -0.003251 0.000025 0.006098 -0.010318 0.004090 0.006228 1.699643 1.778422 0.221157 0.349916 1.516171 0.182491 1.804334 -0.000000 21 H -1.416168 7.305034 0.624156 0.110427 0.964317 0.75031855E+01 0.73772795E+02 1.718657 1.680477 -1.282725 2.266733 0.992977 3.899773 11.570575 0.441372 1.411403 -0.679746 0.009453 -0.022381 -0.020788 0.031975 -0.007604 -0.001954 0.000457 -0.007278 0.005903 -0.009588 0.001785 0.007803 1.729895 1.562431 -0.105866 -0.223305 1.807507 0.276862 1.819748 -0.000001 22 H -2.550961 8.231106 1.184036 0.116905 1.022651 0.77940543E+01 0.76525169E+02 1.725577 1.665788 -0.972856 2.415009 0.997199 3.608951 10.325511 0.467259 1.335080 -0.696821 -0.031064 0.007406 0.004238 0.032215 -0.008449 -0.009201 -0.003360 0.004845 0.011068 -0.014612 0.002483 0.012129 1.749269 2.282774 -0.211173 0.105238 1.572705 -0.101495 1.392326 0.000001 23 H 5.301758 2.150096 5.639394 0.125170 0.966071 0.72154857E+01 0.70069334E+02 1.708168 1.639242 -1.163442 2.328458 0.994304 3.725813 10.892026 0.451639 1.396536 -0.683344 0.028237 -0.008160 0.017846 0.034386 -0.003127 -0.005684 -0.010006 0.005905 0.010183 -0.013697 0.002506 0.011191 1.739804 1.997594 -0.153126 0.447110 1.451012 -0.167989 1.770807 0.000000 24 H 4.156956 3.207313 5.431342 0.125475 0.987723 0.79320105E+01 0.79128146E+02 1.748054 1.731129 -1.391492 2.221818 0.992081 3.924959 11.753240 0.433363 1.416794 -0.678687 -0.014201 0.026387 0.015364 0.033675 -0.004403 -0.011018 0.002885 -0.010322 0.008305 -0.014105 0.001371 0.012734 1.747460 1.747226 -0.283178 -0.117395 1.920687 0.193801 1.574465 -0.000001 25 H 0.534317 1.645071 16.767641 0.145898 0.914247 0.64925299E+01 0.60365856E+02 1.560100 1.490750 -0.701169 2.570203 0.999892 3.135354 8.481791 0.513218 1.283592 -0.709933 -0.028997 -0.023540 0.004033 0.037566 0.004252 -0.002898 0.003075 -0.004693 -0.026211 -0.010459 0.001150 0.009309 1.587494 1.787571 0.391052 -0.037824 1.691174 -0.041770 1.283737 -0.000000 26 H 1.466988 2.373273 15.739221 0.115983 1.134933 0.91561693E+01 0.92604083E+02 1.781848 1.755115 -0.961188 2.416687 0.998181 3.528212 9.895951 0.480022 1.261620 -0.714296 0.003249 0.008614 -0.032860 0.034125 -0.002687 -0.001814 -0.004847 -0.007999 0.022686 -0.009252 -0.000730 0.009982 1.771569 1.542602 0.039330 -0.085383 1.626813 -0.076312 2.145293 0.000002 27 H 0.733473 5.717484 1.336269 0.135627 0.740283 0.49892422E+01 0.44081235E+02 1.416992 1.359579 -0.901938 2.478727 0.999694 3.216567 8.903063 0.498978 1.389331 -0.685782 -0.025255 0.000329 0.017021 0.030458 0.005144 -0.006746 0.002745 -0.000982 -0.018427 -0.011457 0.002631 0.008827 1.437791 1.663208 -0.008559 -0.310801 1.224391 -0.024369 1.425774 -0.000001 28 H 3.051995 3.899853 15.680020 0.123929 0.938103 0.69163109E+01 0.65866346E+02 1.620200 1.569191 -0.851939 2.484247 0.999147 3.412174 9.594506 0.481736 1.335083 -0.697270 0.016888 -0.022623 -0.022824 0.036303 0.002130 -0.010810 0.006459 -0.004394 -0.007882 -0.014739 0.004181 0.010558 1.622066 1.460371 -0.111053 -0.127600 1.908612 0.245012 1.497217 0.000001 29 H 2.201366 4.047104 3.244259 0.136162 0.829727 0.58602446E+01 0.54437442E+02 1.581989 1.511488 -1.262821 2.298169 0.994170 3.646711 10.689342 0.451023 1.461925 -0.670446 0.010618 -0.014977 -0.029922 0.035105 0.006316 -0.006044 0.002630 -0.005331 0.002329 -0.010881 0.003992 0.006889 1.618163 1.417294 -0.013683 -0.142228 1.454906 0.306882 1.982288 -0.000000 30 H 3.218951 6.060302 3.795681 0.129597 1.045305 0.78014013E+01 0.76846676E+02 1.761426 1.680545 -1.218148 2.313812 0.994635 3.625383 10.492212 0.458031 1.357559 -0.691830 0.022282 0.016401 -0.021684 0.035152 0.011514 -0.006806 0.001399 -0.007906 0.000166 -0.014945 0.002090 0.012855 1.782526 1.839268 0.200090 -0.414794 1.539048 -0.183728 1.969263 0.000001 31 H 1.271577 6.102867 7.293662 0.116512 0.993934 0.72458651E+01 0.70489451E+02 1.725233 1.632476 -1.455770 2.182729 0.992507 3.895109 11.424123 0.456496 1.379224 -0.684981 -0.009683 0.011753 0.029035 0.032786 0.008904 -0.006042 0.003955 -0.009516 0.028671 -0.016846 0.005305 0.011541 1.770269 1.555981 -0.009973 -0.196594 1.684615 0.421093 2.070210 -0.000000 32 H 0.240594 4.089669 6.733782 0.126541 0.895908 0.64501355E+01 0.61463930E+02 1.668163 1.587729 -1.390367 2.227949 0.992967 3.853844 11.497995 0.438571 1.465599 -0.669014 -0.024156 -0.011099 0.022550 0.034860 0.006849 -0.004518 0.003251 0.000025 0.006098 -0.010318 0.004090 0.006228 1.699643 1.778423 0.221157 -0.349916 1.516172 -0.182492 1.804335 -0.000000 33 H 3.049682 7.305034 7.833244 0.110427 0.964318 0.75031934E+01 0.73772888E+02 1.718657 1.680478 -1.282725 2.266733 0.992977 3.899775 11.570580 0.441372 1.411402 -0.679746 0.009453 -0.022381 0.020788 0.031975 -0.007604 0.001954 -0.000457 -0.007278 0.005903 -0.009588 0.001785 0.007803 1.729896 1.562432 -0.105866 0.223305 1.807508 -0.276862 1.819748 -0.000001 34 H 1.914889 8.231106 7.273364 0.116905 1.022652 0.77940633E+01 0.76525283E+02 1.725578 1.665789 -0.972857 2.415009 0.997199 3.608954 10.325523 0.467259 1.335080 -0.696821 -0.031064 0.007406 -0.004238 0.032215 -0.008449 0.009201 0.003360 0.004845 0.011068 -0.014612 0.002483 0.012129 1.749270 2.282776 -0.211173 -0.105238 1.572706 0.101495 1.392327 0.000001 35 H 0.835908 2.150096 2.818006 0.125170 0.966073 0.72154961E+01 0.70069452E+02 1.708168 1.639243 -1.163442 2.328458 0.994304 3.725815 10.892029 0.451640 1.396534 -0.683344 0.028237 -0.008160 -0.017846 0.034386 -0.003127 0.005684 0.010006 0.005905 0.010183 -0.013697 0.002506 0.011191 1.739805 1.997594 -0.153126 -0.447110 1.451012 0.167989 1.770808 0.000000 36 H -0.308894 3.207313 3.026058 0.125475 0.987722 0.79320018E+01 0.79128039E+02 1.748054 1.731128 -1.391492 2.221818 0.992081 3.924957 11.753233 0.433363 1.416794 -0.678687 -0.014201 0.026387 -0.015364 0.033675 -0.004403 0.011017 -0.002885 -0.010322 0.008304 -0.014105 0.001371 0.012733 1.747459 1.747225 -0.283177 0.117395 1.920687 -0.193800 1.574464 -0.000001 37 H 5.000167 1.645071 8.604559 0.145900 0.914246 0.64925220E+01 0.60365763E+02 1.560099 1.490749 -0.701170 2.570203 0.999892 3.135352 8.481784 0.513218 1.283591 -0.709934 -0.028997 -0.023540 -0.004033 0.037566 0.004252 0.002898 -0.003075 -0.004693 -0.026211 -0.010459 0.001150 0.009309 1.587493 1.787569 0.391051 0.037824 1.691173 0.041770 1.283736 -0.000000 38 H 5.932838 2.373273 9.632979 0.115983 1.134934 0.91561797E+01 0.92604204E+02 1.781848 1.755115 -0.961191 2.416686 0.998181 3.528214 9.895954 0.480022 1.261619 -0.714296 0.003249 0.008614 0.032860 0.034125 -0.002687 0.001814 0.004848 -0.007999 0.022686 -0.009252 -0.000730 0.009982 1.771569 1.542602 0.039330 0.085383 1.626813 0.076311 2.145292 0.000002 39 H 5.199323 5.717484 7.121131 0.135626 0.740285 0.49892629E+01 0.44081462E+02 1.416995 1.359582 -0.901938 2.478726 0.999694 3.216574 8.903086 0.498977 1.389330 -0.685782 -0.025255 0.000329 -0.017021 0.030458 0.005144 0.006746 -0.002745 -0.000982 -0.018427 -0.011457 0.002631 0.008827 1.437794 1.663213 -0.008559 0.310803 1.224393 0.024369 1.425777 -0.000001 40 H 7.517845 3.899853 9.692180 0.123929 0.938105 0.69163333E+01 0.65866614E+02 1.620203 1.569193 -0.851940 2.484246 0.999147 3.412178 9.594522 0.481735 1.335083 -0.697270 0.016888 -0.022623 0.022824 0.036303 0.002130 0.010810 -0.006459 -0.004394 -0.007882 -0.014739 0.004181 0.010558 1.622070 1.460373 -0.111054 0.127600 1.908617 -0.245013 1.497219 0.000001 41 H -1.669054 7.456887 11.701659 0.136162 0.829726 0.58602352E+01 0.54437334E+02 1.581988 1.511487 -1.262820 2.298170 0.994170 3.646708 10.689332 0.451023 1.461925 -0.670446 -0.010618 0.014977 -0.029922 0.035105 0.006316 0.006044 -0.002630 -0.005331 0.002329 -0.010881 0.003992 0.006889 1.618162 1.417293 -0.013683 0.142228 1.454905 -0.306881 1.982287 -0.000000 42 H 6.245061 5.443689 12.253081 0.129597 1.045307 0.78014129E+01 0.76846815E+02 1.761427 1.680545 -1.218150 2.313811 0.994635 3.625386 10.492221 0.458031 1.357558 -0.691830 -0.022282 -0.016401 -0.021684 0.035152 0.011514 0.006805 -0.001399 -0.007906 0.000166 -0.014945 0.002090 0.012855 1.782527 1.839269 0.200090 0.414795 1.539049 0.183729 1.969264 0.000001 43 H -0.739265 5.401124 15.751062 0.116512 0.993932 0.72458516E+01 0.70489291E+02 1.725232 1.632475 -1.455768 2.182731 0.992507 3.895106 11.424114 0.456496 1.379225 -0.684980 0.009683 -0.011753 0.029035 0.032786 0.008904 0.006042 -0.003955 -0.009516 0.028671 -0.016846 0.005305 0.011541 1.770267 1.555980 -0.009973 0.196594 1.684614 -0.421092 2.070208 0.000000 44 H 0.291718 7.414322 15.191182 0.126541 0.895908 0.64501374E+01 0.61463949E+02 1.668163 1.587729 -1.390366 2.227949 0.992967 3.853844 11.497993 0.438571 1.465598 -0.669014 0.024156 0.011099 0.022550 0.034860 0.006849 0.004518 -0.003251 0.000025 0.006098 -0.010318 0.004090 0.006228 1.699643 1.778423 0.221157 0.349916 1.516172 0.182492 1.804335 -0.000000 45 H 6.414330 4.198957 16.290644 0.110426 0.964317 0.75031861E+01 0.73772799E+02 1.718657 1.680477 -1.282724 2.266734 0.992977 3.899773 11.570573 0.441372 1.411403 -0.679746 -0.009453 0.022381 0.020788 0.031975 -0.007604 -0.001954 0.000457 -0.007278 0.005903 -0.009588 0.001785 0.007803 1.729895 1.562431 -0.105866 -0.223305 1.807507 0.276862 1.819748 -0.000001 46 H 7.549123 3.272885 15.730764 0.116904 1.022652 0.77940631E+01 0.76525278E+02 1.725578 1.665789 -0.972857 2.415009 0.997199 3.608954 10.325522 0.467259 1.335080 -0.696821 0.031064 -0.007406 -0.004238 0.032215 -0.008449 -0.009201 -0.003360 0.004845 0.011067 -0.014612 0.002483 0.012129 1.749270 2.282776 -0.211173 0.105238 1.572706 -0.101495 1.392327 0.000001 47 H -0.303596 9.353895 11.275406 0.125170 0.966071 0.72154832E+01 0.70069298E+02 1.708167 1.639241 -1.163441 2.328459 0.994304 3.725812 10.892019 0.451640 1.396535 -0.683344 -0.028237 0.008160 -0.017846 0.034386 -0.003127 -0.005684 -0.010006 0.005905 0.010183 -0.013697 0.002506 0.011191 1.739803 1.997593 -0.153126 0.447110 1.451011 -0.167989 1.770806 0.000000 48 H 0.841206 8.296678 11.483458 0.125476 0.987721 0.79319867E+01 0.79127850E+02 1.748052 1.731126 -1.391490 2.221819 0.992081 3.924953 11.753218 0.433363 1.416794 -0.678687 0.014201 -0.026387 -0.015364 0.033675 -0.004403 -0.011017 0.002885 -0.010322 0.008304 -0.014104 0.001371 0.012733 1.747457 1.747224 -0.283177 -0.117394 1.920684 0.193800 1.574463 -0.000001 49 H 4.463845 9.858920 0.147159 0.145899 0.914246 0.64925242E+01 0.60365788E+02 1.560099 1.490749 -0.701170 2.570203 0.999892 3.135352 8.481784 0.513218 1.283591 -0.709934 0.028997 0.023540 -0.004033 0.037566 0.004252 -0.002898 0.003075 -0.004693 -0.026211 -0.010459 0.001150 0.009309 1.587493 1.787570 0.391051 -0.037824 1.691173 -0.041770 1.283737 0.000000 50 H 3.531174 9.130718 1.175579 0.115982 1.134935 0.91561851E+01 0.92604283E+02 1.781850 1.755117 -0.961190 2.416686 0.998181 3.528214 9.895959 0.480022 1.261620 -0.714296 -0.003249 -0.008614 0.032860 0.034125 -0.002687 -0.001814 -0.004847 -0.007999 0.022686 -0.009252 -0.000730 0.009982 1.771571 1.542603 0.039330 -0.085383 1.626814 -0.076312 2.145295 0.000002 51 H 4.264689 5.786507 15.578531 0.135626 0.740284 0.49892519E+01 0.44081342E+02 1.416994 1.359581 -0.901937 2.478727 0.999694 3.216570 8.903074 0.498977 1.389331 -0.685782 0.025255 -0.000329 -0.017022 0.030458 0.005144 -0.006746 0.002745 -0.000982 -0.018427 -0.011457 0.002631 0.008827 1.437793 1.663211 -0.008559 -0.310802 1.224392 -0.024369 1.425776 -0.000001 52 H 1.946167 7.604138 1.234780 0.123928 0.938106 0.69163390E+01 0.65866680E+02 1.620204 1.569194 -0.851940 2.484246 0.999147 3.412179 9.594525 0.481735 1.335083 -0.697270 -0.016888 0.022623 0.022824 0.036303 0.002130 -0.010810 0.006459 -0.004394 -0.007881 -0.014739 0.004181 0.010558 1.622070 1.460373 -0.111054 -0.127600 1.908618 0.245013 1.497220 0.000001 53 C 3.845576 7.633933 11.955888 0.236817 28.776227 0.36700989E+03 0.83171389E+04 8.422289 6.613303 -0.054180 2.006483 0.999610 25.736432 73.984037 0.604811 0.446879 -1.039738 0.027340 0.063596 0.018167 0.071567 0.045357 0.002738 0.033542 -0.047103 -0.029599 -0.052751 -0.015225 0.067976 9.421172 8.133954 2.998644 -1.239579 10.081286 2.627587 10.048275 0.000000 54 C 2.974450 7.049646 12.854402 -0.187923 32.196062 0.48287095E+03 0.11709782E+05 8.902621 7.447970 -0.091341 1.948177 0.997029 30.474229 90.372259 0.586290 0.430800 -1.050193 -0.032911 -0.039472 0.002332 0.051445 -0.015939 0.004370 0.023303 -0.019560 -0.018371 -0.029389 -0.002398 0.031788 9.565444 8.934987 3.081849 -1.817479 9.918320 1.518678 9.843025 -0.000005 55 C 2.368077 5.845178 12.521181 -0.191371 33.615644 0.47518278E+03 0.11481324E+05 9.130648 7.359371 -0.112403 1.929621 0.998865 30.835979 91.385422 0.593093 0.427417 -1.051887 0.016972 0.036998 0.023188 0.046846 0.015023 -0.005031 -0.017369 -0.003966 -0.061711 -0.028108 -0.002720 0.030829 9.983458 7.742087 2.075058 -1.593427 10.284420 3.367114 11.923868 -0.000004 56 C 2.633038 5.240068 11.308559 0.248494 29.639853 0.35636012E+03 0.79509664E+04 8.398368 6.377267 0.104084 2.051146 0.999500 24.997680 69.414682 0.641452 0.427968 -1.059710 -0.021087 -0.049059 -0.006849 0.053836 0.023281 0.001598 0.023592 -0.045271 -0.017999 -0.032563 -0.012791 0.045354 9.603131 7.248492 2.782242 -0.735946 10.728441 4.136657 10.832459 -0.000002 57 C 3.531887 5.816418 10.430004 -0.229391 34.507571 0.50441921E+03 0.12363643E+05 9.270323 7.562513 -0.033989 1.943836 0.999129 31.621252 94.202726 0.587732 0.425179 -1.053897 0.035030 0.046853 0.005477 0.058757 0.000612 0.004680 0.016973 -0.023820 0.011353 -0.015940 -0.008534 0.024474 10.012075 8.820636 3.330452 -1.378362 11.169916 2.717463 10.045673 -0.000005 58 C 4.146904 7.024337 10.763733 -0.176272 34.441983 0.48937526E+03 0.11942317E+05 9.386716 7.544778 -0.254296 1.889298 0.997742 31.034863 93.214848 0.575410 0.436196 -1.043859 -0.013975 -0.048572 -0.032376 0.060023 0.002958 0.001089 -0.017523 0.036903 -0.062854 -0.033257 0.004092 0.029165 10.276353 8.195316 2.532321 -1.352560 11.007093 3.189960 11.626652 -0.000004 59 C 2.150584 3.519071 9.743263 -0.167319 29.214839 0.40801923E+03 0.94787094E+04 8.354560 6.723322 -0.098020 1.971829 0.997382 28.804787 83.379931 0.634628 0.415450 -1.060645 -0.006040 0.034808 0.093404 0.099861 -0.029133 -0.000067 0.016040 -0.001349 0.156811 -0.056446 0.000547 0.055900 9.567444 8.228697 2.529942 1.415733 11.838634 3.394605 8.635000 -0.000003 60 C 1.285053 2.301949 9.484974 0.684699 20.243361 0.22413640E+03 0.45333916E+04 6.964158 5.399967 -0.094765 2.049521 0.999490 21.229667 59.486118 0.620718 0.487867 -1.007489 -0.019571 -0.038635 -0.009700 0.044382 -0.084932 -0.006018 0.005324 0.065926 -0.129636 -0.069536 -0.043580 0.113117 7.839620 5.811462 2.969343 0.473251 9.189118 0.096588 8.518282 -0.000004 61 C 4.908164 9.105409 13.530318 -0.173409 26.941020 0.41497778E+03 0.97264309E+04 7.972686 6.847764 -0.322949 1.898739 0.996191 29.466579 86.989740 0.616699 0.423744 -1.050509 -0.048606 -0.025456 -0.087511 0.103290 -0.005025 0.043182 0.029402 0.021472 0.199327 -0.060468 -0.028403 0.088871 8.695368 9.482029 2.225078 1.025305 8.234730 1.192774 8.369344 -0.000006 62 C -3.003631 10.213243 13.506130 0.673962 20.896641 0.23330892E+03 0.47600082E+04 7.053993 5.483703 -0.189947 2.006826 0.999243 21.556246 60.395380 0.621129 0.483334 -1.011213 0.037846 0.037688 0.008400 0.054067 -0.068840 -0.064220 0.043006 -0.002868 -0.046550 -0.073588 -0.045874 0.119462 7.919658 7.751912 2.369434 2.393202 7.011328 -0.644866 8.995733 -0.000000 63 C -1.953105 9.820957 8.913423 0.643825 20.512822 0.23391470E+03 0.47848279E+04 6.989119 5.496272 -0.048928 2.050776 0.999439 21.895326 61.819813 0.618283 0.484295 -1.008733 -0.028360 0.031605 0.014874 0.044994 0.071986 0.055822 0.044017 -0.028760 -0.062625 -0.073535 -0.045169 0.118704 7.857444 7.407125 -2.814600 -1.065397 8.700523 -1.832239 7.464682 -0.000001 64 C -0.740926 9.235404 8.227359 -0.172358 26.219873 0.39291156E+03 0.90065842E+04 7.609128 6.518962 0.054071 2.020232 0.998439 28.306852 80.354748 0.658791 0.405596 -1.071232 0.044361 -0.084072 0.042192 0.104001 0.004618 0.025004 -0.025848 -0.085819 -0.006597 -0.056438 0.000461 0.055978 8.182382 8.133775 -1.154078 -0.903221 10.080622 0.161159 6.332748 -0.000006 65 C -1.193037 6.905846 8.580878 0.245942 27.655018 0.36865667E+03 0.83193817E+04 8.070973 6.557074 0.030152 2.031268 0.999746 25.249578 71.182598 0.620594 0.437350 -1.050939 0.033128 0.044771 0.014039 0.057437 0.027330 0.022205 -0.010912 -0.048989 -0.103414 -0.052811 -0.001135 0.053946 8.710625 8.132507 1.580804 2.097940 11.661747 -0.562419 6.337621 -0.000001 66 C -0.894326 5.765800 9.308214 -0.198761 30.278021 0.44282884E+03 0.10535039E+05 8.620676 7.217878 -0.091027 1.951872 0.997575 30.133891 89.234111 0.583568 0.441179 -1.041366 -0.022053 -0.054337 0.010211 0.059524 -0.001330 0.004494 0.013021 0.038900 0.017168 -0.027615 0.009073 0.018543 9.092427 8.520505 1.297545 1.995075 11.695750 -0.769122 7.061024 -0.000003 67 C -2.283375 6.881687 7.723298 -0.201501 30.421363 0.45517403E+03 0.10854201E+05 8.440067 7.149551 0.178950 2.029366 0.998911 30.163126 88.113548 0.609922 0.421125 -1.058326 -0.049247 -0.040409 -0.017880 0.066165 -0.002880 0.004794 -0.016596 -0.029531 -0.014798 -0.016235 -0.010465 0.026700 8.850147 9.114837 1.934620 2.551750 10.619053 0.110436 6.816550 -0.000005 68 C 5.618436 3.870058 3.498488 0.236816 28.776226 0.36700991E+03 0.83171393E+04 8.422288 6.613303 -0.054180 2.006483 0.999610 25.736431 73.984027 0.604811 0.446879 -1.039738 -0.027340 -0.063595 0.018167 0.071567 0.045357 -0.002738 -0.033542 -0.047103 -0.029599 -0.052751 -0.015225 0.067976 9.421169 8.133953 2.998642 1.239580 10.081281 -2.627586 10.048274 0.000000 69 C 6.489562 4.454345 4.397002 -0.187923 32.196052 0.48287083E+03 0.11709778E+05 8.902619 7.447969 -0.091341 1.948177 0.997029 30.474223 90.372237 0.586290 0.430800 -1.050193 0.032911 0.039472 0.002331 0.051445 -0.015939 -0.004370 -0.023303 -0.019560 -0.018371 -0.029389 -0.002398 0.031788 9.565441 8.934986 3.081847 1.817479 9.918315 -1.518676 9.843024 -0.000004 70 C -1.835765 5.658813 4.063781 -0.191371 33.615629 0.47518262E+03 0.11481318E+05 9.130644 7.359369 -0.112402 1.929621 0.998865 30.835970 91.385373 0.593093 0.427417 -1.051887 -0.016972 -0.036998 0.023188 0.046846 0.015023 0.005031 0.017369 -0.003966 -0.061712 -0.028108 -0.002721 0.030829 9.983452 7.742084 2.075056 1.593427 10.284412 -3.367109 11.923861 -0.000005 71 C -2.100726 6.263923 2.851159 0.248494 29.639832 0.35635994E+03 0.79509608E+04 8.398362 6.377264 0.104087 2.051147 0.999500 24.997669 69.414624 0.641452 0.427968 -1.059710 0.021087 0.049059 -0.006848 0.053836 0.023281 -0.001598 -0.023592 -0.045271 -0.017999 -0.032563 -0.012791 0.045354 9.603122 7.248487 2.782237 0.735947 10.728427 -4.136651 10.832451 -0.000003 72 C 5.932125 5.687573 1.972604 -0.229391 34.507538 0.50441867E+03 0.12363626E+05 9.270316 7.562508 -0.033987 1.943837 0.999129 31.621230 94.202627 0.587732 0.425179 -1.053898 -0.035030 -0.046853 0.005477 0.058757 0.000612 -0.004680 -0.016973 -0.023820 0.011354 -0.015941 -0.008534 0.024474 10.012066 8.820628 3.330446 1.378362 11.169904 -2.717461 10.045668 -0.000005 73 C 5.317108 4.479654 2.306333 -0.176272 34.441970 0.48937508E+03 0.11942312E+05 9.386713 7.544776 -0.254296 1.889298 0.997742 31.034854 93.214808 0.575410 0.436196 -1.043859 0.013975 0.048572 -0.032376 0.060023 0.002958 -0.001089 0.017523 0.036904 -0.062854 -0.033257 0.004091 0.029165 10.276350 8.195313 2.532319 1.352560 11.007087 -3.189958 11.626650 -0.000004 74 C -1.618272 7.984920 1.285863 -0.167318 29.214816 0.40801896E+03 0.94787005E+04 8.354552 6.723318 -0.098018 1.971830 0.997382 28.804768 83.379831 0.634628 0.415449 -1.060646 0.006040 -0.034808 0.093404 0.099862 -0.029133 0.000066 -0.016039 -0.001350 0.156811 -0.056446 0.000547 0.055899 9.567432 8.228689 2.529935 -1.415731 11.838616 -3.394598 8.634990 -0.000004 75 C -0.752741 9.202042 1.027574 0.684699 20.243358 0.22413640E+03 0.45333910E+04 6.964154 5.399965 -0.094763 2.049522 0.999490 21.229658 59.486062 0.620718 0.487866 -1.007489 0.019571 0.038635 -0.009700 0.044382 -0.084932 0.006018 -0.005324 0.065925 -0.129635 -0.069537 -0.043580 0.113117 7.839615 5.811458 2.969340 -0.473250 9.189109 -0.096586 8.518277 -0.000003 76 C 4.555848 2.398582 5.072918 -0.173409 26.941016 0.41497774E+03 0.97264296E+04 7.972686 6.847764 -0.322949 1.898739 0.996191 29.466576 86.989731 0.616699 0.423744 -1.050509 0.048606 0.025456 -0.087511 0.103290 -0.005025 -0.043182 -0.029402 0.021472 0.199327 -0.060468 -0.028403 0.088871 8.695366 9.482027 2.225076 -1.025306 8.234728 -1.192773 8.369344 -0.000007 77 C 3.535943 1.290748 5.048730 0.673962 20.896642 0.23330896E+03 0.47600088E+04 7.053991 5.483702 -0.189945 2.006827 0.999243 21.556240 60.395339 0.621130 0.483334 -1.011214 -0.037846 -0.037688 0.008400 0.054067 -0.068840 0.064220 -0.043006 -0.002868 -0.046551 -0.073587 -0.045874 0.119462 7.919655 7.751909 2.369433 -2.393201 7.011326 0.644866 8.995730 -0.000000 78 C 2.485417 1.683034 0.456023 0.643826 20.512813 0.23391456E+03 0.47848244E+04 6.989116 5.496271 -0.048927 2.050776 0.999439 21.895318 61.819781 0.618283 0.484295 -1.008733 0.028360 -0.031605 0.014874 0.044993 0.071986 -0.055822 -0.044017 -0.028760 -0.062625 -0.073535 -0.045169 0.118705 7.857441 7.407122 -2.814599 1.065396 8.700519 1.832238 7.464681 -0.000001 79 C 1.273238 2.268587 16.684759 -0.172358 26.219877 0.39291164E+03 0.90065867E+04 7.609128 6.518962 0.054072 2.020232 0.998439 28.306857 80.354768 0.658791 0.405596 -1.071232 -0.044361 0.084073 0.042193 0.104001 0.004618 -0.025004 0.025848 -0.085819 -0.006597 -0.056438 0.000461 0.055977 8.182382 8.133774 -1.154078 0.903221 10.080622 -0.161158 6.332751 -0.000005 80 C 1.725349 4.598145 0.123478 0.245941 27.655020 0.36865671E+03 0.83193830E+04 8.070974 6.557075 0.030154 2.031269 0.999746 25.249580 71.182607 0.620594 0.437350 -1.050939 -0.033128 -0.044771 0.014039 0.057436 0.027330 -0.022205 0.010912 -0.048989 -0.103414 -0.052811 -0.001135 0.053946 8.710626 8.132507 1.580804 -2.097940 11.661748 0.562419 6.337622 -0.000001 81 C 1.426638 5.738191 0.850814 -0.198761 30.278031 0.44282900E+03 0.10535044E+05 8.620677 7.217879 -0.091028 1.951872 0.997575 30.133899 89.234143 0.583568 0.441179 -1.041366 0.022053 0.054337 0.010211 0.059524 -0.001330 -0.004494 -0.013021 0.038900 0.017167 -0.027615 0.009073 0.018543 9.092428 8.520506 1.297546 -1.995075 11.695753 0.769122 7.061026 -0.000003 82 C 2.815687 4.622304 16.180698 -0.201501 30.421348 0.45517377E+03 0.10854193E+05 8.440063 7.149548 0.178952 2.029367 0.998911 30.163113 88.113489 0.609922 0.421125 -1.058326 0.049247 0.040409 -0.017880 0.066165 -0.002880 -0.004794 0.016596 -0.029531 -0.014797 -0.016235 -0.010464 0.026699 8.850143 9.114833 1.934618 -2.551749 10.619047 -0.110436 6.816547 -0.000005 83 C 1.152586 3.870058 4.958912 0.236817 28.776218 0.36700977E+03 0.83171354E+04 8.422287 6.613302 -0.054180 2.006483 0.999610 25.736425 73.984008 0.604811 0.446879 -1.039738 -0.027340 -0.063596 -0.018167 0.071567 0.045357 0.002738 0.033542 -0.047103 -0.029599 -0.052750 -0.015225 0.067976 9.421169 8.133952 2.998642 -1.239579 10.081281 2.627586 10.048273 0.000000 84 C 2.023712 4.454345 4.060398 -0.187923 32.196056 0.48287087E+03 0.11709780E+05 8.902620 7.447970 -0.091340 1.948177 0.997029 30.474224 90.372238 0.586290 0.430800 -1.050193 0.032911 0.039472 -0.002332 0.051445 -0.015939 0.004370 0.023303 -0.019560 -0.018371 -0.029389 -0.002399 0.031788 9.565442 8.934986 3.081847 -1.817479 9.918316 1.518678 9.843025 -0.000005 85 C 2.630085 5.658813 4.393619 -0.191371 33.615624 0.47518249E+03 0.11481314E+05 9.130643 7.359368 -0.112400 1.929622 0.998865 30.835963 91.385346 0.593093 0.427417 -1.051887 -0.016972 -0.036998 -0.023188 0.046846 0.015023 -0.005031 -0.017369 -0.003966 -0.061711 -0.028108 -0.002721 0.030829 9.983452 7.742083 2.075056 -1.593425 10.284412 3.367111 11.923860 -0.000005 86 C 2.365124 6.263923 5.606241 0.248494 29.639846 0.35636005E+03 0.79509642E+04 8.398366 6.377266 0.104085 2.051146 0.999500 24.997676 69.414658 0.641452 0.427968 -1.059710 0.021087 0.049059 0.006848 0.053836 0.023281 0.001598 0.023592 -0.045271 -0.017998 -0.032564 -0.012791 0.045354 9.603127 7.248490 2.782241 -0.735946 10.728436 4.136654 10.832455 -0.000002 87 C 1.466275 5.687573 6.484796 -0.229391 34.507563 0.50441910E+03 0.12363639E+05 9.270321 7.562512 -0.033988 1.943837 0.999129 31.621246 94.202698 0.587732 0.425179 -1.053898 -0.035030 -0.046853 -0.005477 0.058757 0.000612 0.004680 0.016973 -0.023821 0.011354 -0.015941 -0.008534 0.024474 10.012073 8.820634 3.330451 -1.378362 11.169913 2.717462 10.045671 -0.000005 88 C 0.851258 4.479654 6.151067 -0.176272 34.441971 0.48937505E+03 0.11942311E+05 9.386713 7.544776 -0.254296 1.889298 0.997742 31.034855 93.214811 0.575410 0.436196 -1.043859 0.013975 0.048572 0.032376 0.060023 0.002958 0.001089 -0.017523 0.036903 -0.062853 -0.033257 0.004092 0.029165 10.276350 8.195313 2.532320 -1.352560 11.007088 3.189958 11.626649 -0.000004 89 C 2.847578 7.984920 7.171537 -0.167319 29.214833 0.40801915E+03 0.94787070E+04 8.354558 6.723321 -0.098021 1.971829 0.997382 28.804784 83.379916 0.634628 0.415450 -1.060645 0.006040 -0.034808 -0.093403 0.099861 -0.029133 -0.000066 0.016040 -0.001349 0.156811 -0.056446 0.000547 0.055899 9.567441 8.228695 2.529940 1.415733 11.838630 3.394603 8.634997 -0.000004 90 C 3.713109 9.202042 7.429826 0.684699 20.243358 0.22413638E+03 0.45333909E+04 6.964157 5.399967 -0.094765 2.049521 0.999490 21.229664 59.486107 0.620718 0.487867 -1.007489 0.019571 0.038635 0.009700 0.044382 -0.084932 -0.006018 0.005324 0.065926 -0.129636 -0.069537 -0.043581 0.113117 7.839620 5.811461 2.969342 0.473251 9.189116 0.096587 8.518281 -0.000003 91 C 0.089998 2.398582 3.384482 -0.173409 26.941020 0.41497779E+03 0.97264310E+04 7.972686 6.847764 -0.322950 1.898739 0.996191 29.466578 86.989736 0.616699 0.423744 -1.050509 0.048606 0.025456 0.087511 0.103290 -0.005025 0.043182 0.029402 0.021472 0.199327 -0.060468 -0.028403 0.088871 8.695367 9.482028 2.225078 1.025305 8.234729 1.192774 8.369345 -0.000007 92 C 8.001793 1.290748 3.408670 0.673962 20.896635 0.23330884E+03 0.47600060E+04 7.053991 5.483702 -0.189946 2.006827 0.999243 21.556239 60.395350 0.621129 0.483334 -1.011213 -0.037846 -0.037688 -0.008400 0.054067 -0.068840 -0.064220 0.043006 -0.002868 -0.046551 -0.073588 -0.045874 0.119462 7.919655 7.751909 2.369433 2.393201 7.011326 -0.644866 8.995731 -0.000000 93 C 6.951267 1.683034 8.001377 0.643825 20.512824 0.23391471E+03 0.47848284E+04 6.989120 5.496273 -0.048929 2.050776 0.999439 21.895330 61.819832 0.618283 0.484295 -1.008733 0.028359 -0.031606 -0.014875 0.044994 0.071986 0.055822 0.044017 -0.028759 -0.062625 -0.073535 -0.045169 0.118704 7.857445 7.407127 -2.814601 -1.065397 8.700524 -1.832238 7.464684 -0.000002 94 C 5.739088 2.268587 8.687441 -0.172360 26.219911 0.39291228E+03 0.90066058E+04 7.609138 6.518970 0.054068 2.020230 0.998439 28.306886 80.354893 0.658790 0.405596 -1.071231 -0.044361 0.084073 -0.042193 0.104001 0.004618 0.025004 -0.025848 -0.085819 -0.006597 -0.056438 0.000461 0.055977 8.182393 8.133785 -1.154084 -0.903223 10.080637 0.161158 6.332758 -0.000005 95 C 6.191199 4.598145 8.333922 0.245940 27.655080 0.36865772E+03 0.83194110E+04 8.070984 6.557083 0.030153 2.031268 0.999746 25.249609 71.182697 0.620594 0.437350 -1.050939 -0.033128 -0.044771 -0.014039 0.057437 0.027330 0.022205 -0.010912 -0.048989 -0.103414 -0.052811 -0.001135 0.053946 8.710637 8.132516 1.580806 2.097943 11.661766 -0.562420 6.337629 -0.000001 96 C 5.892488 5.738191 7.606586 -0.198752 30.277890 0.44282622E+03 0.10534960E+05 8.620646 7.217852 -0.091023 1.951875 0.997575 30.133808 89.233773 0.583570 0.441178 -1.041366 0.022053 0.054337 -0.010211 0.059524 -0.001330 0.004494 0.013021 0.038900 0.017166 -0.027615 0.009072 0.018543 9.092396 8.520480 1.297543 1.995071 11.695705 -0.769118 7.061001 -0.000002 97 C 7.281537 4.622304 9.191502 -0.201492 30.421171 0.45517033E+03 0.10854089E+05 8.440024 7.149515 0.178960 2.029371 0.998911 30.162997 88.113018 0.609925 0.421124 -1.058327 0.049246 0.040409 0.017880 0.066165 -0.002880 0.004794 -0.016596 -0.029531 -0.014797 -0.016235 -0.010464 0.026699 8.850101 9.114787 1.934605 2.551736 10.619000 0.110429 6.816517 -0.000005 98 C -0.620274 7.633933 13.416312 0.236817 28.776214 0.36700972E+03 0.83171338E+04 8.422286 6.613301 -0.054179 2.006483 0.999610 25.736422 73.983994 0.604811 0.446879 -1.039738 0.027340 0.063596 -0.018167 0.071567 0.045357 -0.002738 -0.033542 -0.047104 -0.029598 -0.052750 -0.015225 0.067976 9.421167 8.133951 2.998642 1.239579 10.081280 -2.627585 10.048270 0.000000 99 C -1.491400 7.049646 12.517798 -0.187923 32.196032 0.48287045E+03 0.11709766E+05 8.902615 7.447966 -0.091339 1.948177 0.997029 30.474205 90.372159 0.586290 0.430800 -1.050194 -0.032911 -0.039472 -0.002332 0.051445 -0.015939 -0.004370 -0.023303 -0.019560 -0.018371 -0.029389 -0.002398 0.031787 9.565437 8.934981 3.081846 1.817478 9.918311 -1.518676 9.843018 -0.000005 100 C 6.833927 5.845178 12.851019 -0.191371 33.615614 0.47518232E+03 0.11481309E+05 9.130642 7.359367 -0.112401 1.929622 0.998865 30.835958 91.385327 0.593093 0.427417 -1.051887 0.016972 0.036998 -0.023188 0.046846 0.015023 0.005031 0.017369 -0.003966 -0.061711 -0.028108 -0.002721 0.030829 9.983450 7.742082 2.075056 1.593426 10.284410 -3.367110 11.923857 -0.000005 101 C 7.098888 5.240068 14.063641 0.248494 29.639849 0.35636012E+03 0.79509662E+04 8.398366 6.377266 0.104084 2.051146 0.999500 24.997679 69.414670 0.641452 0.427968 -1.059710 -0.021087 -0.049059 0.006849 0.053836 0.023281 -0.001598 -0.023592 -0.045271 -0.017998 -0.032564 -0.012791 0.045355 9.603128 7.248491 2.782241 0.735946 10.728437 -4.136654 10.832455 -0.000003 102 C -0.933963 5.816418 14.942196 -0.229391 34.507567 0.50441920E+03 0.12363642E+05 9.270322 7.562513 -0.033988 1.943837 0.999129 31.621247 94.202703 0.587732 0.425179 -1.053898 0.035030 0.046853 -0.005477 0.058756 0.000612 -0.004680 -0.016973 -0.023820 0.011354 -0.015940 -0.008534 0.024475 10.012073 8.820636 3.330452 1.378362 11.169914 -2.717461 10.045671 -0.000004 103 C -0.318946 7.024337 14.608467 -0.176272 34.441983 0.48937527E+03 0.11942317E+05 9.386715 7.544777 -0.254295 1.889298 0.997742 31.034863 93.214839 0.575410 0.436196 -1.043859 -0.013975 -0.048572 0.032376 0.060023 0.002958 -0.001089 0.017523 0.036903 -0.062853 -0.033256 0.004092 0.029165 10.276352 8.195315 2.532321 1.352559 11.007091 -3.189959 11.626650 -0.000004 104 C 6.616434 3.519071 15.628937 -0.167318 29.214816 0.40801887E+03 0.94786986E+04 8.354553 6.723318 -0.098019 1.971830 0.997382 28.804771 83.379856 0.634628 0.415450 -1.060646 -0.006040 0.034808 -0.093404 0.099861 -0.029133 0.000066 -0.016039 -0.001349 0.156811 -0.056446 0.000547 0.055899 9.567435 8.228691 2.529937 -1.415731 11.838621 -3.394600 8.634992 -0.000004 105 C 5.750903 2.301949 15.887226 0.684699 20.243359 0.22413639E+03 0.45333911E+04 6.964156 5.399966 -0.094763 2.049522 0.999490 21.229663 59.486096 0.620718 0.487866 -1.007489 -0.019571 -0.038635 0.009700 0.044382 -0.084932 0.006018 -0.005324 0.065926 -0.129636 -0.069537 -0.043580 0.113117 7.839618 5.811460 2.969342 -0.473251 9.189114 -0.096587 8.518281 -0.000003 106 C 0.442314 9.105409 11.841882 -0.173410 26.941024 0.41497790E+03 0.97264344E+04 7.972688 6.847766 -0.322950 1.898739 0.996191 29.466578 86.989736 0.616699 0.423745 -1.050509 -0.048606 -0.025456 0.087511 0.103290 -0.005025 -0.043182 -0.029402 0.021472 0.199326 -0.060468 -0.028403 0.088871 8.695369 9.482030 2.225079 -1.025306 8.234730 -1.192774 8.369346 -0.000006 107 C 1.462219 10.213243 11.866070 0.673963 20.896635 0.23330886E+03 0.47600064E+04 7.053990 5.483701 -0.189945 2.006827 0.999243 21.556238 60.395340 0.621130 0.483334 -1.011214 0.037846 0.037688 -0.008400 0.054067 -0.068840 0.064220 -0.043006 -0.002868 -0.046551 -0.073587 -0.045874 0.119462 7.919654 7.751908 2.369433 -2.393201 7.011325 0.644866 8.995729 -0.000000 108 C 2.512745 9.820957 16.458777 0.643825 20.512828 0.23391477E+03 0.47848299E+04 6.989121 5.496274 -0.048929 2.050776 0.999439 21.895332 61.819839 0.618282 0.484295 -1.008733 -0.028360 0.031605 -0.014874 0.044994 0.071986 -0.055822 -0.044017 -0.028759 -0.062624 -0.073535 -0.045169 0.118704 7.857446 7.407126 -2.814601 1.065397 8.700526 1.832239 7.464685 -0.000001 109 C 3.724924 9.235404 0.230041 -0.172357 26.219851 0.39291114E+03 0.90065720E+04 7.609122 6.518957 0.054072 2.020232 0.998439 28.306839 80.354695 0.658791 0.405596 -1.071232 0.044361 -0.084073 -0.042193 0.104001 0.004618 -0.025004 0.025848 -0.085818 -0.006597 -0.056438 0.000461 0.055977 8.182375 8.133766 -1.154077 0.903220 10.080611 -0.161159 6.332747 -0.000006 110 C 3.272813 6.905846 16.791322 0.245940 27.655078 0.36865771E+03 0.83194104E+04 8.070983 6.557082 0.030155 2.031268 0.999746 25.249608 71.182690 0.620594 0.437350 -1.050939 0.033128 0.044771 -0.014039 0.057437 0.027330 -0.022205 0.010911 -0.048989 -0.103414 -0.052811 -0.001135 0.053946 8.710636 8.132516 1.580806 -2.097943 11.661764 0.562419 6.337628 -0.000001 111 C 3.571524 5.765800 16.063986 -0.198752 30.277871 0.44282590E+03 0.10534950E+05 8.620641 7.217848 -0.091020 1.951876 0.997575 30.133790 89.233695 0.583570 0.441178 -1.041367 -0.022053 -0.054337 -0.010211 0.059524 -0.001330 -0.004494 -0.013021 0.038900 0.017167 -0.027615 0.009072 0.018543 9.092390 8.520475 1.297542 -1.995070 11.695698 0.769117 7.060998 -0.000002 112 C 2.182475 6.881687 0.734102 -0.201492 30.421170 0.45517028E+03 0.10854087E+05 8.440023 7.149514 0.178962 2.029372 0.998911 30.162997 88.113010 0.609925 0.421124 -1.058327 -0.049246 -0.040409 0.017881 0.066165 -0.002880 -0.004794 0.016596 -0.029531 -0.014797 -0.016235 -0.010464 0.026699 8.850100 9.114786 1.934605 -2.551735 10.618998 -0.110429 6.816516 -0.000006 113 O 4.449816 8.873373 12.191004 -0.263547 34.018093 0.49197719E+03 0.11614074E+05 8.549294 6.996159 -0.155607 2.043754 0.996826 24.692672 65.171742 0.695442 0.373083 -1.123553 0.000247 -0.114876 0.168427 0.203873 0.077363 0.068638 0.080678 -0.071318 0.229282 -0.124891 -0.043191 0.168082 9.581177 8.213841 3.581166 2.893493 10.520297 2.589109 10.009391 -0.000009 114 O -2.501599 10.811221 8.360478 -0.689951 49.077023 0.73900770E+03 0.19248255E+05 10.681913 8.476111 -0.016955 2.006467 0.995506 30.380656 83.296634 0.645042 0.364566 -1.133899 0.057498 -0.019065 0.041306 0.073319 0.022269 0.060907 0.007226 -0.046968 -0.118949 -0.085619 0.020665 0.064954 12.474121 9.705188 -4.738350 1.966574 17.845235 -5.594125 9.871941 -0.000013 115 O -2.340565 9.371151 10.003920 -0.567404 36.105396 0.60400627E+03 0.14912965E+05 8.648059 7.652023 0.222304 2.134508 0.992528 27.556654 72.835285 0.682403 0.363532 -1.138153 0.026467 -0.023249 0.002755 0.035336 0.077829 0.013292 -0.005317 -0.014875 0.119523 -0.099398 0.039789 0.059609 9.240576 7.695759 -0.308694 -1.517689 7.695505 -2.805861 12.330464 -0.000014 116 O -0.345195 7.976177 8.760006 -0.198193 26.667009 0.37267815E+03 0.81631839E+04 7.118625 5.976770 0.369068 2.244281 0.999000 22.752867 56.827365 0.777947 0.359443 -1.140246 -0.159407 0.063822 -0.088610 0.193224 0.033599 0.033441 -0.064082 -0.257784 -0.316239 -0.143286 -0.054463 0.197749 7.730989 6.395984 0.966963 0.365335 11.975056 -0.165196 4.821926 -0.000006 117 O -2.942386 10.950994 12.489381 -0.637456 36.564938 0.57516603E+03 0.14046283E+05 8.644981 7.393016 0.415766 2.163604 0.997432 28.675190 75.694807 0.703812 0.356354 -1.142373 0.040123 -0.002782 0.034683 0.053108 -0.076993 -0.052654 -0.034344 -0.034553 0.103072 -0.121273 0.054874 0.066399 9.294077 6.263590 0.251014 0.899378 9.044929 -4.026423 12.573713 -0.000016 118 O 1.952518 4.056537 11.036907 -0.195125 25.830823 0.32633528E+03 0.69114904E+04 6.960364 5.533456 0.451316 2.263309 0.999492 22.553585 55.306101 0.821937 0.351852 -1.146876 0.106817 0.043989 -0.159333 0.196804 0.052838 0.006641 0.145748 -0.131574 0.169967 -0.133162 -0.065761 0.198924 7.946278 5.274458 2.235228 1.137709 10.122255 4.436995 8.442121 -0.000003 119 O 0.889652 1.598480 10.436093 -0.624973 35.939983 0.55371033E+03 0.13397918E+05 8.585197 7.260942 0.386137 2.163053 0.996275 28.316992 74.468578 0.708952 0.357055 -1.141512 0.044777 0.034186 0.001571 0.056358 -0.038942 -0.039683 -0.061114 0.022242 -0.071542 -0.099021 0.044764 0.054257 9.359860 6.619884 2.613518 -1.492970 11.886859 -3.945353 9.572838 -0.000013 120 O 1.082630 2.102469 8.271168 -0.634987 41.372041 0.68452509E+03 0.17482136E+05 9.497995 8.199505 -0.011026 2.036388 0.993875 29.003098 78.610338 0.651154 0.368313 -1.131583 0.021183 0.023605 0.040237 0.051234 -0.061258 0.014820 0.017035 0.065897 0.047576 -0.082513 0.020513 0.061999 10.185171 7.253715 0.934424 1.809559 8.527934 2.172452 14.773865 -0.000014 121 O -2.293363 10.345884 14.520848 -0.637493 39.460895 0.58304141E+03 0.14248571E+05 9.053762 7.396334 0.543863 2.209441 0.998293 28.298025 74.069066 0.712310 0.351856 -1.149106 -0.060737 -0.019809 -0.002346 0.063929 -0.045929 0.022648 0.028938 0.056697 0.086066 -0.080427 0.034797 0.045630 10.169321 11.173546 1.496171 5.606064 6.575991 1.806555 12.758426 -0.000018 122 O 5.014196 2.630618 3.733604 -0.263546 34.018080 0.49197701E+03 0.11614069E+05 8.549292 6.996159 -0.155607 2.043754 0.996826 24.692667 65.171729 0.695442 0.373083 -1.123553 -0.000247 0.114876 0.168427 0.203873 0.077363 -0.068638 -0.080678 -0.071318 0.229282 -0.124891 -0.043191 0.168082 9.581174 8.213839 3.581163 -2.893493 10.520291 -2.589107 10.009391 -0.000011 123 O 3.033911 0.692770 16.817878 -0.689951 49.077010 0.73900747E+03 0.19248247E+05 10.681911 8.476109 -0.016953 2.006468 0.995506 30.380653 83.296617 0.645042 0.364565 -1.133899 -0.057498 0.019065 0.041306 0.073319 0.022269 -0.060907 -0.007226 -0.046968 -0.118950 -0.085619 0.020665 0.064954 12.474118 9.705186 -4.738348 -1.966574 17.845229 5.594125 9.871939 -0.000014 124 O 2.872877 2.132840 1.546520 -0.567404 36.105405 0.60400646E+03 0.14912971E+05 8.648061 7.652025 0.222303 2.134507 0.992528 27.556657 72.835300 0.682403 0.363532 -1.138153 -0.026468 0.023249 0.002755 0.035336 0.077829 -0.013292 0.005317 -0.014875 0.119523 -0.099398 0.039789 0.059609 9.240579 7.695762 -0.308695 1.517689 7.695506 2.805862 12.330469 -0.000013 125 O 0.877507 3.527814 0.302606 -0.198193 26.667002 0.37267805E+03 0.81631811E+04 7.118624 5.976769 0.369067 2.244281 0.999000 22.752864 56.827355 0.777947 0.359443 -1.140246 0.159407 -0.063822 -0.088611 0.193224 0.033599 -0.033441 0.064082 -0.257784 -0.316240 -0.143286 -0.054463 0.197749 7.730987 6.395982 0.966962 -0.365335 11.975053 0.165197 4.821926 -0.000006 126 O 3.474698 0.552997 4.031981 -0.637455 36.564805 0.57516351E+03 0.14046204E+05 8.644954 7.392995 0.415778 2.163608 0.997432 28.675154 75.694633 0.703814 0.356353 -1.142374 -0.040123 0.002782 0.034683 0.053109 -0.076992 0.052654 0.034343 -0.034554 0.103070 -0.121272 0.054873 0.066398 9.294048 6.263571 0.251013 -0.899372 9.044901 4.026408 12.573671 -0.000014 127 O -1.420206 7.447454 2.579507 -0.195125 25.830747 0.32633427E+03 0.69114627E+04 6.960346 5.533444 0.451322 2.263311 0.999492 22.553569 55.306015 0.821938 0.351852 -1.146877 -0.106817 -0.043989 -0.159333 0.196804 0.052837 -0.006641 -0.145748 -0.131575 0.169968 -0.133162 -0.065761 0.198924 7.946255 5.274445 2.235219 -1.137704 10.122223 -4.436978 8.442099 -0.000002 128 O -0.357340 9.905511 1.978693 -0.624972 35.939846 0.55370780E+03 0.13397840E+05 8.585170 7.260921 0.386144 2.163056 0.996275 28.316954 74.468401 0.708954 0.357054 -1.141513 -0.044778 -0.034186 0.001571 0.056358 -0.038942 0.039682 0.061115 0.022244 -0.071540 -0.099020 0.044763 0.054257 9.359829 6.619864 2.613506 1.492965 11.886813 3.945338 9.572810 -0.000012 129 O -0.550318 9.401522 16.728568 -0.634987 41.372031 0.68452498E+03 0.17482132E+05 9.497993 8.199504 -0.011027 2.036388 0.993875 29.003096 78.610328 0.651154 0.368313 -1.131583 -0.021183 -0.023605 0.040237 0.051234 -0.061258 -0.014820 -0.017035 0.065897 0.047576 -0.082513 0.020513 0.061999 10.185168 7.253714 0.934423 -1.809558 8.527933 -2.172451 14.773858 -0.000014 130 O 2.825675 1.158107 6.063448 -0.637492 39.460840 0.58304051E+03 0.14248543E+05 9.053752 7.396327 0.543865 2.209442 0.998293 28.298012 74.069003 0.712311 0.351856 -1.149106 0.060737 0.019809 -0.002346 0.063929 -0.045929 -0.022648 -0.028938 0.056696 0.086065 -0.080427 0.034797 0.045630 10.169308 11.173532 1.496169 -5.606055 6.575984 -1.806554 12.758408 -0.000017 131 O 0.548346 2.630618 4.723796 -0.263547 34.018081 0.49197701E+03 0.11614069E+05 8.549292 6.996158 -0.155608 2.043754 0.996826 24.692667 65.171724 0.695442 0.373083 -1.123553 -0.000247 0.114876 -0.168427 0.203873 0.077363 0.068638 0.080678 -0.071318 0.229282 -0.124891 -0.043191 0.168082 9.581174 8.213839 3.581164 2.893493 10.520292 2.589107 10.009390 -0.000010 132 O 7.499761 0.692770 8.554322 -0.689951 49.077049 0.73900812E+03 0.19248269E+05 10.681917 8.476114 -0.016955 2.006467 0.995506 30.380664 83.296666 0.645042 0.364566 -1.133899 -0.057498 0.019065 -0.041306 0.073319 0.022269 0.060907 0.007226 -0.046967 -0.118949 -0.085619 0.020665 0.064954 12.474127 9.705192 -4.738353 1.966576 17.845243 -5.594128 9.871945 -0.000013 133 O 7.338727 2.132840 6.910880 -0.567404 36.105412 0.60400660E+03 0.14912976E+05 8.648062 7.652026 0.222303 2.134507 0.992528 27.556660 72.835311 0.682403 0.363532 -1.138153 -0.026467 0.023249 -0.002755 0.035336 0.077829 0.013292 -0.005317 -0.014874 0.119523 -0.099398 0.039789 0.059609 9.240580 7.695763 -0.308695 -1.517690 7.695507 -2.805862 12.330471 -0.000013 134 O 5.343357 3.527814 8.154794 -0.198193 26.667014 0.37267825E+03 0.81631870E+04 7.118626 5.976771 0.369065 2.244280 0.999000 22.752870 56.827381 0.777947 0.359443 -1.140246 0.159407 -0.063822 0.088610 0.193224 0.033599 0.033440 -0.064082 -0.257784 -0.316240 -0.143285 -0.054463 0.197749 7.730990 6.395984 0.966960 0.365335 11.975058 -0.165197 4.821927 -0.000007 135 O 7.940548 0.552997 4.425419 -0.637456 36.564882 0.57516496E+03 0.14046249E+05 8.644969 7.393007 0.415771 2.163606 0.997432 28.675175 75.694732 0.703813 0.356354 -1.142374 -0.040123 0.002782 -0.034683 0.053108 -0.076993 -0.052654 -0.034343 -0.034553 0.103072 -0.121273 0.054874 0.066399 9.294065 6.263582 0.251013 0.899375 9.044917 -4.026417 12.573696 -0.000016 136 O 3.045644 7.447454 5.877893 -0.195125 25.830802 0.32633501E+03 0.69114828E+04 6.960358 5.533452 0.451319 2.263310 0.999492 22.553583 55.306080 0.821937 0.351852 -1.146877 -0.106817 -0.043989 0.159333 0.196804 0.052838 0.006641 0.145748 -0.131574 0.169968 -0.133163 -0.065761 0.198924 7.946271 5.274454 2.235225 1.137708 10.122245 4.436989 8.442114 -0.000003 137 O 4.108510 9.905511 6.478707 -0.624973 35.939946 0.55370965E+03 0.13397897E+05 8.585189 7.260936 0.386138 2.163054 0.996275 28.316984 74.468535 0.708953 0.357054 -1.141512 -0.044777 -0.034186 -0.001571 0.056357 -0.038942 -0.039684 -0.061115 0.022243 -0.071543 -0.099021 0.044764 0.054257 9.359851 6.619878 2.613514 -1.492969 11.886846 -3.945349 9.572830 -0.000012 138 O 3.915532 9.401522 8.643632 -0.634987 41.372049 0.68452529E+03 0.17482142E+05 9.497995 8.199505 -0.011025 2.036389 0.993875 29.003103 78.610350 0.651154 0.368313 -1.131583 -0.021183 -0.023605 -0.040238 0.051235 -0.061258 0.014820 0.017035 0.065897 0.047575 -0.082513 0.020513 0.062000 10.185171 7.253715 0.934424 1.809559 8.527935 2.172452 14.773864 -0.000014 139 O 7.291525 1.158107 2.393952 -0.637493 39.460891 0.58304137E+03 0.14248570E+05 9.053761 7.396334 0.543863 2.209441 0.998293 28.298026 74.069066 0.712310 0.351856 -1.149106 0.060737 0.019809 0.002346 0.063929 -0.045929 0.022648 0.028938 0.056697 0.086066 -0.080427 0.034797 0.045630 10.169319 11.173544 1.496170 5.606063 6.575990 1.806555 12.758425 -0.000017 140 O -0.016034 8.873373 13.181196 -0.263547 34.018088 0.49197716E+03 0.11614073E+05 8.549293 6.996159 -0.155606 2.043754 0.996826 24.692671 65.171737 0.695442 0.373083 -1.123553 0.000247 -0.114876 -0.168427 0.203873 0.077363 -0.068638 -0.080678 -0.071318 0.229283 -0.124891 -0.043191 0.168082 9.581175 8.213840 3.581164 -2.893493 10.520294 -2.589108 10.009390 -0.000010 141 O 1.964251 10.811221 0.096922 -0.689951 49.077044 0.73900804E+03 0.19248266E+05 10.681917 8.476114 -0.016955 2.006467 0.995506 30.380662 83.296662 0.645042 0.364566 -1.133899 0.057498 -0.019065 -0.041306 0.073319 0.022269 -0.060907 -0.007226 -0.046968 -0.118949 -0.085619 0.020665 0.064954 12.474126 9.705190 -4.738351 -1.966575 17.845241 5.594129 9.871946 -0.000013 142 O 2.125285 9.371151 15.368280 -0.567404 36.105429 0.60400695E+03 0.14912987E+05 8.648065 7.652028 0.222302 2.134507 0.992528 27.556667 72.835340 0.682403 0.363532 -1.138152 0.026467 -0.023248 -0.002755 0.035335 0.077829 -0.013292 0.005317 -0.014875 0.119523 -0.099398 0.039789 0.059609 9.240584 7.695765 -0.308695 1.517690 7.695511 2.805864 12.330475 -0.000013 143 O 4.120655 7.976177 16.612194 -0.198194 26.667026 0.37267850E+03 0.81631937E+04 7.118629 5.976774 0.369065 2.244279 0.999000 22.752877 56.827404 0.777947 0.359443 -1.140246 -0.159407 0.063822 0.088610 0.193224 0.033599 -0.033441 0.064082 -0.257784 -0.316239 -0.143286 -0.054463 0.197749 7.730992 6.395986 0.966961 -0.365335 11.975061 0.165197 4.821929 -0.000006 144 O 1.523464 10.950994 12.882819 -0.637455 36.564865 0.57516466E+03 0.14046240E+05 8.644966 7.393005 0.415775 2.163607 0.997432 28.675168 75.694707 0.703813 0.356354 -1.142374 0.040123 -0.002782 -0.034683 0.053109 -0.076992 0.052654 0.034343 -0.034554 0.103071 -0.121273 0.054873 0.066399 9.294061 6.263580 0.251013 -0.899374 9.044914 4.026415 12.573690 -0.000016 145 O 6.418368 4.056537 14.335293 -0.195126 25.830812 0.32633516E+03 0.69114868E+04 6.960360 5.533454 0.451318 2.263310 0.999492 22.553586 55.306094 0.821937 0.351852 -1.146876 0.106817 0.043989 0.159333 0.196804 0.052837 -0.006641 -0.145748 -0.131575 0.169969 -0.133163 -0.065761 0.198924 7.946274 5.274455 2.235226 -1.137708 10.122249 -4.436991 8.442116 -0.000003 146 O 5.355502 1.598480 14.936107 -0.624973 35.939942 0.55370958E+03 0.13397895E+05 8.585188 7.260935 0.386140 2.163054 0.996275 28.316983 74.468528 0.708953 0.357054 -1.141512 0.044777 0.034186 -0.001571 0.056358 -0.038942 0.039683 0.061114 0.022243 -0.071542 -0.099021 0.044764 0.054258 9.359850 6.619877 2.613514 1.492969 11.886843 3.945348 9.572829 -0.000012 147 O 5.548480 2.102469 0.186232 -0.634987 41.372040 0.68452512E+03 0.17482136E+05 9.497994 8.199504 -0.011026 2.036388 0.993875 29.003099 78.610338 0.651154 0.368313 -1.131583 0.021183 0.023605 -0.040237 0.051234 -0.061258 -0.014820 -0.017035 0.065897 0.047576 -0.082513 0.020513 0.061999 10.185170 7.253714 0.934423 -1.809558 8.527933 -2.172451 14.773863 -0.000015 148 O 2.172487 10.345884 10.851352 -0.637492 39.460864 0.58304090E+03 0.14248556E+05 9.053756 7.396330 0.543865 2.209441 0.998293 28.298017 74.069029 0.712311 0.351856 -1.149106 -0.060737 -0.019809 0.002346 0.063929 -0.045929 -0.022648 -0.028938 0.056696 0.086066 -0.080427 0.034797 0.045629 10.169313 11.173537 1.496169 -5.606059 6.575987 -1.806554 12.758416 -0.000016 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000055 The total net atomic charge of the unit cell is -0.000001 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= 5504 The rms potential error without charges in kcal/mol is= 5.13520 The rms potential error with partial charges in kcal/mol is= 1.55587 The RRMSE value at monopole order= 0.30298 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.54482 The RRMSE value at monopole order with cloud penetration is= 0.30083 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.14633 The RRMSE value at dipole order= 0.22323 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.12975 The RRMSE value at dipole order with cloud penetration= 0.22000 ****************************************************** 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.