76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.782000 0.000000 0.000000 }, { -1.938072 10.707009 0.000000 }, { 0.000000 0.000000 15.510000 }] Yb 0.779847 4.267386 13.927980 1.332032 Yb 3.642117 1.086119 6.172980 1.332035 Yb 8.064081 6.439623 1.582020 1.332029 Yb 5.201811 9.620890 9.337020 1.332031 H 4.476856 1.964736 11.865150 0.130092 H 8.395227 2.386592 12.618936 0.124532 H 5.685422 4.413429 14.799642 0.134686 H -0.054892 3.388768 4.110150 0.130090 H 6.808737 2.966912 4.863936 0.124532 H 9.518542 0.940075 7.044642 0.134685 H 4.367072 8.742273 3.644850 0.130090 H 0.448701 8.320417 2.891064 0.124532 H 3.158506 6.293580 0.710358 0.134685 H 8.898820 7.318241 11.399850 0.130091 H 2.035191 7.740097 10.646064 0.124532 H -0.674614 9.766934 8.465358 0.134686 C 3.430485 3.599696 13.611576 0.561172 C 4.860024 3.243153 13.372722 -0.012575 C 5.162322 2.353401 12.358368 -0.100673 C 6.489700 2.031120 12.068331 -0.010944 C 7.510769 2.602874 12.806607 -0.109685 C 7.216818 3.500121 13.830267 -0.030667 C 5.885019 3.817049 14.114100 -0.093244 C 6.759456 1.047145 10.974876 0.550044 C 8.331317 4.127552 14.625930 0.638536 C 0.991479 1.753808 5.856576 0.561163 C 10.343940 2.110351 5.617722 -0.012575 C 10.041642 3.000104 4.603368 -0.100673 C 8.714264 3.322385 4.313331 -0.010943 C 7.693195 2.750631 5.051607 -0.109685 C 7.987146 1.853383 6.075267 -0.030668 C 9.318945 1.536456 6.359100 -0.093244 C 8.444508 4.306359 3.219876 0.550040 C 6.872647 1.225953 6.870930 0.638537 C 5.413443 7.107313 1.898424 0.561170 C 3.983904 7.463856 2.137278 -0.012576 C 3.681606 8.353608 3.151632 -0.100672 C 2.354228 8.675889 3.441669 -0.010942 C 1.333159 8.104135 2.703393 -0.109684 C 1.627110 7.206888 1.679733 -0.030666 C 2.958909 6.889960 1.395900 -0.093243 C 2.084472 9.659864 4.535124 0.550040 C 0.512611 6.579457 0.884070 0.638536 C 7.852449 8.953201 9.653424 0.561167 C -1.500012 8.596658 9.892278 -0.012575 C -1.197714 7.706905 10.906632 -0.100674 C 0.129664 7.384624 11.196669 -0.010944 C 1.150733 7.956378 10.458393 -0.109684 C 0.856782 8.853626 9.434733 -0.030668 C -0.475017 9.170553 9.150900 -0.093244 C 0.399420 6.400650 12.290124 0.550035 C 1.971281 9.481056 8.639070 0.638537 O 2.545828 3.108245 12.871749 -0.540483 O 3.126550 4.409146 14.529768 -0.468462 O 7.929231 0.588885 10.812021 -0.513094 O 5.811684 0.654198 10.258314 -0.503876 O 8.033916 5.109385 15.337839 -0.513012 O 9.475311 3.621110 14.529768 -0.574382 O 1.876136 2.245260 5.116749 -0.540478 O 1.295414 0.944358 6.774768 -0.468453 O 7.274733 4.764619 3.057021 -0.513091 O 9.392280 4.699306 2.503314 -0.503871 O 7.170048 0.244120 7.582839 -0.513010 O 5.728653 1.732394 6.774768 -0.574385 O 6.298100 7.598764 2.638251 -0.540481 O 5.717378 6.297863 0.980232 -0.468458 O 0.914697 10.118124 4.697979 -0.513091 O 3.032244 10.052811 5.251686 -0.503872 O 0.810012 5.597624 0.172161 -0.513013 O -0.631383 7.085899 0.980232 -0.574384 O 6.967792 8.461749 10.393251 -0.540479 O 7.548514 9.762651 8.735232 -0.468457 O 1.569195 5.942390 12.452979 -0.513085 O -0.548352 6.007703 13.006686 -0.503868 O 1.673880 10.462889 7.927161 -0.513018 O 3.115275 8.974615 8.735232 -0.574384 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 Yb 0.779847 4.267386 13.927980 1.332032 153.131016 0.37172264E+04 0.13512460E+06 20.728840 18.051035 0.247350 1.845429 0.999474 78.087824 200.901178 0.512595 0.328713 -1.248629 -0.022454 -0.060032 0.016177 0.066104 0.068331 0.111631 -0.038433 -0.284384 0.347601 -0.253082 0.097259 0.155823 23.613896 30.899222 -2.855613 -2.502443 20.148584 -0.576980 19.793883 0.008809 2 Yb 3.642117 1.086119 6.172980 1.332035 153.130661 0.37172150E+04 0.13512407E+06 20.728805 18.051003 0.247344 1.845428 0.999474 78.087747 200.900863 0.512595 0.328713 -1.248629 0.022453 0.060032 0.016180 0.066104 0.068332 -0.111632 0.038432 -0.284377 0.347602 -0.253080 0.097257 0.155823 23.613858 30.899160 -2.855607 2.502433 20.148556 0.576982 19.793858 0.008808 3 Yb 8.064081 6.439623 1.582020 1.332029 153.131568 0.37172422E+04 0.13512533E+06 20.728897 18.051079 0.247358 1.845431 0.999474 78.087911 200.901561 0.512594 0.328713 -1.248629 0.022455 0.060035 -0.016179 0.066107 0.068332 0.111633 -0.038433 -0.284384 0.347607 -0.253083 0.097258 0.155825 23.613970 30.899329 -2.855636 -2.502449 20.148645 -0.576990 19.793937 0.008810 4 Yb 5.201811 9.620890 9.337020 1.332031 153.131313 0.37172356E+04 0.13512502E+06 20.728869 18.051059 0.247355 1.845430 0.999474 78.087890 200.901430 0.512594 0.328713 -1.248629 -0.022455 -0.060035 -0.016178 0.066107 0.068332 -0.111633 0.038432 -0.284380 0.347610 -0.253082 0.097257 0.155825 23.613933 30.899255 -2.855629 2.502448 20.148627 0.577000 19.793916 0.008813 5 H 4.476856 1.964736 11.865150 0.130092 1.130584 0.83459097E+01 0.82285829E+02 1.748641 1.655735 -1.196338 2.324578 0.996257 3.419902 9.399430 0.504331 1.231797 -0.720246 -0.031049 -0.016574 -0.022806 0.041939 0.007180 0.008392 0.003032 0.004418 -0.003704 -0.008854 -0.004428 0.013282 1.783746 1.959440 0.191233 0.247348 1.653040 0.353377 1.738758 0.001279 6 H 8.395227 2.386592 12.618936 0.124532 1.154095 0.86222813E+01 0.85450307E+02 1.749479 1.665162 -1.197895 2.315533 0.996241 3.441877 9.392181 0.512499 1.205929 -0.726243 0.035857 -0.011124 -0.009647 0.038763 -0.004352 -0.007509 -0.000707 0.016564 -0.016495 -0.009770 -0.004888 0.014658 1.773436 2.219591 -0.111000 -0.107997 1.544897 0.187560 1.555822 0.000677 7 H 5.685422 4.413429 14.799642 0.134686 1.063797 0.75345182E+01 0.73388312E+02 1.756738 1.629647 -1.368953 2.245859 0.993749 3.610881 10.305923 0.475742 1.321791 -0.698232 -0.008988 0.025648 0.029103 0.039819 -0.002480 -0.001480 0.002903 -0.005188 0.017647 -0.006538 -0.000902 0.007439 1.824802 1.655656 -0.122079 -0.109297 1.811875 0.560113 2.006875 0.001185 8 H -0.054892 3.388768 4.110150 0.130090 1.130572 0.83457961E+01 0.82284417E+02 1.748629 1.655724 -1.196309 2.324592 0.996258 3.419881 9.399351 0.504333 1.231797 -0.720246 0.031050 0.016574 -0.022806 0.041939 0.007180 -0.008392 -0.003032 0.004419 -0.003705 -0.008853 -0.004429 0.013282 1.783733 1.959426 0.191231 -0.247346 1.653028 -0.353373 1.738746 0.001278 9 H 6.808737 2.966912 4.863936 0.124532 1.154091 0.86222352E+01 0.85449683E+02 1.749470 1.665153 -1.197887 2.315537 0.996242 3.441868 9.392128 0.512502 1.205924 -0.726244 -0.035857 0.011124 -0.009647 0.038763 -0.004352 0.007509 0.000707 0.016564 -0.016495 -0.009770 -0.004888 0.014658 1.773427 2.219577 -0.110998 0.107996 1.544889 -0.187558 1.555814 0.000677 10 H 9.518542 0.940075 7.044642 0.134685 1.063788 0.75344379E+01 0.73387326E+02 1.756728 1.629639 -1.368933 2.245870 0.993750 3.610861 10.305848 0.475743 1.321792 -0.698232 0.008989 -0.025648 0.029103 0.039820 -0.002480 0.001481 -0.002903 -0.005187 0.017646 -0.006537 -0.000902 0.007440 1.824792 1.655647 -0.122078 0.109295 1.811865 -0.560108 2.006863 0.001186 11 H 4.367072 8.742273 3.644850 0.130090 1.130586 0.83459217E+01 0.82285966E+02 1.748642 1.655735 -1.196330 2.324581 0.996257 3.419905 9.399435 0.504331 1.231796 -0.720246 0.031049 0.016575 0.022806 0.041939 0.007180 0.008392 0.003032 0.004418 -0.003704 -0.008854 -0.004429 0.013282 1.783747 1.959441 0.191233 0.247349 1.653041 0.353378 1.738759 0.001279 12 H 0.448701 8.320417 2.891064 0.124532 1.154092 0.86222495E+01 0.85449871E+02 1.749473 1.665156 -1.197888 2.315536 0.996242 3.441870 9.392140 0.512501 1.205925 -0.726244 -0.035857 0.011124 0.009647 0.038763 -0.004352 -0.007509 -0.000707 0.016564 -0.016495 -0.009770 -0.004888 0.014658 1.773430 2.219582 -0.110999 -0.107997 1.544891 0.187558 1.555816 0.000677 13 H 3.158506 6.293580 0.710358 0.134685 1.063802 0.75345620E+01 0.73388855E+02 1.756744 1.629652 -1.368953 2.245858 0.993749 3.610893 10.305970 0.475741 1.321792 -0.698232 0.008988 -0.025648 -0.029103 0.039819 -0.002480 -0.001481 0.002903 -0.005188 0.017648 -0.006538 -0.000902 0.007440 1.824809 1.655662 -0.122079 -0.109297 1.811881 0.560116 2.006882 0.001186 14 H 8.898820 7.318241 11.399850 0.130091 1.130563 0.83457124E+01 0.82283435E+02 1.748624 1.655720 -1.196297 2.324599 0.996258 3.419867 9.399322 0.504331 1.231804 -0.720244 -0.031049 -0.016575 0.022806 0.041940 0.007180 -0.008392 -0.003033 0.004418 -0.003704 -0.008853 -0.004429 0.013282 1.783729 1.959421 0.191230 -0.247345 1.653024 -0.353372 1.738741 0.001279 15 H 2.035191 7.740097 10.646064 0.124532 1.154079 0.86221213E+01 0.85448293E+02 1.749461 1.665145 -1.197869 2.315547 0.996242 3.441846 9.392061 0.512502 1.205928 -0.726243 0.035857 -0.011124 0.009648 0.038763 -0.004352 0.007510 0.000706 0.016563 -0.016496 -0.009769 -0.004889 0.014658 1.773417 2.219565 -0.110998 0.107996 1.544881 -0.187556 1.555806 0.000676 16 H -0.674614 9.766934 8.465358 0.134686 1.063786 0.75344222E+01 0.73387128E+02 1.756725 1.629636 -1.368937 2.245868 0.993750 3.610856 10.305827 0.475744 1.321791 -0.698233 -0.008988 0.025648 -0.029103 0.039820 -0.002480 0.001481 -0.002903 -0.005187 0.017646 -0.006538 -0.000902 0.007440 1.824789 1.655645 -0.122077 0.109295 1.811862 -0.560106 2.006859 0.001186 17 C 3.430485 3.599696 13.611576 0.561172 25.673729 0.26410863E+03 0.55096223E+04 7.955093 5.707814 -0.032030 2.040365 0.999542 22.347094 61.527696 0.634715 0.462582 -1.031354 -0.042119 0.018589 -0.011018 0.047339 0.021921 0.002226 -0.065428 -0.131906 0.080544 -0.084865 -0.022798 0.107664 9.744889 14.833939 -2.867531 -1.240168 7.095897 2.722445 7.304830 -0.004230 18 C 4.860024 3.243153 13.372722 -0.012575 38.233015 0.40910564E+03 0.93789292E+04 9.720763 6.649827 0.114941 2.050667 0.999315 26.416709 72.589249 0.659131 0.405337 -1.082144 0.038456 -0.002239 -0.009678 0.039719 0.004661 0.008352 0.004975 -0.015270 0.022294 -0.014915 0.000450 0.014465 12.294410 18.218068 -2.410027 -1.052256 8.970211 4.366795 9.694951 0.011082 19 C 5.162322 2.353401 12.358368 -0.100673 34.719507 0.42960885E+03 0.10107830E+05 9.399790 7.035007 -0.113372 1.939139 0.999471 29.394625 85.576580 0.602607 0.432003 -1.050534 0.011410 0.012037 0.004421 0.017164 0.017603 0.022245 -0.044164 -0.040328 0.014426 -0.056815 0.000873 0.055942 11.097205 12.865517 -2.625100 -2.447596 9.793787 5.409732 10.632312 0.015745 20 C 6.489700 2.031120 12.068331 -0.010944 38.727182 0.41439921E+03 0.95259580E+04 9.810484 6.686022 0.073564 2.034962 0.999295 26.520213 72.849267 0.658671 0.404527 -1.083244 -0.006576 0.028569 0.026613 0.039594 -0.004041 0.006412 -0.007795 0.019164 -0.005930 -0.013754 -0.001552 0.015307 12.644437 11.772444 -0.689816 -0.443327 12.126444 8.121622 14.034423 0.015601 21 C 7.510769 2.602874 12.806607 -0.109685 35.484774 0.43615003E+03 0.10303427E+05 9.523354 7.086282 -0.138566 1.925800 0.999441 29.749546 86.864286 0.600521 0.431750 -1.050397 -0.018491 0.000828 0.004916 0.019151 -0.014095 -0.018203 -0.049481 -0.023001 -0.014543 -0.056898 0.001986 0.054912 11.291656 11.059453 1.613106 1.938182 10.533711 6.433408 12.281806 0.007124 22 C 7.216818 3.500121 13.830267 -0.030667 38.936724 0.43003966E+03 0.99786851E+04 9.837155 6.808407 0.125480 2.047381 0.999312 26.880912 74.216724 0.653022 0.404216 -1.083321 -0.039087 -0.018730 -0.029355 0.052348 -0.014707 -0.007187 -0.007735 -0.026100 -0.014006 -0.022690 0.000018 0.022672 12.421796 15.692923 2.280146 2.936045 9.775607 5.701904 11.796858 0.023662 23 C 5.885019 3.817049 14.114100 -0.093244 35.213197 0.43690062E+03 0.10331443E+05 9.520847 7.128614 -0.141205 1.935708 0.999290 29.333743 85.851463 0.593839 0.436173 -1.047131 0.006479 -0.007350 -0.018684 0.021097 -0.007486 -0.011633 -0.038222 -0.087871 0.063317 -0.058511 -0.007474 0.065985 11.090182 16.290080 0.460236 1.409815 7.704564 3.506929 9.275901 0.011762 24 C 6.759456 1.047145 10.974876 0.550044 24.960877 0.25911550E+03 0.53756272E+04 7.751234 5.607288 0.120180 2.089317 0.999705 22.308806 61.100170 0.648824 0.455034 -1.036394 0.011472 -0.017077 -0.045174 0.049638 0.027553 -0.013142 -0.093233 -0.035011 0.014345 -0.084885 -0.024965 0.109850 9.580248 8.379759 -1.258719 -0.391028 9.375434 5.845951 10.985550 -0.004920 25 C 8.331317 4.127552 14.625930 0.638536 23.971107 0.24581126E+03 0.50694150E+04 7.744672 5.626584 -0.214313 2.000236 0.998819 21.786403 60.915665 0.614937 0.482969 -1.013708 0.054342 0.029313 0.040495 0.073839 0.010258 -0.029909 -0.076138 -0.056982 0.121269 -0.064601 -0.043224 0.107825 9.275473 11.635548 1.100450 1.868635 7.781888 3.558403 8.408983 -0.002360 26 C 0.991479 1.753808 5.856576 0.561163 25.673586 0.26410701E+03 0.55095801E+04 7.955069 5.707800 -0.032041 2.040365 0.999542 22.347003 61.527410 0.634715 0.462582 -1.031353 0.042118 -0.018587 -0.011019 0.047337 0.021920 -0.002228 0.065422 -0.131899 0.080541 -0.084862 -0.022794 0.107656 9.744859 14.833888 -2.867516 1.240161 7.095878 -2.722436 7.304810 -0.004232 27 C 10.343940 2.110351 5.617722 -0.012575 38.232997 0.40910551E+03 0.93789266E+04 9.720768 6.649832 0.114945 2.050668 0.999315 26.416693 72.589236 0.659130 0.405338 -1.082144 -0.038456 0.002239 -0.009677 0.039718 0.004662 -0.008351 -0.004977 -0.015266 0.022295 -0.014913 0.000447 0.014466 12.294417 18.218093 -2.410029 1.052254 8.970211 -4.366789 9.694947 0.011081 28 C 10.041642 3.000104 4.603368 -0.100673 34.719417 0.42960797E+03 0.10107803E+05 9.399773 7.034999 -0.113360 1.939143 0.999472 29.394573 85.576359 0.602608 0.432003 -1.050534 -0.011410 -0.012037 0.004421 0.017164 0.017603 -0.022245 0.044162 -0.040324 0.014423 -0.056813 0.000875 0.055938 11.097181 12.865489 -2.625095 2.447590 9.793766 -5.409716 10.632288 0.015744 29 C 8.714264 3.322385 4.313331 -0.010943 38.727141 0.41439881E+03 0.95259466E+04 9.810480 6.686020 0.073565 2.034962 0.999295 26.520199 72.849224 0.658671 0.404528 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0.10331439E+05 9.520849 7.128616 -0.141195 1.935712 0.999290 29.333719 85.851393 0.593839 0.436173 -1.047131 -0.006478 0.007350 -0.018684 0.021097 -0.007488 0.011635 0.038221 -0.087868 0.063315 -0.058511 -0.007472 0.065983 11.090184 16.290105 0.460240 -1.409821 7.704557 -3.506919 9.275892 0.011761 33 C 8.444508 4.306359 3.219876 0.550040 24.960768 0.25911422E+03 0.53755933E+04 7.751209 5.607272 0.120176 2.089318 0.999705 22.308734 61.099896 0.648825 0.455033 -1.036395 -0.011471 0.017077 -0.045174 0.049637 0.027553 0.013142 0.093231 -0.035007 0.014345 -0.084883 -0.024963 0.109847 9.580216 8.379735 -1.258712 0.391025 9.375400 -5.845927 10.985512 -0.004922 34 C 6.872647 1.225953 6.870930 0.638537 23.971180 0.24581201E+03 0.50694347E+04 7.744689 5.626594 -0.214314 2.000234 0.998819 21.786446 60.915829 0.614937 0.482969 -1.013708 -0.054343 -0.029313 0.040496 0.073840 0.010258 0.029910 0.076139 -0.056983 0.121271 -0.064602 -0.043225 0.107827 9.275496 11.635585 1.100458 -1.868645 7.781901 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0.057307 -0.005619 -0.031659 0.065711 -0.033639 -0.021349 -0.030450 0.024705 -0.035003 -0.059136 0.017466 0.041670 8.628362 14.158395 -0.151772 -0.330059 5.962951 0.226326 5.763739 0.100481 71 O 6.967792 8.461749 10.393251 -0.540479 25.548159 0.37806709E+03 0.82870197E+04 6.648742 5.816840 0.867561 2.335039 0.999515 26.158094 64.741143 0.832607 0.335611 -1.163327 0.059182 0.000646 0.027768 0.065375 0.023936 -0.033277 0.001380 0.004513 0.014532 -0.041229 -0.000124 0.041353 7.151680 9.731601 0.150175 -1.537087 5.757710 -1.329446 5.965731 0.124253 72 O 7.548514 9.762651 8.735232 -0.468457 30.672960 0.42414850E+03 0.95797594E+04 7.733614 6.303728 0.692363 2.295839 0.998239 25.830409 65.148945 0.771900 0.351324 -1.148720 0.049874 0.009614 0.018252 0.053972 -0.002068 0.003006 -0.025084 -0.033799 0.052878 -0.025926 -0.012669 0.038595 8.892767 9.049516 -2.866323 2.156913 8.420506 -3.816246 9.208279 0.210440 73 O 1.569195 5.942390 12.452979 -0.513085 28.185237 0.42524826E+03 0.96122464E+04 7.225723 6.275462 0.579156 2.244324 0.998597 26.385734 66.608383 0.780268 0.347280 -1.151878 0.005798 0.040088 -0.022764 0.046464 -0.035962 0.009336 0.021237 0.045025 -0.044456 -0.050144 0.000231 0.049914 7.932441 9.755887 -2.880338 1.628832 7.381074 -2.311037 6.660360 0.153135 74 O -0.548352 6.007703 13.006686 -0.503868 31.254347 0.46580621E+03 0.10771338E+05 7.822235 6.631277 0.571830 2.248785 0.998044 26.369843 67.325568 0.748206 0.354014 -1.146384 -0.012098 0.048921 -0.014659 0.052483 0.029461 -0.020776 0.010589 0.028780 0.009162 -0.043306 0.006847 0.036459 8.859519 8.546919 1.887325 -2.698257 7.760409 -3.887460 10.271227 0.149984 75 O 1.673880 10.462889 7.927161 -0.513018 36.947184 0.51831017E+03 0.12355114E+05 8.868134 7.100173 0.151752 2.115302 0.995575 26.899219 70.570559 0.704482 0.364737 -1.133689 0.005086 -0.042587 0.047853 0.064261 -0.014331 0.016222 0.013634 -0.028485 -0.015752 -0.032808 0.007999 0.024809 10.132431 7.215804 -0.208981 0.441658 10.394015 -5.598531 12.787473 0.170761 76 O 3.115275 8.974615 8.735232 -0.574384 30.869661 0.44253191E+03 0.10108860E+05 7.681641 6.381067 0.639023 2.256981 0.998688 26.923214 68.452611 0.777097 0.345043 -1.153077 -0.057307 0.005618 -0.031658 0.065711 -0.033639 0.021348 0.030446 0.024700 -0.035005 -0.059132 0.017463 0.041668 8.628354 14.158383 -0.151774 0.330065 5.962946 -0.226326 5.763735 0.100486 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.977949 The total net atomic charge of the unit cell is 0.000002 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= 135368 The rms potential error without charges in kcal/mol is= 3.67807 The rms potential error with partial charges in kcal/mol is= 0.56444 The RRMSE value at monopole order= 0.15346 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.55266 The RRMSE value at monopole order with cloud penetration is= 0.15026 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34468 The RRMSE value at dipole order= 0.09371 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32630 The RRMSE value at dipole order with cloud penetration= 0.08871 ****************************************************** 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.