108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.827400 0.000000 0.000000 }, { 0.000000 11.310800 0.000000 }, { 0.000000 -0.384234 14.502111 }] Zn 9.034231 8.521205 1.921530 0.952247 Zn 1.037282 8.265470 4.542641 0.935479 Zn 4.120531 8.252878 5.329526 0.952247 Zn 5.950982 8.508613 2.708414 0.935479 Zn 0.793169 2.405361 12.580581 0.952247 Zn 8.790118 2.661096 9.959470 0.935479 Zn 5.706869 2.673688 9.172585 0.952247 Zn 3.876418 2.417953 11.793697 0.935479 Zn 0.000000 5.655400 0.000000 0.953524 Zn 4.913700 -0.192117 7.251056 0.953524 Zn 0.000000 0.000000 0.000000 0.966411 Zn 4.913700 5.463283 7.251056 0.966411 H 7.388239 9.617983 5.320825 0.031785 H 0.352804 5.305564 3.854661 0.038468 H 6.051713 6.285548 0.635192 0.030592 H 1.814138 11.063669 3.393494 0.032585 H 1.520299 7.517032 13.452158 0.032712 H 6.889990 11.201097 0.127619 0.037832 H 2.474539 7.156100 1.930231 0.031785 H 5.266504 0.157719 3.396394 0.038468 H 1.138013 10.488535 6.615863 0.030592 H 6.727838 5.710414 3.857562 0.032585 H 6.433999 8.872817 8.301008 0.032712 H 1.976290 5.572986 7.123437 0.037832 H 2.439161 1.308583 9.181286 0.031785 H 9.474596 5.621002 10.647450 0.038468 H 3.775687 4.641018 13.866919 0.030592 H 8.013262 -0.137103 11.108617 0.032585 H 8.307101 3.409534 1.049953 0.032712 H 2.937410 -0.274531 14.374492 0.037832 H 7.352861 3.770466 12.571880 0.031785 H 4.560896 10.768847 11.105717 0.038468 H 8.689387 0.438031 7.886248 0.030592 H 3.099562 5.216152 10.644549 0.032585 H 3.393401 2.053749 6.201103 0.032712 H 7.851110 5.353580 7.378674 0.037832 C 8.096795 9.284958 4.784246 0.537457 C 0.145446 5.795788 3.068647 0.523288 C 6.978437 6.463755 0.739608 0.532046 C 1.228425 10.751414 2.713345 0.525996 C 1.001412 8.016360 14.072849 0.542646 C 7.063935 10.494924 0.739608 0.533656 C 3.183095 7.489125 2.466809 0.537457 C 5.059146 10.978295 4.182409 0.523288 C 2.064737 10.310328 6.511448 0.532046 C 6.142125 6.022669 4.537711 0.525996 C 5.915112 8.373489 7.680318 0.542646 C 2.150235 6.279159 6.511448 0.533656 C 1.730605 1.641608 9.717865 0.537457 C 9.681954 5.130778 11.433464 0.523288 C 2.848963 4.462811 13.762503 0.532046 C 8.598975 0.175152 11.788766 0.525996 C 8.825988 2.910206 0.429262 0.542646 C 2.763465 0.431642 13.762503 0.533656 C 6.644305 3.437441 12.035302 0.537457 C 4.768254 -0.051729 10.319702 0.523288 C 7.762663 0.616238 7.990663 0.532046 C 3.685275 4.903897 9.964400 0.525996 C 3.912288 2.553077 6.821793 0.542646 C 7.677165 4.647407 7.990663 0.533656 O 7.832438 9.060594 3.561718 -0.544047 O 9.200412 9.109359 5.349829 -0.502443 O 0.033413 7.051606 3.184664 -0.542430 O 0.007862 5.146089 2.018694 -0.502152 O 7.294879 7.339085 1.598133 -0.540266 O 7.754801 5.817661 0.023203 -0.497585 O 0.792088 9.555913 2.839513 -0.546683 O 0.968982 0.236218 1.799712 -0.490953 O 0.221116 7.733252 0.339349 -0.543810 O 1.145875 9.240534 14.059797 -0.505631 O 8.286464 10.131859 0.867226 -0.537607 O 6.087092 10.015504 1.331294 -0.493150 O 2.918738 7.713489 3.689337 -0.544047 O 4.286712 7.664724 1.901227 -0.502442 O 4.947113 9.722477 4.066392 -0.542430 O 4.921562 0.317194 5.232362 -0.502152 O 2.381179 9.434998 5.652923 -0.540266 O 2.841101 10.956422 7.227852 -0.497585 O 5.705788 7.218170 4.411542 -0.546683 O 5.882682 5.227065 5.451344 -0.490953 O 5.134817 9.040831 6.911706 -0.543810 O 6.059575 7.149315 7.693370 -0.505631 O 3.372764 6.642224 6.383829 -0.537607 O 1.173392 6.758579 5.919762 -0.493150 O 1.994962 1.865972 10.940393 -0.544047 O 0.626988 1.817207 9.152282 -0.502443 O -0.033413 3.874960 11.317447 -0.542430 O -0.007862 5.780477 12.483417 -0.502152 O 2.532521 3.587481 12.903978 -0.540266 O 2.072599 5.493139 -0.023203 -0.497585 O 9.035312 1.370653 11.662598 -0.546684 O 8.858418 10.690348 12.702399 -0.490953 O 9.606283 3.193314 14.162762 -0.543810 O 8.681525 1.686032 0.442314 -0.505631 O 1.540936 0.794707 13.634885 -0.537607 O 3.740308 0.911062 13.170817 -0.493150 O 6.908662 3.213077 10.812774 -0.544047 O 5.540688 3.261842 12.600884 -0.502442 O 4.880287 1.204089 10.435719 -0.542430 O 4.905838 10.609372 9.269749 -0.502152 O 7.446221 1.491568 8.849188 -0.540266 O 6.986299 -0.029856 7.274259 -0.497585 O 4.121612 3.708396 10.090569 -0.546683 O 3.944718 5.699501 9.050767 -0.490953 O 4.692584 1.885735 7.590405 -0.543810 O 3.767825 3.777251 6.808741 -0.505631 O 6.454636 4.284342 8.118282 -0.537607 O 8.654008 4.167987 8.582349 -0.493150 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 9.034231 8.521205 1.921530 0.952247 71.308770 0.14688519E+04 0.44441513E+05 15.619924 13.841627 0.179792 1.928390 0.997457 45.399086 124.892099 0.413874 0.489134 -1.076899 -0.004856 -0.002880 0.009828 0.011334 0.002695 0.004483 -0.002357 0.017075 0.013978 -0.011863 0.001865 0.009998 17.219429 18.421359 -0.656882 -0.486247 15.891710 -0.270037 17.345219 0.000001 2 Zn 1.037282 8.265470 4.542641 0.935479 88.588860 0.17456012E+04 0.54752138E+05 17.116618 14.435503 0.236340 1.944551 0.997171 45.422897 124.299868 0.436214 0.447662 -1.108896 -0.002252 -0.004555 0.002071 0.005487 0.021493 -0.011954 0.000219 0.029350 0.062843 -0.037096 0.007716 0.029380 19.810840 23.917403 -0.789175 5.173518 15.619113 -0.038545 19.896005 0.000002 3 Zn 4.120531 8.252878 5.329526 0.952247 71.308763 0.14688519E+04 0.44441512E+05 15.619923 13.841627 0.179793 1.928390 0.997457 45.399085 124.892097 0.413874 0.489134 -1.076899 -0.004856 0.002881 -0.009828 0.011334 -0.002695 -0.004483 -0.002357 0.017075 0.013978 -0.011863 0.001865 0.009998 17.219428 18.421356 0.656887 0.486246 15.891713 -0.270039 17.345214 0.000001 4 Zn 5.950982 8.508613 2.708414 0.935479 88.588874 0.17456010E+04 0.54752132E+05 17.116619 14.435502 0.236340 1.944551 0.997171 45.422897 124.299868 0.436214 0.447662 -1.108896 -0.002252 0.004555 -0.002071 0.005487 -0.021494 0.011954 0.000219 0.029350 0.062843 -0.037096 0.007716 0.029380 19.810843 23.917410 0.789180 -5.173519 15.619116 -0.038549 19.896004 0.000002 5 Zn 0.793169 2.405361 12.580581 0.952247 71.308766 0.14688519E+04 0.44441513E+05 15.619923 13.841627 0.179792 1.928390 0.997457 45.399086 124.892099 0.413874 0.489134 -1.076899 0.004856 0.002880 -0.009828 0.011334 0.002695 0.004483 -0.002357 0.017075 0.013978 -0.011863 0.001865 0.009998 17.219428 18.421361 -0.656882 -0.486246 15.891710 -0.270039 17.345215 0.000001 6 Zn 8.790118 2.661096 9.959470 0.935479 88.588859 0.17456011E+04 0.54752136E+05 17.116618 14.435503 0.236340 1.944551 0.997171 45.422896 124.299863 0.436214 0.447662 -1.108896 0.002252 0.004555 -0.002071 0.005487 0.021493 -0.011954 0.000219 0.029350 0.062843 -0.037096 0.007716 0.029380 19.810840 23.917402 -0.789175 5.173518 15.619113 -0.038544 19.896004 0.000002 7 Zn 5.706869 2.673688 9.172585 0.952247 71.308769 0.14688520E+04 0.44441515E+05 15.619923 13.841627 0.179793 1.928390 0.997457 45.399087 124.892102 0.413874 0.489134 -1.076899 0.004856 -0.002881 0.009828 0.011334 -0.002695 -0.004483 -0.002357 0.017075 0.013978 -0.011863 0.001865 0.009998 17.219429 18.421354 0.656888 0.486247 15.891716 -0.270037 17.345216 0.000001 8 Zn 3.876418 2.417953 11.793697 0.935479 88.588872 0.17456010E+04 0.54752130E+05 17.116619 14.435502 0.236340 1.944551 0.997171 45.422896 124.299865 0.436214 0.447662 -1.108896 0.002252 -0.004555 0.002071 0.005487 -0.021494 0.011954 0.000219 0.029350 0.062843 -0.037096 0.007716 0.029380 19.810843 23.917410 0.789180 -5.173519 15.619116 -0.038549 19.896004 0.000002 9 Zn 0.000000 5.655400 0.000000 0.953524 81.963028 0.16424327E+04 0.50810640E+05 16.666031 14.328978 0.211779 1.943786 0.996501 44.947344 122.729286 0.422343 0.468785 -1.094610 0.000000 -0.000000 -0.000000 0.000000 0.015706 0.031079 -0.025735 -0.019160 -0.044321 -0.052983 0.021502 0.031481 18.897084 16.534507 -0.405813 -1.048326 22.262531 4.577368 17.894213 0.000002 10 Zn 4.913700 -0.192117 7.251056 0.953524 81.963033 0.16424327E+04 0.50810641E+05 16.666032 14.328978 0.211779 1.943785 0.996501 44.947344 122.729285 0.422343 0.468785 -1.094610 -0.000000 0.000000 -0.000000 0.000000 -0.015706 -0.031079 -0.025735 -0.019160 -0.044321 -0.052983 0.021502 0.031481 18.897085 16.534505 0.405817 1.048328 22.262527 4.577373 17.894221 0.000002 11 Zn 0.000000 0.000000 0.000000 0.966411 87.740939 0.17491683E+04 0.54833891E+05 17.036843 14.486157 0.192436 1.938714 0.996967 44.750630 122.003503 0.434293 0.449890 -1.108695 -0.000000 -0.000000 -0.000000 0.000000 0.012720 -0.015641 0.044950 0.033866 -0.042818 -0.061749 0.028282 0.033468 19.520581 16.721978 0.710552 -0.727531 22.891755 -6.072769 18.948010 0.000003 12 Zn 4.913700 5.463283 7.251056 0.966411 87.740932 0.17491683E+04 0.54833891E+05 17.036842 14.486157 0.192436 1.938714 0.996967 44.750631 122.003507 0.434293 0.449890 -1.108695 -0.000000 -0.000000 0.000000 0.000000 -0.012720 0.015641 0.044950 0.033866 -0.042818 -0.061749 0.028282 0.033468 19.520579 16.721975 -0.710550 0.727526 22.891749 -6.072766 18.948012 0.000003 13 H 7.388239 9.617983 5.320825 0.031785 1.249915 0.88380955E+01 0.89604073E+02 1.952365 1.757139 -1.239481 2.263087 0.994303 4.097288 11.937235 0.461161 1.310041 -0.699677 -0.047587 0.021950 0.036798 0.064035 -0.004979 -0.005453 -0.004644 0.005902 -0.002924 -0.010338 0.002852 0.007486 2.072174 2.459432 -0.388573 -0.644643 1.665445 0.354405 2.091645 0.000001 14 H 0.352804 5.305564 3.854661 0.038468 1.324942 0.98050187E+01 0.98909141E+02 1.824028 1.702487 -0.852256 2.446360 0.999105 3.483042 9.148081 0.547731 1.108538 -0.752462 0.014573 -0.037963 0.049438 0.064013 -0.004255 0.000766 -0.008958 -0.012412 -0.006422 -0.008479 -0.005085 0.013565 1.859063 1.493367 -0.085272 0.245551 1.738314 -0.423149 2.345509 0.000000 15 H 6.051713 6.285548 0.635192 0.030592 1.336884 0.97036600E+01 0.98528868E+02 1.889067 1.730332 -0.939970 2.398825 0.998333 3.704063 10.056142 0.521343 1.157057 -0.737676 -0.060501 -0.013448 -0.012212 0.063170 0.007360 0.004780 -0.000412 0.002782 -0.003719 -0.008578 -0.000720 0.009297 1.954907 2.782410 0.179458 0.101328 1.531113 0.161895 1.551199 0.000001 16 H 1.814138 11.063669 3.393494 0.032585 1.307059 0.95785774E+01 0.96975323E+02 1.873521 1.730827 -0.733777 2.499229 0.999548 3.611054 9.799717 0.515832 1.172837 -0.734943 0.039452 0.025202 0.041163 0.062338 0.004617 0.005341 0.006401 -0.001173 -0.005933 -0.007340 -0.003657 0.010997 1.933210 1.978329 0.215940 0.652443 1.585404 0.185883 2.235896 0.000001 17 H 1.520299 7.517032 13.452158 0.032712 1.452792 0.10881169E+02 0.11339940E+03 1.983646 1.825190 -1.016376 2.365833 0.997502 3.726713 10.163630 0.511917 1.148079 -0.741036 0.038056 -0.027048 -0.047965 0.066936 -0.001670 -0.016186 0.000754 0.010387 0.011177 -0.012736 -0.007088 0.019824 2.050073 1.852351 -0.350861 -0.388724 2.253902 0.524474 2.043965 0.000000 18 H 6.889990 11.201097 0.127619 0.037832 1.378981 0.10019000E+02 0.10302289E+03 1.961374 1.783056 -1.126041 2.322565 0.995920 3.801458 10.544040 0.500564 1.189972 -0.729140 -0.017994 0.048948 -0.041687 0.066765 -0.006997 0.003787 -0.009898 -0.003252 0.000065 -0.009836 -0.004639 0.014476 2.051571 1.690858 -0.074415 0.083693 2.310675 -0.772682 2.153179 0.000001 19 H 2.474539 7.156100 1.930231 0.031785 1.249914 0.88380857E+01 0.89603956E+02 1.952365 1.757139 -1.239481 2.263087 0.994303 4.097287 11.937234 0.461160 1.310042 -0.699677 -0.047587 -0.021950 -0.036798 0.064035 0.004979 0.005453 -0.004644 0.005902 -0.002924 -0.010338 0.002852 0.007486 2.072174 2.459433 0.388574 0.644643 1.665445 0.354405 2.091644 0.000001 20 H 5.266504 0.157719 3.396394 0.038468 1.324942 0.98050246E+01 0.98909213E+02 1.824028 1.702488 -0.852256 2.446360 0.999105 3.483042 9.148081 0.547731 1.108538 -0.752462 0.014573 0.037963 -0.049438 0.064013 0.004255 -0.000766 -0.008958 -0.012412 -0.006422 -0.008479 -0.005085 0.013565 1.859064 1.493367 0.085272 -0.245551 1.738314 -0.423149 2.345510 0.000000 21 H 1.138013 10.488535 6.615863 0.030592 1.336884 0.97036550E+01 0.98528793E+02 1.889066 1.730331 -0.939970 2.398825 0.998333 3.704062 10.056134 0.521343 1.157056 -0.737676 -0.060501 0.013448 0.012212 0.063170 -0.007360 -0.004780 -0.000412 0.002782 -0.003719 -0.008578 -0.000720 0.009297 1.954906 2.782408 -0.179457 -0.101327 1.531112 0.161894 1.551197 0.000001 22 H 6.727838 5.710414 3.857562 0.032585 1.307059 0.95785760E+01 0.96975306E+02 1.873520 1.730827 -0.733777 2.499229 0.999548 3.611054 9.799717 0.515832 1.172837 -0.734943 0.039452 -0.025202 -0.041163 0.062338 -0.004617 -0.005341 0.006401 -0.001173 -0.005933 -0.007340 -0.003657 0.010997 1.933209 1.978329 -0.215940 -0.652442 1.585404 0.185883 2.235895 0.000001 23 H 6.433999 8.872817 8.301008 0.032712 1.452792 0.10881162E+02 0.11339930E+03 1.983645 1.825189 -1.016376 2.365833 0.997502 3.726713 10.163628 0.511917 1.148078 -0.741036 0.038056 0.027048 0.047965 0.066936 0.001670 0.016186 0.000754 0.010387 0.011177 -0.012736 -0.007088 0.019824 2.050072 1.852350 0.350861 0.388724 2.253902 0.524474 2.043963 0.000000 24 H 1.976290 5.572986 7.123437 0.037832 1.378981 0.10019000E+02 0.10302289E+03 1.961373 1.783056 -1.126041 2.322565 0.995920 3.801458 10.544039 0.500565 1.189972 -0.729140 -0.017994 -0.048948 0.041687 0.066765 0.006997 -0.003787 -0.009898 -0.003252 0.000065 -0.009836 -0.004639 0.014475 2.051570 1.690858 0.074415 -0.083693 2.310675 -0.772682 2.153179 0.000001 25 H 2.439161 1.308583 9.181286 0.031785 1.249915 0.88380968E+01 0.89604089E+02 1.952365 1.757139 -1.239481 2.263087 0.994303 4.097288 11.937235 0.461161 1.310041 -0.699677 0.047587 -0.021950 -0.036798 0.064035 -0.004979 -0.005453 -0.004644 0.005902 -0.002924 -0.010338 0.002852 0.007486 2.072175 2.459433 -0.388573 -0.644643 1.665446 0.354405 2.091645 0.000001 26 H 9.474596 5.621002 10.647450 0.038468 1.324941 0.98050138E+01 0.98909083E+02 1.824028 1.702487 -0.852256 2.446360 0.999105 3.483041 9.148079 0.547731 1.108539 -0.752462 -0.014573 0.037963 -0.049438 0.064013 -0.004255 0.000766 -0.008958 -0.012412 -0.006422 -0.008479 -0.005085 0.013565 1.859063 1.493367 -0.085272 0.245551 1.738314 -0.423149 2.345509 0.000000 27 H 3.775687 4.641018 13.866919 0.030592 1.336884 0.97036543E+01 0.98528789E+02 1.889066 1.730331 -0.939969 2.398825 0.998333 3.704062 10.056136 0.521343 1.157056 -0.737676 0.060501 0.013448 0.012212 0.063170 0.007360 0.004780 -0.000412 0.002782 -0.003719 -0.008578 -0.000720 0.009297 1.954906 2.782408 0.179457 0.101328 1.531113 0.161894 1.551198 0.000001 28 H 8.013262 -0.137103 11.108617 0.032585 1.307059 0.95785730E+01 0.96975268E+02 1.873520 1.730827 -0.733776 2.499229 0.999548 3.611053 9.799714 0.515832 1.172837 -0.734943 -0.039452 -0.025202 -0.041163 0.062338 0.004617 0.005341 0.006401 -0.001173 -0.005933 -0.007340 -0.003657 0.010997 1.933209 1.978329 0.215940 0.652442 1.585403 0.185883 2.235895 0.000001 29 H 8.307101 3.409534 1.049953 0.032712 1.452792 0.10881165E+02 0.11339933E+03 1.983645 1.825189 -1.016375 2.365833 0.997502 3.726712 10.163626 0.511917 1.148079 -0.741036 -0.038056 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76.261372 0.659370 0.366502 -1.132669 -0.018852 0.053173 -0.023676 0.061182 -0.005255 0.048706 0.000074 -0.052588 -0.178755 -0.086118 0.029205 0.056912 10.278465 8.403233 -2.579685 -0.847029 14.102961 -2.674549 8.329202 -0.000000 104 O 3.944718 5.699501 9.050767 -0.490953 31.486939 0.43340590E+03 0.98453563E+04 7.804123 6.347803 0.434490 2.202905 0.998825 26.087388 66.064071 0.773368 0.348645 -1.150508 0.011704 -0.041138 0.026339 0.050230 0.065047 0.035630 -0.051398 0.041200 0.097597 -0.111616 0.051690 0.059926 8.788954 5.593093 1.033569 -1.988396 9.040892 -4.876672 11.732877 -0.000000 105 O 4.692584 1.885735 7.590405 -0.543810 40.344583 0.64608919E+03 0.16314777E+05 9.478851 7.980178 -0.286954 1.959774 0.994616 28.319129 77.106695 0.656226 0.369627 -1.127046 -0.022438 0.036934 -0.041201 0.059709 -0.027978 -0.007476 -0.045024 0.051975 0.035840 -0.068795 0.024467 0.044328 10.519278 8.589123 -1.940223 3.041096 12.860429 -0.617713 10.108282 -0.000000 106 O 3.767825 3.777251 6.808741 -0.505631 35.530405 0.48159207E+03 0.11245815E+05 8.568465 6.761865 0.447319 2.210980 0.998006 26.442992 68.164833 0.736732 0.356029 -1.143103 0.019704 -0.044719 0.009618 0.049805 -0.007759 -0.081468 -0.003341 -0.059947 -0.096684 -0.105415 0.045533 0.059882 9.866182 5.913375 -0.409487 0.311815 18.074504 -1.023069 5.610666 -0.000000 107 O 6.454636 4.284342 8.118282 -0.537607 39.349234 0.61832618E+03 0.15407240E+05 9.236558 7.748105 -0.211521 1.985096 0.995425 27.929612 74.968403 0.675141 0.364087 -1.133951 0.061463 0.009619 -0.001832 0.062238 0.019752 -0.013854 0.049914 0.053764 -0.032086 -0.071839 0.032572 0.039267 10.184381 14.035856 1.039468 0.610733 9.230793 -2.669521 7.286496 -0.000000 108 O 8.654008 4.167987 8.582349 -0.493150 32.137350 0.44531192E+03 0.10182649E+05 7.926676 6.444225 0.583264 2.257049 0.998969 26.020312 66.070493 0.765952 0.349710 -1.149849 -0.051373 0.000220 -0.015768 0.053739 -0.064602 0.050273 0.037319 -0.015829 0.071515 -0.106826 0.048563 0.058263 8.894896 10.610901 -2.664007 3.777183 7.307211 -3.106377 8.766575 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000086 The total net atomic charge of the unit cell is -0.000001 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= 27160 The rms potential error without charges in kcal/mol is= 2.85668 The rms potential error with partial charges in kcal/mol is= 0.78903 The RRMSE value at monopole order= 0.27621 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.77640 The RRMSE value at monopole order with cloud penetration is= 0.27178 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.71665 The RRMSE value at dipole order= 0.25087 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.69997 The RRMSE value at dipole order with cloud penetration= 0.24503 ****************************************************** 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.