276 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.085500 0.000000 0.000000 }, { 6.242531 13.733285 0.000000 }, { 2.298518 1.480034 21.340608 }] Zn 1.792163 1.185071 14.542984 1.031697 Zn 17.072024 5.946751 0.130178 0.850063 Zn 22.955348 14.812211 17.467928 1.031699 Zn 9.999012 1.392384 10.540126 0.850061 Zn 21.834386 14.028248 6.797624 1.031698 Zn 6.554525 9.266568 21.210430 0.850062 Zn 0.671201 0.401108 3.872680 1.031698 Zn 13.627537 13.820935 10.800482 0.850061 H 12.789723 2.651985 17.842882 0.111477 H 10.604574 3.329504 17.909038 0.129178 H 10.251439 2.515412 14.012243 0.135865 H 12.449697 1.826906 13.946087 0.117049 H 8.509523 6.899487 18.434017 0.111163 H 9.700089 5.501896 17.014867 0.128081 H 6.606300 2.961930 16.906030 0.128063 H 5.399074 4.401247 18.293169 0.117434 H 6.605218 8.593219 13.271724 0.135754 H 7.252689 10.801332 13.506471 0.108987 H 6.709750 10.564408 17.456617 0.110875 H 6.143669 8.344593 17.270954 0.138180 H 5.543691 3.002348 13.508605 0.110635 H 4.737558 4.832038 14.663132 0.126904 H 8.200590 6.754959 13.973830 0.124063 H 8.967855 4.919669 12.797963 0.105579 H 15.913355 3.575384 1.632557 0.101853 H 13.886278 2.759703 2.306920 0.124394 H 11.947131 3.898691 1.720053 0.116808 H 16.518238 8.073756 21.167749 0.104461 H 17.069023 5.407459 14.168030 0.111477 H 17.356471 7.677103 14.101874 0.129178 H 18.243722 7.661705 17.998669 0.135865 H 17.960851 5.375581 18.064825 0.117050 H 14.973443 11.061655 13.576895 0.111163 H 15.753090 9.399470 14.996045 0.128082 H 19.345623 11.164879 15.104882 0.128063 H 18.534883 12.859497 13.717743 0.117434 H 14.219552 13.496148 18.739188 0.135754 H 11.941437 13.820453 18.504441 0.108987 H 12.381797 14.216683 14.554295 0.110875 H 14.636886 13.813441 14.739958 0.138180 H 19.748546 12.148965 18.502307 0.110635 H 18.416449 13.639983 17.347780 0.126904 H 15.232855 11.283089 18.037082 0.124063 H 16.586134 9.825138 19.212949 0.105580 H 12.637286 1.465898 9.037747 0.101853 H 14.218677 2.973737 8.363384 0.124395 H 13.984223 5.210390 8.950251 0.116808 H 10.590345 4.256740 10.843163 0.104461 H 10.836826 12.561334 3.497726 0.111477 H 13.021975 11.883815 3.431570 0.129178 H 13.375110 12.697907 7.328365 0.135865 H 11.176852 13.386413 7.394521 0.117049 H 15.117026 8.313832 2.906591 0.111163 H 13.926460 9.711423 4.325741 0.128081 H 17.020249 12.251389 4.434578 0.128063 H 18.227475 10.812072 3.047439 0.117434 H 17.021331 6.620100 8.068884 0.135754 H 16.373860 4.411987 7.834137 0.108987 H 16.916799 4.648911 3.883991 0.110875 H 17.482880 6.868726 4.069654 0.138180 H 18.082858 12.210971 7.832003 0.110635 H 18.888991 10.381281 6.677476 0.126904 H 15.425959 8.458360 7.366778 0.124063 H 14.658694 10.293650 8.542645 0.105579 H 7.713194 11.637935 19.708051 0.101852 H 9.740271 12.453616 19.033688 0.124394 H 11.679418 11.314628 19.620555 0.116808 H 7.108311 7.139563 0.172859 0.104460 H 6.557526 9.805860 7.172578 0.111477 H 6.270078 7.536216 7.238734 0.129178 H 5.382827 7.551614 3.341939 0.135865 H 5.665698 9.837738 3.275783 0.117050 H 8.653106 4.151664 7.763713 0.111163 H 7.873459 5.813849 6.344563 0.128081 H 4.280926 4.048440 6.235726 0.128063 H 5.091666 2.353822 7.622865 0.117434 H 9.406997 1.717171 2.601420 0.135754 H 11.685112 1.392866 2.836167 0.108987 H 11.244752 0.996636 6.786313 0.110875 H 8.989663 1.399878 6.600650 0.138180 H 3.878003 3.064354 2.838301 0.110635 H 5.210100 1.573336 3.992828 0.126904 H 8.393694 3.930230 3.303526 0.124063 H 7.040415 5.388181 2.127659 0.105579 H 10.989263 13.747421 12.302861 0.101852 H 9.407872 12.239582 12.977224 0.124394 H 9.642326 10.002929 12.390357 0.116808 H 13.036204 10.956579 10.497445 0.104460 C 12.868839 2.199760 15.878693 -0.067024 C 12.281699 2.633759 17.065231 -0.080836 C 10.976056 3.030567 17.111540 -0.232257 C 10.213240 2.982327 15.964482 0.290857 C 10.768333 2.541292 14.785413 -0.206268 C 12.086141 2.140660 14.743372 -0.075276 C 14.304111 1.734888 15.878693 0.626182 C 6.844442 5.769824 18.537519 -0.042743 C 8.124302 6.109417 18.133115 -0.087953 C 8.837797 5.273039 17.277356 -0.233806 C 8.262289 4.104001 16.823015 0.284494 C 6.988456 3.753912 17.204798 -0.212342 C 6.271748 4.615420 18.054581 -0.078815 C 6.118521 6.662894 19.497846 0.596755 C 6.335220 8.254234 15.267071 0.285587 C 6.646150 8.988696 14.114678 -0.222810 C 7.015904 10.308886 14.259367 -0.081435 C 7.041748 10.914370 15.494775 -0.071248 C 6.702613 10.161552 16.618145 -0.074979 C 6.358683 8.838563 16.512295 -0.191734 C 7.404637 12.371765 15.627727 0.626189 C 7.320467 3.782553 13.017771 -0.050757 C 6.071772 3.762014 13.592900 -0.077582 C 5.590366 4.848859 14.291805 -0.210023 C 6.401082 5.967304 14.430519 0.281123 C 7.662052 6.002159 13.875663 -0.235659 C 8.116525 4.905743 13.171423 -0.076796 C 7.823736 2.592640 12.244601 0.594871 C 11.688446 6.187737 0.315841 0.249802 C 15.141574 4.034254 1.393542 0.105475 C 13.932170 3.541091 1.805415 -0.110935 C 12.781431 4.222202 1.463966 -0.063827 C 12.883312 5.400991 0.726221 -0.022552 C 14.142990 5.818315 0.335688 0.061493 C 17.447974 5.148300 16.132219 -0.067024 C 17.295841 5.862403 14.945681 -0.080836 C 17.474890 7.215216 14.899372 -0.232257 C 17.834467 7.889694 16.046430 0.290857 C 18.006265 7.201853 17.225499 -0.206268 C 17.825664 5.836384 17.267540 -0.075276 C 17.277245 3.649312 16.132219 0.626182 C 16.690874 12.110017 13.473393 -0.042743 C 15.852102 11.085408 13.877797 -0.087954 C 16.318259 10.089766 14.733556 -0.233806 C 17.620659 10.129928 15.187897 0.284494 C 18.466492 11.144708 14.806114 -0.212342 C 17.978787 12.153673 13.956331 -0.078815 C 16.178249 13.140431 12.513066 0.596755 C 14.639879 13.601668 16.743841 0.285587 C 13.842586 13.622537 17.896234 -0.222810 C 12.487726 13.832235 17.751545 -0.081435 C 11.925821 14.059263 16.516137 -0.071248 C 12.751496 14.056475 15.392767 -0.074979 C 14.098219 13.822110 15.498617 -0.191733 C 10.448895 14.331986 16.383185 0.626189 C 18.303028 10.854310 18.993141 -0.050757 C 18.838449 11.982576 18.418012 -0.077582 C 18.048236 12.870578 17.719107 -0.210023 C 16.694562 12.595356 17.580393 0.281124 C 16.141029 11.461838 18.135249 -0.235659 C 16.951101 10.594395 18.839489 -0.076797 C 19.178024 9.903754 19.766311 0.594871 C 12.007405 6.393118 10.354463 0.249802 C 12.538918 2.358383 9.276762 0.105475 C 13.488339 3.255305 8.864889 -0.110935 C 13.344468 4.584746 9.206338 -0.063827 C 12.229183 4.979792 9.944083 -0.022552 C 11.327999 4.005720 10.334616 0.061493 C 10.757710 13.013559 5.461915 -0.067024 C 11.344850 12.579560 4.275377 -0.080836 C 12.650493 12.182752 4.229068 -0.232257 C 13.413309 12.230992 5.376126 0.290857 C 12.858216 12.672027 6.555195 -0.206268 C 11.540408 13.072659 6.597236 -0.075277 C 9.322438 13.478431 5.461915 0.626182 C 16.782107 9.443495 2.803089 -0.042743 C 15.502247 9.103902 3.207493 -0.087953 C 14.788752 9.940280 4.063252 -0.233806 C 15.364260 11.109318 4.517593 0.284494 C 16.638093 11.459407 4.135810 -0.212342 C 17.354801 10.597899 3.286027 -0.078815 C 17.508028 8.550425 1.842762 0.596755 C 17.291329 6.959085 6.073537 0.285587 C 16.980399 6.224623 7.225930 -0.222810 C 16.610645 4.904433 7.081241 -0.081435 C 16.584801 4.298949 5.845833 -0.071248 C 16.923936 5.051767 4.722463 -0.074979 C 17.267866 6.374756 4.828313 -0.191733 C 16.221912 2.841554 5.712881 0.626189 C 16.306082 11.430766 8.322837 -0.050757 C 17.554777 11.451305 7.747708 -0.077582 C 18.036183 10.364460 7.048803 -0.210023 C 17.225467 9.246015 6.910089 0.281124 C 15.964497 9.211160 7.464945 -0.235659 C 15.510024 10.307576 8.169185 -0.076797 C 15.802813 12.620679 9.096007 0.594871 C 11.938103 9.025582 21.024767 0.249794 C 8.484975 11.179065 19.947066 0.105476 C 9.694379 11.672228 19.535193 -0.110935 C 10.845118 10.991117 19.876642 -0.063828 C 10.743237 9.812328 20.614387 -0.022553 C 9.483559 9.395004 21.004920 0.061493 C 6.178575 10.065019 5.208389 -0.067023 C 6.330708 9.350916 6.394927 -0.080836 C 6.151659 7.998103 6.441236 -0.232257 C 5.792082 7.323625 5.294178 0.290857 C 5.620284 8.011466 4.115109 -0.206268 C 5.800885 9.376935 4.073068 -0.075277 C 6.349304 11.564007 5.208389 0.626182 C 6.935675 3.103302 7.867215 -0.042743 C 7.774447 4.127911 7.462811 -0.087954 C 7.308290 5.123553 6.607052 -0.233806 C 6.005890 5.083391 6.152711 0.284494 C 5.160057 4.068611 6.534494 -0.212342 C 5.647762 3.059646 7.384277 -0.078815 C 7.448300 2.072888 8.827542 0.596755 C 8.986670 1.611651 4.596767 0.285587 C 9.783963 1.590782 3.444374 -0.222810 C 11.138823 1.381084 3.589063 -0.081435 C 11.700728 1.154056 4.824471 -0.071248 C 10.875053 1.156844 5.947841 -0.074979 C 9.528330 1.391209 5.841991 -0.191733 C 13.177654 0.881333 4.957423 0.626189 C 5.323521 4.359009 2.347467 -0.050757 C 4.788100 3.230743 2.922596 -0.077582 C 5.578313 2.342741 3.621501 -0.210023 C 6.931987 2.617963 3.760215 0.281124 C 7.485520 3.751481 3.205359 -0.235659 C 6.675448 4.618924 2.501119 -0.076797 C 4.448525 5.309565 1.574297 0.594871 C 11.619144 8.820201 10.986145 0.249795 C 11.087631 12.854936 12.063846 0.105476 C 10.138210 11.958014 12.475719 -0.110935 C 10.282081 10.628573 12.134270 -0.063828 C 11.397366 10.233527 11.396525 -0.022553 C 12.298550 11.207599 11.005992 0.061493 N 10.511827 5.813793 0.834845 -0.138439 N 14.165198 8.691737 20.834836 -0.123281 N 15.261565 5.143108 0.663266 -0.172613 N 12.834727 7.309527 9.835459 -0.138439 N 11.001470 6.654588 11.176076 -0.123281 N 11.479805 2.708004 10.007038 -0.172613 N 13.114722 9.399526 20.505763 -0.138402 N 9.461351 6.521582 0.505772 -0.123244 N 8.364984 10.070211 20.677342 -0.172613 N 10.791822 7.903792 11.505149 -0.138402 N 12.625079 8.558731 10.164532 -0.123244 N 12.146744 12.505315 11.333570 -0.172613 O 8.866448 3.254531 15.917106 -0.220042 O 14.844761 1.495728 14.772822 -0.578150 O 14.862362 1.640721 17.008038 -0.586451 O 4.997453 6.258667 19.964352 -0.561502 O 6.659889 7.737874 19.817742 -0.576890 O 5.860806 6.957766 15.238688 -0.221249 O 7.704585 12.968410 14.551520 -0.579401 O 7.389589 12.891276 16.772011 -0.589640 O 7.000383 1.647120 12.030981 -0.556669 O 9.023814 2.605770 11.843824 -0.559437 O 18.143978 9.228404 16.093806 -0.220042 O 17.271242 3.058158 17.238090 -0.578150 O 17.131962 3.102134 15.002874 -0.586451 O 17.010152 13.993737 12.046560 -0.561502 O 14.975603 13.092426 12.193170 -0.576890 O 16.016454 13.497066 16.772224 -0.221249 O 9.781610 14.305822 17.459392 -0.579402 O 9.982178 14.560664 15.238901 -0.589640 O 20.379502 10.262038 19.979931 -0.556669 O 18.669467 8.816681 20.167088 -0.559438 O 14.760101 11.958788 5.423502 -0.220042 O 8.781788 13.717591 6.567786 -0.578150 O 8.764187 13.572598 4.332570 -0.586451 O 18.629096 8.954652 1.376256 -0.561502 O 16.966660 7.475445 1.522866 -0.576891 O 17.765743 8.255553 6.101920 -0.221249 O 15.921964 2.244909 6.789088 -0.579402 O 16.236960 2.322043 4.568597 -0.589640 O 16.626166 13.566199 9.309627 -0.556669 O 14.602735 12.607549 9.496784 -0.559437 O 5.482571 5.984915 5.246802 -0.220042 O 6.355307 12.155161 4.102518 -0.578150 O 6.494587 12.111185 6.337734 -0.586451 O 6.616397 1.219582 9.294048 -0.561502 O 8.650946 2.120893 9.147438 -0.576890 O 7.610095 1.716253 4.568384 -0.221249 O 13.844939 0.907497 3.881216 -0.579401 O 13.644371 0.652655 6.101707 -0.589640 O 3.247047 4.951281 1.360677 -0.556669 O 4.957082 6.396638 1.173520 -0.559437 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 Zn 1.792163 1.185071 14.542984 1.031697 75.102882 0.13127348E+04 0.38263453E+05 14.840166 12.033069 0.344364 2.017958 0.997176 41.739853 109.360371 0.508033 0.413625 -1.133401 0.026428 0.025704 -0.203701 0.207011 0.001855 -0.034022 -0.035202 0.028336 0.423805 -0.090526 -0.061612 0.152138 18.296394 21.895554 1.601421 0.386044 23.322989 1.368615 9.670640 0.000002 2 Zn 17.072024 5.946751 0.130178 0.850063 105.220707 0.19378423E+04 0.62297326E+05 18.610788 14.767473 0.287826 1.943868 0.996921 47.214306 130.166361 0.451471 0.422012 -1.127056 -0.003395 -0.002010 0.000397 0.003965 -0.066978 0.029131 0.005727 -0.065166 0.110126 -0.098554 0.036826 0.061728 23.810796 24.932382 -2.975736 -1.672111 18.188805 1.033026 28.311201 0.000002 3 Zn 22.955348 14.812211 17.467928 1.031699 75.102843 0.13127340E+04 0.38263423E+05 14.840157 12.033061 0.344368 2.017959 0.997176 41.739859 109.360357 0.508033 0.413625 -1.133401 -0.034336 -0.013423 0.203700 0.207010 0.011894 -0.046125 -0.016406 -0.015837 0.423802 -0.090525 -0.061612 0.152137 18.296382 24.285108 0.515229 1.405686 20.933405 -0.214907 9.670634 0.000002 4 Zn 9.999012 1.392384 10.540126 0.850061 105.220726 0.19378433E+04 0.62297369E+05 18.610801 14.767485 0.287823 1.943867 0.996921 47.214317 130.166447 0.451470 0.422013 -1.127056 0.003234 0.002259 -0.000397 0.003965 -0.068588 0.017269 0.024150 -0.058078 0.110126 -0.098554 0.036826 0.061728 23.810810 17.101553 0.583806 0.248491 26.019663 -1.949707 28.311214 0.000002 5 Zn 21.834386 14.028248 6.797624 1.031698 75.102867 0.13127344E+04 0.38263436E+05 14.840162 12.033065 0.344366 2.017959 0.997176 41.739856 109.360364 0.508033 0.413625 -1.133401 -0.026428 -0.025704 0.203701 0.207010 0.001855 -0.034022 -0.035202 0.028335 0.423804 -0.090525 -0.061612 0.152137 18.296389 21.895549 1.601421 0.386044 23.322983 1.368615 9.670637 0.000002 6 Zn 6.554525 9.266568 21.210430 0.850062 105.220718 0.19378425E+04 0.62297336E+05 18.610792 14.767476 0.287826 1.943868 0.996921 47.214310 130.166384 0.451471 0.422013 -1.127056 0.003395 0.002010 -0.000397 0.003965 -0.066978 0.029131 0.005727 -0.065166 0.110126 -0.098554 0.036826 0.061728 23.810801 24.932392 -2.975737 -1.672112 18.188806 1.033028 28.311206 0.000002 7 Zn 0.671201 0.401108 3.872680 1.031698 75.102840 0.13127341E+04 0.38263426E+05 14.840159 12.033064 0.344366 2.017959 0.997176 41.739849 109.360342 0.508033 0.413625 -1.133401 0.034336 0.013423 -0.203701 0.207010 0.011894 -0.046125 -0.016406 -0.015837 0.423804 -0.090525 -0.061612 0.152137 18.296384 24.285110 0.515230 1.405686 20.933407 -0.214907 9.670636 0.000002 8 Zn 13.627537 13.820935 10.800482 0.850061 105.220715 0.19378430E+04 0.62297359E+05 18.610798 14.767483 0.287823 1.943867 0.996921 47.214313 130.166427 0.451471 0.422013 -1.127056 -0.003234 -0.002259 0.000397 0.003965 -0.068588 0.017269 0.024150 -0.058078 0.110126 -0.098554 0.036826 0.061728 23.810808 17.101550 0.583808 0.248492 26.019665 -1.949707 28.311209 0.000002 9 H 12.789723 2.651985 17.842882 0.111477 1.118198 0.81751981E+01 0.79189026E+02 1.657861 1.579873 -0.904724 2.447384 0.998849 3.246694 8.490136 0.552284 1.144925 -0.742783 0.019499 0.000486 0.035430 0.040444 -0.002213 0.002525 0.005848 0.012708 0.046931 -0.015775 -0.001210 0.016984 1.670802 1.801470 -0.030579 0.366607 1.379897 0.054100 1.831040 -0.000002 10 H 10.604574 3.329504 17.909038 0.129178 1.086763 0.80160246E+01 0.77622788E+02 1.659341 1.589711 -0.973721 2.422108 0.998600 3.239264 8.597630 0.535017 1.182248 -0.733467 -0.008251 0.007981 0.033486 0.035399 -0.001193 0.003692 0.005065 0.014164 0.044741 -0.015600 -0.000869 0.016469 1.674409 1.647419 -0.258219 -0.280655 1.515227 0.276060 1.860580 -0.000002 11 H 10.251439 2.515412 14.012243 0.135865 0.917520 0.63808737E+01 0.60383711E+02 1.675006 1.563007 -1.273325 2.288505 0.994725 3.672178 10.768038 0.450810 1.435730 -0.675321 -0.016227 -0.003948 -0.028918 0.033394 -0.002365 -0.000815 0.002371 0.015237 0.009360 -0.009918 0.003104 0.006815 1.742206 1.729272 -0.064881 0.452779 1.380768 0.018041 2.116577 -0.000002 12 H 12.449697 1.826906 13.946087 0.117049 1.110980 0.82670164E+01 0.81745330E+02 1.762203 1.675046 -1.068704 2.375195 0.996878 3.518890 9.854129 0.486694 1.272729 -0.710620 0.013134 -0.014498 -0.035167 0.040242 -0.006660 -0.002767 0.003275 0.008959 0.037607 -0.014391 0.000463 0.013928 1.789858 1.725178 -0.124567 -0.214555 1.554742 0.238901 2.089653 -0.000002 13 H 8.509523 6.899487 18.434017 0.111163 1.071930 0.78456580E+01 0.76071975E+02 1.679048 1.599364 -0.957585 2.420539 0.998576 3.380123 9.175129 0.516671 1.222634 -0.722497 0.017200 0.034144 0.010867 0.039746 0.012037 -0.003738 0.005901 0.002694 -0.024911 -0.015046 -0.001276 0.016322 1.704391 1.511771 0.196251 0.073316 2.036367 0.378661 1.565036 -0.000001 14 H 9.700089 5.501896 17.014867 0.128081 1.103407 0.83547040E+01 0.81633996E+02 1.668911 1.618810 -1.000583 2.409988 0.998330 3.247909 8.621565 0.532935 1.176229 -0.735391 0.031402 0.014920 -0.008347 0.035754 0.011529 -0.005747 0.007794 0.002895 -0.022151 -0.017317 0.001967 0.015349 1.661256 2.059834 0.026602 -0.239985 1.497112 0.038168 1.426822 -0.000002 15 H 6.606300 2.961930 16.906030 0.128063 0.933450 0.66456085E+01 0.63312695E+02 1.669525 1.576289 -1.274847 2.282639 0.994517 3.683447 10.716051 0.458545 1.402065 -0.681685 -0.016198 -0.026226 -0.010640 0.032610 0.003013 -0.005833 0.007899 0.010704 -0.023713 -0.014951 0.003821 0.011130 1.723900 1.515258 0.274460 0.060719 2.229510 0.300911 1.426931 -0.000002 16 H 5.399074 4.401247 18.293169 0.117434 1.106349 0.82989815E+01 0.82171018E+02 1.766145 1.686327 -0.990623 2.414496 0.997970 3.474938 9.749323 0.481418 1.284962 -0.708660 -0.037695 -0.009944 0.007684 0.039734 0.009980 -0.004126 0.004471 0.007159 -0.029221 -0.014105 -0.001394 0.015500 1.789206 2.264776 0.089007 -0.224978 1.566567 0.073482 1.536274 -0.000002 17 H 6.605218 8.593219 13.271724 0.135754 1.096702 0.81033731E+01 0.78703821E+02 1.677951 1.606742 -0.925494 2.452604 0.998851 3.189176 8.485215 0.527859 1.194697 -0.731342 -0.003539 -0.010780 -0.035253 0.037034 0.008134 -0.001259 -0.000061 -0.015106 0.044453 -0.018547 0.003663 0.014884 1.689007 1.357513 0.003818 -0.002997 1.715208 0.321673 1.994300 -0.000002 18 H 7.252689 10.801332 13.506471 0.108987 1.151321 0.82824022E+01 0.80982916E+02 1.734288 1.622154 -0.843267 2.476574 0.999042 3.327873 8.919706 0.525787 1.191404 -0.730946 0.008547 0.019442 -0.033777 0.039899 0.004812 -0.003975 -0.001098 -0.007384 0.045093 -0.013915 -0.001875 0.015790 1.783910 1.595437 0.233964 -0.300485 1.795418 -0.356874 1.960876 -0.000002 19 H 6.709750 10.564408 17.456617 0.110875 0.968076 0.69612476E+01 0.67041846E+02 1.702578 1.607401 -1.246246 2.288285 0.994336 3.769927 10.999416 0.456935 1.391851 -0.683460 -0.004099 0.013116 0.034871 0.037481 0.002172 -0.000404 0.000988 -0.013336 0.027678 -0.011641 0.002280 0.009360 1.752700 1.433619 0.053708 0.018943 1.659817 0.312116 2.164663 -0.000001 20 H 6.143669 8.344593 17.270954 0.138180 0.855046 0.59975453E+01 0.55983482E+02 1.610521 1.526225 -1.267460 2.299379 0.994137 3.620590 10.605759 0.450531 1.456448 -0.671710 -0.010672 -0.014007 0.031437 0.036033 0.005358 -0.006274 -0.001045 -0.008675 0.018570 -0.011594 0.001810 0.009784 1.657187 1.342012 0.065924 -0.129188 1.658927 -0.361587 1.970622 -0.000002 21 H 5.543691 3.002348 13.508605 0.110635 1.132454 0.83146921E+01 0.82401238E+02 1.791861 1.683985 -1.027041 2.389357 0.997481 3.549952 9.978424 0.483233 1.278974 -0.709181 -0.022628 -0.030189 -0.001253 0.037749 0.008453 -0.003186 0.002164 0.007288 -0.028006 -0.011296 -0.002673 0.013969 1.848513 1.737819 0.370898 -0.026834 2.294762 0.150994 1.512958 -0.000002 22 H 4.737558 4.832038 14.663132 0.126904 0.956587 0.67508577E+01 0.64430116E+02 1.682362 1.577005 -1.233706 2.299163 0.995044 3.673580 10.622139 0.464556 1.381460 -0.685683 -0.030073 -0.005494 0.012614 0.033071 0.006270 -0.004113 0.004702 -0.004067 -0.023195 -0.011874 0.001293 0.010581 1.732506 2.260069 -0.061867 -0.394023 1.468634 0.072769 1.468814 -0.000002 23 H 8.200590 6.754959 13.973830 0.124063 1.230408 0.95172317E+01 0.97576652E+02 1.903104 1.810735 -1.118117 2.350967 0.996975 3.611534 10.331694 0.462424 1.291905 -0.707266 0.026026 0.021594 0.001730 0.033862 0.005559 -0.004666 0.006267 0.011601 -0.029570 -0.014856 0.001690 0.013166 1.927063 1.783008 0.335564 -0.047487 2.453059 0.146796 1.545123 -0.000002 24 H 8.967855 4.919669 12.797963 0.105579 1.157816 0.85502628E+01 0.85989692E+02 1.862044 1.739296 -1.285579 2.264365 0.994194 3.806217 11.052294 0.459029 1.326780 -0.697311 0.034128 0.000044 -0.011336 0.035961 0.001701 -0.000950 0.008833 0.008736 -0.017933 -0.012964 0.005198 0.007766 1.909977 2.278884 -0.047394 -0.511308 1.648117 0.069337 1.802932 -0.000002 25 H 15.913355 3.575384 1.632557 0.101853 1.224946 0.86607815E+01 0.86012326E+02 1.840661 1.682439 -0.954284 2.427469 0.998252 3.421318 9.376055 0.503210 1.225612 -0.722596 0.039091 -0.023469 0.012922 0.047391 -0.008694 -0.000091 -0.010139 -0.001601 -0.030601 -0.015927 -0.000211 0.016138 1.927142 2.433094 -0.366758 0.290748 1.700222 -0.202900 1.648111 -0.000002 26 H 13.886278 2.759703 2.306920 0.124394 1.052305 0.69674573E+01 0.65989693E+02 1.689295 1.524809 -1.085431 2.367167 0.997149 3.436283 9.407533 0.516793 1.251375 -0.713868 -0.003634 -0.028332 0.020887 0.035386 -0.002911 -0.001141 -0.005889 0.007930 -0.029321 -0.012614 0.002773 0.009841 1.791577 1.461016 0.132816 -0.070074 2.160462 -0.654154 1.753252 -0.000002 27 H 11.947131 3.898691 1.720053 0.116808 1.182711 0.84876694E+01 0.84155476E+02 1.802371 1.668267 -1.265116 2.282627 0.994897 3.553272 9.838814 0.502387 1.229628 -0.719545 -0.030529 -0.019309 0.012035 0.038074 0.013587 -0.002438 -0.002762 -0.004471 -0.001966 -0.013442 -0.001523 0.014966 1.862372 2.364681 0.334847 -0.277889 1.685624 -0.262629 1.536810 -0.000002 28 H 16.518238 8.073756 21.167749 0.104461 1.204692 0.87146795E+01 0.88047103E+02 1.900883 1.744356 -1.522098 2.150896 0.993126 3.908658 11.369782 0.463012 1.309333 -0.699737 0.008489 0.036250 -0.022396 0.043448 0.005150 -0.003425 -0.000366 -0.019207 0.002189 -0.012081 0.001400 0.010682 1.973731 1.829455 0.141560 -0.132791 2.169533 -0.577966 1.922206 -0.000002 29 H 17.069023 5.407459 14.168030 0.111477 1.118199 0.81752078E+01 0.79189153E+02 1.657863 1.579874 -0.904724 2.447384 0.998849 3.246695 8.490144 0.552283 1.144926 -0.742783 -0.008511 -0.017550 -0.035430 0.040444 0.003332 0.006369 -0.000121 -0.011691 0.046931 -0.015775 -0.001210 0.016984 1.670805 1.429049 0.138708 0.200957 1.752322 0.311359 1.831043 -0.000002 30 H 17.356471 7.677103 14.101874 0.129178 1.086763 0.80160299E+01 0.77622852E+02 1.659341 1.589711 -0.973722 2.422108 0.998600 3.239265 8.597633 0.535017 1.182247 -0.733467 -0.003851 0.010814 -0.033486 0.035399 0.004552 0.006139 0.001265 -0.011111 0.044741 -0.015600 -0.000869 0.016469 1.674409 1.343313 -0.119986 0.135178 1.819334 -0.369734 1.860580 -0.000002 31 H 18.243722 7.661705 17.998669 0.135865 0.917520 0.63808711E+01 0.60383680E+02 1.675006 1.563006 -1.273325 2.288505 0.994725 3.672177 10.768035 0.450810 1.435730 -0.675321 0.010309 0.013138 0.028918 0.033394 0.004185 0.001822 -0.001723 -0.013583 0.009360 -0.009918 0.003104 0.006815 1.742206 1.391562 0.088627 0.203788 1.718478 0.404727 2.116577 -0.000003 32 H 17.960851 5.375581 18.064825 0.117050 1.110980 0.82670129E+01 0.81745289E+02 1.762202 1.675046 -1.068703 2.375195 0.996878 3.518889 9.854126 0.486694 1.272729 -0.710620 0.007764 -0.017956 0.035167 0.040242 -0.001004 0.001836 -0.003874 -0.015926 0.037607 -0.014391 0.000463 0.013928 1.789858 1.490074 -0.017699 0.128701 1.789846 -0.294183 2.089653 -0.000002 33 H 14.973443 11.061655 13.576895 0.111163 1.071930 0.78456578E+01 0.76071979E+02 1.679048 1.599364 -0.957586 2.420539 0.998576 3.380123 9.175132 0.516671 1.222634 -0.722497 -0.038200 -0.001529 -0.010867 0.039746 0.008930 0.003825 -0.005845 0.016366 -0.024911 -0.015046 -0.001276 0.016322 1.704392 2.094399 -0.068584 0.375058 1.453741 -0.089949 1.565036 -0.000001 34 H 15.753090 9.399470 14.996045 0.128082 1.103407 0.83547042E+01 0.81633998E+02 1.668911 1.618810 -1.000582 2.409989 0.998330 3.247908 8.621562 0.532935 1.176229 -0.735391 -0.026577 -0.022413 0.008347 0.035754 0.008671 0.004717 -0.008457 0.015469 -0.022151 -0.017317 0.001967 0.015349 1.661255 1.613515 0.229479 -0.064562 1.943430 -0.234268 1.426821 -0.000002 35 H 19.345623 11.164879 15.104882 0.128063 0.933450 0.66456054E+01 0.63312663E+02 1.669525 1.576289 -1.274847 2.282639 0.994517 3.683447 10.716053 0.458545 1.402066 -0.681685 0.030578 0.003894 0.010640 0.032609 0.006014 0.004777 -0.008579 -0.002498 -0.023713 -0.014951 0.003821 0.011130 1.723900 2.313990 -0.088607 0.299064 1.430778 -0.069243 1.426931 -0.000002 36 H 18.534883 12.859497 13.717743 0.117434 1.106350 0.82989839E+01 0.82171050E+02 1.766145 1.686328 -0.990624 2.414496 0.997970 3.474938 9.749324 0.481417 1.284962 -0.708660 0.024651 0.030201 -0.007684 0.039735 0.009259 0.002363 -0.005606 0.010331 -0.029221 -0.014105 -0.001394 0.015500 1.789207 1.753189 0.321552 -0.026203 2.078156 -0.235219 1.536275 -0.000002 37 H 14.219552 13.496148 18.739188 0.135754 1.096701 0.81033662E+01 0.78703740E+02 1.677951 1.606742 -0.925493 2.452604 0.998851 3.189174 8.485210 0.527859 1.194698 -0.731341 0.011279 -0.001239 0.035253 0.037034 -0.000342 -0.000576 -0.001120 0.022189 0.044453 -0.018547 0.003663 0.014884 1.689007 1.656834 -0.132239 0.291599 1.415887 -0.135839 1.994300 -0.000002 38 H 11.941437 13.820453 18.504441 0.108987 1.151316 0.82823586E+01 0.80982389E+02 1.734283 1.622150 -0.843266 2.476574 0.999042 3.327870 8.919695 0.525787 1.191405 -0.730946 -0.021236 0.000264 0.033777 0.039899 0.000382 -0.002645 -0.003164 0.012106 0.045093 -0.013915 -0.001875 0.015790 1.783906 1.937445 0.078500 -0.449227 1.453402 -0.125873 1.960870 -0.000002 39 H 12.381797 14.216683 14.554295 0.110875 0.968077 0.69612520E+01 0.67041898E+02 1.702578 1.607401 -1.246246 2.288285 0.994336 3.769928 10.999419 0.456935 1.391850 -0.683460 -0.010244 0.009160 -0.034871 0.037481 -0.003596 0.000733 -0.000776 0.012042 0.027678 -0.011641 0.002280 0.009360 1.752700 1.661548 -0.049898 0.291978 1.431888 -0.111912 2.164663 -0.000001 40 H 14.636886 13.813441 14.739958 0.138180 0.855046 0.59975450E+01 0.55983478E+02 1.610521 1.526225 -1.267460 2.299379 0.994137 3.620590 10.605759 0.450531 1.456448 -0.671710 0.017168 0.003919 -0.031437 0.036033 0.000255 -0.003548 -0.005279 0.013778 0.018570 -0.011594 0.001810 0.009784 1.657187 1.654328 -0.076041 -0.382635 1.346611 0.032021 1.970622 -0.000002 41 H 19.748546 12.148965 18.502307 0.110635 1.132455 0.83146992E+01 0.82401322E+02 1.791861 1.683985 -1.027042 2.389356 0.997481 3.549954 9.978429 0.483234 1.278973 -0.709181 0.036847 0.008107 0.001253 0.037749 0.008304 0.000652 -0.003796 0.007946 -0.028006 -0.011296 -0.002673 0.013969 1.848513 2.478840 0.034065 0.126355 1.553742 -0.086912 1.512958 -0.000002 42 H 18.416449 13.639983 17.347780 0.126904 0.956587 0.67508549E+01 0.64430085E+02 1.682362 1.577005 -1.233706 2.299164 0.995044 3.673579 10.622137 0.464556 1.381460 -0.685683 0.017446 0.025104 -0.012614 0.033071 0.002590 0.002578 -0.005690 0.012122 -0.023195 -0.011874 0.001293 0.010581 1.732506 1.557545 0.257468 -0.096804 2.171158 -0.388816 1.468814 -0.000002 43 H 15.232855 11.283089 18.037082 0.124063 1.230407 0.95172238E+01 0.97576553E+02 1.903104 1.810735 -1.118116 2.350967 0.996975 3.611532 10.331688 0.462424 1.291905 -0.707266 -0.030428 -0.014757 -0.001730 0.033862 0.008025 0.003774 -0.006841 0.000748 -0.029570 -0.014856 0.001690 0.013166 1.927063 2.591145 -0.031779 0.113987 1.644921 -0.103976 1.545122 -0.000002 44 H 16.586134 9.825138 19.212949 0.105580 1.157816 0.85502642E+01 0.85989714E+02 1.862044 1.739296 -1.285579 2.264365 0.994194 3.806217 11.052297 0.459029 1.326780 -0.697311 -0.014163 -0.031051 0.011336 0.035961 0.004410 0.007649 -0.004520 -0.003180 -0.017933 -0.012964 0.005199 0.007766 1.909978 1.720421 0.206459 -0.148463 2.206581 -0.494169 1.802932 -0.000002 45 H 12.637286 1.465898 9.037747 0.101853 1.224945 0.86607734E+01 0.86012229E+02 1.840660 1.682438 -0.954284 2.427469 0.998252 3.421318 9.376055 0.503210 1.225612 -0.722596 0.005189 -0.045299 -0.012922 0.047391 -0.006320 -0.009268 0.004112 -0.012048 -0.030601 -0.015927 -0.000211 0.016138 1.927142 1.549390 0.034934 -0.064399 2.583925 0.348648 1.648110 -0.000002 46 H 14.218677 2.973737 8.363384 0.124395 1.052304 0.69674548E+01 0.65989662E+02 1.689294 1.524808 -1.085431 2.367168 0.997149 3.436282 9.407529 0.516793 1.251375 -0.713869 0.027296 -0.008416 -0.020887 0.035386 0.001073 -0.005833 0.001398 -0.009601 -0.029322 -0.012614 0.002773 0.009841 1.791576 2.140757 -0.176164 -0.624515 1.480719 0.206903 1.753251 -0.000002 47 H 13.984223 5.210390 8.950251 0.116808 1.182711 0.84876699E+01 0.84155477E+02 1.802370 1.668267 -1.265115 2.282627 0.994897 3.553271 9.838809 0.502387 1.229628 -0.719545 0.030211 0.019802 -0.012035 0.038074 0.007249 -0.003523 -0.001076 0.023413 -0.001966 -0.013442 -0.001523 0.014966 1.862371 2.054190 0.475982 -0.354081 1.996115 -0.144301 1.536809 -0.000002 48 H 10.590345 4.256740 10.843163 0.104461 1.204692 0.87146791E+01 0.88047099E+02 1.900883 1.744356 -1.522098 2.150896 0.993126 3.908657 11.369779 0.463012 1.309333 -0.699737 -0.036513 0.007273 0.022396 0.043448 -0.003850 -0.001751 -0.002966 0.020389 0.002189 -0.012081 0.001400 0.010682 1.973731 2.217954 -0.035036 -0.581109 1.781034 0.118281 1.922206 -0.000002 49 H 10.836826 12.561334 3.497726 0.111477 1.118197 0.81751947E+01 0.79188987E+02 1.657861 1.579873 -0.904723 2.447384 0.998849 3.246693 8.490134 0.552284 1.144926 -0.742783 -0.019499 -0.000486 -0.035430 0.040444 -0.002213 0.002525 0.005848 0.012708 0.046931 -0.015775 -0.001210 0.016984 1.670802 1.801470 -0.030579 0.366607 1.379897 0.054100 1.831040 -0.000001 50 H 13.021975 11.883815 3.431570 0.129178 1.086762 0.80160223E+01 0.77622754E+02 1.659340 1.589710 -0.973721 2.422108 0.998600 3.239264 8.597627 0.535017 1.182247 -0.733467 0.008251 -0.007981 -0.033486 0.035399 -0.001193 0.003691 0.005065 0.014165 0.044741 -0.015600 -0.000869 0.016469 1.674408 1.647418 -0.258218 -0.280654 1.515226 0.276060 1.860579 -0.000002 51 H 13.375110 12.697907 7.328365 0.135865 0.917520 0.63808713E+01 0.60383679E+02 1.675006 1.563006 -1.273324 2.288506 0.994725 3.672177 10.768033 0.450810 1.435730 -0.675321 0.016227 0.003948 0.028918 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0.998330 3.247908 8.621559 0.532935 1.176229 -0.735391 -0.031402 -0.014920 0.008346 0.035754 0.011529 -0.005747 0.007794 0.002895 -0.022151 -0.017317 0.001967 0.015349 1.661254 2.059832 0.026602 -0.239985 1.497111 0.038168 1.426821 -0.000002 55 H 17.020249 12.251389 4.434578 0.128063 0.933450 0.66456028E+01 0.63312635E+02 1.669525 1.576289 -1.274846 2.282639 0.994517 3.683446 10.716051 0.458545 1.402066 -0.681685 0.016198 0.026226 0.010640 0.032610 0.003013 -0.005833 0.007899 0.010704 -0.023714 -0.014951 0.003821 0.011130 1.723900 1.515258 0.274460 0.060719 2.229510 0.300911 1.426931 -0.000002 56 H 18.227475 10.812072 3.047439 0.117434 1.106349 0.82989810E+01 0.82171017E+02 1.766145 1.686328 -0.990624 2.414496 0.997970 3.474938 9.749325 0.481417 1.284963 -0.708660 0.037695 0.009944 -0.007684 0.039735 0.009980 -0.004126 0.004471 0.007159 -0.029221 -0.014105 -0.001394 0.015500 1.789206 2.264777 0.089007 -0.224978 1.566568 0.073482 1.536274 -0.000002 57 H 17.021331 6.620100 8.068884 0.135754 1.096701 0.81033656E+01 0.78703719E+02 1.677949 1.606741 -0.925495 2.452604 0.998851 3.189175 8.485207 0.527860 1.194696 -0.731342 0.003539 0.010781 0.035253 0.037034 0.008134 -0.001259 -0.000061 -0.015105 0.044453 -0.018547 0.003663 0.014884 1.689005 1.357512 0.003818 -0.002997 1.715206 0.321672 1.994298 -0.000002 58 H 16.373860 4.411987 7.834137 0.108987 1.151322 0.82824097E+01 0.80983003E+02 1.734289 1.622154 -0.843267 2.476573 0.999042 3.327874 8.919708 0.525787 1.191404 -0.730946 -0.008547 -0.019442 0.033777 0.039899 0.004812 -0.003975 -0.001098 -0.007384 0.045093 -0.013915 -0.001875 0.015790 1.783911 1.595437 0.233964 -0.300485 1.795419 -0.356874 1.960876 -0.000002 59 H 16.916799 4.648911 3.883991 0.110875 0.968076 0.69612476E+01 0.67041846E+02 1.702578 1.607401 -1.246246 2.288285 0.994336 3.769927 10.999416 0.456935 1.391851 -0.683460 0.004099 -0.013116 -0.034871 0.037481 0.002172 -0.000404 0.000988 -0.013336 0.027678 -0.011641 0.002280 0.009360 1.752700 1.433619 0.053708 0.018943 1.659817 0.312116 2.164663 -0.000001 60 H 17.482880 6.868726 4.069654 0.138180 0.855046 0.59975414E+01 0.55983438E+02 1.610521 1.526225 -1.267460 2.299380 0.994137 3.620589 10.605757 0.450531 1.456449 -0.671709 0.010672 0.014007 -0.031437 0.036033 0.005358 -0.006274 -0.001045 -0.008675 0.018570 -0.011594 0.001810 0.009784 1.657187 1.342012 0.065924 -0.129188 1.658927 -0.361587 1.970622 -0.000002 61 H 18.082858 12.210971 7.832003 0.110635 1.132453 0.83146865E+01 0.82401170E+02 1.791861 1.683985 -1.027040 2.389357 0.997481 3.549951 9.978421 0.483233 1.278974 -0.709181 0.022628 0.030189 0.001253 0.037749 0.008453 -0.003186 0.002164 0.007288 -0.028006 -0.011296 -0.002673 0.013969 1.848513 1.737819 0.370898 -0.026834 2.294762 0.150994 1.512957 -0.000002 62 H 18.888991 10.381281 6.677476 0.126904 0.956587 0.67508538E+01 0.64430071E+02 1.682362 1.577004 -1.233706 2.299163 0.995044 3.673579 10.622137 0.464556 1.381460 -0.685683 0.030073 0.005494 -0.012614 0.033071 0.006270 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3.421319 9.376057 0.503210 1.225612 -0.722596 -0.039091 0.023469 -0.012922 0.047391 -0.008694 -0.000091 -0.010139 -0.001601 -0.030601 -0.015927 -0.000211 0.016138 1.927143 2.433095 -0.366758 0.290748 1.700223 -0.202900 1.648111 -0.000002 66 H 9.740271 12.453616 19.033688 0.124394 1.052304 0.69674498E+01 0.65989603E+02 1.689294 1.524808 -1.085430 2.367168 0.997149 3.436281 9.407526 0.516793 1.251375 -0.713868 0.003634 0.028332 -0.020887 0.035386 -0.002911 -0.001141 -0.005889 0.007930 -0.029321 -0.012614 0.002773 0.009841 1.791576 1.461015 0.132816 -0.070073 2.160461 -0.654154 1.753251 -0.000002 67 H 11.679418 11.314628 19.620555 0.116808 1.182723 0.84877747E+01 0.84156793E+02 1.802383 1.668277 -1.265129 2.282620 0.994897 3.553291 9.838887 0.502385 1.229629 -0.719545 0.030528 0.019309 -0.012035 0.038074 0.013587 -0.002438 -0.002762 -0.004472 -0.001965 -0.013443 -0.001523 0.014966 1.862385 2.364700 0.334851 -0.277892 1.685636 -0.262632 1.536820 -0.000002 68 H 7.108311 7.139563 0.172859 0.104460 1.204702 0.87147714E+01 0.88048288E+02 1.900895 1.744367 -1.522108 2.150891 0.993126 3.908677 11.369864 0.463010 1.309335 -0.699737 -0.008489 -0.036250 0.022396 0.043447 0.005150 -0.003425 -0.000366 -0.019207 0.002190 -0.012082 0.001400 0.010682 1.973745 1.829467 0.141562 -0.132793 2.169548 -0.577972 1.922219 -0.000002 69 H 6.557526 9.805860 7.172578 0.111477 1.118198 0.81751987E+01 0.79189038E+02 1.657862 1.579873 -0.904723 2.447384 0.998849 3.246694 8.490138 0.552283 1.144926 -0.742783 0.008511 0.017550 0.035430 0.040444 0.003332 0.006369 -0.000121 -0.011691 0.046931 -0.015775 -0.001210 0.016984 1.670803 1.429048 0.138708 0.200957 1.752320 0.311359 1.831041 -0.000002 70 H 6.270078 7.536216 7.238734 0.129178 1.086763 0.80160319E+01 0.77622880E+02 1.659342 1.589712 -0.973722 2.422108 0.998600 3.239265 8.597635 0.535017 1.182248 -0.733467 0.003851 -0.010814 0.033486 0.035399 0.004552 0.006139 0.001265 -0.011111 0.044741 -0.015600 -0.000869 0.016469 1.674410 1.343313 -0.119986 0.135178 1.819334 -0.369734 1.860581 -0.000002 71 H 5.382827 7.551614 3.341939 0.135865 0.917520 0.63808728E+01 0.60383697E+02 1.675006 1.563006 -1.273324 2.288506 0.994725 3.672177 10.768033 0.450810 1.435729 -0.675321 -0.010309 -0.013138 -0.028918 0.033394 0.004185 0.001822 -0.001723 -0.013583 0.009360 -0.009918 0.003104 0.006815 1.742205 1.391562 0.088627 0.203788 1.718478 0.404727 2.116576 -0.000002 72 H 5.665698 9.837738 3.275783 0.117050 1.110980 0.82670148E+01 0.81745309E+02 1.762202 1.675046 -1.068704 2.375195 0.996878 3.518890 9.854128 0.486694 1.272729 -0.710620 -0.007764 0.017956 -0.035167 0.040242 -0.001004 0.001836 -0.003874 -0.015926 0.037607 -0.014391 0.000463 0.013928 1.789857 1.490074 -0.017699 0.128701 1.789846 -0.294183 2.089653 -0.000001 73 H 8.653106 4.151664 7.763713 0.111163 1.071930 0.78456567E+01 0.76071956E+02 1.679047 1.599363 -0.957586 2.420539 0.998576 3.380122 9.175125 0.516672 1.222633 -0.722497 0.038200 0.001529 0.010867 0.039746 0.008930 0.003825 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0.553755 2.221248 0.999120 27.517896 71.167078 0.745902 0.348453 -1.149728 -0.002638 -0.028458 -0.024522 0.037658 -0.008805 0.005647 0.063973 0.077246 -0.003309 -0.087039 0.039951 0.047088 9.203833 6.620673 2.258463 0.822467 13.549739 3.103673 7.441086 0.000019 270 O 6.616397 1.219582 9.294048 -0.561502 33.760237 0.52895974E+03 0.12665826E+05 8.300121 7.094321 0.406978 2.182072 0.997125 27.608543 72.455838 0.716910 0.356804 -1.140606 0.024962 0.006400 -0.004491 0.026158 0.035121 -0.039267 0.004400 -0.088646 0.052043 -0.080492 0.029031 0.051461 9.582241 6.719448 1.208852 0.110489 10.815155 -4.431854 11.212121 0.000019 271 O 8.650946 2.120893 9.147438 -0.576890 40.762657 0.62883276E+03 0.15742840E+05 9.494432 7.825686 0.162355 2.092481 0.996546 28.454725 76.679357 0.669911 0.365209 -1.132528 -0.027302 -0.005740 -0.004798 0.028309 -0.030882 0.010020 0.071088 0.052898 0.002245 -0.093160 0.029300 0.063860 11.137397 13.095369 -1.956165 5.272122 7.809920 -2.375599 12.506901 0.000018 272 O 7.610095 1.716253 4.568384 -0.221249 34.727498 0.39506128E+03 0.88052858E+04 8.689510 6.200808 0.046269 2.142867 0.994813 23.151055 58.864872 0.752946 0.364975 -1.132712 0.064425 0.073924 -0.074691 0.123264 -0.061509 0.058861 -0.049621 0.137727 -0.158223 -0.097554 -0.048182 0.145736 11.273583 16.697203 -6.272159 4.090649 9.900866 -3.277150 7.222681 0.000007 273 O 13.844939 0.907497 3.881216 -0.579401 32.690746 0.49243257E+03 0.11547921E+05 8.008759 6.750549 0.493052 2.207674 0.998503 27.236158 70.057044 0.752638 0.347027 -1.151960 -0.026681 -0.002933 0.022296 0.034894 0.012793 -0.056999 0.011196 -0.040799 -0.031969 -0.072831 0.028614 0.044218 9.076756 13.118609 -0.281247 -2.531312 6.285279 -0.862816 7.826379 0.000021 274 O 13.644371 0.652655 6.101707 -0.589640 35.700896 0.57541038E+03 0.14019084E+05 8.518469 7.362428 0.625723 2.244579 0.998303 27.840907 72.816064 0.711653 0.353261 -1.147696 -0.031758 -0.002666 -0.019442 0.037332 0.018109 0.056801 -0.006299 -0.116475 0.032558 -0.096733 0.040882 0.055851 9.431858 12.786485 -0.879449 2.960035 6.479621 -0.641705 9.029470 0.000021 275 O 3.247047 4.951281 1.360677 -0.556669 37.490890 0.56310726E+03 0.13701045E+05 8.966930 7.365673 0.258125 2.138286 0.995850 27.676777 73.306478 0.696752 0.361298 -1.136625 0.022434 0.021003 -0.002340 0.030820 -0.002540 0.006325 0.049832 0.109623 0.049136 -0.087207 0.038002 0.049205 10.592126 15.199577 -1.224562 4.180972 6.665451 -1.391982 9.911351 0.000021 276 O 4.957082 6.396638 1.173520 -0.559437 39.817860 0.61430231E+03 0.15267467E+05 9.318106 7.721608 0.138452 2.101171 0.995037 27.834483 74.384883 0.677106 0.363969 -1.135123 -0.017112 -0.014513 0.004443 0.022873 0.019954 -0.048005 0.007694 -0.103105 0.066797 -0.087864 0.042767 0.045096 10.654185 7.759721 0.213996 0.489519 12.499715 -4.732115 11.703119 0.000022 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000007 The total net atomic charge of the unit cell is 0.000007 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= 180860 The rms potential error without charges in kcal/mol is= 6.53640 The rms potential error with partial charges in kcal/mol is= 1.98104 The RRMSE value at monopole order= 0.30308 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.98531 The RRMSE value at monopole order with cloud penetration is= 0.30373 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.62980 The RRMSE value at dipole order= 0.09635 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61984 The RRMSE value at dipole order with cloud penetration= 0.09483 ****************************************************** 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.