76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.206700 0.000000 0.000000 }, { -0.930535 11.090732 0.000000 }, { -3.503976 -5.678326 12.222405 }] Co 3.197930 -1.275945 6.000956 1.097376 Co 4.347744 8.505867 3.696055 1.171222 Co 2.574259 6.688351 6.221449 1.097927 Co 1.424445 -3.093461 8.526350 1.171841 H -1.172291 8.981004 3.746167 0.141629 H 7.431567 7.514436 0.314116 0.151151 H 1.262061 7.768950 0.723566 0.143956 H -2.337813 0.564878 11.436504 0.062657 H -3.006677 0.377714 9.984483 0.080870 H -1.284098 4.265728 9.460141 0.152477 H 1.656820 2.517531 7.295554 0.134679 H -0.864289 0.240858 9.515142 0.134803 H 6.944480 -3.568598 8.476238 0.141622 H -1.659378 -2.102030 11.908289 0.151151 H 4.510128 -2.356544 11.498839 0.143955 H 8.110002 4.847528 0.785901 0.062653 H 8.778866 5.034692 2.237922 0.080867 H 7.056287 1.146678 2.762264 0.152470 H 4.115369 2.894875 4.926851 0.134688 H 6.636478 5.171548 2.707263 0.134792 C 1.417992 8.860490 3.150936 0.596876 C 0.216334 8.474488 2.339368 0.012247 C -1.061634 8.630643 2.869821 -0.139123 C 8.034570 8.273895 2.121810 0.010093 C 6.654436 8.411772 2.701152 0.548396 C 8.189830 7.738296 0.839679 -0.223417 C -0.736264 7.540113 0.349561 0.270023 C 0.391510 7.905405 1.076794 -0.228612 C -2.927087 0.985902 10.761828 0.158273 C -1.259437 2.240500 9.567699 0.278268 C -0.823693 3.488673 9.168026 -0.189595 C 0.285355 3.610787 8.341791 0.004786 C 0.780158 4.968652 7.951897 0.625778 C 0.924489 2.452209 7.896896 -0.139864 C 0.495940 1.206475 8.327125 0.020957 C 1.228181 -0.032763 7.905452 0.611688 C -0.589179 1.090050 9.191249 -0.242217 C 4.354197 -3.448084 9.071469 0.596912 C 5.555855 -3.062082 9.883037 0.012205 C 6.833823 -3.218237 9.352584 -0.139087 C -2.262381 -2.861489 10.100595 0.010169 C -0.882247 -2.999366 9.521253 0.548373 C -2.417641 -2.325890 11.382726 -0.223391 C -3.698247 -2.127707 11.872844 0.270013 C 5.380679 -2.492999 11.145611 -0.228613 C 8.699276 4.426504 1.460577 0.158275 C 7.031626 3.171906 2.654706 0.278260 C 6.595882 1.923733 3.054379 -0.189626 C 5.486834 1.801619 3.880614 0.004803 C 4.992031 0.443754 4.270508 0.625755 C 4.847700 2.960197 4.325509 -0.139881 C 5.276249 4.205931 3.895280 0.020973 C 4.544008 5.445169 4.316953 0.611662 C 6.361368 4.322356 3.031156 -0.242219 O 2.135374 -1.539978 4.198029 -0.494372 O 2.541205 8.474477 2.738063 -0.516954 O 5.653958 8.466169 1.941896 -0.476657 O 6.536822 8.479471 3.966293 -0.485590 O 6.007733 1.257899 11.312691 -0.226148 O -2.403441 2.258214 10.355555 -0.229420 O 1.599706 5.033905 6.995005 -0.512334 O 0.334354 5.940329 8.612884 -0.529285 O 1.750303 -0.015389 6.736501 -0.484771 O 1.280867 -1.002468 8.689274 -0.538400 O 3.673236 8.382351 5.579039 -0.751876 O 3.636815 6.952384 8.024376 -0.494458 O 3.230984 -3.062071 9.484342 -0.517037 O 0.118231 -3.053763 10.280509 -0.476733 O -0.764633 -3.067065 8.256112 -0.485592 O -0.235544 4.154507 0.909714 -0.226135 O 8.175630 3.154192 1.866850 -0.229442 O 4.172483 0.378501 5.227400 -0.512348 O 5.437835 -0.527923 3.609521 -0.529155 O 4.021886 5.427795 5.485904 -0.484868 O 4.491322 6.414874 3.533131 -0.538323 O 2.098953 -2.969945 6.643366 -0.752024 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 Co 3.197930 -1.275945 6.000956 1.097376 94.017647 0.19615816E+04 0.62377895E+05 15.766983 13.542476 0.488660 2.044400 0.997011 43.951504 115.153718 0.549365 0.350607 -1.197072 -0.017376 -0.000511 0.030556 0.035154 -0.027097 0.085053 0.003204 0.042264 -0.075756 -0.090005 -0.008172 0.098177 17.991020 16.420640 0.001032 -4.475360 19.869304 -0.373262 17.683117 2.526005 2 Co 4.347744 8.505867 3.696055 1.171222 105.738697 0.20040753E+04 0.63719990E+05 16.796323 13.457174 0.694591 2.121734 0.996218 42.573488 109.548552 0.568486 0.338864 -1.213973 0.011732 -0.014808 -0.011120 0.021922 0.002790 0.063829 -0.006085 -0.048660 0.186049 -0.083688 -0.006558 0.090245 20.531914 25.374172 -1.831613 -4.453468 22.155911 -0.536877 14.065658 3.008932 3 Co 2.574259 6.688351 6.221449 1.097927 93.980858 0.19606380E+04 0.62340391E+05 15.763396 13.539627 0.488325 2.044400 0.997010 43.940769 115.118677 0.549398 0.350629 -1.197054 0.017361 0.000397 -0.030504 0.035101 -0.027364 0.085862 0.002285 0.040072 -0.074839 -0.090699 -0.007798 0.098497 17.986716 16.416735 0.000847 -4.473780 19.864717 -0.373015 17.678696 2.528927 4 Co 1.424445 -3.093461 8.526350 1.171841 105.701516 0.20031855E+04 0.63684270E+05 16.792456 13.454142 0.695235 2.122022 0.996217 42.564383 109.516702 0.568556 0.338861 -1.213981 -0.011685 0.014823 0.011089 0.021892 0.003243 0.062460 -0.005921 -0.045955 0.184283 -0.081457 -0.007524 0.088981 20.527190 25.368142 -1.830801 -4.452381 22.150883 -0.536965 14.062545 3.013826 5 H -1.172291 8.981004 3.746167 0.141629 1.081987 0.79953986E+01 0.78019851E+02 1.704490 1.626410 -1.126423 2.360731 0.997012 3.336737 9.135420 0.505929 1.240656 -0.718672 -0.005550 0.016408 0.042205 0.045621 -0.003898 -0.001691 0.008619 -0.000028 0.042041 -0.012089 -0.005359 0.017448 1.726854 1.613915 -0.003044 -0.025782 1.474554 0.327831 2.092094 0.000456 6 H 7.431567 7.514436 0.314116 0.151151 1.111048 0.82699390E+01 0.81264305E+02 1.735091 1.655144 -1.088576 2.387064 0.997290 3.272986 8.949509 0.501774 1.242225 -0.719492 -0.032089 -0.004609 -0.024791 0.040811 0.005767 0.009854 0.004585 0.012969 0.015646 -0.011348 -0.005154 0.016502 1.761040 2.080289 0.091200 0.277235 1.485536 0.118513 1.717295 0.000123 7 H 1.262061 7.768950 0.723566 0.143956 1.060951 0.79078442E+01 0.77415380E+02 1.714057 1.639996 -1.346102 2.254581 0.995146 3.479773 9.730860 0.490545 1.275435 -0.709462 0.039792 -0.001777 -0.010783 0.041265 -0.002570 -0.008328 0.005370 0.022031 -0.023433 -0.013633 -0.004695 0.018327 1.742253 2.032011 -0.046396 -0.251505 1.391633 0.176943 1.803116 0.000164 8 H -2.337813 0.564878 11.436504 0.062657 1.409190 0.12207688E+02 0.13269609E+03 2.049812 2.015090 -1.372840 2.210906 0.992066 4.053596 11.793803 0.451746 1.247345 -0.716202 0.031422 -0.019693 0.036148 0.051787 -0.002606 0.009195 -0.006412 0.017277 0.002950 -0.012422 -0.003384 0.015806 2.056261 1.885426 -0.160785 0.143376 1.994879 -0.233071 2.288479 0.000055 9 H -3.006677 0.377714 9.984483 0.080870 1.493023 0.11995571E+02 0.12928834E+03 2.118822 1.990996 -1.122397 2.334470 0.994495 3.792415 10.840807 0.458582 1.239227 -0.720323 -0.007994 -0.027406 -0.044810 0.053132 0.002547 0.006181 0.005444 0.005183 0.019969 -0.007960 -0.004190 0.012150 2.184095 1.791773 0.138686 -0.071073 2.230484 0.603085 2.530028 0.000069 10 H -1.284098 4.265728 9.460141 0.152477 1.036670 0.74808260E+01 0.71699338E+02 1.654665 1.571063 -0.975352 2.442233 0.998438 3.199210 8.643022 0.516501 1.237283 -0.720117 -0.018849 0.033015 0.013041 0.040191 -0.009982 -0.005733 0.004416 -0.005692 -0.011045 -0.009550 -0.005319 0.014869 1.680937 1.550588 -0.248964 -0.172796 2.094074 0.107668 1.398149 0.000127 11 H 1.656820 2.517531 7.295554 0.134679 1.102343 0.80851295E+01 0.79093484E+02 1.720621 1.630483 -1.145670 2.346810 0.996862 3.384676 9.269713 0.507780 1.233039 -0.719983 0.032326 0.004197 -0.029048 0.043662 0.000929 -0.012612 -0.001375 0.013928 -0.003464 -0.010237 -0.006402 0.016639 1.747483 1.876038 0.044800 -0.461854 1.642618 -0.046500 1.723792 0.000059 12 H -0.864289 0.240858 9.515142 0.134803 1.062193 0.77978884E+01 0.76659573E+02 1.759758 1.660729 -1.335793 2.255770 0.993368 3.678081 10.569231 0.469748 1.326331 -0.697172 -0.004485 -0.034407 0.012111 0.036751 0.001462 -0.006404 -0.003486 -0.015474 -0.006066 -0.011229 0.000751 0.010478 1.808199 1.684246 0.216135 -0.296217 2.198710 -0.251603 1.541642 -0.000004 13 H 6.944480 -3.568598 8.476238 0.141622 1.082082 0.79963005E+01 0.78031059E+02 1.704603 1.626512 -1.126537 2.360670 0.997011 3.336923 9.136150 0.505907 1.240672 -0.718667 0.005553 -0.016408 -0.042203 0.045620 -0.003897 -0.001689 0.008620 -0.000035 0.042043 -0.012087 -0.005361 0.017449 1.726971 1.614022 -0.003043 -0.025781 1.474642 0.327867 2.092249 0.000455 14 H -1.659378 -2.102030 11.908289 0.151151 1.111179 0.82712047E+01 0.81280230E+02 1.735255 1.655292 -1.088781 2.386965 0.997288 3.273211 8.950452 0.501739 1.242258 -0.719484 0.032088 0.004609 0.024790 0.040810 0.005772 0.009857 0.004583 0.012956 0.015657 -0.011347 -0.005157 0.016505 1.761210 2.080508 0.091213 0.277274 1.485661 0.118533 1.717460 0.000123 15 H 4.510128 -2.356544 11.498839 0.143955 1.060957 0.79078936E+01 0.77416018E+02 1.714067 1.640002 -1.346109 2.254576 0.995146 3.479792 9.730937 0.490542 1.275438 -0.709461 -0.039792 0.001776 0.010784 0.041265 -0.002569 -0.008330 0.005370 0.022028 -0.023434 -0.013634 -0.004694 0.018328 1.742264 2.032028 -0.046396 -0.251507 1.391639 0.176944 1.803126 0.000165 16 H 8.110002 4.847528 0.785901 0.062653 1.409228 0.12208097E+02 0.13270153E+03 2.049841 2.015116 -1.372857 2.210894 0.992066 4.053647 11.793962 0.451747 1.247335 -0.716204 -0.031421 0.019691 -0.036148 0.051785 -0.002604 0.009195 -0.006412 0.017276 0.002951 -0.012422 -0.003383 0.015805 2.056291 1.885454 -0.160788 0.143377 1.994905 -0.233077 2.288514 0.000053 17 H 8.778866 5.034692 2.237922 0.080867 1.493025 0.11995570E+02 0.12928812E+03 2.118810 1.990984 -1.122384 2.334475 0.994495 3.792403 10.840703 0.458588 1.239213 -0.720326 0.007995 0.027406 0.044810 0.053132 0.002548 0.006181 0.005444 0.005183 0.019968 -0.007960 -0.004190 0.012150 2.184082 1.791763 0.138687 -0.071071 2.230469 0.603080 2.530014 0.000067 18 H 7.056287 1.146678 2.762264 0.152470 1.036711 0.74811819E+01 0.71703272E+02 1.654670 1.571070 -0.975502 2.442148 0.998437 3.199276 8.643102 0.516518 1.237235 -0.720127 0.018852 -0.033010 -0.013043 0.040189 -0.009985 -0.005733 0.004419 -0.005681 -0.011037 -0.009548 -0.005323 0.014871 1.680941 1.550595 -0.248961 -0.172797 2.094074 0.107666 1.398155 0.000127 19 H 4.115369 2.894875 4.926851 0.134688 1.102270 0.80844684E+01 0.79085488E+02 1.720559 1.630428 -1.145544 2.346881 0.996864 3.384543 9.269293 0.507782 1.233057 -0.719979 -0.032326 -0.004199 0.029048 0.043662 0.000932 -0.012612 -0.001376 0.013919 -0.003477 -0.010240 -0.006396 0.016637 1.747419 1.875968 0.044799 -0.461828 1.642560 -0.046498 1.723730 0.000060 20 H 6.636478 5.171548 2.707263 0.134792 1.062254 0.77983916E+01 0.76665220E+02 1.759769 1.660738 -1.335835 2.255734 0.993369 3.678130 10.569178 0.469769 1.326260 -0.697187 0.004487 0.034403 -0.012111 0.036748 0.001466 -0.006402 -0.003487 -0.015473 -0.006058 -0.011227 0.000749 0.010478 1.808212 1.684257 0.216138 -0.296220 2.198727 -0.251606 1.541651 -0.000003 21 C 1.417992 8.860490 3.150936 0.596876 24.533989 0.25599812E+03 0.53166572E+04 7.779944 5.664961 -0.056479 2.040628 0.999428 22.123102 61.441305 0.627359 0.470098 -1.023784 0.051664 0.025643 0.020983 0.061376 0.006461 -0.043559 -0.068171 -0.127034 0.003375 -0.091061 -0.020821 0.111882 9.429561 12.575894 0.760143 3.026478 5.854947 2.937050 9.857841 -0.004009 22 C 0.216334 8.474488 2.339368 0.012247 38.281032 0.41775710E+03 0.96297377E+04 9.744115 6.720788 0.052240 2.024060 0.999222 26.596557 73.338912 0.655341 0.405460 -1.081812 -0.030430 -0.004400 -0.038830 0.049529 -0.008946 -0.013375 0.002903 -0.006571 0.002992 -0.016447 -0.000494 0.016941 12.286861 16.737841 1.836573 3.579770 6.555028 3.849489 13.567713 0.011434 23 C -1.061634 8.630643 2.869821 -0.139123 34.996358 0.44906154E+03 0.10658309E+05 9.338912 7.125827 -0.076217 1.944238 0.999448 29.815129 86.521089 0.608594 0.424029 -1.057897 0.001353 0.001680 -0.017723 0.017853 -0.007912 -0.007132 -0.008519 -0.069769 0.067572 -0.047960 0.016338 0.031622 10.786606 17.136498 0.916990 0.956001 5.814860 2.118918 9.408459 0.003117 24 C 8.034570 8.273895 2.121810 0.010093 38.227326 0.42549611E+03 0.98672285E+04 9.784990 6.823572 0.042040 2.020763 0.999242 26.797196 74.458651 0.643646 0.410355 -1.077042 0.036925 0.007629 -0.026506 0.046089 -0.002876 0.008487 -0.003508 -0.002369 0.059679 -0.014062 -0.008542 0.022604 12.301917 19.164486 -0.557684 -2.940022 6.419105 2.770998 11.322159 0.003869 25 C 6.654436 8.411772 2.701152 0.548396 25.407935 0.27724579E+03 0.58621180E+04 7.982989 5.879779 -0.067004 2.028551 0.999410 22.688177 63.163790 0.619481 0.467615 -1.027195 -0.039961 0.014937 0.018456 0.046483 0.020908 0.025860 0.002618 -0.183607 -0.090277 -0.089923 -0.019499 0.109422 9.762955 15.665109 -1.359557 -3.136751 4.927851 0.591026 8.695906 -0.002986 26 C 8.189830 7.738296 0.839679 -0.223417 36.769103 0.47905245E+03 0.11558425E+05 9.636299 7.343549 -0.049219 1.947060 0.999120 30.839605 90.309326 0.601354 0.422144 -1.058799 -0.021757 0.032831 0.006167 0.039866 0.011908 0.036547 -0.020441 -0.045108 0.007093 -0.055595 0.018309 0.037286 11.234546 14.314194 -1.337183 -3.705099 6.787435 3.099144 12.602010 0.001503 27 C -0.736264 7.540113 0.349561 0.270023 32.180752 0.37009996E+03 0.83633673E+04 9.020264 6.597067 -0.198996 1.956269 0.999556 25.375983 71.678848 0.614653 0.440975 -1.048365 0.001640 -0.007980 -0.061412 0.061950 -0.009140 -0.007976 0.021731 0.009785 0.096910 -0.030745 -0.011405 0.042150 10.909044 12.535839 -0.439937 -2.733686 6.533332 3.756075 13.657962 0.001292 28 C 0.391510 7.905405 1.076794 -0.228612 37.193760 0.50067520E+03 0.12223492E+05 9.732860 7.537908 -0.128195 1.916819 0.999040 31.354163 92.589118 0.589508 0.425576 -1.055854 0.017026 0.028443 0.028990 0.044038 -0.013489 -0.019699 -0.025142 -0.016845 -0.093588 -0.050372 0.015189 0.035183 11.129694 11.328465 1.120025 1.301060 6.869787 4.321372 15.190829 0.002173 29 C -2.927087 0.985902 10.761828 0.158273 23.062500 0.30592232E+03 0.66085679E+04 7.055527 5.757528 -0.010617 2.021346 0.999186 25.407253 70.757425 0.697779 0.406342 -1.067288 -0.049901 0.090492 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15.970552 -1.339830 1.213861 5.719103 0.493511 6.542887 0.064982 68 O 0.118231 -3.053763 10.280509 -0.476733 26.802476 0.39971198E+03 0.89094312E+04 7.004309 6.088262 0.640745 2.272904 0.998677 25.991356 65.471684 0.790192 0.347753 -1.149780 -0.024814 -0.005130 0.014617 0.029252 0.002502 0.038406 -0.006019 0.008646 -0.121825 -0.058944 0.016545 0.042400 7.675812 11.209996 -0.808806 0.630600 5.171484 -0.113276 6.645956 0.041234 69 O -0.764633 -3.067065 8.256112 -0.485592 26.265649 0.41139411E+03 0.92193611E+04 6.858481 6.151687 0.791415 2.315369 0.999487 26.091483 65.511874 0.792322 0.344954 -1.154196 -0.041169 -0.009567 0.002771 0.042357 0.013284 -0.020731 -0.002431 -0.054584 0.138176 -0.057154 0.006258 0.050896 7.333318 8.001195 -0.338698 -1.885375 5.030046 0.487476 8.968715 0.053458 70 O -0.235544 4.154507 0.909714 -0.226135 26.200664 0.32688303E+03 0.69402253E+04 7.119487 5.562554 0.198678 2.175735 0.998727 22.993402 56.834140 0.812714 0.354966 -1.142006 -0.147116 -0.046864 -0.060355 0.165777 -0.049095 -0.106918 0.090851 0.111840 0.164554 -0.128517 -0.058590 0.187107 8.463379 8.444985 -0.986061 -4.168877 5.551644 2.524483 11.393507 0.000986 71 O 8.175630 3.154192 1.866850 -0.229442 26.443118 0.31334766E+03 0.65568877E+04 7.075569 5.385293 0.431631 2.257135 0.999362 22.561470 54.651912 0.843357 0.347075 -1.152996 -0.053662 0.132322 0.031127 0.146143 0.087703 -0.102662 -0.059066 -0.009800 -0.139289 -0.121884 -0.049597 0.171482 8.603426 10.127361 2.815394 -5.352482 6.927672 -2.524438 8.755244 0.001051 72 O 4.172483 0.378501 5.227400 -0.512348 33.403721 0.46448781E+03 0.10740720E+05 8.150099 6.576284 0.477586 2.202620 0.999074 26.819421 68.628897 0.758628 0.349155 -1.149551 0.008173 0.023420 -0.040307 0.047328 -0.007834 0.002098 -0.011664 0.086681 0.019479 -0.049622 0.008530 0.041092 9.316736 9.355465 2.987158 -4.472344 9.026041 -2.495138 9.568704 0.019951 73 O 5.437835 -0.527923 3.609521 -0.529155 36.857859 0.50826912E+03 0.12032117E+05 8.789103 6.938815 0.360943 2.164411 0.998545 27.225730 70.708090 0.728366 0.355229 -1.143527 -0.001209 0.039311 0.002939 0.039440 -0.031698 0.045095 0.026307 0.036571 0.041327 -0.070113 0.012250 0.057863 10.371543 6.691770 -1.364807 -1.257323 18.018191 2.375640 6.404667 0.053803 74 O 4.021886 5.427795 5.485904 -0.484868 33.390551 0.45151857E+03 0.10363913E+05 8.189530 6.506228 0.496907 2.228725 0.997988 26.194119 66.713075 0.759003 0.351572 -1.147930 0.046318 0.003009 -0.004927 0.046677 0.030191 -0.015846 0.024613 0.032114 0.094449 -0.059362 0.018422 0.040940 9.479938 8.302366 -2.156105 -4.840774 7.607207 2.456784 12.530241 0.037150 75 O 4.491322 6.414874 3.533131 -0.538323 36.192602 0.51805974E+03 0.12349657E+05 8.702086 7.053990 0.224833 2.114926 0.998175 27.621871 72.506388 0.713362 0.360181 -1.137072 -0.000785 -0.031551 0.004348 0.031859 0.029448 0.060930 -0.025911 0.016533 -0.001704 -0.078682 0.013333 0.065349 9.932723 6.380427 -1.636863 -0.225094 15.930656 -3.282072 7.487088 0.048184 76 O 2.098953 -2.969945 6.643366 -0.752024 49.373271 0.10106906E+04 0.28291933E+05 10.601461 9.752204 0.344148 2.051904 0.999587 34.200356 95.262979 0.620073 0.352873 -1.150281 -0.125459 0.014469 -0.089799 0.154962 -0.002108 0.036316 -0.013095 0.078696 -0.131560 -0.058623 -0.014368 0.072991 11.502385 10.469983 -0.460989 -2.917656 11.467292 -1.510211 12.569880 0.145207 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 12.229121 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= 69754 The rms potential error without charges in kcal/mol is= 4.02636 The rms potential error with partial charges in kcal/mol is= 1.40910 The RRMSE value at monopole order= 0.34997 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.40727 The RRMSE value at monopole order with cloud penetration is= 0.34951 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.56508 The RRMSE value at dipole order= 0.14035 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.56014 The RRMSE value at dipole order with cloud penetration= 0.13912 ****************************************************** 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.