324 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.767000 0.000000 0.000000 }, { -7.383433 17.051491 0.000000 }, { 0.000000 -5.226457 30.251845 }] Zn -1.547860 1.495523 16.894445 0.463337 Zn 9.488137 7.381964 22.137695 0.437982 Zn -1.880373 9.664790 27.293820 0.467303 Zn 1.547894 4.108751 1.768523 0.465477 Zn 5.278951 9.995193 7.011773 0.437256 Zn 1.880486 12.278019 12.167897 0.466351 Zn 5.835673 7.716283 28.483322 0.465477 Zn 2.104616 1.829841 23.240072 0.437256 Zn 5.503081 -0.452985 18.083948 0.466351 Zn 8.931427 10.329511 13.357400 0.463337 Zn -2.104570 4.443070 8.114150 0.437982 Zn 9.263940 2.160244 2.958025 0.467303 H -2.082122 2.984137 19.482188 0.084899 H -1.048425 4.466992 20.907050 0.117451 H 2.328785 4.040061 18.759169 0.129360 H 1.157755 2.577942 17.352458 0.087271 H 0.745789 9.654875 26.074065 0.086110 H 2.015746 8.656621 24.370886 0.129103 H -1.213806 6.354642 23.541986 0.118920 H -2.347907 7.360265 25.281467 0.091279 H 7.548927 5.662948 20.498650 0.091506 H 5.265947 5.350336 20.235459 0.138410 H 4.673803 8.079717 23.130561 0.132887 H 6.956782 8.279488 23.336273 0.085800 H -0.568478 8.097028 29.425970 0.089505 H 1.301025 13.332790 0.541508 0.136207 H 2.176722 11.769148 29.450171 0.134725 H 0.243721 11.702442 28.158417 0.084317 H 6.848986 12.014438 5.448357 0.089171 H 6.566941 13.605698 3.817783 0.131200 H 2.760004 12.457264 3.497113 0.132493 H 3.112930 10.917955 5.142814 0.088987 H -0.336677 -2.446202 29.970503 0.096317 H 12.974290 -4.282288 29.919075 0.129993 H 13.878030 0.156318 3.497113 0.133877 H 0.592167 1.906049 3.475937 0.087767 H 2.082172 5.597365 4.356266 0.086456 H 1.048489 7.080221 5.781128 0.116705 H -2.328727 6.653289 3.633247 0.128508 H -1.157711 5.191170 2.226536 0.088560 H -0.745678 12.268103 10.948143 0.087083 H -2.015645 11.269850 9.244964 0.129781 H 1.213888 8.967871 8.416063 0.120500 H 2.347999 9.973494 10.155544 0.089615 H 7.218146 8.276176 5.372728 0.089602 H 9.501123 7.963565 5.109537 0.137580 H -4.673708 10.692945 8.004638 0.131832 H 7.810315 10.892716 8.210351 0.085453 H 0.568581 10.710256 14.300047 0.091205 H -1.300920 10.719562 15.667431 0.136084 H -2.176590 14.382377 14.324249 0.133517 H -0.243590 14.315671 13.032495 0.083520 H 7.918116 9.401209 20.574280 0.090365 H 8.200171 10.992470 18.943705 0.131149 H -2.759901 9.844035 18.623036 0.133019 H -3.112837 8.304726 20.268736 0.089108 H 0.336698 0.167026 14.844580 0.097595 H 1.792717 -1.669060 14.793152 0.130710 H 0.888976 -2.456910 18.623036 0.132888 H -0.592147 -0.707179 18.601859 0.088177 H 5.301395 6.227669 25.895579 0.086456 H 6.335078 4.744813 24.470717 0.116705 H 9.712294 5.171745 26.618598 0.128507 H 8.541278 6.633864 28.025309 0.088560 H 8.129245 -0.443069 19.303702 0.087083 H 9.399212 0.555184 21.006881 0.129780 H 6.169679 2.857163 21.835782 0.120500 H 5.035568 1.851540 20.096301 0.089615 H 0.165421 3.548858 24.879117 0.089602 H -2.117556 3.861469 25.142308 0.137580 H 12.057275 1.132089 22.247207 0.131832 H -0.426748 0.932318 22.041494 0.085453 H 6.814986 1.114778 15.951798 0.091204 H 8.684487 1.105472 14.584414 0.136083 H 9.560157 -2.557343 15.927596 0.133517 H 7.627157 -2.490637 17.219350 0.083520 H -0.534549 2.423825 9.677565 0.090365 H -0.816604 0.832564 11.308140 0.131147 H 10.143468 1.980999 11.628809 0.133020 H 10.496404 3.520308 9.983109 0.089108 H 7.046869 11.658008 15.407265 0.097595 H 5.590850 13.494094 15.458693 0.130710 H 6.494591 14.281944 11.628809 0.132888 H 7.975714 12.532213 11.649986 0.088177 H 9.465689 8.840897 10.769657 0.084899 H 8.431992 7.358042 9.344795 0.117451 H 5.054782 7.784973 11.492676 0.129360 H 6.225812 9.247092 12.899387 0.087271 H 6.637778 2.170159 4.177780 0.086110 H 5.367821 3.168413 5.880959 0.129103 H 8.597373 5.470392 6.709859 0.118920 H 9.731474 4.464769 4.970378 0.091279 H -0.165360 6.162086 9.753195 0.091506 H 2.117620 6.474698 10.016386 0.138411 H 2.709764 3.745317 7.121284 0.132887 H 0.426785 3.545546 6.915572 0.085799 H 7.952045 3.728006 0.825875 0.089505 H 6.082542 -1.507756 29.710337 0.136207 H 5.206845 0.055886 0.801674 0.134725 H 7.139846 0.122592 2.093428 0.084316 H 0.534581 -0.189404 24.803488 0.089171 H 0.816626 -1.780664 26.434062 0.131201 H 4.623563 -0.632230 26.754732 0.132493 H 4.270637 0.907079 25.109031 0.088987 H 7.720244 14.271236 0.281342 0.096316 H -5.590723 16.107322 0.332770 0.129993 H -6.494463 11.668716 26.754732 0.133877 H 6.791400 9.918985 26.775908 0.087767 C -1.176904 3.219865 19.321853 0.082769 C -0.565546 4.091113 20.181006 -0.148148 C 0.741334 4.407095 19.990419 0.058807 C 1.413230 3.844733 18.922529 -0.141950 C 0.699980 2.976647 18.084553 0.105220 C 1.432434 5.352102 20.916126 0.373579 C 1.287724 6.785854 22.664682 0.372308 C 3.254687 6.450167 21.627044 0.363609 C 0.354461 8.954900 25.565834 0.102939 C 1.120865 8.383380 24.531221 -0.143822 C 0.516890 7.407785 23.762824 0.060652 C -0.787037 7.025767 24.059292 -0.149740 C -1.453026 7.621159 25.093905 0.087677 C 6.953819 6.165151 21.046209 0.101126 C 5.587870 5.964884 20.882849 -0.147172 C 4.715144 6.662154 21.663346 0.071276 C 5.246760 7.560985 22.579977 -0.144768 C 6.605325 7.682514 22.685859 0.080021 C -0.004375 8.859889 29.432020 0.087039 C 1.103150 14.086897 0.006050 -0.135249 C 1.900573 15.179263 0.039327 0.065481 C 1.608190 11.007358 29.477398 -0.146700 C 0.469653 10.945449 28.690850 0.085561 C 3.129188 15.204483 0.880329 0.372474 C 4.365183 14.283483 2.519979 0.379806 C 5.001648 16.208876 1.560995 0.381293 C 5.989546 12.119373 5.058108 0.078680 C 5.833019 13.067055 4.093075 -0.140938 C 4.589638 13.234563 3.518290 0.083815 C 3.615013 12.403758 3.905513 -0.134414 C 3.835038 11.477857 4.882648 0.104619 C -0.445954 2.231969 0.484030 0.090167 C 13.464555 1.135147 0.456803 -0.145128 C 13.321313 0.339687 1.527718 0.061486 C 14.005027 0.664974 2.704515 -0.138738 C 0.084180 1.720324 2.695439 0.088289 C 1.176956 5.833094 4.195931 0.082849 C 0.565606 6.704342 5.055083 -0.147185 C -0.741273 7.020323 4.864497 0.056439 C -1.413174 6.457962 3.796607 -0.141405 C -0.699932 5.589876 2.958630 0.107176 C -1.432364 7.965330 5.790203 0.374976 C -1.287640 9.399083 7.538760 0.370692 C -3.254607 9.063395 6.501121 0.365589 C -0.354355 11.568129 10.439912 0.100113 C -1.120766 10.996608 9.405299 -0.141806 C -0.516800 10.021013 8.636902 0.061668 C 0.787125 9.638995 8.933370 -0.154930 C 1.453120 10.234388 9.967983 0.092985 C 7.813258 8.778379 5.920286 0.103154 C 9.179205 8.578112 5.756926 -0.147456 C 10.051938 9.275382 6.537424 0.070691 C 9.520330 10.174213 7.454055 -0.141997 C 8.161766 10.295743 7.559936 0.077877 C 0.004485 11.473118 14.306098 0.083856 C -1.103040 11.473668 15.131973 -0.136364 C -1.900453 12.566035 15.165250 0.069345 C -1.608063 13.620587 14.351475 -0.146975 C -0.469528 13.558677 13.564927 0.085948 C -3.129067 12.591254 16.006251 0.371173 C -4.365067 11.670255 17.645901 0.377661 C -5.001518 13.595647 16.686918 0.380235 C 8.777556 9.506144 20.184031 0.077026 C -5.832911 10.453826 19.218997 -0.139055 C -4.589529 10.621335 18.644212 0.083529 C -3.614910 9.790529 19.031436 -0.134961 C -3.834941 8.864629 20.008570 0.103444 C 0.445972 -0.381259 15.609952 0.086708 C 1.302454 -1.478082 15.582725 -0.145074 C 1.445692 -2.273542 16.653641 0.061193 C 0.761982 -1.948255 17.830437 -0.138451 C -0.084163 -0.892905 17.821362 0.087787 C 6.206611 5.991940 26.055914 0.082849 C 6.817961 5.120692 25.196762 -0.147186 C 8.124840 4.804711 25.387348 0.056439 C 8.796741 5.367072 26.455238 -0.141406 C 8.083499 6.235158 27.293215 0.107176 C 8.815931 3.859704 24.461642 0.374976 C 8.671207 2.425951 22.713085 0.370691 C 10.638174 2.761639 23.750724 0.365589 C 7.737922 0.256905 19.811933 0.100114 C 8.504333 0.828426 20.846546 -0.141806 C 7.900367 1.804021 21.614943 0.061669 C 6.596442 2.186039 21.318475 -0.154930 C 5.930447 1.590646 20.283862 0.092985 C -0.429691 3.046655 24.331559 0.103154 C -1.795638 3.246922 24.494919 -0.147456 C -2.668371 2.549652 23.714421 0.070691 C -2.136763 1.650821 22.797790 -0.141997 C -0.778199 1.529291 22.691909 0.077877 C 7.379082 0.351916 15.945747 0.083856 C 8.486607 0.351366 15.119872 -0.136364 C 9.284020 -0.741001 15.086595 0.069346 C 8.991630 -1.795553 15.900370 -0.146975 C 7.853095 -1.733643 16.686918 0.085947 C 10.512634 -0.766220 14.245594 0.371172 C 11.748634 0.154779 12.605944 0.377661 C 12.385085 -1.770613 13.564927 0.380235 C -1.393989 2.318890 10.067814 0.077026 C 13.216478 1.371208 11.032848 -0.139055 C 11.973096 1.203699 11.607633 0.083529 C 10.998477 2.034505 11.220409 -0.134961 C 11.218508 2.960405 10.243275 0.103444 C 6.937595 12.206293 14.641893 0.086707 C 6.081113 13.303116 14.669120 -0.145074 C 5.937875 14.098576 13.598204 0.061193 C 6.621585 13.773289 12.421408 -0.138451 C 7.467730 12.717939 12.430483 0.087787 C 8.560471 8.605169 10.929992 0.082769 C 7.949113 7.733921 10.070839 -0.148147 C 6.642233 7.417939 10.261426 0.058807 C 5.970337 7.980301 11.329316 -0.141950 C 6.683587 8.848387 12.167292 0.105220 C 5.951133 6.472932 9.335719 0.373580 C 6.095843 5.039180 7.587163 0.372310 C 4.128880 5.374867 8.624801 0.363609 C 7.029106 2.870134 4.686011 0.102939 C 6.262702 3.441654 5.720624 -0.143821 C 6.866677 4.417249 6.489021 0.060652 C 8.170604 4.799267 6.192553 -0.149740 C 8.836593 4.203875 5.157940 0.087677 C 0.429748 5.659883 9.205636 0.101126 C 1.795697 5.860150 9.368996 -0.147172 C 2.668423 5.162880 8.588499 0.071276 C 2.136807 4.264049 7.671868 -0.144767 C 0.778242 4.142520 7.565986 0.080021 C 7.387942 2.965145 0.819825 0.087039 C 6.280417 2.964594 -0.006050 -0.135249 C 5.482994 -3.354229 30.212518 0.065481 C 5.775377 0.817676 0.774447 -0.146700 C 6.913914 0.879585 1.560995 0.085561 C 4.254379 -3.379449 29.371516 0.372474 C 3.018384 -2.458449 27.731866 0.379806 C 2.381919 -4.383842 28.690850 0.381293 C 1.394021 -0.294339 25.193737 0.078679 C 1.550548 -1.242021 26.158770 -0.140938 C 2.793929 -1.409529 26.733555 0.083815 C 3.768554 -0.578724 26.346332 -0.134414 C 3.548529 0.347177 25.369197 0.104619 C 7.829521 9.593065 29.767815 0.090168 C -6.080988 10.689887 29.795042 -0.145128 C -5.937746 11.485347 28.724127 0.061486 C -6.621460 11.160060 27.547330 -0.138738 C 7.299387 10.104710 27.556406 0.088289 I 11.174942 0.584812 18.109359 -0.465252 I -1.488641 2.730670 14.713590 -0.451311 I -3.945854 5.356254 21.438878 -0.426764 I -5.013198 8.604122 24.360903 -0.437930 I -3.566622 8.149846 28.419491 -0.447510 I -2.231967 11.929279 26.188115 -0.449221 I 3.592087 3.198041 2.983437 -0.465570 I 1.488682 0.117442 29.839512 -0.451414 I 3.945926 7.969482 6.312955 -0.426263 I 5.013299 11.217351 9.234981 -0.438060 I 3.566725 10.763075 13.293568 -0.446642 I 2.232097 14.542507 11.062192 -0.449124 I 3.791480 8.626993 27.268408 -0.465571 I 5.894885 11.707592 0.412333 -0.451415 I 3.437641 3.855552 23.938890 -0.426262 I 2.370268 0.607683 21.016864 -0.438059 I 3.816842 1.061959 16.958277 -0.446643 I 5.151470 -2.717473 19.189653 -0.449123 I -3.791375 11.240222 12.142486 -0.465251 I 8.872208 9.094364 15.538255 -0.451309 I -3.437579 6.468780 8.812967 -0.426766 I 12.396765 3.220912 5.890942 -0.437930 I 10.950189 3.675188 1.832354 -0.447508 I 9.615534 -0.104245 4.063730 -0.449219 N -0.553740 2.691607 18.253963 -0.160983 N 0.666030 5.859846 21.905361 -0.384186 N 2.559164 7.125512 22.573927 -0.380550 N 2.727501 5.601719 20.734615 -0.381817 N -0.863818 8.578135 25.871378 -0.168105 N 7.461807 7.004661 21.911411 -0.168952 N -0.313002 9.888753 28.648497 -0.171729 N 3.276854 14.216870 1.760657 -0.388685 N 5.273357 15.266916 2.453425 -0.400649 N 3.976817 16.226945 0.726044 -0.387651 N 0.231853 2.501097 1.630574 -0.179499 N 5.001631 11.322696 5.484659 -0.168338 N 0.553785 5.304835 3.128041 -0.165178 N -0.665954 8.473074 6.779438 -0.383485 N -2.559078 9.738740 7.448004 -0.380787 N -2.727429 8.214948 5.608692 -0.383366 N 0.863921 11.191363 10.745455 -0.168989 N 7.305277 9.617889 6.785489 -0.166413 N 0.313119 12.501981 13.522575 -0.170983 N -3.276740 11.603641 16.886580 -0.386578 N -5.273234 12.653688 17.579347 -0.399285 N -3.976689 13.613716 15.851967 -0.385675 N -0.231831 -0.112131 16.756497 -0.177027 N -5.001535 8.709468 20.610582 -0.168689 N 6.829782 6.520199 27.123804 -0.165177 N 8.049521 3.351960 23.472407 -0.383484 N 9.942645 2.086294 22.803841 -0.380787 N 10.110996 3.610086 24.643153 -0.383366 N 6.519646 0.633671 19.506390 -0.168989 N 0.078290 2.207145 23.466356 -0.166413 N 7.070448 -0.676947 16.729270 -0.170983 N 10.660307 0.221393 13.365265 -0.386578 N 12.656801 -0.828654 12.672498 -0.399285 N 11.360256 -1.788682 14.399878 -0.385676 N 7.615398 11.937165 13.495348 -0.177027 N 12.385102 3.115566 9.641263 -0.168689 N 7.937307 9.133427 11.997882 -0.160984 N 6.717537 5.965188 8.346484 -0.384186 N 4.824403 4.699522 7.677918 -0.380550 N 4.656066 6.223315 9.517230 -0.381817 N 8.247385 3.246899 4.380467 -0.168105 N -0.078240 4.820373 8.340434 -0.168952 N 7.696569 1.936281 1.603348 -0.171729 N 4.106713 -2.391836 28.491188 -0.388685 N 2.110210 -3.441882 27.798420 -0.400649 N 3.406750 -4.401911 29.525801 -0.387650 N 7.151714 9.323937 28.621271 -0.179499 N 2.381936 0.502338 24.767186 -0.168338 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 -1.547860 1.495523 16.894445 0.463337 131.863079 0.32146870E+04 0.11773139E+06 21.174050 18.495031 0.340361 1.863618 0.998537 59.411727 177.002873 0.419131 0.399027 -1.138620 -0.020573 0.007359 -0.000852 0.021866 -0.001080 -0.011658 0.008987 0.021338 -0.012531 -0.017232 -0.002432 0.019664 24.498624 23.014245 -0.212971 4.372261 25.674754 6.010999 24.806872 0.000001 2 Zn 9.488137 7.381964 22.137695 0.437982 138.066022 0.33456913E+04 0.12373939E+06 21.773930 18.843224 0.325280 1.851688 0.998627 60.356127 180.609552 0.416129 0.397975 -1.139551 0.008527 -0.004778 0.006219 0.011585 -0.000617 -0.010895 0.000717 0.023391 -0.081645 -0.029396 0.001901 0.027495 25.768636 26.215082 2.440944 -0.916956 25.278781 -6.510607 25.812044 -0.000001 3 Zn -1.880373 9.664790 27.293820 0.467303 131.573956 0.32311305E+04 0.11843299E+06 21.199257 18.614318 0.329893 1.859617 0.998596 59.354727 176.655536 0.415544 0.402134 -1.136910 -0.029168 -0.000563 -0.011157 0.031235 0.014332 0.022097 0.010197 0.021286 0.011126 -0.019802 -0.015142 0.034945 24.519715 27.048699 -2.580365 1.039838 20.728594 6.060254 25.781851 0.000001 4 Zn 1.547894 4.108751 1.768523 0.465477 131.702198 0.32097222E+04 0.11750781E+06 21.160382 18.484070 0.345383 1.865274 0.998509 59.367302 176.857063 0.419129 0.399171 -1.138482 0.020027 0.007581 0.000434 0.021418 0.001418 0.010777 0.008606 0.018318 -0.013068 -0.015919 -0.002054 0.017973 24.481750 22.993622 0.214927 -4.369665 25.659738 6.008690 24.791892 0.000000 5 Zn 5.278951 9.995193 7.011773 0.437256 138.162764 0.33492402E+04 0.12390605E+06 21.785779 18.854889 0.318961 1.849864 0.998603 60.384342 180.732034 0.415936 0.398046 -1.139477 -0.009163 -0.003839 0.006406 0.011821 -0.000137 0.010572 0.001658 0.023079 -0.081523 -0.029318 0.002134 0.027184 25.780302 26.219143 -2.435351 0.917189 25.294149 -6.511913 25.827614 -0.000001 6 Zn 1.880486 12.278019 12.167897 0.466351 131.631407 0.32333709E+04 0.11853444E+06 21.202862 18.619216 0.330720 1.859773 0.998602 59.373953 176.721270 0.415546 0.402067 -1.136969 0.028057 0.000241 -0.011382 0.030279 -0.013386 -0.024289 0.011048 0.022225 0.012488 -0.019511 -0.017487 0.036998 24.521357 27.054309 2.581259 -1.039221 20.728806 6.055416 25.780955 0.000001 7 Zn 5.835673 7.716283 28.483322 0.465477 131.702172 0.32097214E+04 0.11750777E+06 21.160380 18.484068 0.345383 1.865274 0.998509 59.367293 176.857032 0.419129 0.399171 -1.138482 -0.020027 -0.007581 -0.000434 0.021418 0.001418 0.010777 0.008606 0.018318 -0.013068 -0.015919 -0.002054 0.017973 24.481749 22.993621 0.214926 -4.369665 25.659735 6.008691 24.791890 0.000000 8 Zn 2.104616 1.829841 23.240072 0.437256 138.162778 0.33492407E+04 0.12390607E+06 21.785780 18.854890 0.318962 1.849864 0.998603 60.384345 180.732044 0.415936 0.398046 -1.139477 0.009163 0.003839 -0.006406 0.011821 -0.000137 0.010572 0.001658 0.023078 -0.081523 -0.029318 0.002134 0.027184 25.780304 26.219148 -2.435353 0.917188 25.294150 -6.511913 25.827614 -0.000001 9 Zn 5.503081 -0.452985 18.083948 0.466351 131.631394 0.32333707E+04 0.11853442E+06 21.202858 18.619213 0.330721 1.859773 0.998602 59.373958 176.721282 0.415546 0.402067 -1.136969 -0.028056 -0.000241 0.011382 0.030278 -0.013386 -0.024289 0.011048 0.022225 0.012488 -0.019511 -0.017487 0.036998 24.521352 27.054306 2.581261 -1.039218 20.728802 6.055414 25.780950 0.000001 10 Zn 8.931427 10.329511 13.357400 0.463337 131.863099 0.32146877E+04 0.11773142E+06 21.174052 18.495034 0.340361 1.863618 0.998537 59.411732 177.002895 0.419131 0.399027 -1.138620 0.020573 -0.007359 0.000852 0.021866 -0.001080 -0.011657 0.008987 0.021338 -0.012530 -0.017231 -0.002432 0.019663 24.498626 23.014245 -0.212972 4.372261 25.674758 6.010999 24.806875 0.000000 11 Zn -2.104570 4.443070 8.114150 0.437982 138.066007 0.33456909E+04 0.12373937E+06 21.773928 18.843222 0.325280 1.851688 0.998627 60.356124 180.609539 0.416129 0.397975 -1.139551 -0.008527 0.004778 -0.006219 0.011585 -0.000617 -0.010895 0.000717 0.023391 -0.081644 -0.029396 0.001901 0.027495 25.768633 26.215079 2.440941 -0.916956 25.278777 -6.510605 25.812042 -0.000001 12 Zn 9.263940 2.160244 2.958025 0.467303 131.574003 0.32311320E+04 0.11843306E+06 21.199263 18.614324 0.329892 1.859616 0.998596 59.354739 176.655592 0.415544 0.402134 -1.136910 0.029169 0.000563 0.011157 0.031235 0.014332 0.022097 0.010197 0.021286 0.011125 -0.019802 -0.015142 0.034945 24.519722 27.048708 -2.580365 1.039839 20.728600 6.060256 25.781857 0.000000 13 H -2.082122 2.984137 19.482188 0.084899 1.365320 0.10313793E+02 0.10927647E+03 2.113777 1.934125 -1.451302 2.169731 0.991820 4.213701 12.776032 0.425026 1.360135 -0.689365 -0.043220 -0.005333 0.012554 0.045321 0.001392 -0.010814 0.006776 0.015878 0.017083 -0.014775 -0.002015 0.016790 2.201551 3.026680 0.371142 -0.162923 1.787209 0.081158 1.790765 0.000000 14 H -1.048425 4.466992 20.907050 0.117451 1.161604 0.86473209E+01 0.88219641E+02 1.931312 1.795786 -1.611197 2.104165 0.991271 4.200458 12.754625 0.429303 1.398489 -0.680331 -0.020089 0.011922 0.024666 0.033972 0.001371 -0.009741 -0.001779 0.016528 0.005425 -0.009453 -0.005455 0.014908 2.009143 1.973766 -0.150311 -0.363983 1.822957 0.423006 2.230707 -0.000000 15 H 2.328785 4.040061 18.759169 0.129360 1.466937 0.11434161E+02 0.12280443E+03 2.144532 1.990176 -1.416875 2.215238 0.992475 3.792915 11.126540 0.439022 1.299002 -0.705890 0.037078 0.007773 -0.010356 0.039274 0.003025 -0.010104 -0.003167 0.017275 -0.000670 -0.009613 -0.006445 0.016058 2.201595 2.898424 0.284499 -0.107409 1.842676 0.129133 1.863686 -0.000000 16 H 1.157755 2.577942 17.352458 0.087271 1.372383 0.10127996E+02 0.10651339E+03 2.111254 1.909867 -1.296067 2.250907 0.992537 4.033820 12.070893 0.431232 1.350560 -0.692580 0.026876 -0.019603 -0.035446 0.048611 0.005080 -0.010037 0.010985 0.011711 -0.001207 -0.018680 0.004876 0.013804 2.239265 1.987589 -0.275826 -0.438721 2.125253 0.702960 2.604953 0.000000 17 H 0.745789 9.654875 26.074065 0.086110 1.536335 0.11434163E+02 0.12330832E+03 2.247655 2.009313 -1.271962 2.265029 0.993044 3.975929 11.844683 0.428940 1.324103 -0.699650 0.024102 0.035692 0.020614 0.047747 0.013120 -0.003914 0.009509 0.008891 -0.013927 -0.018726 0.002235 0.016491 2.418350 2.002751 0.368990 0.314521 2.578873 0.957670 2.673426 0.000000 18 H 2.015746 8.656621 24.370886 0.129103 1.427403 0.10951864E+02 0.11629941E+03 2.095114 1.937762 -1.420652 2.205624 0.994131 3.781178 11.009466 0.448614 1.285713 -0.708100 0.035444 0.014807 -0.004291 0.038652 0.013839 -0.000363 -0.000039 0.001164 -0.022619 -0.010101 -0.007523 0.017625 2.158881 2.843029 0.208783 -0.279024 1.775698 0.143502 1.857916 -0.000000 19 H -1.213806 6.354642 23.541986 0.118920 1.153277 0.85434840E+01 0.86834195E+02 1.919644 1.783990 -1.579963 2.121659 0.991564 4.130568 12.489173 0.431389 1.396951 -0.681014 -0.017504 -0.023123 -0.016317 0.033276 0.009395 -0.002535 0.002709 0.003566 -0.019385 -0.010102 -0.002695 0.012797 1.994498 1.882823 0.319197 0.174707 2.169125 0.506151 1.931546 -0.000000 20 H -2.347907 7.360265 25.281467 0.091279 1.356528 0.10044944E+02 0.10582506E+03 2.110597 1.912550 -1.486379 2.156941 0.991637 4.202786 12.745127 0.425751 1.365556 -0.688045 -0.045427 -0.015633 0.003088 0.048141 0.010923 -0.003506 0.011826 -0.000272 -0.029756 -0.019526 0.002062 0.017464 2.221788 3.138431 0.325761 -0.292792 1.760298 0.055314 1.766634 0.000001 21 H 7.548927 5.662948 20.498650 0.091506 1.581255 0.12317028E+02 0.13404777E+03 2.222636 2.040094 -1.165984 2.313259 0.995934 3.801915 11.031786 0.444147 1.267144 -0.714109 0.023063 -0.027070 -0.031171 0.047289 0.004551 -0.000121 0.017073 -0.005236 0.020568 -0.015847 -0.004959 0.020806 2.307560 2.586532 -0.467192 -0.556222 2.201810 0.392089 2.134338 -0.000000 22 H 5.265947 5.350336 20.235459 0.138410 1.193212 0.88713391E+01 0.88943083E+02 1.839528 1.731876 -1.027816 2.405233 0.998130 3.364275 9.369463 0.481845 1.267873 -0.714009 -0.011611 -0.025215 -0.027708 0.039222 -0.000730 -0.002250 0.014104 -0.008543 0.017470 -0.010918 -0.007142 0.018061 1.874465 1.839220 0.219135 0.216333 1.926977 0.420130 1.857198 -0.000000 23 H 4.673803 8.079717 23.130561 0.132887 1.297396 0.97524369E+01 0.10031492E+03 1.947982 1.815077 -1.260032 2.286067 0.996199 3.583694 10.173962 0.470052 1.266800 -0.712766 -0.018581 0.023512 0.022497 0.037473 -0.005732 0.000159 0.010893 -0.017931 -0.004438 -0.011747 -0.005531 0.017278 2.003907 2.327153 -0.268421 -0.345273 1.810796 0.328197 1.873771 -0.000001 24 H 6.956782 8.279488 23.336273 0.085800 1.603090 0.12369535E+02 0.13564063E+03 2.267115 2.056054 -1.449732 2.168078 0.993297 4.130527 12.288660 0.435836 1.281584 -0.707479 0.006516 0.029201 0.034726 0.045838 -0.008665 -0.008863 0.015075 -0.000065 0.000154 -0.015048 -0.007005 0.022053 2.389496 2.284507 0.512329 0.479635 2.337308 0.643574 2.546674 -0.000000 25 H -0.568478 8.097028 29.425970 0.089505 1.664465 0.12889965E+02 0.14228565E+03 2.318143 2.098727 -1.252917 2.267441 0.995030 3.942791 11.628069 0.433017 1.281419 -0.710116 -0.019038 -0.042046 0.005267 0.046455 -0.001733 0.008261 -0.013060 -0.029449 -0.004455 -0.018766 -0.004623 0.023389 2.418736 2.624836 0.849011 0.227696 2.741483 0.127596 1.889889 -0.000000 26 H 1.301025 13.332790 0.541508 0.136207 1.181737 0.87349075E+01 0.86859590E+02 1.797164 1.695693 -1.048622 2.393247 0.998255 3.299649 9.023303 0.498975 1.234433 -0.721916 0.006537 -0.034818 0.018856 0.040132 0.006718 -0.003264 -0.010690 -0.024733 -0.030235 -0.013911 -0.008983 0.022894 1.822708 1.643308 -0.136782 0.264771 2.004041 -0.407640 1.820775 -0.000000 27 H 2.176722 11.769148 29.450171 0.134725 1.298457 0.10126806E+02 0.10539800E+03 1.981305 1.878655 -1.099080 2.368017 0.997430 3.547494 10.208425 0.450291 1.306932 -0.705575 0.021775 0.032632 -0.005286 0.039585 0.006542 -0.001498 -0.012245 -0.024576 -0.010877 -0.012708 -0.008966 0.021674 2.014635 2.184925 0.416307 0.167173 2.199282 0.065806 1.659697 0.000001 28 H 0.243721 11.702442 28.158417 0.084317 1.638827 0.13041281E+02 0.14449359E+03 2.291866 2.108155 -1.281834 2.245618 0.994851 4.038060 11.962868 0.432575 1.277957 -0.710021 -0.002896 0.041282 -0.020008 0.045966 0.013747 0.000999 -0.003755 -0.015546 -0.042465 -0.015474 -0.007599 0.023073 2.368775 2.073694 -0.477307 0.385580 2.699025 -0.522129 2.333605 0.000001 29 H 6.848986 12.014438 5.448357 0.089171 1.333797 0.95892269E+01 0.97549811E+02 1.943964 1.764472 -0.924176 2.426104 0.998196 3.525504 9.733091 0.494522 1.217523 -0.724823 0.044249 -0.000135 0.013617 0.046297 0.010201 0.002579 -0.009955 0.026040 -0.027420 -0.020911 -0.000224 0.021135 2.064528 2.523440 -0.385411 0.644801 1.739722 -0.366629 1.930422 -0.000001 30 H 6.566941 13.605698 3.817783 0.131200 1.263406 0.94264591E+01 0.94996475E+02 1.831121 1.722595 -1.176416 2.325813 0.996569 3.373020 9.114609 0.514871 1.180454 -0.734200 0.033436 0.019967 -0.010228 0.040265 0.011195 0.002273 -0.002324 0.033398 -0.022813 -0.017176 -0.006802 0.023978 1.872219 1.956961 0.351875 -0.189526 1.946381 -0.385427 1.713315 -0.000001 31 H 2.760004 12.457264 3.497113 0.132493 1.182325 0.87346457E+01 0.86452546E+02 1.763119 1.667349 -1.044896 2.390042 0.998249 3.276108 8.803029 0.518483 1.193545 -0.731421 -0.034963 -0.001012 -0.016107 0.038508 0.009268 0.004137 0.000008 0.021963 -0.039240 -0.013847 -0.007503 0.021349 1.784397 2.094049 -0.057095 0.350020 1.547314 -0.224451 1.711826 -0.000001 32 H 3.112930 10.917955 5.142814 0.088987 1.434809 0.10398400E+02 0.10800975E+03 2.034720 1.832867 -1.170323 2.307432 0.995995 3.676830 10.277139 0.486725 1.211508 -0.725290 -0.041204 -0.021753 0.008897 0.047435 0.005471 0.007233 -0.006446 0.038167 -0.014047 -0.021045 -0.002602 0.023647 2.170701 2.369379 0.707902 -0.381638 2.302452 -0.504929 1.840272 -0.000001 33 H -0.336677 -2.446202 29.970503 0.096317 1.490316 0.11452996E+02 0.12329291E+03 2.178602 1.996585 -1.254555 2.271003 0.994598 3.929460 11.612817 0.435912 1.305232 -0.703699 -0.002480 0.021173 -0.044733 0.049553 0.005181 0.012253 -0.000571 0.006177 0.054452 -0.016697 -0.006646 0.023343 2.270152 1.827803 0.269865 -0.340194 2.319777 -0.644135 2.662874 0.000001 34 H 12.974290 -4.282288 29.919075 0.129993 1.281427 0.10035225E+02 0.10401268E+03 1.954359 1.863026 -1.039184 2.397823 0.997432 3.496544 9.979656 0.455622 1.297006 -0.708248 -0.020302 -0.004807 -0.033851 0.039764 0.002435 0.009737 -0.005217 -0.011921 0.048793 -0.017898 -0.002079 0.019977 1.985170 1.952459 0.240160 0.327085 1.749988 0.210050 2.253063 0.000001 35 H 13.878030 0.156318 3.497113 0.133877 1.335601 0.10384849E+02 0.10857394E+03 2.004706 1.891861 -1.147877 2.345580 0.996518 3.552612 10.187417 0.453285 1.292438 -0.708795 -0.005461 -0.015887 0.036945 0.040585 0.002674 0.007582 -0.010599 0.010421 0.045477 -0.018037 -0.002491 0.020528 2.032633 1.674026 0.263204 -0.123902 2.103970 -0.395268 2.319903 -0.000001 36 H 0.592167 1.906049 3.475937 0.087767 1.673268 0.12893969E+02 0.14296009E+03 2.356725 2.120218 -1.398469 2.202884 0.992122 4.066127 12.189950 0.422544 1.307391 -0.703502 0.018972 0.001986 0.041611 0.045775 0.007199 0.006595 -0.010937 -0.019841 0.045493 -0.022494 0.000934 0.021559 2.502663 2.381920 0.443192 0.760795 2.157338 0.541961 2.968733 -0.000001 37 H 2.082172 5.597365 4.356266 0.086456 1.370546 0.10366005E+02 0.11005491E+03 2.125886 1.944042 -1.482698 2.157106 0.991487 4.227917 12.865277 0.421965 1.367197 -0.687932 0.042099 -0.005043 0.012604 0.044233 -0.001590 0.010445 0.006765 0.016069 0.017851 -0.014891 -0.001620 0.016511 2.214744 3.047849 -0.374592 0.164613 1.796359 0.081934 1.800024 -0.000000 38 H 1.048489 7.080221 5.781128 0.116705 1.158610 0.86195982E+01 0.87851653E+02 1.927133 1.792359 -1.595536 2.111120 0.991415 4.191671 12.714877 0.429980 1.397637 -0.680548 0.020249 0.011953 0.025281 0.034526 -0.001412 0.009184 -0.001797 0.016351 0.005306 -0.009350 -0.004977 0.014328 2.004560 1.969093 0.149567 0.362295 1.819286 0.421460 2.225300 -0.000000 39 H -2.328727 6.653289 3.633247 0.128508 1.461629 0.11380394E+02 0.12202252E+03 2.134345 1.981626 -1.398607 2.222005 0.992830 3.787723 11.084050 0.441475 1.293949 -0.706929 -0.037622 0.007336 -0.009567 0.039507 -0.003320 0.010319 -0.002978 0.017423 -0.001392 -0.009466 -0.006895 0.016361 2.190743 2.882071 -0.282384 0.106489 1.834681 0.128092 1.855477 -0.000001 40 H -1.157711 5.191170 2.226536 0.088560 1.380022 0.10195086E+02 0.10744449E+03 2.122746 1.918816 -1.387057 2.210622 0.991690 4.046193 12.138502 0.429147 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0.86635820E+02 1.925419 1.789269 -1.606997 2.111781 0.991288 4.140665 12.574745 0.427398 1.409222 -0.678672 0.017342 -0.022357 -0.015886 0.032450 -0.009308 0.002782 0.002527 0.003513 -0.018828 -0.010033 -0.002593 0.012626 2.000604 1.888832 -0.320259 -0.175067 2.175692 0.508004 1.937288 -0.000000 44 H 2.347999 9.973494 10.155544 0.089615 1.364491 0.10111866E+02 0.10671749E+03 2.119550 1.919420 -1.498344 2.151539 0.991511 4.216538 12.802142 0.424778 1.366281 -0.687887 0.046131 -0.015921 0.002443 0.048862 -0.010850 0.003922 0.011908 -0.000185 -0.029501 -0.019765 0.002505 0.017261 2.231886 3.156191 -0.328371 0.295304 1.766512 0.055523 1.772955 0.000000 45 H 7.218146 8.276176 5.372728 0.089602 1.590988 0.12406308E+02 0.13526602E+03 2.232494 2.048122 -1.179015 2.307679 0.995816 3.810731 11.068152 0.443057 1.267945 -0.713983 -0.023294 -0.027148 -0.031213 0.047475 -0.004606 0.000114 0.017230 -0.005354 0.019785 -0.015975 -0.004914 0.020890 2.318289 2.599644 0.470876 0.560532 2.211528 0.395088 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76.188764 0.621955 0.410429 -1.080614 -0.108066 0.013711 0.004220 0.109014 0.001280 0.015665 0.011140 -0.071677 0.081134 -0.052458 0.014391 0.038068 10.343716 13.918274 -1.976382 0.829509 8.729932 2.417770 8.382943 0.000000 307 N 7.070448 -0.676947 16.729270 -0.170983 34.151806 0.50043031E+03 0.12060742E+05 9.062910 7.424834 -0.328322 1.937793 0.996622 27.554122 77.535296 0.615198 0.413106 -1.077429 0.094700 0.001634 -0.066587 0.115778 -0.003003 0.029930 -0.003407 -0.080054 0.010814 -0.056701 0.017533 0.039168 10.341630 10.690814 -1.532257 -4.550902 10.165539 0.067018 10.168538 0.000001 308 N 10.660307 0.221393 13.365265 -0.386578 47.315273 0.60427198E+03 0.15207385E+05 11.087487 8.015515 0.021927 2.003820 0.998008 30.357404 86.195363 0.610411 0.398714 -1.091236 0.095614 -0.102781 0.015471 0.141228 0.120685 -0.010313 0.026071 0.023156 0.280355 -0.170575 0.070692 0.099884 14.276495 13.630761 3.299760 -7.957382 11.820451 -6.434872 17.378272 0.000001 309 N 12.656801 -0.828654 12.672498 -0.399285 46.245962 0.59582152E+03 0.14902495E+05 10.808015 7.882798 0.154574 2.043963 0.998515 30.165777 84.651956 0.626163 0.391089 -1.099425 -0.120182 0.004051 0.076358 0.142446 0.014362 0.121175 0.006143 -0.170498 0.012799 -0.171381 0.072280 0.099101 13.922303 9.525567 -4.388772 0.784088 21.523888 -7.071545 10.717455 0.000001 310 N 11.360256 -1.788682 14.399878 -0.385676 44.970265 0.59461228E+03 0.14884978E+05 10.672955 7.919343 0.121384 2.038284 0.997852 30.072522 84.803186 0.618609 0.395527 -1.094835 0.016706 0.102737 -0.094939 0.140881 -0.017745 0.028007 0.125196 0.132537 -0.095507 -0.170700 0.076924 0.093776 13.480500 19.628157 -6.299436 -5.267695 11.358388 1.494237 9.454957 0.000002 311 N 7.615398 11.937165 13.495348 -0.177027 34.561974 0.51981608E+03 0.12636252E+05 9.108489 7.551060 -0.279209 1.951833 0.996868 27.720819 78.112288 0.612548 0.411337 -1.079550 -0.080146 0.089801 -0.000516 0.120365 0.031772 -0.005983 -0.002893 0.002194 0.117374 -0.051401 0.010824 0.040577 10.271137 8.270308 -4.005310 -1.196888 11.251958 0.578461 11.291145 0.000001 312 N 12.385102 3.115566 9.641263 -0.168689 36.566307 0.49451566E+03 0.11864079E+05 9.459266 7.352142 -0.235168 1.965907 0.998174 27.337902 76.357300 0.622835 0.409901 -1.081234 -0.016766 -0.078810 0.075356 0.110320 -0.011038 0.007756 0.022094 0.056626 -0.051575 -0.042823 0.003575 0.039247 11.519298 11.204823 0.294375 -2.098257 11.539567 -6.442006 11.813504 -0.000001 313 N 7.937307 9.133427 11.997882 -0.160984 35.885569 0.47867002E+03 0.11412170E+05 9.364196 7.239248 -0.255201 1.965968 0.997232 27.174650 76.128482 0.625737 0.410565 -1.078772 -0.046504 -0.075708 -0.064989 0.110081 -0.031255 -0.028889 -0.019449 0.018466 -0.017324 -0.053218 0.013350 0.039868 11.117595 11.459895 1.358735 -0.302809 9.622052 5.461395 12.270839 0.000000 314 N 6.717537 5.965188 8.346484 -0.384186 43.795999 0.57390788E+03 0.14175868E+05 10.364942 7.713740 0.313707 2.103412 0.998517 29.475426 81.357994 0.637793 0.388794 -1.104515 -0.128672 -0.034619 0.019072 0.134606 -0.056231 0.033626 0.004454 -0.213490 0.228033 -0.163404 0.077872 0.085532 12.784634 9.926822 0.626036 -0.546412 13.142774 8.158206 15.284306 -0.000002 315 N 4.824403 4.699522 7.677918 -0.380550 44.164156 0.53959758E+03 0.13130527E+05 10.413091 7.457988 0.315691 2.105374 0.999159 29.176034 80.050603 0.651162 0.386549 -1.105611 0.054364 0.088484 0.072724 0.126782 -0.075668 -0.047380 -0.102273 0.054071 0.014961 -0.158749 0.062676 0.096073 13.370841 22.323223 -1.426896 -5.802779 7.866193 2.612514 9.923107 -0.000003 316 N 4.656066 6.223315 9.517230 -0.381817 43.570645 0.53829278E+03 0.13088970E+05 10.286617 7.429181 0.331442 2.104174 0.999369 29.354341 80.471912 0.655126 0.384498 -1.107242 0.080031 -0.057237 -0.099743 0.140106 0.048078 0.107235 -0.081528 -0.045216 -0.158394 -0.174901 0.076649 0.098252 13.201309 19.931802 6.395828 3.969709 10.293048 3.708081 9.379077 -0.000003 317 N 8.247385 3.246899 4.380467 -0.168105 36.911517 0.49468501E+03 0.11873735E+05 9.509820 7.345462 -0.228832 1.970340 0.997769 27.348026 76.499843 0.623888 0.409016 -1.081401 -0.047056 0.046525 0.092695 0.113891 0.018255 0.036482 -0.013584 0.008330 -0.082478 -0.054565 0.013144 0.041422 11.244134 11.818455 1.351373 -0.969958 10.091221 5.549037 11.822726 0.000000 318 N -0.078240 4.820373 8.340434 -0.168952 34.349905 0.49654537E+03 0.11930462E+05 9.054513 7.376829 -0.301796 1.950004 0.996535 27.323971 76.489769 0.620292 0.410972 -1.080032 0.108231 0.013816 0.003125 0.109154 -0.001433 -0.018319 0.010464 -0.070949 0.082838 -0.053433 0.015052 0.038382 10.380973 13.976562 1.989308 -0.831801 8.757998 2.424872 8.408359 -0.000000 319 N 7.696569 1.936281 1.603348 -0.171729 34.167976 0.50071593E+03 0.12069714E+05 9.067022 7.427840 -0.336063 1.935377 0.996594 27.561027 77.569155 0.614944 0.413204 -1.077331 -0.094034 0.000293 -0.064939 0.114278 0.004883 -0.031415 -0.002185 -0.079027 0.007456 -0.057386 0.018129 0.039257 10.347725 10.700034 1.532337 4.557091 10.166336 0.068915 10.176806 0.000001 320 N 4.106713 -2.391836 28.491188 -0.388685 47.485421 0.60680435E+03 0.15288062E+05 11.115117 8.033798 0.023584 2.003154 0.997981 30.418963 86.436015 0.609506 0.398864 -1.091065 -0.094939 -0.103177 0.015454 0.141060 -0.119604 0.008011 0.027022 0.022376 0.279837 -0.169224 0.068093 0.101131 14.313898 13.667425 -3.307915 7.980509 11.850670 -6.451848 17.423600 0.000001 321 N 2.110210 -3.441882 27.798420 -0.400649 46.366244 0.59767684E+03 0.14961613E+05 10.828800 7.897140 0.153544 2.043165 0.998465 30.208266 84.827410 0.625302 0.391295 -1.099200 0.118597 0.002140 0.077591 0.141740 -0.015093 -0.120881 0.006830 -0.169446 0.013635 -0.170770 0.070951 0.099818 13.949592 9.544093 4.396794 -0.783427 21.567028 -7.085468 10.737654 0.000002 322 N 3.406750 -4.401911 29.525801 -0.387650 45.095479 0.59657330E+03 0.14947008E+05 10.693023 7.933156 0.116930 2.036570 0.997772 30.121499 84.990001 0.617954 0.395603 -1.094735 -0.015170 0.102759 -0.092315 0.138967 0.017587 -0.029597 0.124670 0.129325 -0.098641 -0.169826 0.075466 0.094360 13.506885 19.667129 6.312176 5.279856 11.380021 1.497780 9.473505 0.000002 323 N 7.151714 9.323937 28.621271 -0.179499 34.663275 0.52173534E+03 0.12693977E+05 9.122669 7.562387 -0.276779 1.951725 0.996895 27.773017 78.281007 0.612435 0.411054 -1.079789 0.078874 0.090533 -0.001449 0.120080 -0.032640 0.005582 -0.003229 0.001795 0.118842 -0.052486 0.011459 0.041028 10.288646 8.286382 4.016966 1.197328 11.276031 0.580750 11.303526 0.000001 324 N 2.381936 0.502338 24.767186 -0.168338 36.578693 0.49472105E+03 0.11869730E+05 9.460066 7.352613 -0.230645 1.967207 0.998113 27.340582 76.356418 0.622976 0.409783 -1.081358 0.015214 -0.079006 0.075964 0.110652 0.012240 -0.008689 0.021648 0.058183 -0.053790 -0.043417 0.002536 0.040881 11.519893 11.206111 -0.291851 2.096283 11.540129 -6.441870 11.813438 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000008 The total net atomic charge of the unit cell is -0.000009 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= 529499 The rms potential error without charges in kcal/mol is= 6.67758 The rms potential error with partial charges in kcal/mol is= 1.40951 The RRMSE value at monopole order= 0.21108 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.39126 The RRMSE value at monopole order with cloud penetration is= 0.20835 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.61601 The RRMSE value at dipole order= 0.09225 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.59951 The RRMSE value at dipole order with cloud penetration= 0.08978 ****************************************************** 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.