142 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.896200 0.000000 0.000000 }, { 4.448117 15.970315 0.000000 }, { 4.448089 -0.000006 15.970323 }] Cd 2.902470 1.564289 8.559295 0.982782 Cd 11.798684 14.406020 7.411028 0.982519 Cd 10.441825 8.559285 14.406030 0.982626 Cd 10.441833 7.411024 1.564293 0.982536 H 10.832014 5.945745 7.903713 0.095881 H 9.781374 6.736276 7.039718 0.097737 H 9.204008 4.438148 7.654576 0.126416 H 7.447007 2.935341 7.688113 0.118072 H 5.497850 5.300544 10.321620 0.111073 H 7.250403 6.763425 10.299261 0.124301 H 5.769177 1.397397 15.208539 0.101252 H 4.749672 0.883153 14.125751 0.100576 H 6.238898 1.620982 12.729944 0.133675 H 7.849112 2.056972 11.089792 0.119227 H 14.520385 14.929046 12.434493 0.120399 H 12.871028 14.464309 14.007570 0.128408 H 10.832018 10.024564 8.066610 0.095326 H 9.781376 9.234033 8.930605 0.098260 H 9.204015 11.532161 8.315747 0.127093 H 7.447017 13.034968 8.282210 0.117800 H 5.497859 10.669765 5.648703 0.111303 H 7.250409 9.206884 5.671062 0.124330 H 5.769201 14.572912 0.761784 0.100932 H 4.749696 15.087156 1.844572 0.100718 H 6.238918 14.349327 3.240379 0.133297 H 7.849129 13.913337 4.880531 0.118710 H 5.624176 1.041263 3.535830 0.118484 H 3.974822 1.506000 1.962753 0.128617 H 11.408488 7.903705 10.024572 0.096521 H 12.459129 7.039711 9.234041 0.098242 H 13.036492 7.654568 11.532170 0.126482 H 5.897290 7.688105 13.034978 0.117890 H 7.846452 10.321611 10.669773 0.112387 H 6.093902 10.299253 9.206891 0.123281 H 16.471320 15.208525 14.572920 0.100383 H 8.594623 14.125738 15.087164 0.099332 H 16.001599 12.729933 14.349335 0.133779 H 14.391385 11.089782 13.913345 0.118697 H 7.720135 12.434487 1.041265 0.119706 H 9.369492 14.007563 1.506001 0.127588 H 11.408491 8.066604 5.945751 0.096646 H 12.459133 8.930598 6.736282 0.099349 H 4.140297 8.315741 4.438153 0.127001 H 5.897298 8.282204 2.935345 0.118603 H 7.846451 5.648698 5.300550 0.112424 H 6.093898 5.671056 6.763432 0.123899 H 7.575114 0.761784 1.397403 0.101397 H 8.594620 1.844571 0.883159 0.100753 H 7.105397 3.240376 1.620988 0.132235 H 5.495187 4.880527 2.056978 0.118689 H 7.720116 3.535822 14.929058 0.118313 H 9.369470 1.962746 14.464322 0.128101 C 10.268885 6.734679 7.878160 -0.076065 C 8.374883 5.770071 8.951366 0.285528 C 8.454058 4.605836 8.176805 -0.237542 C 7.401637 3.708304 8.202358 -0.061637 C 6.263812 3.947858 8.991292 -0.065032 C 6.236235 5.126467 9.783420 -0.082555 C 7.276202 6.004835 9.764255 -0.215334 C 5.072610 3.064700 8.929008 0.586362 C 5.306574 0.613255 14.871565 -0.075712 C 7.168549 -0.022364 13.501311 0.279285 C 6.990626 1.077992 12.650093 -0.241096 C 7.967430 1.346293 11.679097 -0.085474 C 9.093688 0.573330 11.592857 -0.046515 C 13.749085 15.446484 12.482404 -0.096817 C 12.759827 15.178182 13.421459 -0.216198 C 10.119421 0.868781 10.540413 0.571757 C 10.268888 9.235630 8.092163 -0.076524 C 8.374889 10.200238 7.018957 0.286130 C 8.454066 11.364473 7.793518 -0.237749 C 7.401646 12.262005 7.767965 -0.062175 C 6.263822 12.022451 6.979031 -0.063152 C 6.236243 10.843842 6.186903 -0.082653 C 7.276208 9.965474 6.206068 -0.215716 C 13.968822 12.905609 7.041315 0.584433 C 5.306599 15.357054 1.098758 -0.075717 C 2.720456 0.022358 2.469012 0.279180 C 6.990648 14.892317 3.320230 -0.240830 C 7.967449 14.624016 4.291226 -0.084984 C 9.093709 15.396979 4.377466 -0.046304 C 4.852875 0.523825 3.487919 -0.094743 C 3.863619 0.792127 2.548864 -0.215962 C 10.119440 15.101528 5.429910 0.571382 C 11.971618 7.878153 9.235638 -0.076530 C 13.865620 8.951358 10.200245 0.286625 C 13.786442 8.176797 11.364482 -0.239068 C 5.942662 8.202349 12.262014 -0.061183 C 7.080487 8.991283 12.022459 -0.062236 C 7.108067 9.783411 10.843849 -0.085562 C 6.068102 9.764247 9.965482 -0.213556 C 8.271687 8.928998 12.905618 0.584466 C 16.933922 14.871552 15.357063 -0.071826 C 10.623856 13.501304 0.022358 0.278782 C 15.249869 12.650081 14.892326 -0.241282 C 14.273066 11.679086 14.624025 -0.084912 C 13.146806 11.592846 15.396988 -0.045988 C 8.491436 12.482398 0.523827 -0.095780 C 9.480694 13.421452 0.792128 -0.215277 C 12.121073 10.540402 15.101537 0.571910 C 11.971620 8.092156 6.734685 -0.079249 C 4.969421 7.018951 5.770078 0.287126 C 4.890246 7.793512 4.605841 -0.238828 C 5.942667 7.767960 3.708309 -0.063222 C 7.080490 6.979026 3.947864 -0.061896 C 7.108067 6.186898 5.126474 -0.086249 C 6.068100 6.206062 6.004841 -0.213731 C 8.271692 7.041311 3.064705 0.586175 C 8.037717 1.098757 0.613260 -0.076317 C 6.175745 2.469011 -0.022358 0.277598 C 6.353669 3.320228 1.077997 -0.238361 C 5.376867 4.291223 1.346298 -0.085751 C 4.250609 4.377463 0.573335 -0.046930 C 8.491416 3.487911 15.446496 -0.093719 C 9.480673 2.548857 15.178195 -0.215581 C 3.224878 5.429907 0.868786 0.570557 C 11.120253 7.985155 7.985162 0.090745 C 0.000000 0.000000 0.000000 0.086081 O 9.355245 6.718069 8.973086 -0.193156 O 5.211390 1.902061 8.427539 -0.576610 O 3.982826 3.460764 9.325072 -0.548699 O 10.706583 15.591015 14.445956 -0.198152 O 9.724431 1.448504 9.478387 -0.552083 O 11.322187 0.562151 10.728863 -0.558301 O 9.355249 9.252240 6.997237 -0.193681 O 14.107604 14.068248 7.542784 -0.576513 O 12.879037 12.509545 6.645251 -0.547909 O 1.810376 0.379294 1.524367 -0.198682 O 9.724447 14.521805 6.491936 -0.552254 O 11.322207 15.408158 5.241460 -0.557729 O 12.885259 8.973078 9.252247 -0.194157 O 8.132905 8.427530 14.068258 -0.577036 O 9.361473 9.325062 12.509554 -0.547898 O 11.533938 14.445948 0.379295 -0.199249 O 12.516064 9.478376 14.521815 -0.551715 O 10.918307 10.728852 15.408168 -0.558707 O 3.989059 6.997231 6.718076 -0.193739 O 8.132913 7.542779 1.902065 -0.577356 O 9.361476 6.645247 3.460769 -0.548425 O 11.533914 1.524361 15.591028 -0.197596 O 3.619870 6.491933 1.448508 -0.551297 O 2.022111 5.241457 0.562155 -0.557713 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 Cd 2.902470 1.564289 8.559295 0.982782 130.692870 0.33155447E+04 0.11818412E+06 19.783136 17.913164 0.864599 1.999850 0.999447 75.192762 197.276234 0.473457 0.362928 -1.207195 -0.004601 -0.022701 -0.032523 0.039928 -0.052011 0.065464 0.045501 -0.127173 0.248365 -0.149308 0.035603 0.113705 21.897963 28.063611 8.632657 -5.865291 19.466788 -1.491664 18.163488 0.000002 2 Cd 11.798684 14.406020 7.411028 0.982519 130.580150 0.33117474E+04 0.11801108E+06 19.768135 17.899447 0.866745 2.000451 0.999473 75.182700 197.197237 0.473791 0.362788 -1.207351 -0.004637 0.023485 0.032875 0.040667 0.052476 -0.065053 0.044993 -0.126423 0.250049 -0.149207 0.035630 0.113578 21.881775 28.044528 -8.625403 5.860390 19.452290 -1.489277 18.148508 0.000002 3 Cd 10.441825 8.559285 14.406030 0.982626 130.694480 0.33153822E+04 0.11817592E+06 19.782545 17.911926 0.865813 2.000094 0.999451 75.195677 197.276654 0.473509 0.362896 -1.207232 0.003717 -0.032679 0.023009 0.040139 -0.066155 -0.051818 -0.045194 -0.188610 0.065479 -0.149675 0.035434 0.114242 21.898213 28.067419 5.865309 8.632925 18.161637 1.491342 19.465584 0.000002 4 Cd 10.441833 7.411024 1.564293 0.982536 130.706974 0.33158127E+04 0.11819539E+06 19.784084 17.913317 0.865320 1.999990 0.999451 75.198662 197.289448 0.473481 0.362905 -1.207221 0.004637 0.032751 -0.023554 0.040608 0.065241 0.052636 -0.044767 -0.187521 0.064231 -0.149080 0.035846 0.113234 21.900054 28.068440 -5.866227 -8.633273 18.164005 1.491324 19.467718 0.000002 5 H 10.832014 5.945745 7.903713 0.095881 1.189038 0.94652538E+01 0.96960463E+02 1.862556 1.802505 -1.087904 2.352576 0.995081 3.731794 10.688958 0.464507 1.287217 -0.707548 0.021603 -0.028660 0.004104 0.036124 -0.005316 -0.000627 -0.003915 -0.012432 0.014436 -0.010838 0.001972 0.008867 1.896734 2.129243 -0.265024 0.005550 2.088721 -0.071974 1.472240 -0.000001 6 H 9.781374 6.736276 7.039718 0.097737 1.126120 0.90115813E+01 0.91875323E+02 1.840315 1.791304 -1.212904 2.291275 0.993786 3.889251 11.390089 0.449924 1.335269 -0.695839 -0.016580 0.002367 -0.032520 0.036579 0.000705 -0.000958 0.003004 0.020739 0.027876 -0.015413 0.005572 0.009841 1.872956 1.969864 0.104439 0.388047 1.601881 -0.069988 2.047124 0.000000 7 H 9.204008 4.438148 7.654576 0.126416 1.066305 0.78182140E+01 0.75694496E+02 1.677479 1.600419 -0.867701 2.469027 0.999416 3.291086 8.909565 0.514942 1.228544 -0.722056 0.025770 -0.012410 -0.021020 0.035496 0.002347 -0.011330 0.013218 0.000669 -0.004654 -0.018982 0.003146 0.015836 1.704189 2.015061 0.026843 -0.322763 1.559339 0.023453 1.538168 -0.000000 8 H 7.447007 2.935341 7.688113 0.118072 1.127255 0.82417307E+01 0.81171044E+02 1.771025 1.666741 -0.891185 2.463406 0.998884 3.375340 9.334586 0.492010 1.264006 -0.714139 0.005337 -0.034288 -0.021862 0.041014 -0.000537 -0.008851 0.011609 0.000416 -0.003072 -0.014661 0.000049 0.014612 1.816623 1.516088 0.041459 0.003150 2.250233 0.389276 1.683546 0.000000 9 H 5.497850 5.300544 10.321620 0.111073 1.163224 0.87567537E+01 0.87218796E+02 1.766682 1.685040 -1.115407 2.348711 0.996296 3.493301 9.592077 0.505744 1.215930 -0.723919 -0.030091 0.006159 0.024324 0.039179 0.002007 -0.011508 0.004795 0.007610 0.007840 -0.012254 -0.002024 0.014278 1.787926 2.041975 -0.101632 -0.380177 1.622923 0.113010 1.698880 0.000000 10 H 7.250403 6.763425 10.299261 0.124301 1.053959 0.76367998E+01 0.74947703E+02 1.765387 1.654134 -1.517627 2.160188 0.992088 3.819898 11.093806 0.464513 1.343573 -0.692491 -0.000736 0.023920 0.017482 0.029637 0.005090 -0.001828 0.003785 -0.000469 -0.010087 -0.007402 0.000381 0.007021 1.809857 1.511398 -0.046967 -0.101621 2.162829 0.535747 1.755345 0.000000 11 H 5.769177 1.397397 15.208539 0.101252 1.137084 0.91167335E+01 0.92792905E+02 1.824803 1.781172 -1.148985 2.325341 0.994921 3.765319 10.854950 0.461134 1.304979 -0.703043 0.015759 0.029843 0.014431 0.036704 -0.000232 -0.001772 0.007583 -0.002953 -0.039683 -0.015775 0.005155 0.010620 1.845645 1.901412 0.370077 0.058616 1.921291 0.204407 1.714231 0.000000 12 H 4.749672 0.883153 14.125751 0.100576 1.176060 0.93288384E+01 0.94699310E+02 1.815393 1.763934 -0.977160 2.409122 0.996796 3.583582 10.037643 0.482412 1.250744 -0.716545 -0.022228 0.008022 -0.029426 0.037741 -0.003699 0.006547 0.001959 -0.009031 0.020069 -0.011714 0.002477 0.009237 1.837663 2.017848 -0.071826 0.200568 1.486411 -0.178513 2.008730 -0.000000 13 H 6.238898 1.620982 12.729944 0.133675 0.994208 0.71810838E+01 0.67925526E+02 1.587851 1.523650 -0.862638 2.477282 0.999478 3.173674 8.435951 0.534136 1.212304 -0.725939 -0.027512 0.024828 -0.002607 0.037150 -0.012019 -0.005218 -0.009844 -0.001638 -0.018666 -0.018372 0.002467 0.015905 1.601739 1.847646 -0.272153 -0.160962 1.486114 -0.059080 1.471456 -0.000000 14 H 7.849112 2.056972 11.089792 0.119227 1.061966 0.75274353E+01 0.73139723E+02 1.749271 1.625388 -1.071731 2.376823 0.996892 3.539554 10.017147 0.478962 1.316129 -0.700534 -0.004709 0.030059 -0.024824 0.039268 -0.004049 -0.006110 -0.007961 0.000110 -0.014815 -0.013404 0.005890 0.007514 1.818545 1.470769 -0.128972 0.034615 1.996486 -0.620650 1.988381 0.000000 15 H 14.520385 14.929046 12.434493 0.120399 1.139542 0.84913205E+01 0.84322271E+02 1.780307 1.689715 -1.065926 2.380591 0.996940 3.464435 9.645606 0.489166 1.260907 -0.714010 0.033397 -0.022594 -0.002534 0.040401 -0.011713 -0.005997 -0.003574 0.002630 -0.014472 -0.014191 -0.000258 0.014449 1.804301 2.076440 -0.423097 -0.067607 1.769001 -0.031937 1.567463 0.000001 16 H 12.871028 14.464309 14.007570 0.128408 1.034835 0.75345666E+01 0.73803337E+02 1.761068 1.657249 -1.395639 2.225900 0.992162 3.751242 10.936050 0.457446 1.366937 -0.688506 0.003968 -0.025344 0.020223 0.032665 -0.002460 -0.005091 -0.007094 -0.000527 -0.006886 -0.010485 0.003278 0.007207 1.798399 1.530672 -0.180608 0.061982 2.053459 -0.519275 1.811067 0.000001 17 H 10.832018 10.024564 8.066610 0.095326 1.191551 0.94890606E+01 0.97251701E+02 1.863855 1.803680 -1.094084 2.349707 0.995121 3.735742 10.697950 0.464841 1.285663 -0.707861 0.021545 0.028567 -0.004398 0.036049 0.005378 0.000390 -0.003838 -0.012480 0.014192 -0.010798 0.001925 0.008873 1.898087 2.130800 0.265278 -0.005406 2.090430 -0.071949 1.473029 -0.000001 18 H 9.781376 9.234033 8.930605 0.098260 1.125010 0.89974331E+01 0.91670268E+02 1.836941 1.788152 -1.199795 2.296544 0.993913 3.883755 11.360187 0.451102 1.332666 -0.696366 -0.016516 -0.002051 0.032430 0.036451 -0.000536 0.000859 0.002885 0.020570 0.028040 -0.015315 0.005482 0.009833 1.869433 1.965967 -0.104002 -0.387079 1.599129 -0.069861 2.043202 0.000000 19 H 9.204015 11.532161 8.315747 0.127093 1.067667 0.78323787E+01 0.75883979E+02 1.680700 1.603279 -0.877955 2.465127 0.999329 3.292867 8.924383 0.513682 1.230710 -0.721566 0.025466 0.012584 0.020993 0.035321 -0.002591 0.011171 0.013196 0.000876 -0.004694 -0.018996 0.003410 0.015585 1.707531 2.019481 -0.026893 0.323881 1.562139 0.023559 1.540974 -0.000000 20 H 7.447017 13.034968 8.282210 0.117800 1.126374 0.82316375E+01 0.81014495E+02 1.766674 1.663014 -0.875081 2.469408 0.999046 3.374317 9.316325 0.493961 1.259903 -0.715005 0.004701 0.034706 0.021846 0.041278 0.000861 0.009038 0.011780 0.000718 -0.003111 -0.014792 -0.000222 0.015014 1.811994 1.512821 -0.041327 -0.003153 2.243677 0.387507 1.679484 0.000000 21 H 5.497859 10.669765 5.648703 0.111303 1.162223 0.87481017E+01 0.87124019E+02 1.767060 1.685287 -1.122303 2.346232 0.996355 3.491515 9.591348 0.505146 1.217490 -0.723580 -0.029980 -0.006139 -0.024181 0.039003 -0.002067 0.011661 0.005058 0.007688 0.008053 -0.012574 -0.001926 0.014499 1.788355 2.042558 0.101791 0.380508 1.623188 0.113128 1.699320 0.000000 22 H 7.250409 9.206884 5.671062 0.124330 1.052868 0.76214112E+01 0.74686139E+02 1.756755 1.646766 -1.500025 2.166397 0.992213 3.807343 11.014047 0.468427 1.334319 -0.694365 -0.000645 -0.024002 -0.017546 0.029739 -0.005107 0.002012 0.003732 -0.000952 -0.010049 -0.007471 0.000445 0.007026 1.800687 1.504858 0.046519 0.100785 2.150648 0.531162 1.746554 0.000000 23 H 5.769201 14.572912 0.761784 0.100932 1.137686 0.91188912E+01 0.92784301E+02 1.822321 1.778830 -1.133671 2.331148 0.995061 3.763392 10.833850 0.462611 1.301242 -0.703820 0.015836 -0.030008 -0.014669 0.036966 0.000330 0.001756 0.007718 -0.002853 -0.040388 -0.016051 0.005286 0.010765 1.843092 1.898668 -0.369325 -0.058614 1.918617 0.204076 1.711991 0.000000 24 H 4.749696 15.087156 1.844572 0.100718 1.176702 0.93363636E+01 0.94806954E+02 1.817074 1.765470 -0.974505 2.410328 0.996905 3.584983 10.047427 0.481803 1.251914 -0.716286 -0.021993 -0.008238 0.029236 0.037501 0.003702 -0.006617 0.001950 -0.008595 0.020486 -0.011651 0.002232 0.009419 1.839413 2.019915 0.072074 -0.200739 1.487661 -0.178873 2.010663 -0.000000 25 H 6.238918 14.349327 3.240379 0.133297 0.995595 0.71943648E+01 0.68090378E+02 1.590264 1.525815 -0.869689 2.474299 0.999433 3.175804 8.447200 0.533299 1.213507 -0.725676 -0.027629 -0.024723 0.002479 0.037158 0.011912 0.004913 -0.009979 -0.001613 -0.018247 -0.018193 0.002331 0.015862 1.604213 1.850795 0.272932 0.161367 1.488333 -0.059212 1.473510 -0.000000 26 H 7.849129 13.913337 4.880531 0.118710 1.062060 0.75271349E+01 0.73121408E+02 1.747909 1.624242 -1.069392 2.377832 0.997004 3.538377 10.006204 0.479721 1.314325 -0.700915 -0.004727 -0.030193 0.025206 0.039615 0.004098 0.006312 -0.007860 0.000192 -0.014461 -0.013437 0.006058 0.007379 1.817056 1.469734 0.128764 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7.733875 0.013467 -1.371424 6.474224 -2.708031 13.297186 0.000001 139 O 9.361476 6.645247 3.460769 -0.548425 27.955182 0.42641985E+03 0.96624917E+04 7.144521 6.269642 0.811595 2.308279 0.999568 26.840841 68.235100 0.781943 0.345684 -1.151161 -0.031499 -0.019356 -0.007027 0.037633 -0.009434 0.013080 0.025567 0.024047 -0.139835 -0.058867 0.020006 0.038860 7.622401 11.242655 -1.445064 -0.165999 4.962404 -0.217924 6.662144 -0.000002 140 O 11.533914 1.524361 15.591028 -0.197596 28.955051 0.33833778E+03 0.72326686E+04 7.629208 5.663186 0.397239 2.259830 0.999015 22.406109 55.249972 0.806038 0.355470 -1.143634 0.027021 0.045380 0.168983 0.177044 -0.123659 0.073085 -0.026595 0.093554 -0.127310 -0.118053 -0.061085 0.179138 9.518721 13.184263 -6.810083 0.683549 10.047098 -0.044311 5.324802 0.000000 141 O 3.619870 6.491933 1.448508 -0.551297 34.138760 0.53827662E+03 0.12912074E+05 8.268190 7.117041 0.689027 2.259683 0.998841 27.750635 72.284777 0.723587 0.352878 -1.146708 0.009207 -0.049815 -0.000022 0.050658 0.004766 0.006400 0.019590 -0.073336 -0.008315 -0.036513 -0.009989 0.046502 9.014190 7.685944 -0.108565 0.475778 11.852296 3.403890 7.504331 -0.000001 142 O 2.022111 5.241457 0.562155 -0.557713 28.537987 0.44783698E+03 0.10264980E+05 7.220586 6.414495 0.739416 2.271684 0.999445 27.372477 69.811562 0.775589 0.344537 -1.153005 0.020284 -0.023155 0.005585 0.031285 0.011390 -0.004422 -0.023351 0.115780 0.053602 -0.073643 0.022063 0.051580 7.578531 11.091826 -0.668713 0.544251 6.386437 0.713833 5.257331 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000031 The total net atomic charge of the unit cell is -0.000007 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= 52339 The rms potential error without charges in kcal/mol is= 6.00937 The rms potential error with partial charges in kcal/mol is= 0.91269 The RRMSE value at monopole order= 0.15188 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.92983 The RRMSE value at monopole order with cloud penetration is= 0.15473 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31284 The RRMSE value at dipole order= 0.05206 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31086 The RRMSE value at dipole order with cloud penetration= 0.05173 ****************************************************** 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.