324 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.820900 0.000000 0.000000 }, { -7.410448 17.658947 0.000000 }, { 0.000000 -6.991200 30.564627 }] Zn 8.807765 0.418176 17.126583 0.469076 Zn -2.102343 6.515322 22.349161 0.441487 Zn -5.595926 8.261750 27.819923 0.469462 Zn 6.013136 3.913776 1.844270 0.468777 Zn 2.102346 10.010922 7.066847 0.440952 Zn 5.595929 11.757350 12.537610 0.467939 Zn 1.397316 6.753971 28.720357 0.468777 Zn 5.308106 0.656825 23.497780 0.440952 Zn 1.814523 -1.089603 18.027017 0.467939 Zn -1.397313 10.249571 13.438044 0.469076 Zn 9.512795 4.152425 8.215466 0.441487 Zn 13.006378 2.405997 2.744704 0.469462 H 8.003286 -1.815860 18.870601 0.081105 H 6.856148 -3.744916 18.873657 0.129494 H 5.362202 -2.739797 15.282314 0.131626 H 6.764259 -0.889766 15.315935 0.084392 H 6.135853 1.585082 17.605225 0.089788 H 4.996126 3.028056 19.047876 0.130288 H 8.394559 3.305842 21.214908 0.116510 H 9.429057 1.891640 19.692789 0.084544 H 2.085302 4.328468 20.542486 0.132758 H -0.188224 4.697752 20.780890 0.090426 H 0.416469 7.418741 23.507255 0.083727 H 2.730011 7.099228 23.406391 0.133862 H -3.632601 6.984626 19.753918 0.089933 H -3.958661 8.689621 18.198179 0.131310 H -1.485052 11.036155 20.291856 0.138874 H -1.212348 9.249784 21.786466 0.081786 H 5.310330 7.217998 24.940736 0.127106 H 6.530090 8.058567 26.731823 0.085162 H 9.741779 6.097988 25.652891 0.088766 H 8.615390 5.157830 23.864861 0.119191 H 6.953968 10.081694 14.551819 0.088289 H 8.799170 10.049778 15.988356 0.140572 H -5.243632 13.841568 14.820788 0.135527 H 7.686121 13.771978 13.472888 0.086277 H 6.817614 1.679740 3.588287 0.082241 H 7.964752 -0.249316 3.591344 0.130664 H 9.458698 0.755803 0.000000 0.131263 H 8.056642 2.605834 0.033621 0.083551 H 8.685048 5.080682 2.322912 0.090256 H 9.824775 6.523656 3.765562 0.128412 H 6.426343 6.801442 5.932594 0.117405 H 5.391844 5.387240 4.410476 0.084451 H -2.085300 7.824068 5.260172 0.133522 H 0.188227 8.193352 5.498576 0.090617 H -0.416466 10.914341 8.224941 0.083584 H -2.730008 10.594828 8.124078 0.133477 H 3.632604 10.480226 4.471605 0.091011 H 3.958664 12.185221 2.915865 0.132720 H 1.485056 14.531755 5.009542 0.138541 H 1.212351 12.745384 6.504153 0.080943 H -5.310327 10.713598 9.658422 0.127392 H 8.290813 11.554167 11.449509 0.085242 H 5.079124 9.593588 10.370578 0.089175 H 6.205512 8.653430 8.582547 0.119179 H 7.866935 6.586094 29.834132 0.089386 H 6.021733 13.545378 0.706043 0.141722 H 5.243636 10.345968 30.103101 0.136537 H 7.134783 10.276378 28.755201 0.086159 H 0.592838 8.988007 26.976340 0.082241 H -0.554300 10.917063 26.973283 0.130664 H -2.048246 16.903144 0.000000 0.131263 H -0.646190 15.053113 -0.033621 0.083551 H -1.274596 5.587065 28.241715 0.090256 H -2.414323 4.144091 26.799065 0.128412 H 0.984109 3.866305 24.632033 0.117405 H 2.018608 5.280507 26.154151 0.084451 H 9.495752 2.843679 25.304455 0.133522 H 7.222225 2.474395 25.066051 0.090617 H 7.826918 -0.246594 22.339686 0.083584 H 10.140460 0.072919 22.440549 0.133477 H 3.777848 0.187521 26.093022 0.091011 H 3.451788 -1.517474 27.648762 0.132720 H 5.925396 -3.864008 25.555085 0.138541 H 6.198101 -2.077637 24.060474 0.080943 H 12.720779 -0.045851 20.906205 0.127392 H -0.880361 -0.886420 19.115118 0.085242 H 2.331328 1.074159 20.194049 0.089175 H 1.204940 2.014317 21.982080 0.119179 H -0.456483 4.081653 0.730495 0.089386 H 1.388719 -2.877631 29.858584 0.141722 H 2.166816 0.321779 0.461526 0.136537 H 0.275669 0.391369 1.809426 0.086159 H -0.592834 12.483607 11.694026 0.081105 H 0.554304 14.412663 11.690970 0.129494 H 2.048250 13.407544 15.282314 0.131626 H 0.646193 11.557513 15.248692 0.084392 H 1.274599 9.082665 12.959402 0.089788 H 2.414326 7.639691 11.516751 0.130288 H -0.984107 7.361905 9.349719 0.116510 H -2.018605 8.776107 10.871838 0.084544 H 5.325150 6.339279 10.022141 0.132758 H 7.598676 5.969995 9.783737 0.090426 H 6.993983 3.249006 7.057372 0.083727 H 4.680441 3.568519 7.158236 0.133862 H 11.043053 3.683121 10.810709 0.089933 H 11.369113 1.978126 12.366448 0.131310 H 8.895504 -0.368408 10.272771 0.138874 H 8.622800 1.417963 8.778161 0.081786 H 2.100122 3.449749 5.623891 0.127106 H 0.880362 2.609180 3.832804 0.085162 H -2.331327 4.569759 4.911736 0.088766 H -1.204938 5.509917 6.699766 0.119191 H 0.456484 0.586053 16.012808 0.088289 H -1.388718 0.617969 14.576271 0.140572 H 12.654084 -3.173821 15.743839 0.135527 H -0.275669 -3.104231 17.091739 0.086277 C 7.503822 -2.048670 18.097316 0.085033 C 6.790936 -3.161111 18.127880 -0.145833 C 5.935770 -3.475141 17.061175 0.068201 C 5.935771 -2.596053 16.028090 -0.148324 C 6.776116 -1.483467 16.058655 0.109453 C 6.596783 1.947797 18.351002 0.094709 C 5.906129 2.804517 19.206812 -0.137653 C 6.584927 3.318497 20.294912 0.055255 C 7.906951 2.967150 20.472187 -0.150292 C 8.516090 2.118784 19.564418 0.090316 C 5.926879 4.219285 21.266867 0.375918 C 4.115765 5.333536 22.000419 0.366427 C 6.081016 5.559271 23.067124 0.376179 C 2.667763 5.617405 21.963741 0.069241 C 1.777027 4.959346 21.181287 -0.139691 C 0.417951 5.205462 21.309658 0.093703 C 0.766242 6.778040 22.895962 0.082748 C 2.150514 6.587214 22.850115 -0.147026 C -3.180564 7.814150 19.863951 0.093046 C -3.385092 8.834064 18.940899 -0.132816 C -1.937090 10.212224 20.157372 -0.146925 C -1.782953 9.127930 21.037633 0.088531 C 6.857632 6.086089 24.207185 0.056940 C 6.217369 6.966132 25.069107 -0.141496 C 6.962860 7.465214 26.129700 0.095252 C 8.830294 6.324396 25.512294 0.095696 C 8.164835 5.764539 24.439476 -0.147930 C 7.496413 10.860267 14.622118 0.087866 C 8.596124 10.819912 15.477927 -0.141414 C -5.452607 11.945299 15.545169 0.066128 C -5.778667 13.058137 14.787167 -0.147225 C 7.918809 13.005376 13.983317 0.087975 C -4.220991 11.963659 16.437656 0.372348 C -2.993820 11.114309 18.097316 0.382577 C -2.359485 12.999367 17.113135 0.378211 C -2.786328 10.009078 19.084553 0.077305 C 7.317079 1.446930 2.815002 0.081053 C 8.029964 0.334489 2.845567 -0.143614 C 8.885130 0.020459 1.778861 0.066019 C 8.885130 0.899547 0.745777 -0.147209 C 8.044785 2.012133 0.776342 0.108332 C 8.224118 5.443397 3.068689 0.093743 C 8.914772 6.300117 3.924498 -0.133897 C 8.235975 6.814097 5.012599 0.052796 C 6.913951 6.462750 5.189874 -0.150059 C 6.304812 5.614384 4.282104 0.089781 C 8.894023 7.714885 5.984554 0.378645 C -4.115763 8.829136 6.718105 0.366527 C 8.739886 9.054871 7.784810 0.377571 C -2.667761 9.113005 6.681427 0.068514 C -1.777025 8.454946 5.898973 -0.141478 C -0.417948 8.701062 6.027344 0.095059 C -0.766239 10.273640 7.613649 0.083034 C -2.150511 10.082814 7.567802 -0.146057 C 3.180567 11.309750 4.581638 0.088455 C 3.385095 12.329664 3.658586 -0.132143 C 1.937093 13.707824 4.875058 -0.145658 C 1.782956 12.623530 5.755319 0.088980 C 7.963271 9.581689 8.924871 0.061934 C 8.603534 10.461732 9.786794 -0.144031 C 7.858043 10.960814 10.847386 0.096002 C 5.990609 9.819996 10.229981 0.095024 C 6.656067 9.260139 9.157162 -0.150438 C 7.324490 7.364667 29.904431 0.083948 C 6.224780 14.315512 0.195614 -0.140214 C 5.452611 15.440899 0.262856 0.064367 C 5.778671 9.562537 30.069480 -0.149991 C 6.902095 9.509776 29.265630 0.089710 C 4.220994 15.459259 1.155343 0.375583 C 2.993824 14.609909 2.815002 0.384754 C 2.359489 16.494967 1.830821 0.376598 C 2.786331 13.504678 3.802240 0.076089 C 0.093373 9.220817 27.749625 0.081053 C -0.619512 10.333258 27.719060 -0.143614 C -1.474678 10.647288 28.785766 0.066019 C -1.474678 9.768200 29.818850 -0.147209 C -0.634333 8.655614 29.788285 0.108332 C -0.813666 5.224350 27.495938 0.093743 C -1.504320 4.367630 26.640129 -0.133897 C -0.825523 3.853650 25.552028 0.052796 C 0.496501 4.204997 25.374753 -0.150059 C 1.105640 5.053363 26.282523 0.089781 C -1.483571 2.952862 24.580073 0.378645 C 11.526215 1.838611 23.846522 0.366527 C -1.329434 1.612876 22.779817 0.377571 C 10.078213 1.554742 23.883200 0.068514 C 9.187477 2.212801 24.665654 -0.141478 C 7.828400 1.966685 24.537283 0.095059 C 8.176691 0.394107 22.950978 0.083034 C 9.560963 0.584933 22.996825 -0.146057 C 4.229885 -0.642003 25.982989 0.088455 C 4.025357 -1.661917 26.906041 -0.132143 C 5.473359 -3.040077 25.689569 -0.145658 C 5.627496 -1.955783 24.809308 0.088980 C -0.552819 1.086058 21.639756 0.061934 C -1.193082 0.206015 20.777833 -0.144031 C -0.447591 -0.293067 19.717241 0.096002 C 1.419843 0.847751 20.334646 0.095024 C 0.754385 1.407608 21.407465 -0.150438 C 0.085962 3.303080 0.660196 0.083948 C 1.185672 -3.647765 30.369013 -0.140214 C 1.957841 -4.773152 30.301771 0.064367 C 1.631781 1.105210 0.495147 -0.149991 C 0.508357 1.157971 1.298997 0.089710 C 3.189458 -4.791512 29.409284 0.375583 C 4.416628 -3.942162 27.749625 0.384754 C 5.050963 -5.827220 28.733806 0.376598 C 4.624121 -2.836931 26.762387 0.076089 C -0.093370 12.716417 12.467311 0.085033 C 0.619516 13.828858 12.436747 -0.145833 C 1.474682 14.142888 13.503452 0.068201 C 1.474681 13.263800 14.536537 -0.148324 C 0.634336 12.151214 14.505972 0.109453 C 0.813669 8.719950 12.213625 0.094709 C 1.504323 7.863230 11.357815 -0.137653 C 0.825525 7.349250 10.269715 0.055255 C -0.496499 7.700597 10.092440 -0.150292 C -1.105638 8.548963 11.000209 0.090316 C 1.483573 6.448462 9.297760 0.375918 C 3.294687 5.334211 8.564208 0.366427 C 1.329436 5.108476 7.497503 0.376179 C 4.742689 5.050342 8.600886 0.069241 C 5.633425 5.708401 9.383340 -0.139691 C 6.992501 5.462285 9.254969 0.093703 C 6.644210 3.889707 7.668665 0.082748 C 5.259938 4.080533 7.714512 -0.147026 C 10.591016 2.853597 10.700676 0.093046 C 10.795544 1.833683 11.623728 -0.132816 C 9.347542 0.455523 10.407255 -0.146925 C 9.193405 1.539817 9.526994 0.088531 C 0.552820 4.581658 6.357442 0.056940 C 1.193083 3.701615 5.495520 -0.141496 C 0.447592 3.202533 4.434927 0.095252 C -1.419842 4.343351 5.052333 0.095696 C -0.754383 4.903208 6.125151 -0.147930 C -0.085961 -0.192520 15.942509 0.087866 C -1.185672 -0.152165 15.086700 -0.141414 C 12.863059 -1.277552 15.019458 0.066128 C 13.189119 -2.390390 15.777460 -0.147225 C -0.508357 -2.337629 16.581310 0.087974 C 11.631443 -1.295912 14.126971 0.372348 C 10.404272 -0.446562 12.467311 0.382577 C 9.769937 -2.331620 13.451492 0.378211 C 10.196780 0.658669 11.480074 0.077305 I 8.658963 1.627650 14.910036 -0.458763 I 10.959908 -0.399204 18.207960 -0.466059 I -2.411655 7.544442 24.657707 -0.438215 I -3.482614 4.527738 21.589019 -0.431534 I -5.250006 10.561984 26.737630 -0.451810 I -3.918941 6.747739 28.922084 -0.445623 I 6.161938 -1.867950 30.192350 -0.458809 I 3.860993 3.096396 2.925646 -0.466094 I 2.411658 11.040042 9.375394 -0.437894 I 3.482616 8.023338 6.306705 -0.431375 I 5.250009 14.057584 11.455317 -0.451426 I 3.918944 10.243339 13.639770 -0.445356 I 1.248514 12.535697 0.372277 -0.458809 I 3.549459 7.571351 27.638981 -0.466094 I 4.998794 -0.372295 21.189233 -0.437894 I 3.927836 2.644409 24.257922 -0.431375 I 2.160443 -3.389837 19.109310 -0.451427 I 3.491508 0.424408 16.924857 -0.445355 I -1.248511 9.040097 15.654591 -0.458763 I -3.549456 11.066951 12.356667 -0.466059 I 9.822107 3.123305 5.906920 -0.438215 I 10.893066 6.140009 8.975608 -0.431534 I 12.660458 0.105763 3.826997 -0.451811 I 11.329393 3.920008 1.642543 -0.445623 N 7.566070 -1.224029 17.039780 -0.167425 N 7.875827 1.619775 18.534390 -0.163861 N 6.681263 4.685001 22.257161 -0.379892 N 4.809383 5.947515 22.960148 -0.381297 N 4.613747 4.490100 21.086536 -0.383822 N 8.235976 7.178283 26.365047 -0.167462 N -0.072621 6.118618 22.134903 -0.161611 N -2.355040 7.981906 20.906205 -0.165149 N 7.162943 11.938558 13.891623 -0.176243 N -4.080192 10.999374 17.287353 -0.388840 N -2.163850 12.093940 18.060638 -0.394585 N -3.371753 12.988107 16.235930 -0.381223 N 7.254831 2.271571 1.757466 -0.163775 N 6.945074 5.115375 3.252076 -0.163469 N 8.139639 8.180601 6.974848 -0.382765 N 10.011519 9.443115 7.677834 -0.381033 N 10.207155 7.985700 5.804223 -0.384837 N 6.584927 10.673883 11.082734 -0.167424 N 0.072624 9.614218 6.852589 -0.163197 N 2.355042 11.477506 5.623891 -0.162941 N 7.657961 8.442958 29.173936 -0.175718 N 4.080195 14.494974 2.005040 -0.390721 N 2.163853 15.589540 2.778325 -0.394267 N 3.371757 16.483707 0.953616 -0.382100 N 0.155621 8.396176 28.807161 -0.163775 N 0.465378 5.552372 27.312551 -0.163469 N -0.729187 2.487146 23.589779 -0.382765 N -2.601067 1.224632 22.886793 -0.381033 N -2.796703 2.682047 24.760404 -0.384837 N 0.825525 -0.006136 19.481893 -0.167424 N 7.337828 1.053529 23.712038 -0.163197 N 5.055410 -0.809759 24.940736 -0.162941 N -0.247509 2.224789 1.390691 -0.175718 N 3.330257 -3.827227 28.559587 -0.390721 N 5.246599 -4.921793 27.786302 -0.394267 N 4.038695 -5.815960 29.611011 -0.382100 N -0.155618 11.891776 13.524847 -0.167425 N -0.465375 9.047972 12.030237 -0.163861 N 0.729189 5.982746 8.307466 -0.379892 N 2.601069 4.720232 7.604479 -0.381297 N 2.796705 6.177647 9.478091 -0.383822 N -0.825524 3.489464 4.199580 -0.167462 N 7.483073 4.549129 8.429724 -0.161611 N 9.765492 2.685841 9.658422 -0.165149 N 0.247509 -1.270811 16.673004 -0.176243 N 11.490644 -0.331627 13.277274 -0.388840 N 9.574302 -1.426193 12.503989 -0.394585 N 10.782205 -2.320360 14.328697 -0.381223 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 8.807765 0.418176 17.126583 0.469076 133.647984 0.32033368E+04 0.11719140E+06 21.355273 18.467254 0.337046 1.864475 0.998409 59.184012 176.129731 0.419353 0.399239 -1.138669 0.011658 0.004619 -0.003172 0.012935 -0.003524 0.011534 0.002164 0.030426 -0.021745 -0.014959 -0.008431 0.023390 25.118981 23.934901 0.817638 -4.649402 25.965020 6.406875 25.457022 0.000002 2 Zn -2.102343 6.515322 22.349161 0.441487 135.799382 0.33232325E+04 0.12266107E+06 21.555261 18.787598 0.340751 1.857026 0.998563 60.152308 179.622505 0.416627 0.398303 -1.139696 -0.010346 -0.003975 0.001752 0.011221 0.009631 0.014269 0.011187 -0.012738 -0.051171 -0.025469 -0.001185 0.026654 25.527228 26.362367 -2.673313 0.571505 26.009725 -6.816690 24.209592 0.000002 3 Zn -5.595926 8.261750 27.819923 0.469462 132.590616 0.32491443E+04 0.11924592E+06 21.235337 18.599954 0.320236 1.856638 0.998615 59.362106 176.727839 0.417970 0.399288 -1.139054 0.022886 0.004602 -0.012681 0.026566 -0.013495 -0.021619 0.009427 0.024812 0.019570 -0.021592 -0.013172 0.034765 24.625688 27.516078 2.489622 -1.288918 20.657925 5.729696 25.703061 0.000002 4 Zn 6.013136 3.913776 1.844270 0.468777 133.628830 0.32032813E+04 0.11718501E+06 21.350978 18.465645 0.340621 1.865497 0.998458 59.181597 176.100378 0.419434 0.399177 -1.138751 -0.012755 0.005559 -0.003108 0.014257 0.004820 -0.011248 0.001459 0.030424 -0.019384 -0.014792 -0.008431 0.023223 25.111390 23.929273 -0.815067 4.648704 25.955199 6.401349 25.449698 0.000002 5 Zn 2.102346 10.010922 7.066847 0.440952 135.882667 0.33260812E+04 0.12279445E+06 21.564286 18.796039 0.338440 1.856220 0.998572 60.174828 179.719622 0.416514 0.398319 -1.139667 0.009949 -0.004107 0.002198 0.010985 -0.009381 -0.013514 0.011047 -0.010351 -0.054158 -0.025507 -0.000511 0.026017 25.537406 26.382956 2.676213 -0.571181 26.013091 -6.814767 24.216171 0.000002 6 Zn 5.595929 11.757350 12.537610 0.467939 132.738398 0.32540102E+04 0.11946859E+06 21.247999 18.611373 0.319416 1.856085 0.998615 59.411374 176.904276 0.417929 0.399180 -1.139137 -0.023257 0.004943 -0.012553 0.026887 0.012821 0.021361 0.009346 0.026327 0.021439 -0.021975 -0.012622 0.034597 24.639306 27.531200 -2.489946 1.289608 20.671210 5.731606 25.715508 0.000002 7 Zn 1.397316 6.753971 28.720357 0.468777 133.628830 0.32032813E+04 0.11718501E+06 21.350978 18.465645 0.340621 1.865497 0.998458 59.181597 176.100380 0.419434 0.399177 -1.138751 0.012755 -0.005559 0.003108 0.014257 0.004820 -0.011248 0.001459 0.030424 -0.019384 -0.014792 -0.008431 0.023223 25.111391 23.929274 -0.815067 4.648704 25.955199 6.401349 25.449699 0.000002 8 Zn 5.308106 0.656825 23.497780 0.440952 135.882665 0.33260811E+04 0.12279445E+06 21.564287 18.796039 0.338440 1.856220 0.998572 60.174827 179.719620 0.416514 0.398319 -1.139667 -0.009949 0.004107 -0.002198 0.010985 -0.009381 -0.013514 0.011047 -0.010351 -0.054158 -0.025507 -0.000511 0.026017 25.537407 26.382957 2.676213 -0.571181 26.013092 -6.814768 24.216171 0.000002 9 Zn 1.814523 -1.089603 18.027017 0.467939 132.738408 0.32540105E+04 0.11946861E+06 21.248000 18.611374 0.319416 1.856085 0.998615 59.411377 176.904290 0.417929 0.399180 -1.139137 0.023257 -0.004943 0.012553 0.026887 0.012821 0.021361 0.009346 0.026327 0.021439 -0.021975 -0.012622 0.034597 24.639308 27.531202 -2.489946 1.289608 20.671212 5.731607 25.715510 0.000002 10 Zn -1.397313 10.249571 13.438044 0.469076 133.647981 0.32033367E+04 0.11719139E+06 21.355273 18.467254 0.337046 1.864475 0.998409 59.184011 176.129730 0.419353 0.399239 -1.138669 -0.011658 -0.004619 0.003172 0.012935 -0.003524 0.011534 0.002164 0.030426 -0.021745 -0.014959 -0.008431 0.023390 25.118981 23.934901 0.817637 -4.649402 25.965020 6.406875 25.457022 0.000002 11 Zn 9.512795 4.152425 8.215466 0.441487 135.799385 0.33232326E+04 0.12266108E+06 21.555262 18.787598 0.340751 1.857026 0.998563 60.152309 179.622509 0.416627 0.398303 -1.139696 0.010346 0.003975 -0.001752 0.011221 0.009631 0.014269 0.011187 -0.012738 -0.051171 -0.025469 -0.001185 0.026654 25.527228 26.362366 -2.673313 0.571504 26.009726 -6.816690 24.209592 0.000002 12 Zn 13.006378 2.405997 2.744704 0.469462 132.590602 0.32491439E+04 0.11924590E+06 21.235335 18.599953 0.320236 1.856638 0.998615 59.362101 176.727822 0.417970 0.399288 -1.139054 -0.022886 -0.004602 0.012681 0.026566 -0.013495 -0.021619 0.009427 0.024812 0.019570 -0.021592 -0.013172 0.034765 24.625687 27.516077 2.489622 -1.288918 20.657924 5.729695 25.703060 0.000002 13 H 8.003286 -1.815860 18.870601 0.081105 1.715512 0.13131624E+02 0.14612788E+03 2.388139 2.132575 -1.389883 2.202749 0.992173 4.095206 12.262943 0.423809 1.298738 -0.705315 0.016834 0.006234 0.042596 0.046224 0.006000 0.009938 -0.009797 -0.025677 0.047985 -0.025670 0.003180 0.022491 2.559195 2.405861 0.511739 0.774928 2.276166 0.619504 2.995557 0.000001 14 H 6.856148 -3.744916 18.873657 0.129494 1.264247 0.95756048E+01 0.97481364E+02 1.881966 1.776702 -1.081293 2.370336 0.997775 3.423526 9.488216 0.486694 1.236216 -0.721292 0.006769 -0.020237 0.031876 0.038360 -0.002612 0.012230 -0.009154 0.004821 0.038149 -0.012979 -0.009033 0.022012 1.907691 1.551628 0.141860 0.033510 2.083593 -0.433930 2.087853 0.000001 15 H 5.362202 -2.739797 15.282314 0.131626 1.309828 0.10252913E+02 0.10701311E+03 1.991647 1.889334 -1.110883 2.362012 0.997075 3.559560 10.248881 0.449485 1.305574 -0.705944 -0.023593 -0.003106 -0.032554 0.040325 0.000490 0.011575 -0.005493 -0.004883 0.047193 -0.015338 -0.005729 0.021067 2.032613 2.100161 0.258227 0.398698 1.784313 0.177338 2.213367 0.000001 16 H 6.764259 -0.889766 15.315935 0.084392 1.645960 0.13108165E+02 0.14576246E+03 2.319062 2.129569 -1.293657 2.244426 0.993876 4.074751 12.186622 0.424551 1.297397 -0.705686 -0.007867 0.024717 -0.038322 0.046276 0.004218 0.013883 -0.000739 0.004297 0.042581 -0.015102 -0.006439 0.021542 2.395469 1.870489 0.176245 -0.169839 2.558222 -0.704426 2.757696 0.000001 17 H 6.135853 1.585082 17.605225 0.089788 1.308770 0.95838916E+01 0.99770428E+02 2.067189 1.872941 -1.428231 2.190230 0.991463 4.092615 12.329827 0.428656 1.372579 -0.687289 -0.027135 -0.016733 -0.036509 0.048469 -0.007390 0.010502 0.009200 0.008502 0.003430 -0.018404 0.005385 0.013019 2.191976 1.978568 0.244478 0.439053 2.016261 0.643905 2.581100 -0.000000 18 H 4.996126 3.028056 19.047876 0.130288 1.453447 0.11272158E+02 0.12073690E+03 2.135537 1.978242 -1.418029 2.213007 0.992516 3.809668 11.191869 0.439228 1.301916 -0.704890 -0.036228 0.009104 -0.009757 0.038608 -0.003623 0.008507 -0.004574 0.014502 -0.004627 -0.009373 -0.005054 0.014428 2.202482 2.910451 -0.309016 0.104856 1.833334 0.125468 1.863662 -0.000001 19 H 8.394559 3.305842 21.214908 0.116510 1.135076 0.84684035E+01 0.86148081E+02 1.922646 1.793679 -1.596718 2.113850 0.991124 4.195417 12.820118 0.422613 1.424685 -0.675577 0.021191 0.011065 0.026678 0.035822 -0.000799 0.009733 -0.000917 0.020264 0.005128 -0.011054 -0.004934 0.015988 1.999106 1.974497 0.120713 0.371605 1.766124 0.387170 2.256698 -0.000000 20 H 9.429057 1.891640 19.692789 0.084544 1.389193 0.10432791E+02 0.11080212E+03 2.135554 1.943081 -1.452484 2.169480 0.991796 4.211079 12.763557 0.424958 1.357102 -0.690077 0.043525 -0.003994 0.010136 0.044867 -0.000041 0.011210 0.006743 0.016919 0.015341 -0.014439 -0.003074 0.017513 2.239996 3.141688 -0.361545 0.130446 1.778830 0.096330 1.799470 -0.000000 21 H 2.085302 4.328468 20.542486 0.132758 1.219461 0.91307021E+01 0.92319381E+02 1.871352 1.759892 -1.066168 2.383464 0.997340 3.448039 9.682382 0.476232 1.272035 -0.712543 0.011914 -0.024802 -0.028364 0.039517 -0.000171 0.002682 0.013238 -0.008225 0.021216 -0.010852 -0.006763 0.017614 1.910559 1.861628 -0.210260 -0.205093 1.996981 0.447460 1.873069 -0.000001 22 H -0.188224 4.697752 20.780890 0.090426 1.590968 0.12403467E+02 0.13508067E+03 2.213960 2.033273 -1.209745 2.289537 0.995022 3.845990 11.124690 0.449962 1.249913 -0.717322 -0.023543 -0.027618 -0.030364 0.047318 -0.002812 -0.000087 0.017247 -0.007983 0.016407 -0.014555 -0.006318 0.020874 2.301031 2.607706 0.474947 0.540192 2.204490 0.386935 2.090896 -0.000001 23 H 0.416469 7.418741 23.507255 0.083727 1.593641 0.12240126E+02 0.13331792E+03 2.222815 2.018923 -1.423585 2.178129 0.993822 4.056815 11.867634 0.450317 1.248777 -0.715025 -0.007311 0.031430 0.031481 0.045082 0.007466 0.010819 0.014834 -0.003624 -0.004594 -0.015588 -0.006891 0.022479 2.345057 2.237792 -0.555019 -0.404171 2.431626 0.618051 2.365755 0.000000 24 H 2.730011 7.099228 23.406391 0.133862 1.319423 0.99926894E+01 0.10315265E+03 1.953077 1.825063 -1.191039 2.317187 0.996828 3.556523 10.031718 0.474683 1.249985 -0.716960 0.020848 0.024979 0.023086 0.039894 0.006995 -0.000150 0.011877 -0.014955 -0.007964 -0.012810 -0.004916 0.017726 2.004876 2.308889 0.237384 0.355754 1.826215 0.319840 1.879522 -0.000001 25 H -3.632601 6.984626 19.753918 0.089933 1.580145 0.11790684E+02 0.12667358E+03 2.182494 1.961578 -1.298806 2.241803 0.994623 3.880472 11.114744 0.465860 1.223780 -0.721789 -0.027438 -0.035475 -0.014405 0.047105 0.008789 0.019026 0.003845 0.007547 0.019318 -0.017714 -0.007391 0.025106 2.313816 1.999602 0.677939 0.031619 3.184372 -0.177939 1.757475 -0.000001 26 H -3.958661 8.689621 18.198179 0.131310 1.265665 0.94580986E+01 0.95785801E+02 1.862281 1.747278 -1.190218 2.320036 0.996453 3.425284 9.403327 0.499640 1.210463 -0.726631 -0.023545 -0.010592 -0.030829 0.040212 0.016351 0.010215 0.007479 0.001488 -0.003915 -0.015990 -0.007423 0.023412 1.897933 1.784245 0.054397 0.479880 1.711781 -0.107252 2.197774 -0.000001 27 H -1.485052 11.036155 20.291856 0.138874 1.169574 0.85108828E+01 0.83558101E+02 1.737054 1.635840 -1.091256 2.371196 0.997971 3.231923 8.603720 0.529120 1.179066 -0.734841 0.018901 0.034161 0.008619 0.039981 0.009884 0.013179 0.008756 -0.003920 -0.016443 -0.015935 -0.005597 0.021532 1.768202 1.521996 0.321501 0.086320 2.226384 -0.061126 1.556226 0.000000 28 H -1.212348 9.249784 21.786466 0.081786 1.581928 0.11928244E+02 0.12782153E+03 2.151678 1.950184 -1.159170 2.310272 0.995278 3.758970 10.562177 0.478049 1.195655 -0.729984 0.028979 0.010899 0.033614 0.045699 0.012103 0.016216 0.001145 -0.012195 -0.031618 -0.023850 0.001695 0.022155 2.261264 2.146644 -0.080525 0.781757 1.847934 -0.155244 2.789212 -0.000000 29 H 5.310330 7.217998 24.940736 0.127106 1.419867 0.10813190E+02 0.11497784E+03 2.111949 1.941372 -1.548156 2.141839 0.992920 3.928632 11.615815 0.440708 1.307058 -0.702025 -0.034497 0.014325 -0.002695 0.037450 -0.011030 -0.000596 0.000470 0.001291 -0.022192 -0.007463 -0.007311 0.014774 2.194068 2.945558 -0.215621 0.253344 1.735584 0.163056 1.901060 -0.000000 30 H 6.530090 8.058567 26.731823 0.085162 1.409137 0.10227513E+02 0.10776275E+03 2.148185 1.916687 -1.290291 2.253061 0.992864 4.030038 12.048832 0.431562 1.346988 -0.693428 -0.027064 0.028966 0.026473 0.047669 -0.010406 0.000584 0.009994 0.011475 -0.006867 -0.016575 0.002019 0.014556 2.327629 2.001305 -0.341306 -0.395345 2.226066 0.894304 2.755516 0.000000 31 H 9.741779 6.097988 25.652891 0.088766 1.309601 0.95666632E+01 0.99600016E+02 2.066821 1.870092 -1.457786 2.173004 0.991702 4.149003 12.522319 0.429151 1.370872 -0.687132 0.046475 -0.012950 0.001068 0.048257 -0.010418 0.002527 0.012285 0.005682 -0.023761 -0.019156 0.002815 0.016341 2.188295 3.152659 -0.288666 0.219893 1.705679 0.077833 1.706547 -0.000000 32 H 8.615390 5.157830 23.864861 0.119191 1.173673 0.87379127E+01 0.89411592E+02 1.951989 1.811759 -1.612260 2.108571 0.991133 4.160766 12.669333 0.424909 1.408719 -0.678825 0.018256 -0.019162 -0.018765 0.032444 -0.010002 0.000795 0.004328 0.007371 -0.015172 -0.010928 -0.002448 0.013376 2.030956 1.966648 -0.338930 -0.227173 2.112010 0.516187 2.014211 -0.000000 33 H 6.953968 10.081694 14.551819 0.088289 1.700659 0.13202398E+02 0.14634723E+03 2.340065 2.115664 -1.238718 2.273955 0.994989 3.925466 11.533605 0.434613 1.271369 -0.712790 -0.018840 -0.044127 0.001149 0.047994 -0.002065 0.008546 -0.011291 -0.032837 -0.010452 -0.019688 -0.004039 0.023727 2.449983 2.598951 0.836360 0.288993 2.798440 0.193936 1.952558 -0.000002 34 H 8.799170 10.049778 15.988356 0.140572 1.149860 0.83789988E+01 0.82279764E+02 1.750046 1.649532 -0.984816 2.425371 0.998673 3.225145 8.702434 0.512206 1.217758 -0.725947 0.006276 -0.035035 0.019559 0.040613 0.005634 -0.001829 -0.009927 -0.024267 -0.032548 -0.013975 -0.007934 0.021910 1.778309 1.593758 -0.136295 0.248878 1.980266 -0.397358 1.760903 -0.000001 35 H -5.243632 13.841568 14.820788 0.135527 1.251507 0.96096326E+01 0.98914435E+02 1.944295 1.837713 -1.081273 2.377315 0.997323 3.547130 10.218794 0.451516 1.317892 -0.702671 0.020961 0.035831 -0.002421 0.041582 0.007246 0.001456 -0.009884 -0.028396 -0.016627 -0.015137 -0.006753 0.021890 1.988282 2.112151 0.381449 0.202155 2.215992 0.135127 1.636702 0.000001 36 H 7.686121 13.771978 13.472888 0.086277 1.598367 0.12583200E+02 0.13829400E+03 2.261444 2.076238 -1.294307 2.243431 0.994428 4.002900 11.843374 0.433810 1.284678 -0.708492 -0.002420 0.041153 -0.020600 0.046085 0.013935 0.002423 -0.003059 -0.018850 -0.043762 -0.016484 -0.007696 0.024180 2.340787 2.054228 -0.496766 0.364514 2.733394 -0.475039 2.234741 0.000000 37 H 6.817614 1.679740 3.588287 0.082241 1.716988 0.13150119E+02 0.14640147E+03 2.390049 2.134468 -1.395152 2.200536 0.992102 4.099028 12.281694 0.423457 1.299214 -0.705171 -0.016485 0.006543 0.042094 0.045678 -0.005820 -0.010073 -0.009969 -0.025324 0.048631 -0.025623 0.002825 0.022797 2.561173 2.407735 -0.512254 -0.775079 2.278415 0.619868 2.997368 0.000001 38 H 7.964752 -0.249316 3.591344 0.130664 1.266119 0.95955631E+01 0.97784002E+02 1.888525 1.782282 -1.102517 2.362082 0.997620 3.422837 9.506559 0.484167 1.241406 -0.720178 -0.006879 -0.019855 0.031421 0.037799 0.002480 -0.012326 -0.009116 0.005794 0.037604 -0.013264 -0.008713 0.021977 1.914506 1.556097 -0.142646 -0.033648 2.091561 -0.436966 2.095859 0.000001 39 H 9.458698 0.755803 0.000000 0.131263 1.306869 0.10222089E+02 0.10657658E+03 1.985301 1.883817 -1.079712 2.374961 0.997409 3.558124 10.228400 0.451248 1.301875 -0.706673 0.023925 -0.003235 -0.032855 0.040772 -0.000452 -0.011469 -0.005577 -0.004622 0.047408 -0.015192 -0.005908 0.021101 2.025962 2.093230 -0.256832 -0.396315 1.779086 0.176297 2.205570 0.000001 40 H 8.056642 2.605834 0.033621 0.083551 1.647554 0.13123453E+02 0.14597751E+03 2.320815 2.130991 -1.293310 2.244738 0.993938 4.077879 12.198544 0.424348 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1.974345 0.997782 27.236265 75.901138 0.629444 0.406753 -1.083600 -0.048092 0.037495 0.093897 0.111961 0.014005 0.039548 -0.012607 0.013124 -0.088252 -0.056004 0.011913 0.044091 11.366581 12.349263 1.085423 -0.609903 9.427635 5.593805 12.322844 0.000001 307 N 7.337828 1.053529 23.712038 -0.163197 33.240915 0.47780326E+03 0.11361569E+05 8.813984 7.206122 -0.237526 1.970796 0.997200 27.059880 75.170511 0.632021 0.407554 -1.083116 0.109525 0.017077 0.004548 0.110941 -0.007043 -0.006389 0.006621 -0.077192 0.087827 -0.054272 0.019546 0.034726 10.056230 13.325277 2.085347 -0.754918 8.982052 2.586039 7.861360 0.000000 308 N 5.055410 -0.809759 24.940736 -0.162941 34.397506 0.46671298E+03 0.11023805E+05 9.021652 7.103377 -0.152213 1.996350 0.998208 26.890133 74.249266 0.639607 0.405426 -1.085429 -0.023813 -0.081698 0.071790 0.111335 -0.009931 0.001640 0.036886 0.046237 -0.014369 -0.051494 0.020759 0.030735 10.796680 7.651973 -0.375031 -3.253466 13.163402 -4.289476 11.574665 -0.000000 309 N -0.247509 2.224789 1.390691 -0.175718 34.836665 0.49926615E+03 0.12016555E+05 9.159265 7.398080 -0.300207 1.946396 0.996824 27.523136 77.204507 0.619043 0.411090 -1.079566 0.092858 -0.000995 -0.068858 0.115607 -0.002552 0.029771 -0.002942 -0.076471 0.013067 -0.055287 0.018413 0.036874 10.529246 10.736740 -1.564866 -4.603914 10.791062 0.247338 10.059935 0.000001 310 N 3.330257 -3.827227 28.559587 -0.390721 45.573785 0.58004218E+03 0.14444611E+05 10.786650 7.831682 0.093419 2.027985 0.998220 30.126029 85.004161 0.620266 0.396535 -1.093066 0.096030 -0.100375 0.009867 0.139263 0.124444 -0.011313 0.034787 0.039447 0.256304 -0.173146 0.072321 0.100825 13.816758 12.778213 2.905384 -7.404091 11.947464 -6.399062 16.724597 0.000000 311 N 5.246599 -4.921793 27.786302 -0.394267 46.243362 0.56368800E+03 0.13950807E+05 10.877912 7.723527 0.081852 2.022759 0.998462 30.093493 84.917684 0.623622 0.396848 -1.091796 -0.115810 -0.001163 0.091106 0.147355 0.022680 0.134957 -0.003261 -0.148546 -0.024241 -0.179167 0.074477 0.104690 14.259261 9.218387 -4.801011 0.820964 22.294367 -7.513424 11.265027 0.000001 312 N 4.038695 -5.815960 29.611011 -0.382100 45.689846 0.61643357E+03 0.15566199E+05 10.810402 8.078999 0.074099 2.022278 0.997802 30.230012 85.534888 0.610871 0.397064 -1.094104 0.010076 0.094863 -0.095760 0.135169 -0.014279 0.025198 0.118443 0.108778 -0.138188 -0.160710 0.073539 0.087171 13.601025 18.933278 -6.596821 -4.974065 12.019740 1.433697 9.850058 0.000002 313 N -0.155618 11.891776 13.524847 -0.167425 33.329059 0.48172217E+03 0.11505256E+05 8.907829 7.283142 -0.264399 1.964944 0.996635 27.205799 76.327629 0.621061 0.412926 -1.077035 0.063016 0.087930 -0.009388 0.108586 -0.037238 -0.003497 -0.004853 0.008584 0.102619 -0.054985 0.020355 0.034630 10.134286 8.676432 4.068665 1.809593 11.280401 0.335735 10.446026 0.000001 314 N -0.465375 9.047972 12.030237 -0.163861 36.329905 0.48165254E+03 0.11497181E+05 9.422958 7.250172 -0.241051 1.969003 0.997358 27.241734 76.277140 0.626981 0.409255 -1.080005 0.050069 -0.075171 -0.068334 0.113257 0.028731 0.029363 -0.023900 0.026118 -0.042932 -0.056333 0.013921 0.042412 11.257586 11.735527 -1.335972 0.508849 9.544247 5.432365 12.492985 0.000001 315 N 0.729189 5.982746 8.307466 -0.379892 43.306206 0.55489637E+03 0.13613768E+05 10.320397 7.608746 0.285856 2.097673 0.998292 29.330697 81.120885 0.638108 0.391242 -1.100965 0.127113 -0.040313 0.021825 0.135127 0.062033 -0.032632 -0.001585 -0.219684 0.229745 -0.168408 0.073789 0.094618 12.807437 9.881008 -0.624874 0.752522 12.359831 8.111061 16.181471 -0.000000 316 N 2.601069 4.720232 7.604479 -0.381297 44.038181 0.53328867E+03 0.12935103E+05 10.374870 7.403466 0.345042 2.115094 0.999266 29.080227 79.582334 0.655178 0.385424 -1.106742 -0.056809 0.085405 0.079005 0.129472 0.072901 0.047742 -0.108107 0.056474 -0.003146 -0.162346 0.063513 0.098833 13.416491 22.252845 0.534519 6.268462 7.567166 2.335940 10.429463 -0.000001 317 N 2.796705 6.177647 9.478091 -0.383822 43.581363 0.54562809E+03 0.13297118E+05 10.275587 7.466311 0.378251 2.119527 0.999405 29.318644 80.164794 0.655992 0.383130 -1.109494 -0.081575 -0.053014 -0.101212 0.140388 -0.046223 -0.108810 -0.076507 -0.043121 -0.168290 -0.173514 0.078141 0.095373 13.224317 19.872522 -6.434234 -3.829318 10.331919 3.774448 9.468511 -0.000002 318 N -0.825524 3.489464 4.199580 -0.167462 37.101148 0.48943349E+03 0.11707980E+05 9.510923 7.282886 -0.212321 1.975963 0.997844 27.241055 75.893698 0.630047 0.406392 -1.083920 0.048511 0.037125 0.094733 0.112721 -0.014093 -0.039808 -0.013008 0.013203 -0.086894 -0.056164 0.011971 0.044193 11.362058 12.345486 -1.084881 0.610338 9.423336 5.590588 12.317351 0.000001 319 N 7.483073 4.549129 8.429724 -0.161611 33.130480 0.47585292E+03 0.11301447E+05 8.787861 7.186133 -0.231929 1.973362 0.997238 27.003488 74.921048 0.633718 0.406957 -1.083722 -0.109081 0.016968 0.005193 0.110515 0.007423 0.006165 0.007390 -0.077495 0.087329 -0.054365 0.018937 0.035427 10.023772 13.274014 -2.074107 0.753317 8.956359 2.580103 7.840942 0.000000 320 N 9.765492 2.685841 9.658422 -0.165149 34.524945 0.46875053E+03 0.11085363E+05 9.047428 7.121567 -0.152604 1.995337 0.998208 26.949453 74.488177 0.638348 0.405733 -1.085089 0.023144 -0.083704 0.070845 0.112076 0.009861 -0.001973 0.036633 0.048009 -0.014787 -0.051821 0.021064 0.030757 10.831620 7.671134 0.373298 3.262413 13.210345 -4.312753 11.613381 -0.000000 321 N 0.247509 -1.270811 16.673004 -0.176243 34.831878 0.49918283E+03 0.12013995E+05 9.157861 7.397156 -0.292695 1.948911 0.996851 27.520906 77.195350 0.619123 0.411056 -1.079593 -0.091721 -0.001646 -0.067197 0.113714 0.002727 -0.030475 -0.001694 -0.078160 0.013177 -0.056552 0.019216 0.037336 10.527334 10.734525 1.564937 4.602462 10.789404 0.247386 10.058072 0.000001 322 N 11.490644 -0.331627 13.277274 -0.388840 45.474979 0.57863812E+03 0.14400539E+05 10.770556 7.821974 0.096517 2.029136 0.998197 30.093730 84.878884 0.620694 0.396513 -1.093111 -0.098080 -0.100432 0.008694 0.140648 -0.123934 0.010783 0.034803 0.039267 0.255586 -0.172439 0.071555 0.100884 13.792689 12.756293 -2.898843 7.388811 11.927697 -6.386055 16.694076 0.000000 323 N 9.574302 -1.426193 12.503989 -0.394585 46.204784 0.56317969E+03 0.13934624E+05 10.870815 7.719046 0.079034 2.022467 0.998425 30.082724 84.867180 0.623945 0.396745 -1.091903 0.114954 -0.000300 0.090559 0.146340 -0.022080 -0.135311 -0.002277 -0.148439 -0.026579 -0.179376 0.074279 0.105097 14.249294 9.212274 4.797099 -0.820138 22.278261 -7.507346 11.257345 0.000001 324 N 10.782205 -2.320360 14.328697 -0.381223 45.659483 0.61597545E+03 0.15552320E+05 10.807359 8.077323 0.075490 2.022706 0.997765 30.220169 85.511112 0.610761 0.397194 -1.093973 -0.009206 0.094947 -0.095334 0.134864 0.015835 -0.026090 0.119316 0.109235 -0.139978 -0.162252 0.074858 0.087395 13.596190 18.925232 6.594957 4.970846 12.016947 1.433534 9.846391 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000087 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= 655270 The rms potential error without charges in kcal/mol is= 5.50524 The rms potential error with partial charges in kcal/mol is= 1.39618 The RRMSE value at monopole order= 0.25361 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.38347 The RRMSE value at monopole order with cloud penetration is= 0.25130 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64339 The RRMSE value at dipole order= 0.11687 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62741 The RRMSE value at dipole order with cloud penetration= 0.11397 ****************************************************** 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.