130 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.493000 0.000000 0.000000 }, { -0.433633 13.217889 0.000000 }, { -2.973088 -6.110132 14.741264 }] Er 5.964210 2.027319 12.453862 1.886546 Er 0.122069 5.080438 2.287402 1.886546 H -1.319893 4.691944 10.495780 0.162403 H 0.098425 4.992226 9.819156 0.158455 H -1.117446 6.012983 9.614252 0.149447 H 5.785007 1.205648 8.657544 0.148721 H 5.214997 1.401320 7.174573 0.159672 H 6.492438 0.470619 7.423701 0.143038 H 5.832466 6.001739 11.586634 0.166408 H 4.969940 7.350175 11.573366 0.157050 H 6.562031 7.417075 11.421531 0.148975 H -0.315869 9.994708 1.015673 0.156752 H 0.516970 10.754814 2.150750 0.152244 H 8.410951 10.746646 2.202345 0.148668 H 4.981156 9.582610 1.493290 0.154434 H 6.157781 8.670602 2.079992 0.145889 H 6.321053 9.363641 0.647141 0.171511 H 4.211762 -1.456638 14.139820 0.155588 H 3.016826 -2.490950 14.393370 0.172508 H 3.199322 -1.814683 12.953149 0.142713 H -1.930608 -0.675827 11.257903 0.086104 H 7.355691 -2.498988 9.858957 0.119839 H 2.766659 -2.741924 9.124842 0.118213 H 1.038264 -1.321062 9.533175 0.113596 H 0.135719 0.743773 10.632874 0.120531 H 0.562720 2.625591 11.890304 0.136973 H 2.764680 3.107708 12.563979 0.105864 H 5.266876 -3.080352 9.045240 0.116754 H 7.406172 2.415813 4.245484 0.162403 H 5.987854 2.115531 4.922108 0.158455 H 7.203725 1.094774 5.127012 0.149448 H 0.301272 5.902109 6.083720 0.148721 H 0.871282 5.706437 7.566691 0.159672 H -0.406159 6.637138 7.317563 0.143039 H 0.253813 1.106018 3.154630 0.166408 H 1.116339 -0.242418 3.167898 0.157049 H -0.475752 -0.309318 3.319733 0.148974 H 6.402148 -2.886951 13.725591 0.156752 H 5.569309 -3.647057 12.590514 0.152244 H -2.324672 -3.638889 12.538919 0.148668 H 1.105123 -2.474853 13.247974 0.154434 H -0.071502 -1.562845 12.661272 0.145889 H -0.234774 -2.255884 14.094123 0.171511 H 1.874517 8.564395 0.601444 0.155588 H 3.069453 9.598707 0.347894 0.172508 H 2.886957 8.922440 1.788115 0.142713 H 8.016887 7.783584 3.483361 0.086104 H -1.269412 9.606745 4.882307 0.119840 H 3.319620 9.849681 5.616422 0.118213 H 5.048015 8.428819 5.208089 0.113597 H 5.950560 6.363984 4.108390 0.120531 H 5.523559 4.482166 2.850960 0.136973 H 3.321599 4.000049 2.177285 0.105864 H 0.819403 10.188109 5.696024 0.116754 C 7.365327 6.771226 0.459927 0.710909 C 5.881619 6.697368 0.210800 -0.185259 C 5.081215 7.745385 0.616185 0.085960 C 2.400486 -0.553270 14.332931 0.085441 C 6.020250 4.572152 13.498575 0.616784 C 6.044919 5.881834 14.136872 -0.148161 C -0.335619 12.067535 0.769494 0.084598 C 5.956814 7.048773 13.349689 0.093142 C 6.871270 2.821637 9.988680 0.615981 C 7.343031 3.186735 8.610372 -0.158223 C 6.920433 2.459949 7.522467 0.092037 C -1.298995 4.315119 8.480649 0.081377 C -0.872590 5.067842 9.710071 -0.488694 C 6.027020 1.283333 7.711155 -0.489779 C 5.818435 6.945222 11.851976 -0.488064 C -0.300613 10.772246 1.611220 -0.491555 C 5.687380 8.942403 1.264800 -0.493787 C 3.281741 -1.673574 13.920176 -0.494346 C 6.705881 -0.873759 10.896742 0.134593 C 6.591470 -1.981295 10.080076 -0.138827 C 2.927569 -1.916092 9.565606 -0.157573 C 1.903999 -1.094837 9.851587 -0.125516 C 2.058859 0.073651 10.594546 0.060542 C 3.372322 0.414187 11.029414 0.123831 C 1.020353 0.934635 10.921802 -0.071719 C 1.270624 2.040500 11.650021 -0.093395 C 2.601868 2.321879 12.055406 0.136743 C 4.485621 -0.421483 10.708054 0.132583 C 4.261891 -1.544394 9.925293 0.059874 C 5.366804 -2.317330 9.602459 -0.087078 C -1.279048 0.336531 14.281337 0.710909 C 0.204660 0.410389 14.530464 -0.185259 C 1.005064 -0.637628 14.125079 0.085960 C 3.685793 7.661027 0.408333 0.085442 C 0.066029 2.535605 1.242689 0.616784 C 0.041360 1.225923 0.604392 -0.148160 C 6.421898 -4.959778 13.971770 0.084597 C 0.129465 0.058984 1.391575 0.093141 C -0.784991 4.286120 4.752584 0.615981 C -1.256752 3.921022 6.130892 -0.158223 C -0.834154 4.647808 7.218797 0.092039 C 7.385274 2.792638 6.260615 0.081379 C 6.958869 2.039915 5.031193 -0.488694 C 0.059259 5.824424 7.030109 -0.489780 C 0.267844 0.162535 2.889288 -0.488064 C 6.386892 -3.664489 13.130044 -0.491555 C 0.398899 -1.834646 13.476464 -0.493787 C 2.804538 8.781331 0.821088 -0.494346 C -0.619602 7.981516 3.844522 0.134593 C -0.505191 9.089052 4.661188 -0.138827 C 3.158710 9.023849 5.175658 -0.157573 C 4.182280 8.202594 4.889677 -0.125517 C 4.027420 7.034106 4.146718 0.060542 C 2.713957 6.693570 3.711850 0.123831 C 5.065926 6.173122 3.819462 -0.071719 C 4.815655 5.067257 3.091243 -0.093395 C 3.484411 4.785878 2.685858 0.136743 C 1.600658 7.529240 4.033210 0.132583 C 1.824388 8.652151 4.815971 0.059874 C 0.719475 9.425087 5.138805 -0.087078 N 3.622934 1.538557 11.757632 -0.351193 N 5.699699 -0.062180 11.209257 -0.357743 N 2.463345 5.569200 2.983632 -0.351193 N 0.386580 7.169937 3.532007 -0.357743 O 5.093846 1.320690 14.381577 -0.696583 O 7.804190 6.203432 1.453489 -0.634292 O 4.882548 3.993408 13.191957 -0.660574 O -2.431150 3.934214 13.219966 -0.621418 O -1.883452 2.140842 10.728692 -0.636888 O 5.712490 3.123167 10.364583 -0.642629 O 0.992433 5.787067 0.359687 -0.696583 O -1.717911 0.904325 13.287775 -0.634291 O 1.203731 3.114349 1.549307 -0.660574 O 8.517429 3.173543 1.521298 -0.621418 O 7.969731 4.966915 4.012572 -0.636888 O 0.373789 3.984590 4.376681 -0.642628 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 Er 5.964210 2.027319 12.453862 1.886546 152.405939 0.35315145E+04 0.12411233E+06 19.420409 16.628866 2.411732 2.489668 0.999316 73.374942 173.340988 0.593549 0.293627 -1.311553 0.054474 0.046707 0.063928 0.096103 -0.024734 -0.019766 -0.042997 0.004970 0.173938 -0.070144 -0.006018 0.076163 23.106962 19.938919 2.895526 -2.644027 22.491165 -1.863809 26.890801 -0.000006 2 Er 0.122069 5.080438 2.287402 1.886546 152.405944 0.35315144E+04 0.12411233E+06 19.420411 16.628867 2.411733 2.489668 0.999316 73.374939 173.340985 0.593549 0.293627 -1.311552 -0.054477 -0.046712 -0.063918 0.096100 -0.024734 -0.019767 -0.042998 0.004971 0.173938 -0.070145 -0.006018 0.076163 23.106964 19.938922 2.895528 -2.644029 22.491165 -1.863814 26.890806 -0.000005 3 H -1.319893 4.691944 10.495780 0.162403 1.020871 0.73699821E+01 0.71388753E+02 1.721941 1.618153 -1.200483 2.325705 0.996570 3.509574 9.988238 0.474612 1.332307 -0.696868 -0.010830 -0.011790 0.013069 0.020666 0.002410 -0.000189 0.000786 0.002665 0.012208 -0.004855 0.000703 0.004153 1.781124 1.568042 0.171397 -0.405517 1.597659 -0.285991 2.177669 0.000001 4 H 0.098425 4.992226 9.819156 0.158455 1.031857 0.77920692E+01 0.74658013E+02 1.587300 1.551773 -0.834911 2.487206 0.999719 3.125389 8.157094 0.551630 1.158870 -0.739740 0.013525 -0.008361 -0.002641 0.016118 -0.004005 -0.000238 0.003348 0.008755 0.001989 -0.007426 0.001381 0.006045 1.579940 2.018132 -0.054304 0.118328 1.306365 -0.048428 1.415324 0.000002 5 H -1.117446 6.012983 9.614252 0.149447 1.074114 0.80650717E+01 0.77951676E+02 1.624508 1.572349 -0.900496 2.445358 0.999475 3.227068 8.462820 0.551275 1.149531 -0.741145 -0.008089 0.007442 -0.006849 0.012951 -0.003827 0.004023 -0.001602 -0.001472 0.005093 -0.005527 -0.000868 0.006395 1.628742 1.329822 -0.189555 -0.063825 2.099449 -0.013620 1.456955 0.000001 6 H 5.785007 1.205648 8.657544 0.148721 1.043896 0.75734466E+01 0.74457492E+02 1.793510 1.672495 -1.402861 2.219246 0.993791 3.816823 11.235115 0.449805 1.385056 -0.684605 -0.002106 0.008130 0.019622 0.021344 -0.000215 -0.002045 -0.001939 0.004456 0.006451 -0.004068 0.000031 0.004037 1.878980 1.492943 0.157102 -0.331172 1.506206 -0.224249 2.637792 -0.000001 7 H 5.214997 1.401320 7.174573 0.159672 1.031577 0.78287876E+01 0.75186953E+02 1.601501 1.568093 -0.812762 2.500885 0.999774 3.096239 8.121883 0.541474 1.177824 -0.735875 -0.010951 0.013383 -0.007793 0.018967 -0.004209 0.002164 -0.003225 0.003433 -0.008085 -0.005045 -0.002179 0.007224 1.591422 1.824633 -0.001264 0.322903 1.298512 -0.091124 1.651123 -0.000001 8 H 6.492438 0.470619 7.423701 0.143038 1.173202 0.94223393E+01 0.95166739E+02 1.760004 1.730648 -1.008612 2.389045 0.999169 3.433788 9.360345 0.508733 1.192038 -0.730700 0.014572 -0.002583 -0.003810 0.015282 -0.003886 -0.002674 0.002156 0.008823 -0.012432 -0.005580 -0.003201 0.008781 1.741383 1.522657 -0.234608 -0.157203 2.071483 0.137701 1.630010 -0.000002 9 H 5.832466 6.001739 11.586634 0.166408 1.027140 0.73093434E+01 0.70451818E+02 1.714341 1.600575 -1.157252 2.350331 0.996819 3.413803 9.600788 0.483490 1.314332 -0.701258 -0.000819 -0.021487 -0.000403 0.021506 -0.000648 0.001667 0.003309 -0.005720 0.005189 -0.004630 -0.000599 0.005229 1.781637 1.309308 -0.070616 -0.047526 2.482998 0.296238 1.552605 0.000002 10 H 4.969940 7.350175 11.573366 0.157050 1.045236 0.78973866E+01 0.75747907E+02 1.587826 1.551929 -0.868717 2.467670 0.999656 3.109368 8.059133 0.558377 1.143645 -0.743891 -0.014698 0.001898 0.005134 0.015684 -0.002704 -0.001566 0.003491 0.011321 -0.004371 -0.007265 -0.000367 0.007632 1.579918 1.762499 -0.307656 0.218830 1.580836 -0.079919 1.396417 0.000003 11 H 6.562031 7.417075 11.421531 0.148975 1.049754 0.80148118E+01 0.77623467E+02 1.621435 1.585457 -0.904275 2.443787 0.999505 3.262834 8.666482 0.537724 1.176107 -0.734278 0.013765 0.003890 0.003016 0.014618 0.004727 0.002001 0.001590 0.008984 -0.002257 -0.006235 -0.001391 0.007626 1.612671 1.627650 0.229189 -0.300738 1.651383 -0.117020 1.558979 0.000003 12 H -0.315869 9.994708 1.015673 0.156752 0.911426 0.66852992E+01 0.63978602E+02 1.671134 1.599951 -1.259755 2.293573 0.995045 3.681532 10.841047 0.445726 1.435899 -0.675591 -0.000419 -0.012609 -0.016122 0.020471 0.000706 0.000780 0.001276 -0.009245 -0.007679 -0.003824 -0.002336 0.006161 1.720400 1.388276 -0.000830 0.018278 2.070301 0.368524 1.702623 -0.000001 13 H 0.516970 10.754814 2.150750 0.152244 1.045753 0.81768191E+01 0.80922176E+02 1.730170 1.691884 -0.960848 2.428587 0.998306 3.468971 9.833175 0.471449 1.312767 -0.702610 0.016797 0.004339 0.000184 0.017349 0.000983 0.003224 -0.000434 0.008326 -0.022524 -0.008204 -0.000445 0.008649 1.736672 1.927812 -0.158486 0.380686 1.604296 -0.081438 1.677908 0.000002 14 H 8.410951 10.746646 2.202345 0.148668 1.079081 0.85673525E+01 0.85498341E+02 1.742805 1.712729 -0.986875 2.409549 0.998456 3.484156 9.810893 0.478006 1.283991 -0.708857 -0.016556 0.005053 0.001015 0.017339 -0.002745 -0.005645 -0.000266 0.010789 -0.019549 -0.008590 -0.002419 0.011009 1.740338 1.880596 0.112149 -0.356569 1.611960 -0.082693 1.728458 0.000003 15 H 4.981156 9.582610 1.493290 0.154434 1.071446 0.80425552E+01 0.77918154E+02 1.644087 1.588163 -1.036773 2.388244 0.998972 3.234893 8.578829 0.537569 1.176055 -0.734675 -0.016455 0.006922 -0.003746 0.018241 -0.002030 0.000703 0.003081 -0.005479 -0.019503 -0.007391 0.000182 0.007209 1.654102 1.993040 -0.315407 -0.115627 1.630650 0.132193 1.338617 0.000003 16 H 6.157781 8.670602 2.079992 0.145889 1.019403 0.77808032E+01 0.76376993E+02 1.721143 1.663709 -1.014173 2.395033 0.997911 3.579199 10.245494 0.467742 1.334017 -0.696829 0.006068 -0.011898 0.007503 0.015319 -0.002887 0.006189 -0.004082 -0.003615 0.007136 -0.007062 -0.002250 0.009312 1.744063 1.772582 -0.067953 0.410758 1.442985 -0.186707 2.016623 0.000000 17 H 6.321053 9.363641 0.647141 0.171511 0.982000 0.72362806E+01 0.69952563E+02 1.702253 1.623346 -1.149873 2.354532 0.997132 3.452711 9.899004 0.463959 1.365645 -0.690803 0.011201 0.004826 -0.018501 0.022160 0.001778 -0.001149 -0.000013 -0.000513 -0.002352 -0.002056 -0.000328 0.002384 1.748226 1.955667 0.397803 -0.402042 1.611300 -0.237601 1.677712 0.000002 18 H 4.211762 -1.456638 14.139820 0.155588 0.927441 0.68650013E+01 0.66286183E+02 1.705417 1.632192 -1.338717 2.258434 0.993549 3.761009 11.207541 0.435904 1.455235 -0.671804 0.016105 0.007473 0.008259 0.019582 0.001590 -0.001457 0.000895 0.007752 -0.013919 -0.005181 -0.001470 0.006651 1.762224 2.379747 0.036994 0.199735 1.483016 0.065025 1.423910 -0.000001 19 H 3.016826 -2.490950 14.393370 0.172508 1.013698 0.77601137E+01 0.74896715E+02 1.635565 1.605314 -0.764627 2.539994 0.999859 3.086652 8.308453 0.509598 1.245327 -0.720526 -0.006860 -0.010625 0.015535 0.020032 0.002899 -0.007477 -0.004304 -0.003872 -0.002387 -0.008733 -0.001097 0.009830 1.632510 1.519840 0.069693 -0.069902 1.880328 -0.316844 1.497362 0.000005 20 H 3.199322 -1.814683 12.953149 0.142713 1.114831 0.88852349E+01 0.90215857E+02 1.826336 1.778407 -1.241769 2.284872 0.995930 3.754542 10.952333 0.451926 1.334826 -0.696298 -0.004488 0.003236 -0.013373 0.014472 -0.002859 0.002222 0.001213 0.000822 0.014931 -0.005900 0.000263 0.005637 1.828811 1.604793 -0.047567 -0.022776 1.458533 0.091998 2.423108 0.000001 21 H -1.930608 -0.675827 11.257903 0.086104 1.119527 0.77450914E+01 0.76352151E+02 1.857328 1.677173 -1.199902 2.297081 0.994613 3.870988 11.302987 0.456195 1.361948 -0.689477 0.041389 0.010415 0.017704 0.046205 0.000990 0.003266 0.006103 0.017049 -0.022057 -0.012481 -0.000488 0.012969 1.987385 2.682044 0.263727 0.507945 1.569126 0.087057 1.710987 0.000000 22 H 7.355691 -2.498988 9.858957 0.119839 1.116352 0.78899630E+01 0.75723060E+02 1.658592 1.553290 -0.786997 2.503236 0.999660 3.172789 8.248835 0.556534 1.146730 -0.742760 0.027381 -0.022337 -0.009246 0.036526 -0.005576 0.002592 0.015682 0.008886 -0.031000 -0.022332 0.008082 0.014250 1.700888 1.999183 -0.386735 -0.166709 1.657855 0.126316 1.445627 0.000000 23 H 2.766659 -2.741924 9.124842 0.118213 1.200448 0.85443736E+01 0.83771278E+02 1.751898 1.623409 -0.872073 2.463484 0.998906 3.272611 8.639141 0.540113 1.156663 -0.740119 -0.011281 -0.034505 -0.012566 0.038416 0.002262 0.005425 0.011509 0.003421 -0.051175 -0.022250 0.007017 0.015232 1.814483 1.529165 0.141981 0.111149 2.171496 0.536586 1.742788 0.000001 24 H 1.038264 -1.321062 9.533175 0.113596 1.116628 0.79618764E+01 0.76873592E+02 1.681086 1.576223 -0.788453 2.500493 0.999469 3.253964 8.589569 0.542117 1.170175 -0.736254 -0.031180 -0.007624 -0.014883 0.035381 -0.002006 0.007047 0.010469 0.003747 -0.032716 -0.018399 0.007754 0.010645 1.725271 2.239584 0.157437 0.270684 1.427037 0.137625 1.509193 0.000000 25 H 0.135719 0.743773 10.632874 0.120531 1.116335 0.78888943E+01 0.77722372E+02 1.822476 1.673033 -1.105092 2.356035 0.996182 3.640131 10.446398 0.467253 1.330528 -0.697134 -0.036605 -0.002049 -0.009142 0.037784 0.004343 0.002989 0.008901 0.007932 -0.006107 -0.011484 0.000551 0.010934 1.925842 2.732096 0.037237 0.312191 1.508949 0.020293 1.536480 -0.000001 26 H 0.562720 2.625591 11.890304 0.136973 1.018446 0.71762801E+01 0.68738922E+02 1.696192 1.585819 -0.854583 2.492565 0.999107 3.328027 9.280300 0.486590 1.314133 -0.702441 -0.035358 0.022912 0.011865 0.043771 -0.006870 -0.001910 0.013363 -0.000358 -0.027231 -0.017405 0.000699 0.016706 1.760587 2.110817 -0.492702 -0.105563 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0.70451768E+02 1.714340 1.600574 -1.157250 2.350332 0.996819 3.413802 9.600782 0.483490 1.314331 -0.701258 0.000819 0.021487 0.000403 0.021506 -0.000648 0.001667 0.003309 -0.005719 0.005189 -0.004630 -0.000599 0.005229 1.781636 1.309307 -0.070616 -0.047526 2.482996 0.296238 1.552604 0.000002 36 H 1.116339 -0.242418 3.167898 0.157049 1.045236 0.78973871E+01 0.75747913E+02 1.587826 1.551929 -0.868716 2.467670 0.999656 3.109368 8.059133 0.558377 1.143646 -0.743891 0.014698 -0.001898 -0.005134 0.015684 -0.002704 -0.001566 0.003491 0.011321 -0.004371 -0.007265 -0.000367 0.007632 1.579918 1.762500 -0.307656 0.218830 1.580836 -0.079919 1.396418 0.000003 37 H -0.475752 -0.309318 3.319733 0.148974 1.049756 0.80148380E+01 0.77623801E+02 1.621439 1.585461 -0.904277 2.443786 0.999505 3.262839 8.666506 0.537723 1.176109 -0.734277 -0.013765 -0.003890 -0.003016 0.014618 0.004727 0.002001 0.001590 0.008984 -0.002257 -0.006234 -0.001391 0.007625 1.612675 1.627654 0.229190 -0.300740 1.651387 -0.117020 1.558984 0.000003 38 H 6.402148 -2.886951 13.725591 0.156752 0.911427 0.66853061E+01 0.63978683E+02 1.671135 1.599952 -1.259755 2.293572 0.995045 3.681534 10.841054 0.445726 1.435898 -0.675591 0.000419 0.012609 0.016122 0.020471 0.000706 0.000780 0.001276 -0.009245 -0.007679 -0.003824 -0.002336 0.006161 1.720401 1.388277 -0.000830 0.018278 2.070303 0.368524 1.702624 -0.000001 39 H 5.569309 -3.647057 12.590514 0.152244 1.045754 0.81768239E+01 0.80922231E+02 1.730170 1.691884 -0.960848 2.428587 0.998306 3.468972 9.833177 0.471450 1.312767 -0.702610 -0.016797 -0.004339 -0.000184 0.017349 0.000983 0.003224 -0.000434 0.008326 -0.022524 -0.008204 -0.000445 0.008649 1.736672 1.927812 -0.158486 0.380686 1.604296 -0.081438 1.677908 0.000002 40 H -2.324672 -3.638889 12.538919 0.148668 1.079080 0.85673426E+01 0.85498204E+02 1.742803 1.712727 -0.986874 2.409549 0.998456 3.484153 9.810877 0.478006 1.283989 -0.708857 0.016556 -0.005053 -0.001015 0.017339 -0.002745 -0.005645 -0.000266 0.010789 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0.90215822E+02 1.826336 1.778407 -1.241768 2.284872 0.995930 3.754542 10.952333 0.451926 1.334826 -0.696298 0.004488 -0.003236 0.013373 0.014472 -0.002859 0.002222 0.001213 0.000822 0.014931 -0.005900 0.000263 0.005637 1.828811 1.604793 -0.047567 -0.022776 1.458533 0.091998 2.423108 0.000001 47 H 8.016887 7.783584 3.483361 0.086104 1.119527 0.77450914E+01 0.76352151E+02 1.857328 1.677173 -1.199902 2.297081 0.994613 3.870988 11.302987 0.456195 1.361948 -0.689477 -0.041389 -0.010415 -0.017704 0.046205 0.000990 0.003266 0.006103 0.017049 -0.022057 -0.012481 -0.000488 0.012969 1.987385 2.682044 0.263727 0.507945 1.569126 0.087057 1.710987 0.000000 48 H -1.269412 9.606745 4.882307 0.119840 1.116352 0.78899598E+01 0.75723025E+02 1.658592 1.553289 -0.786997 2.503237 0.999660 3.172789 8.248836 0.556534 1.146730 -0.742760 -0.027381 0.022337 0.009246 0.036526 -0.005576 0.002592 0.015682 0.008886 -0.031000 -0.022332 0.008082 0.014250 1.700888 1.999182 -0.386735 -0.166709 1.657855 0.126316 1.445627 -0.000000 49 H 3.319620 9.849681 5.616422 0.118213 1.200448 0.85443728E+01 0.83771277E+02 1.751899 1.623409 -0.872072 2.463484 0.998906 3.272611 8.639144 0.540112 1.156664 -0.740119 0.011281 0.034505 0.012566 0.038416 0.002262 0.005425 0.011509 0.003421 -0.051175 -0.022250 0.007017 0.015232 1.814484 1.529166 0.141981 0.111149 2.171497 0.536586 1.742788 0.000001 50 H 5.048015 8.428819 5.208089 0.113597 1.116627 0.79618710E+01 0.76873538E+02 1.681086 1.576223 -0.788451 2.500494 0.999469 3.253963 8.589570 0.542117 1.170177 -0.736254 0.031180 0.007624 0.014883 0.035381 -0.002006 0.007047 0.010469 0.003747 -0.032716 -0.018399 0.007754 0.010645 1.725272 2.239584 0.157437 0.270684 1.427038 0.137625 1.509193 0.000001 51 H 5.950560 6.363984 4.108390 0.120531 1.116335 0.78888924E+01 0.77722356E+02 1.822477 1.673033 -1.105091 2.356035 0.996182 3.640131 10.446401 0.467253 1.330529 -0.697134 0.036605 0.002049 0.009142 0.037784 0.004343 0.002989 0.008901 0.007932 -0.006107 -0.011484 0.000551 0.010934 1.925842 2.732097 0.037237 0.312191 1.508949 0.020293 1.536480 -0.000001 52 H 5.523559 4.482166 2.850960 0.136973 1.018445 0.71762719E+01 0.68738826E+02 1.696192 1.585819 -0.854582 2.492565 0.999107 3.328025 9.280294 0.486590 1.314133 -0.702441 0.035358 -0.022912 -0.011866 0.043771 -0.006870 -0.001910 0.013363 -0.000358 -0.027231 -0.017405 0.000699 0.016706 1.760586 2.110816 -0.492702 -0.105563 1.710087 0.080081 1.460854 0.000002 53 H 3.321599 4.000049 2.177285 0.105864 1.212993 0.89094305E+01 0.89307152E+02 1.842168 1.717436 -0.963604 2.423294 0.997724 3.483615 9.660670 0.492184 1.241488 -0.718685 -0.007662 -0.043589 -0.027940 0.052339 -0.008100 -0.002590 0.012302 -0.007622 -0.015247 -0.013417 -0.004360 0.017778 1.883922 1.688290 0.261055 0.158171 2.171137 0.463941 1.792339 0.000004 54 H 0.819403 10.188109 5.696024 0.116754 1.138071 0.80142113E+01 0.77347082E+02 1.695559 1.576304 -0.782141 2.508427 0.999581 3.191703 8.367290 0.545849 1.162654 -0.738954 0.001674 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0.11064982E+05 7.989061 6.985947 0.002879 1.951578 0.997989 32.970940 96.726448 0.645582 0.396135 -1.073953 -0.044749 -0.079634 0.003576 0.091416 -0.007447 -0.009435 -0.002429 0.016829 -0.013444 -0.013628 -0.003033 0.016661 8.471088 7.500137 2.289401 -1.232525 8.645068 -1.542240 9.268061 -0.000013 99 C 0.267844 0.162535 2.889288 -0.488064 27.976333 0.45175884E+03 0.10722665E+05 7.801698 6.879284 0.159270 2.003859 0.998639 32.351368 93.434112 0.656900 0.392836 -1.079882 -0.004282 0.005840 -0.081717 0.082037 0.008601 0.004492 0.021125 0.021747 0.055054 -0.030565 0.000772 0.029793 8.125985 5.619869 -0.346880 0.037659 9.068272 0.838024 9.689815 -0.000007 100 C 6.386892 -3.664489 13.130044 -0.491555 30.481999 0.49973010E+03 0.12187292E+05 8.330359 7.240703 -0.011560 1.948121 0.997529 33.159775 97.675490 0.638377 0.393421 -1.077448 0.000504 -0.068164 0.057649 0.089275 -0.002239 -0.001977 -0.006618 -0.012979 -0.089855 -0.030918 0.008336 0.022582 9.233319 6.484365 -0.480594 0.349679 12.996828 -1.960387 8.218762 -0.000000 101 C 0.398899 -1.834646 13.476464 -0.493787 27.395789 0.45570153E+03 0.10866556E+05 7.693957 6.893038 0.109836 1.990074 0.998054 32.609757 95.163279 0.656935 0.390996 -1.078485 0.032249 0.060070 0.047179 0.082911 -0.001015 0.018823 0.003824 -0.012696 -0.062272 -0.031209 0.013905 0.017304 8.074100 9.279851 1.599665 0.357005 8.110471 0.789410 6.831977 0.000003 102 C 2.804538 8.781331 0.821088 -0.494346 28.058349 0.47102402E+03 0.11343222E+05 7.847482 7.013386 0.031149 1.962832 0.997831 33.019995 97.341482 0.649485 0.391601 -1.076353 0.037986 -0.056030 -0.034414 0.075938 -0.016065 -0.008727 0.003306 -0.000474 -0.013375 -0.015533 -0.005619 0.021152 8.380343 10.035987 -2.180264 -0.491562 8.162635 0.525583 6.942407 -0.000001 103 C -0.619602 7.981516 3.844522 0.134593 25.967307 0.33340580E+03 0.73812731E+04 7.816686 6.228392 0.104826 2.060668 0.999504 25.792338 73.443338 0.634071 0.436325 -1.045276 0.054253 -0.015547 -0.003258 0.056530 0.020435 -0.008093 -0.055149 0.017815 0.072425 -0.060825 -0.005171 0.065996 8.757473 11.373935 -0.592536 1.404174 8.394365 2.075776 6.504118 0.000003 104 C -0.505191 9.089052 4.661188 -0.138827 29.646010 0.41006749E+03 0.94769395E+04 8.224962 6.719638 0.324715 2.084779 0.999809 28.523076 80.634495 0.641838 0.412922 -1.069135 0.021684 0.001160 -0.005409 0.022378 -0.010515 -0.003654 0.009210 -0.006744 -0.035982 -0.015421 -0.004523 0.019944 8.864008 10.837904 -0.445362 1.064042 8.795162 2.481611 6.958959 -0.000008 105 C 3.158710 9.023849 5.175658 -0.157573 34.241229 0.43616477E+03 0.10240699E+05 9.014190 6.901553 0.160507 2.011318 0.999770 29.696838 84.725617 0.637020 0.409519 -1.070936 -0.016270 -0.005969 -0.017527 0.024648 0.010628 0.008649 0.017254 -0.014600 -0.072611 -0.030873 -0.000788 0.031661 10.015633 13.451101 -0.989752 0.625665 9.638806 3.111597 6.956991 -0.000009 106 C 4.182280 8.202594 4.889677 -0.125517 32.211232 0.41449076E+03 0.96221633E+04 8.689212 6.763003 0.176998 2.026147 0.999826 29.082130 82.884216 0.637606 0.413805 -1.066646 -0.007278 -0.018930 -0.009223 0.022280 0.008287 0.012594 -0.011611 0.012678 -0.016092 -0.023082 0.006615 0.016467 9.490935 11.274008 -1.811009 -0.035046 9.953421 3.567105 7.245377 -0.000009 107 C 4.027420 7.034106 4.146718 0.060542 32.149545 0.39311147E+03 0.89816742E+04 8.810894 6.658046 0.016402 2.026192 0.999445 26.114303 73.190648 0.633951 0.422872 -1.063735 0.019318 0.010383 0.006783 0.022956 0.001804 -0.002448 0.003812 -0.026909 0.019124 -0.017079 0.004476 0.012603 10.089386 13.117856 -2.449566 -0.225036 10.205461 3.421147 6.944840 -0.000003 108 C 2.713957 6.693570 3.711850 0.123831 32.722748 0.40290032E+03 0.93310102E+04 9.159177 6.903933 -0.228308 1.945607 0.999217 26.696315 77.177005 0.596140 0.443636 -1.043302 -0.001621 -0.055093 -0.029128 0.062340 -0.008299 -0.013122 -0.017792 -0.059300 0.077678 -0.047172 0.007134 0.040038 10.682416 15.225401 -2.441538 -0.399687 9.872630 3.025210 6.949218 -0.000001 109 C 5.065926 6.173122 3.819462 -0.071719 30.313416 0.40767398E+03 0.94752869E+04 8.608841 6.854892 -0.058226 1.976623 0.998892 28.437521 82.524477 0.609687 0.432235 -1.049463 -0.003728 -0.010018 -0.008727 0.013799 0.003078 -0.009765 -0.026440 0.005203 0.079645 -0.028688 -0.012526 0.041214 9.647201 13.590583 -2.453226 0.279182 8.870488 2.177884 6.480533 -0.000006 110 C 4.815655 5.067257 3.091243 -0.093395 29.200355 0.41630932E+03 0.96814933E+04 8.281303 6.852492 0.090747 2.024794 0.999275 28.140747 80.449361 0.622684 0.422973 -1.060103 0.001820 0.017135 -0.001591 0.017305 0.000195 -0.008232 -0.007669 0.007700 0.013165 -0.011411 -0.001924 0.013335 9.076671 12.991444 -0.973414 1.136484 7.879773 1.764017 6.358798 -0.000005 111 C 3.484411 4.785878 2.685858 0.136743 25.039178 0.32324767E+03 0.70857135E+04 7.551974 6.096801 0.026687 2.037787 0.999315 25.489238 71.706543 0.647975 0.431221 -1.050652 -0.028558 0.032633 0.021231 0.048282 0.012113 -0.023552 -0.028377 -0.064615 0.111490 -0.057175 -0.005096 0.062271 8.342830 11.572356 -0.365126 0.737018 7.579821 2.021552 5.876311 -0.000002 112 C 1.600658 7.529240 4.033210 0.132583 32.885488 0.39235647E+03 0.90387832E+04 9.191090 6.815526 -0.248027 1.940243 0.999280 26.585714 76.987414 0.598863 0.443965 -1.041722 -0.062450 -0.008322 -0.015954 0.064990 -0.003216 -0.003063 -0.034752 0.027901 0.027407 -0.042463 0.009730 0.032734 10.834252 15.537281 -2.108119 -0.088553 9.838388 2.981526 7.127088 -0.000001 113 C 1.824388 8.652151 4.815971 0.059874 32.645087 0.40044513E+03 0.91944660E+04 8.907448 6.733396 -0.051588 2.001748 0.999454 26.288815 73.936753 0.628299 0.424577 -1.062335 0.013472 0.012597 0.014727 0.023603 -0.006009 0.007917 -0.006126 0.027649 -0.041832 -0.017928 -0.006275 0.024202 10.057652 14.422023 -1.208394 0.554365 9.043479 2.836042 6.707453 0.000002 114 C 0.719475 9.425087 5.138805 -0.087078 30.244931 0.39618212E+03 0.90869228E+04 8.383439 6.625769 0.299344 2.080649 0.999822 28.100159 79.406404 0.642651 0.415536 -1.066345 -0.006267 -0.006286 -0.013639 0.016273 0.006562 -0.002013 -0.006598 -0.041979 0.028345 -0.026744 0.005514 0.021229 9.220373 11.818206 -1.311472 0.724124 8.832000 2.727376 7.010915 -0.000005 115 N 3.622934 1.538557 11.757632 -0.351193 41.601423 0.63370333E+03 0.16127551E+05 10.057828 8.236932 -0.185057 1.930429 0.998185 30.618869 87.226557 0.599442 0.401491 -1.090105 -0.189114 -0.032164 -0.067136 0.203239 -0.037967 -0.055664 -0.011188 -0.210106 0.158890 -0.153769 0.068436 0.085333 11.132561 13.487013 -1.892435 -0.941902 11.602267 3.503757 8.308404 -0.000012 116 N 5.699699 -0.062180 11.209257 -0.357743 43.752494 0.63825692E+03 0.16274771E+05 10.447710 8.272583 -0.161707 1.941293 0.997984 30.568493 87.206046 0.597405 0.402085 -1.089553 -0.025189 -0.161524 -0.114231 0.199432 -0.018023 -0.009185 -0.091615 0.134749 -0.035702 -0.133479 0.057491 0.075988 12.087576 18.583167 -1.606773 0.982957 9.926054 1.588721 7.753505 -0.000011 117 N 2.463345 5.569200 2.983632 -0.351193 41.601430 0.63370350E+03 0.16127556E+05 10.057829 8.236933 -0.185057 1.930429 0.998185 30.618873 87.226576 0.599442 0.401491 -1.090105 0.189114 0.032164 0.067136 0.203239 -0.037967 -0.055664 -0.011188 -0.210105 0.158890 -0.153769 0.068436 0.085333 11.132563 13.487016 -1.892435 -0.941902 11.602267 3.503756 8.308404 -0.000011 118 N 0.386580 7.169937 3.532007 -0.357743 43.752493 0.63825691E+03 0.16274771E+05 10.447710 8.272583 -0.161706 1.941294 0.997984 30.568493 87.206044 0.597405 0.402085 -1.089553 0.025189 0.161524 0.114231 0.199432 -0.018024 -0.009185 -0.091615 0.134749 -0.035702 -0.133479 0.057491 0.075988 12.087575 18.583167 -1.606773 0.982957 9.926054 1.588721 7.753505 -0.000010 119 O 5.093846 1.320690 14.381577 -0.696583 49.858064 0.76670651E+03 0.20154386E+05 10.806395 8.649077 0.041993 2.025781 0.995108 30.483420 83.965865 0.636831 0.365883 -1.132869 -0.016650 -0.014903 0.080210 0.083264 0.009028 -0.045818 0.018019 -0.091288 -0.010834 -0.076234 0.022630 0.053605 12.918598 14.563312 4.289894 -5.550047 10.295356 -5.013954 13.897128 -0.000016 120 O 7.804190 6.203432 1.453489 -0.634292 47.578695 0.66993982E+03 0.17022510E+05 10.504183 8.090829 0.002632 2.043798 0.993107 28.815518 77.973784 0.657865 0.366422 -1.132724 -0.038613 0.027704 -0.017178 0.050533 -0.015648 0.006084 0.016561 -0.122528 0.103511 -0.081060 0.023971 0.057090 12.795304 13.660420 -3.344409 6.026475 9.165157 -4.865834 15.560334 -0.000013 121 O 4.882548 3.993408 13.191957 -0.660574 38.745650 0.62407342E+03 0.15559578E+05 9.119507 7.727028 0.346320 2.134095 0.995781 29.423763 78.558019 0.684736 0.358774 -1.140092 -0.018109 0.035158 0.003376 0.039692 0.084179 0.043623 -0.029959 0.046626 0.052804 -0.115350 0.031534 0.083816 10.421571 11.303640 5.144422 1.572063 12.950674 2.373182 7.010398 -0.000011 122 O -2.431150 3.934214 13.219966 -0.621418 33.695280 0.54620272E+03 0.13191234E+05 8.272868 7.231497 0.385377 2.164899 0.995274 28.325844 74.791134 0.706384 0.359033 -1.138208 0.014015 0.039728 0.009709 0.043232 -0.069157 -0.029208 -0.028595 0.004958 0.091477 -0.097493 0.043420 0.054073 9.254568 9.611500 -3.690551 -1.402236 11.171183 2.065899 6.981021 -0.000006 123 O -1.883452 2.140842 10.728692 -0.636888 42.536722 0.66132797E+03 0.16739311E+05 9.765863 8.030130 0.180170 2.095757 0.993227 28.987974 78.135671 0.661799 0.365645 -1.134010 0.037776 0.011924 -0.028144 0.048593 -0.005819 0.073580 -0.009518 -0.057180 -0.045416 -0.091764 0.031311 0.060453 11.551130 10.536954 -2.290558 2.306683 9.677638 -5.289813 14.438798 -0.000010 124 O 5.712490 3.123167 10.364583 -0.642629 33.398566 0.55611932E+03 0.13517255E+05 8.234258 7.307906 0.349044 2.135783 0.996761 29.105268 77.582212 0.699740 0.360122 -1.135161 -0.006510 0.028117 -0.048711 0.056619 0.016044 -0.023808 0.068130 0.051537 -0.153091 -0.103667 0.047048 0.056618 9.005452 10.954260 -0.341654 -3.754391 6.148466 -0.290400 9.913631 -0.000012 125 O 0.992433 5.787067 0.359687 -0.696583 49.858111 0.76670736E+03 0.20154414E+05 10.806402 8.649082 0.041992 2.025780 0.995108 30.483436 83.965927 0.636831 0.365883 -1.132869 0.016650 0.014903 -0.080210 0.083264 0.009028 -0.045817 0.018019 -0.091288 -0.010834 -0.076234 0.022629 0.053605 12.918607 14.563322 4.289898 -5.550051 10.295362 -5.013958 13.897138 -0.000016 126 O -1.717911 0.904325 13.287775 -0.634291 47.578696 0.66993981E+03 0.17022510E+05 10.504184 8.090830 0.002631 2.043798 0.993107 28.815517 77.973785 0.657865 0.366422 -1.132724 0.038613 -0.027704 0.017178 0.050533 -0.015649 0.006084 0.016561 -0.122527 0.103511 -0.081060 0.023971 0.057090 12.795305 13.660420 -3.344410 6.026475 9.165158 -4.865834 15.560336 -0.000013 127 O 1.203731 3.114349 1.549307 -0.660574 38.745602 0.62407251E+03 0.15559549E+05 9.119498 7.727021 0.346322 2.134096 0.995781 29.423751 78.557960 0.684737 0.358774 -1.140092 0.018109 -0.035158 -0.003375 0.039692 0.084179 0.043623 -0.029960 0.046626 0.052803 -0.115350 0.031534 0.083816 10.421559 11.303627 5.144415 1.572061 12.950658 2.373178 7.010391 -0.000010 128 O 8.517429 3.173543 1.521298 -0.621418 33.695241 0.54620195E+03 0.13191211E+05 8.272860 7.231491 0.385380 2.164900 0.995274 28.325832 74.791076 0.706384 0.359032 -1.138208 -0.014015 -0.039728 -0.009710 0.043232 -0.069157 -0.029207 -0.028595 0.004958 0.091476 -0.097492 0.043419 0.054073 9.254558 9.611490 -3.690546 -1.402234 11.171170 2.065896 6.981014 -0.000006 129 O 7.969731 4.966915 4.012572 -0.636888 42.536711 0.66132775E+03 0.16739304E+05 9.765862 8.030129 0.180169 2.095757 0.993227 28.987969 78.135654 0.661799 0.365645 -1.134010 -0.037776 -0.011924 0.028145 0.048594 -0.005819 0.073580 -0.009518 -0.057180 -0.045416 -0.091763 0.031311 0.060452 11.551128 10.536952 -2.290557 2.306682 9.677638 -5.289813 14.438794 -0.000010 130 O 0.373789 3.984590 4.376681 -0.642628 33.398578 0.55611956E+03 0.13517262E+05 8.234260 7.307908 0.349041 2.135782 0.996761 29.105270 77.582227 0.699739 0.360122 -1.135161 0.006510 -0.028117 0.048711 0.056619 0.016044 -0.023808 0.068130 0.051536 -0.153091 -0.103667 0.047049 0.056618 9.005456 10.954264 -0.341654 -3.754393 6.148468 -0.290401 9.913634 -0.000012 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000195 The total net atomic charge of the unit cell is -0.000004 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= 51664 The rms potential error without charges in kcal/mol is= 8.79905 The rms potential error with partial charges in kcal/mol is= 0.87897 The RRMSE value at monopole order= 0.09989 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.87577 The RRMSE value at monopole order with cloud penetration is= 0.09953 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43076 The RRMSE value at dipole order= 0.04895 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43089 The RRMSE value at dipole order with cloud penetration= 0.04897 ****************************************************** 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.