84 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.711000 0.000000 0.000000 }, { 0.000000 15.618100 0.000000 }, { -0.057376 0.000000 16.036097 }] Zn 5.821074 7.809050 9.490964 0.859850 Zn 5.832550 7.809050 6.545133 0.859850 H 1.628507 12.928663 6.029572 0.112503 H 2.873198 10.988895 10.009732 0.112765 H 2.880504 10.990457 6.003915 0.116699 H 1.587285 12.922416 10.022561 0.116688 H 10.025117 12.928663 10.006525 0.112503 H 8.780426 10.988895 6.026365 0.112765 H 8.773120 10.990457 10.032182 0.116699 H 10.066339 12.922416 6.013536 0.116688 H 10.025117 2.689437 10.006525 0.112503 H 8.780426 4.629205 6.026365 0.112765 H 8.773120 4.627643 10.032182 0.116699 H 10.066339 2.695684 6.013536 0.116688 H 1.628507 2.689437 6.029572 0.112503 H 2.873198 4.629205 10.009732 0.112765 H 2.880504 4.627643 6.003915 0.116699 H 1.587285 2.695684 10.022561 0.116688 H 7.748663 7.809050 11.597305 0.099650 H 3.909758 7.809050 11.935667 0.106240 H 4.084181 7.809050 14.246469 0.130944 H 8.040581 7.809050 13.800665 0.139518 H 3.904961 7.809050 4.438792 0.099650 H 7.743866 7.809050 4.100430 0.106240 H 7.569443 7.809050 1.789628 0.130946 H 3.613043 7.809050 2.235432 0.139517 C 3.073516 10.823343 8.029274 -0.016047 C 0.690333 14.388956 8.027670 -0.003988 C 1.869209 12.531963 6.836188 -0.150249 C 2.636009 11.384033 9.203116 -0.094981 C 2.645735 11.384033 6.812134 -0.097750 C 1.444550 13.105148 8.019652 0.099104 C 4.022107 9.656671 8.029274 0.593409 C 1.843134 12.539772 9.214341 -0.151565 C 8.580108 10.823343 8.006823 -0.016047 C 10.963291 14.388956 8.008427 -0.003988 C 9.784415 12.531963 9.199909 -0.150249 C 9.017615 11.384033 6.832981 -0.094981 C 9.007889 11.384033 9.223963 -0.097750 C 10.209074 13.105148 8.016445 0.099104 C 7.631517 9.656671 8.006823 0.593409 C 9.810490 12.539772 6.821756 -0.151565 C 8.580108 4.794757 8.006823 -0.016047 C 10.963291 1.229144 8.008427 -0.003988 C 9.784415 3.086137 9.199909 -0.150249 C 9.017615 4.234067 6.832981 -0.094981 C 9.007889 4.234067 9.223963 -0.097750 C 10.209074 2.512952 8.016445 0.099104 C 7.631517 5.961429 8.006823 0.593409 C 9.810490 3.078328 6.821756 -0.151565 C 3.073516 4.794757 8.029274 -0.016047 C 0.690333 1.229144 8.027670 -0.003988 C 1.869209 3.086137 6.836188 -0.150249 C 2.636009 4.234067 9.203116 -0.094981 C 2.645735 4.234067 6.812134 -0.097750 C 1.444550 2.512952 8.019652 0.099104 C 4.022107 5.961429 8.029274 0.593409 C 1.843134 3.078328 9.214341 -0.151565 C 6.985549 7.809050 12.128100 0.114114 C 4.758616 7.809050 12.315722 0.117583 C 4.855453 7.809050 13.726899 -0.212650 C 6.093485 7.809050 14.331460 0.201385 C 7.175183 7.809050 13.460700 -0.199292 C 4.668075 7.809050 3.907997 0.114114 C 6.895008 7.809050 3.720375 0.117583 C 6.798171 7.809050 2.309198 -0.212648 C 5.560139 7.809050 1.704637 0.201378 C 4.478441 7.809050 2.575397 -0.199294 C 1.182040 0.000000 8.070968 0.053174 C 10.471584 0.000000 7.965129 0.053174 Br 3.241596 0.000000 8.021576 -0.165916 Br 8.412028 0.000000 8.014521 -0.165916 N 5.816709 7.809050 11.496278 -0.165044 N 6.346055 7.809050 15.749051 -0.094023 N 5.836915 7.809050 4.539819 -0.165044 N 5.307569 7.809050 0.287046 -0.093943 O 4.452444 9.234983 6.895522 -0.572333 O 4.423325 9.219364 9.142179 -0.557040 O 7.201180 9.234983 9.140575 -0.572333 O 7.230299 9.219364 6.893918 -0.557040 O 7.201180 6.383117 9.140575 -0.572333 O 7.230299 6.398736 6.893918 -0.557040 O 4.452444 6.383117 6.895522 -0.572333 O 4.423325 6.398736 9.142179 -0.557040 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 5.821074 7.809050 9.490964 0.859850 110.643776 0.19620465E+04 0.63212296E+05 18.894747 14.550131 0.243208 1.938567 0.996001 46.845389 128.894730 0.469849 0.404628 -1.140038 0.003022 -0.000000 0.011530 0.011920 0.000000 0.010831 -0.000000 0.004375 -0.292869 -0.098408 0.046624 0.051784 26.133854 23.948118 0.000000 0.763510 28.971132 0.000000 25.482310 -0.000001 2 Zn 5.832550 7.809050 6.545133 0.859850 110.643771 0.19620465E+04 0.63212296E+05 18.894747 14.550131 0.243208 1.938567 0.996001 46.845389 128.894727 0.469849 0.404628 -1.140038 -0.003022 -0.000000 -0.011530 0.011920 -0.000000 0.010831 0.000000 0.004375 -0.292869 -0.098408 0.046624 0.051784 26.133851 23.948117 0.000000 0.763510 28.971130 -0.000000 25.482307 -0.000001 3 H 1.628507 12.928663 6.029572 0.112503 1.201495 0.91291121E+01 0.91138172E+02 1.773904 1.699554 -0.782522 2.505858 0.999562 3.281613 8.785769 0.517084 1.186514 -0.734286 -0.006338 0.015666 -0.034427 0.038351 -0.012752 0.000036 -0.001712 -0.011211 0.042795 -0.021086 0.006525 0.014560 1.791575 1.617978 -0.234791 0.179471 1.770822 -0.276660 1.985924 0.000001 4 H 2.873198 10.988895 10.009732 0.112765 1.148725 0.83225979E+01 0.81029653E+02 1.691680 1.594961 -0.992014 2.403585 0.998368 3.286366 8.633902 0.548843 1.146232 -0.742095 0.008255 -0.015067 0.034434 0.038482 -0.004537 -0.001407 -0.001022 -0.005441 0.051673 -0.013998 -0.003324 0.017322 1.745723 1.546956 -0.296010 0.217389 1.741184 -0.357228 1.949029 -0.000000 5 H 2.880504 10.990457 6.003915 0.116699 1.136500 0.81664842E+01 0.79155289E+02 1.681498 1.581543 -0.997604 2.404275 0.998402 3.261848 8.557811 0.550178 1.148572 -0.741520 0.008320 -0.015052 -0.035451 0.039402 -0.004566 0.001163 0.001301 -0.006621 0.053182 -0.014586 -0.003243 0.017828 1.739411 1.538147 -0.296984 -0.225177 1.738691 0.370206 1.941396 -0.000000 6 H 1.587285 12.922416 10.022561 0.116688 1.187581 0.89645655E+01 0.89116053E+02 1.763292 1.687099 -0.789019 2.506718 0.999608 3.250468 8.692398 0.517483 1.190648 -0.733429 -0.007644 0.014658 0.034432 0.038195 -0.013207 -0.000936 0.001854 -0.010349 0.043187 -0.021384 0.006453 0.014931 1.782122 1.616687 -0.230737 -0.193237 1.745437 0.268562 1.984243 0.000002 7 H 10.025117 12.928663 10.006525 0.112503 1.201494 0.91291005E+01 0.91138022E+02 1.773902 1.699553 -0.782522 2.505858 0.999562 3.281612 8.785763 0.517085 1.186513 -0.734286 0.006338 0.015666 0.034427 0.038351 0.012752 0.000036 0.001712 -0.011211 0.042796 -0.021086 0.006525 0.014560 1.791573 1.617977 0.234790 0.179471 1.770821 0.276659 1.985922 0.000001 8 H 8.780426 10.988895 6.026365 0.112765 1.148725 0.83226006E+01 0.81029693E+02 1.691681 1.594962 -0.992014 2.403585 0.998368 3.286366 8.633905 0.548843 1.146233 -0.742095 -0.008255 -0.015067 -0.034434 0.038482 0.004537 -0.001407 0.001022 -0.005441 0.051673 -0.013998 -0.003324 0.017322 1.745724 1.546957 0.296011 0.217389 1.741185 0.357228 1.949030 -0.000000 9 H 8.773120 10.990457 10.032182 0.116699 1.136501 0.81664886E+01 0.79155347E+02 1.681499 1.581544 -0.997604 2.404275 0.998402 3.261848 8.557813 0.550177 1.148573 -0.741520 -0.008320 -0.015052 0.035451 0.039402 0.004566 0.001163 -0.001301 -0.006620 0.053182 -0.014586 -0.003243 0.017828 1.739412 1.538148 0.296984 -0.225177 1.738692 -0.370206 1.941397 -0.000000 10 H 10.066339 12.922416 6.013536 0.116688 1.187583 0.89645788E+01 0.89116221E+02 1.763294 1.687101 -0.789020 2.506718 0.999608 3.250470 8.692406 0.517483 1.190648 -0.733429 0.007644 0.014658 -0.034432 0.038195 0.013207 -0.000936 -0.001854 -0.010349 0.043187 -0.021384 0.006453 0.014931 1.782124 1.616688 0.230737 -0.193238 1.745439 -0.268563 1.984245 0.000002 11 H 10.025117 2.689437 10.006525 0.112503 1.201494 0.91291055E+01 0.91138091E+02 1.773903 1.699554 -0.782522 2.505858 0.999562 3.281612 8.785766 0.517084 1.186514 -0.734286 0.006338 -0.015666 0.034427 0.038351 -0.012752 0.000036 -0.001712 -0.011211 0.042796 -0.021086 0.006525 0.014560 1.791574 1.617978 -0.234791 0.179471 1.770822 -0.276660 1.985924 0.000001 12 H 8.780426 4.629205 6.026365 0.112765 1.148726 0.83226019E+01 0.81029702E+02 1.691680 1.594962 -0.992014 2.403584 0.998368 3.286367 8.633905 0.548843 1.146232 -0.742095 -0.008255 0.015067 -0.034434 0.038482 -0.004537 -0.001407 -0.001022 -0.005441 0.051673 -0.013998 -0.003324 0.017322 1.745723 1.546956 -0.296010 0.217389 1.741184 -0.357228 1.949030 -0.000000 13 H 8.773120 4.627643 10.032182 0.116699 1.136501 0.81664891E+01 0.79155355E+02 1.681499 1.581544 -0.997604 2.404275 0.998402 3.261848 8.557814 0.550177 1.148573 -0.741519 -0.008320 0.015052 0.035451 0.039402 -0.004566 0.001163 0.001301 -0.006620 0.053182 -0.014586 -0.003243 0.017828 1.739413 1.538149 -0.296984 -0.225177 1.738692 0.370207 1.941397 -0.000000 14 H 10.066339 2.695684 6.013536 0.116688 1.187582 0.89645736E+01 0.89116157E+02 1.763293 1.687100 -0.789019 2.506718 0.999608 3.250469 8.692403 0.517483 1.190648 -0.733429 0.007644 -0.014658 -0.034432 0.038195 -0.013207 -0.000936 0.001854 -0.010349 0.043187 -0.021384 0.006453 0.014931 1.782123 1.616688 -0.230737 -0.193238 1.745438 0.268563 1.984244 0.000001 15 H 1.628507 2.689437 6.029572 0.112503 1.201494 0.91291079E+01 0.91138115E+02 1.773903 1.699554 -0.782522 2.505858 0.999562 3.281613 8.785767 0.517085 1.186514 -0.734286 -0.006338 -0.015666 -0.034427 0.038351 0.012752 0.000036 0.001712 -0.011211 0.042796 -0.021086 0.006525 0.014560 1.791574 1.617977 0.234791 0.179471 1.770821 0.276660 1.985923 0.000001 16 H 2.873198 4.629205 10.009732 0.112765 1.148725 0.83225984E+01 0.81029662E+02 1.691680 1.594962 -0.992014 2.403584 0.998368 3.286366 8.633903 0.548843 1.146233 -0.742095 0.008255 0.015067 0.034434 0.038482 0.004537 -0.001407 0.001022 -0.005441 0.051673 -0.013998 -0.003324 0.017322 1.745723 1.546956 0.296010 0.217389 1.741184 0.357228 1.949030 -0.000000 17 H 2.880504 4.627643 6.003915 0.116699 1.136500 0.81664826E+01 0.79155268E+02 1.681498 1.581543 -0.997604 2.404275 0.998402 3.261848 8.557810 0.550178 1.148572 -0.741520 0.008320 0.015052 -0.035451 0.039402 0.004566 0.001163 -0.001301 -0.006621 0.053182 -0.014586 -0.003243 0.017828 1.739411 1.538147 0.296984 -0.225177 1.738691 -0.370206 1.941395 -0.000000 18 H 1.587285 2.695684 10.022561 0.116688 1.187583 0.89645788E+01 0.89116222E+02 1.763294 1.687101 -0.789020 2.506718 0.999608 3.250470 8.692406 0.517483 1.190648 -0.733429 -0.007644 -0.014658 0.034432 0.038195 0.013207 -0.000936 -0.001854 -0.010349 0.043187 -0.021384 0.006453 0.014931 1.782124 1.616688 0.230737 -0.193238 1.745439 -0.268563 1.984244 0.000002 19 H 7.748663 7.809050 11.597305 0.099650 1.273365 0.89258500E+01 0.88432049E+02 1.825897 1.659345 -0.978700 2.418182 0.997892 3.307688 8.764544 0.534430 1.156791 -0.740435 0.042374 0.000000 -0.025435 0.049422 0.000000 -0.002150 -0.000000 0.040571 0.001349 -0.020510 0.000217 0.020294 1.965602 2.153706 -0.000000 -0.620427 1.446777 0.000000 2.296322 -0.000000 20 H 3.909758 7.809050 11.935667 0.106240 1.203591 0.84663040E+01 0.82414818E+02 1.732648 1.599616 -0.815319 2.501300 0.999409 3.158627 8.177880 0.555169 1.133363 -0.747512 -0.047210 0.000000 -0.020903 0.051631 -0.000000 -0.000065 -0.000000 0.038821 0.011045 -0.021251 0.003681 0.017570 1.817447 2.203684 0.000000 0.473440 1.377058 0.000000 1.871598 -0.000000 21 H 4.084181 7.809050 14.246469 0.130944 1.348926 0.10077183E+02 0.10300280E+03 1.891210 1.762630 -1.335753 2.246411 0.996210 3.445476 9.299543 0.518301 1.156150 -0.739894 -0.035382 0.000000 0.011656 0.037253 -0.000000 0.000660 -0.000000 0.033393 -0.061268 -0.020432 -0.006485 0.026917 1.963064 2.141698 -0.000000 -0.412895 1.436166 0.000000 2.311328 0.000004 22 H 8.040581 7.809050 13.800665 0.139518 1.175292 0.84511217E+01 0.82437410E+02 1.721559 1.613845 -0.920920 2.460659 0.998775 3.125792 8.168143 0.543320 1.155688 -0.742005 0.034291 -0.000000 0.009461 0.035572 -0.000000 -0.000900 0.000000 0.033207 -0.007021 -0.015433 -0.002381 0.017814 1.759110 2.174790 0.000000 0.270066 1.337183 0.000000 1.765357 0.000005 23 H 3.904961 7.809050 4.438792 0.099650 1.273359 0.89258001E+01 0.88431424E+02 1.825891 1.659340 -0.978697 2.418184 0.997892 3.307682 8.764519 0.534431 1.156790 -0.740435 -0.042374 0.000000 0.025435 0.049422 -0.000000 -0.002150 0.000000 0.040571 0.001349 -0.020510 0.000217 0.020294 1.965593 2.153697 -0.000000 -0.620423 1.446772 -0.000000 2.296311 -0.000000 24 H 7.743866 7.809050 4.100430 0.106240 1.203595 0.84663319E+01 0.82415161E+02 1.732652 1.599619 -0.815320 2.501299 0.999409 3.158631 8.177895 0.555169 1.133363 -0.747512 0.047210 -0.000000 0.020903 0.051631 -0.000000 -0.000065 -0.000000 0.038821 0.011045 -0.021251 0.003681 0.017570 1.817451 2.203689 0.000000 0.473441 1.377060 0.000000 1.871602 -0.000000 25 H 7.569443 7.809050 1.789628 0.130946 1.348877 0.10076713E+02 0.10299673E+03 1.891160 1.762585 -1.335717 2.246430 0.996210 3.445415 9.299303 0.518309 1.156146 -0.739895 0.035382 0.000000 -0.011657 0.037253 0.000000 0.000660 -0.000000 0.033392 -0.061262 -0.020430 -0.006486 0.026916 1.963012 2.141637 0.000000 -0.412879 1.436134 0.000000 2.311265 0.000004 26 H 3.613043 7.809050 2.235432 0.139517 1.175316 0.84513413E+01 0.82440160E+02 1.721589 1.613872 -0.920934 2.460652 0.998775 3.125822 8.168275 0.543312 1.155696 -0.742003 -0.034291 -0.000000 -0.009461 0.035572 0.000000 -0.000901 -0.000000 0.033207 -0.007025 -0.015433 -0.002382 0.017815 1.759141 2.174832 -0.000000 0.270074 1.337203 0.000000 1.765388 0.000005 27 C 3.073516 10.823343 8.029274 -0.016047 40.149311 0.43296860E+03 0.10089801E+05 10.263662 6.896055 0.002278 2.008382 0.999272 27.050256 75.480129 0.638122 0.411885 -1.075455 -0.017839 0.042316 -0.002257 0.045978 0.006353 0.001412 -0.003662 0.004728 0.002517 -0.008727 0.002182 0.006545 15.272517 15.556571 -12.260473 -0.129460 20.743232 0.130920 9.517747 -0.000000 28 C 0.690333 14.388956 8.027670 -0.003988 53.494633 0.44209322E+03 0.10435050E+05 12.523987 7.085526 -0.187677 1.942072 0.999018 27.891897 80.290400 0.609346 0.425855 -1.058475 0.018482 -0.032856 -0.002853 0.037805 -0.020411 -0.001558 -0.004618 0.026476 0.189150 -0.056047 -0.007207 0.063254 21.749921 19.970800 -7.240256 0.047023 38.719878 0.143178 6.559087 -0.000001 29 C 1.869209 12.531963 6.836188 -0.150249 36.327348 0.44715282E+03 0.10646485E+05 9.729326 7.156404 -0.052279 1.951229 0.998996 30.341835 89.410751 0.598950 0.429502 -1.050076 0.026169 -0.018165 0.005753 0.032371 -0.007129 0.013967 -0.019836 -0.006839 0.102656 -0.025086 -0.019972 0.045058 12.894162 11.788557 -8.645158 -1.099706 17.850621 1.720166 9.043308 0.000001 30 C 2.636009 11.384033 9.203116 -0.094981 35.214861 0.42142364E+03 0.98655569E+04 9.519914 6.941868 -0.049839 1.956667 0.999614 29.333291 85.123926 0.610152 0.428810 -1.052711 -0.007901 0.025288 -0.017229 0.031603 0.010942 0.011656 -0.012406 0.012337 0.062714 -0.028625 0.001633 0.026992 12.589411 11.817455 -8.738288 -0.412158 16.951854 0.150745 8.998925 -0.000000 31 C 2.645735 11.384033 6.812134 -0.097750 35.416242 0.42836151E+03 0.10060189E+05 9.536455 6.990260 -0.038418 1.959646 0.999593 29.378251 85.147579 0.609681 0.427767 -1.054274 -0.003527 0.019213 0.015181 0.024740 0.011448 -0.009837 0.008806 0.011300 0.072462 -0.027954 0.000237 0.027717 12.540241 11.669036 -8.596727 0.162760 16.862574 0.164080 9.089113 -0.000001 32 C 1.444550 13.105148 8.019652 0.099104 41.921844 0.43930606E+03 0.10392444E+05 10.931614 7.202179 -0.453142 1.863453 0.998692 27.500274 80.245072 0.584741 0.442784 -1.044219 -0.008459 0.020195 -0.003495 0.022172 -0.026599 0.000389 -0.000487 -0.015183 -0.085315 -0.028444 -0.013442 0.041885 17.042530 14.814384 -12.407715 -0.136092 26.846534 0.175231 9.466672 0.000000 33 C 4.022107 9.656671 8.029274 0.593409 26.069852 0.26094067E+03 0.54563779E+04 8.219351 5.738100 -0.028347 2.047193 0.999529 22.460147 63.008146 0.619039 0.473179 -1.020034 0.047975 -0.045881 -0.000093 0.066382 0.094883 -0.000325 0.001558 0.012907 -0.117057 -0.075644 -0.038973 0.114617 11.437667 11.463299 -7.892751 -0.035608 14.329843 -0.019661 8.519860 -0.000000 34 C 1.843134 12.539772 9.214341 -0.151565 36.131809 0.45006603E+03 0.10725834E+05 9.694653 7.175775 -0.032718 1.959058 0.998897 30.268168 89.033774 0.599044 0.429035 -1.051089 0.027207 -0.019672 0.002147 0.033642 -0.007926 -0.013327 0.017983 -0.007987 0.092223 -0.024380 -0.016840 0.041220 12.810373 11.731206 -8.527720 0.842412 17.663187 -1.493163 9.036725 0.000001 35 C 8.580108 10.823343 8.006823 -0.016047 40.149314 0.43296863E+03 0.10089801E+05 10.263662 6.896055 0.002278 2.008382 0.999272 27.050257 75.480132 0.638122 0.411885 -1.075455 0.017839 0.042316 0.002257 0.045978 -0.006353 0.001412 0.003662 0.004728 0.002517 -0.008727 0.002182 0.006545 15.272518 15.556572 12.260474 -0.129461 20.743233 -0.130921 9.517749 -0.000000 36 C 10.963291 14.388956 8.008427 -0.003988 53.494637 0.44209325E+03 0.10435050E+05 12.523988 7.085526 -0.187677 1.942072 0.999018 27.891898 80.290404 0.609346 0.425855 -1.058475 -0.018482 -0.032856 0.002853 0.037805 0.020411 -0.001559 0.004618 0.026476 0.189150 -0.056047 -0.007207 0.063254 21.749923 19.970801 7.240257 0.047023 38.719880 -0.143177 6.559087 -0.000001 37 C 9.784415 12.531963 9.199909 -0.150249 36.327348 0.44715282E+03 0.10646485E+05 9.729326 7.156404 -0.052279 1.951229 0.998996 30.341833 89.410739 0.598950 0.429502 -1.050076 -0.026169 -0.018165 -0.005752 0.032371 0.007129 0.013967 0.019836 -0.006839 0.102656 -0.025086 -0.019972 0.045058 12.894163 11.788558 8.645159 -1.099707 17.850622 -1.720167 9.043308 0.000001 38 C 9.017615 11.384033 6.832981 -0.094981 35.214867 0.42142371E+03 0.98655590E+04 9.519915 6.941869 -0.049839 1.956667 0.999614 29.333294 85.123940 0.610152 0.428810 -1.052711 0.007901 0.025288 0.017229 0.031603 -0.010942 0.011656 0.012406 0.012337 0.062714 -0.028625 0.001633 0.026992 12.589414 11.817457 8.738291 -0.412159 16.951857 -0.150746 8.998927 -0.000001 39 C 9.007889 11.384033 9.223963 -0.097750 35.416244 0.42836152E+03 0.10060189E+05 9.536456 6.990260 -0.038418 1.959646 0.999593 29.378252 85.147588 0.609681 0.427767 -1.054274 0.003527 0.019213 -0.015181 0.024740 -0.011448 -0.009837 -0.008806 0.011300 0.072462 -0.027954 0.000237 0.027717 12.540242 11.669037 8.596727 0.162759 16.862575 -0.164082 9.089115 -0.000001 40 C 10.209074 13.105148 8.016445 0.099104 41.921848 0.43930609E+03 0.10392444E+05 10.931614 7.202179 -0.453142 1.863453 0.998692 27.500275 80.245075 0.584741 0.442784 -1.044219 0.008459 0.020195 0.003495 0.022172 0.026599 0.000389 0.000487 -0.015183 -0.085315 -0.028444 -0.013442 0.041885 17.042531 14.814385 12.407716 -0.136092 26.846537 -0.175231 9.466672 0.000000 41 C 7.631517 9.656671 8.006823 0.593409 26.069852 0.26094066E+03 0.54563778E+04 8.219352 5.738100 -0.028347 2.047193 0.999529 22.460147 63.008147 0.619039 0.473179 -1.020034 -0.047975 -0.045881 0.000093 0.066382 -0.094883 -0.000325 -0.001558 0.012907 -0.117057 -0.075644 -0.038973 0.114616 11.437668 11.463300 7.892751 -0.035608 14.329844 0.019660 8.519861 -0.000001 42 C 9.810490 12.539772 6.821756 -0.151565 36.131806 0.45006597E+03 0.10725833E+05 9.694653 7.175775 -0.032718 1.959058 0.998897 30.268168 89.033779 0.599044 0.429035 -1.051089 -0.027207 -0.019672 -0.002147 0.033642 0.007926 -0.013327 -0.017983 -0.007987 0.092222 -0.024380 -0.016840 0.041220 12.810373 11.731206 8.527720 0.842411 17.663188 1.493162 9.036726 0.000001 43 C 8.580108 4.794757 8.006823 -0.016047 40.149317 0.43296866E+03 0.10089802E+05 10.263663 6.896055 0.002278 2.008382 0.999272 27.050258 75.480136 0.638122 0.411885 -1.075455 0.017839 -0.042316 0.002257 0.045978 0.006353 0.001412 -0.003662 0.004728 0.002517 -0.008727 0.002182 0.006545 15.272519 15.556573 -12.260475 -0.129461 20.743234 0.130921 9.517749 -0.000000 44 C 10.963291 1.229144 8.008427 -0.003988 53.494633 0.44209323E+03 0.10435050E+05 12.523987 7.085525 -0.187676 1.942072 0.999018 27.891897 80.290399 0.609346 0.425855 -1.058475 -0.018482 0.032856 0.002853 0.037805 -0.020411 -0.001559 -0.004618 0.026476 0.189150 -0.056047 -0.007207 0.063254 21.749921 19.970800 -7.240256 0.047023 38.719877 0.143178 6.559087 -0.000001 45 C 9.784415 3.086137 9.199909 -0.150249 36.327352 0.44715287E+03 0.10646487E+05 9.729326 7.156404 -0.052279 1.951229 0.998996 30.341836 89.410753 0.598950 0.429502 -1.050076 -0.026169 0.018165 -0.005753 0.032371 -0.007129 0.013967 -0.019836 -0.006839 0.102656 -0.025086 -0.019972 0.045058 12.894163 11.788559 -8.645159 -1.099706 17.850623 1.720167 9.043309 0.000001 46 C 9.017615 4.234067 6.832981 -0.094981 35.214867 0.42142371E+03 0.98655589E+04 9.519915 6.941869 -0.049839 1.956667 0.999614 29.333294 85.123939 0.610152 0.428810 -1.052711 0.007901 -0.025288 0.017229 0.031603 0.010942 0.011656 -0.012406 0.012337 0.062714 -0.028625 0.001633 0.026992 12.589414 11.817458 -8.738291 -0.412159 16.951857 0.150746 8.998927 -0.000001 47 C 9.007889 4.234067 9.223963 -0.097750 35.416242 0.42836150E+03 0.10060188E+05 9.536456 6.990260 -0.038418 1.959646 0.999593 29.378251 85.147586 0.609681 0.427767 -1.054274 0.003527 -0.019213 -0.015181 0.024740 0.011448 -0.009837 0.008806 0.011300 0.072462 -0.027954 0.000237 0.027717 12.540243 11.669037 -8.596728 0.162759 16.862576 0.164082 9.089115 -0.000001 48 C 10.209074 2.512952 8.016445 0.099104 41.921844 0.43930604E+03 0.10392443E+05 10.931614 7.202179 -0.453142 1.863453 0.998692 27.500274 80.245075 0.584741 0.442784 -1.044219 0.008459 -0.020195 0.003495 0.022172 -0.026599 0.000389 -0.000487 -0.015183 -0.085315 -0.028444 -0.013442 0.041885 17.042531 14.814385 -12.407716 -0.136093 26.846536 0.175231 9.466672 0.000000 49 C 7.631517 5.961429 8.006823 0.593409 26.069851 0.26094064E+03 0.54563773E+04 8.219352 5.738100 -0.028347 2.047193 0.999529 22.460146 63.008145 0.619039 0.473179 -1.020034 -0.047975 0.045881 0.000093 0.066382 0.094883 -0.000325 0.001558 0.012907 -0.117057 -0.075644 -0.038973 0.114616 11.437668 11.463300 -7.892751 -0.035608 14.329844 -0.019660 8.519861 -0.000001 50 C 9.810490 3.078328 6.821756 -0.151565 36.131810 0.45006602E+03 0.10725834E+05 9.694654 7.175775 -0.032719 1.959058 0.998897 30.268169 89.033784 0.599044 0.429035 -1.051089 -0.027207 0.019672 -0.002147 0.033642 -0.007926 -0.013327 0.017984 -0.007987 0.092223 -0.024380 -0.016840 0.041220 12.810374 11.731207 -8.527721 0.842411 17.663189 -1.493162 9.036726 0.000001 51 C 3.073516 4.794757 8.029274 -0.016047 40.149316 0.43296865E+03 0.10089802E+05 10.263663 6.896055 0.002278 2.008382 0.999272 27.050258 75.480136 0.638122 0.411885 -1.075455 -0.017839 -0.042316 -0.002257 0.045978 -0.006353 0.001412 0.003662 0.004728 0.002517 -0.008727 0.002182 0.006545 15.272518 15.556573 12.260475 -0.129460 20.743234 -0.130920 9.517748 -0.000000 52 C 0.690333 1.229144 8.027670 -0.003988 53.494636 0.44209325E+03 0.10435050E+05 12.523988 7.085526 -0.187677 1.942072 0.999018 27.891898 80.290405 0.609346 0.425855 -1.058475 0.018482 0.032856 -0.002853 0.037805 0.020411 -0.001558 0.004618 0.026476 0.189150 -0.056047 -0.007207 0.063254 21.749923 19.970801 7.240257 0.047023 38.719880 -0.143177 6.559087 -0.000001 53 C 1.869209 3.086137 6.836188 -0.150249 36.327349 0.44715284E+03 0.10646485E+05 9.729326 7.156404 -0.052279 1.951229 0.998996 30.341835 89.410748 0.598950 0.429502 -1.050076 0.026169 0.018165 0.005753 0.032371 0.007129 0.013966 0.019836 -0.006839 0.102656 -0.025086 -0.019972 0.045058 12.894162 11.788557 8.645158 -1.099706 17.850621 -1.720166 9.043308 0.000001 54 C 2.636009 4.234067 9.203116 -0.094981 35.214868 0.42142372E+03 0.98655594E+04 9.519915 6.941869 -0.049839 1.956667 0.999614 29.333294 85.123940 0.610152 0.428810 -1.052711 -0.007901 -0.025288 -0.017229 0.031603 -0.010942 0.011656 0.012406 0.012337 0.062714 -0.028625 0.001633 0.026992 12.589414 11.817458 8.738291 -0.412159 16.951858 -0.150746 8.998926 -0.000001 55 C 2.645735 4.234067 6.812134 -0.097750 35.416243 0.42836153E+03 0.10060189E+05 9.536456 6.990261 -0.038418 1.959646 0.999593 29.378251 85.147582 0.609681 0.427767 -1.054274 -0.003527 -0.019213 0.015181 0.024740 -0.011448 -0.009837 -0.008806 0.011300 0.072462 -0.027954 0.000237 0.027717 12.540242 11.669037 8.596727 0.162760 16.862575 -0.164080 9.089114 -0.000000 56 C 1.444550 2.512952 8.019652 0.099104 41.921846 0.43930607E+03 0.10392444E+05 10.931614 7.202179 -0.453142 1.863453 0.998692 27.500275 80.245078 0.584741 0.442784 -1.044219 -0.008459 -0.020195 -0.003495 0.022172 0.026599 0.000389 0.000487 -0.015183 -0.085315 -0.028444 -0.013442 0.041885 17.042531 14.814385 12.407716 -0.136092 26.846536 -0.175230 9.466672 0.000000 57 C 4.022107 5.961429 8.029274 0.593409 26.069850 0.26094065E+03 0.54563774E+04 8.219351 5.738100 -0.028347 2.047193 0.999529 22.460146 63.008145 0.619038 0.473179 -1.020034 0.047975 0.045881 -0.000093 0.066382 -0.094883 -0.000325 -0.001558 0.012907 -0.117057 -0.075644 -0.038973 0.114616 11.437668 11.463299 7.892751 -0.035608 14.329844 0.019661 8.519861 -0.000000 58 C 1.843134 3.078328 9.214341 -0.151565 36.131808 0.45006600E+03 0.10725834E+05 9.694654 7.175775 -0.032719 1.959058 0.998897 30.268169 89.033786 0.599044 0.429035 -1.051089 0.027207 0.019672 0.002147 0.033642 0.007926 -0.013327 -0.017983 -0.007987 0.092223 -0.024380 -0.016840 0.041220 12.810374 11.731207 8.527721 0.842412 17.663189 1.493162 9.036726 0.000001 59 C 6.985549 7.809050 12.128100 0.114114 27.254930 0.29560358E+03 0.63131476E+04 7.934270 5.749920 0.201083 2.093818 0.999751 24.870279 68.231090 0.683793 0.419416 -1.061887 -0.049127 -0.000000 -0.001982 0.049166 0.000000 -0.009621 -0.000000 -0.027603 -0.122631 -0.042751 0.008511 0.034240 10.314242 8.797835 0.000000 0.022502 4.413486 0.000000 17.731406 0.000000 60 C 4.758616 7.809050 12.315722 0.117583 27.176767 0.30482657E+03 0.65345988E+04 7.852134 5.799562 0.364838 2.146036 0.999764 24.772280 67.221815 0.690512 0.413779 -1.069678 0.044115 -0.000000 -0.009505 0.045127 -0.000000 0.003649 -0.000000 -0.013629 -0.089529 -0.030191 0.008455 0.021736 9.995859 8.821308 0.000000 0.109701 4.366510 0.000000 16.799759 0.000000 61 C 4.855453 7.809050 13.726899 -0.212650 36.522922 0.44400917E+03 0.10491904E+05 9.568264 7.010827 0.088021 1.991293 0.999622 30.163192 86.884738 0.624404 0.415124 -1.065220 -0.012187 0.000000 -0.015922 0.020050 -0.000000 -0.007198 -0.000000 -0.011157 -0.134668 -0.045717 0.017694 0.028023 12.750187 9.759027 0.000000 1.320041 5.157152 0.000000 23.334381 0.000004 62 C 6.093485 7.809050 14.331460 0.201385 41.505180 0.38370003E+03 0.87450679E+04 10.782756 6.716885 -0.278784 1.924512 0.999083 25.777203 73.008922 0.609480 0.440936 -1.048893 0.000212 -0.000000 0.034100 0.034101 -0.000000 -0.011664 0.000000 -0.060150 0.009330 -0.035183 0.006663 0.028520 17.685727 10.613315 -0.000000 -2.406055 5.953268 0.000000 36.490598 0.000001 63 C 7.175183 7.809050 13.460700 -0.199292 36.496959 0.40651804E+03 0.93871618E+04 9.526925 6.686177 0.203346 2.041598 0.999704 29.081592 82.542255 0.643198 0.412389 -1.068039 0.005535 -0.000000 -0.015032 0.016018 -0.000000 0.006733 0.000000 -0.006793 -0.126497 -0.042914 0.018434 0.024480 12.931654 10.296635 -0.000000 -2.175035 5.145760 0.000000 23.352566 0.000004 64 C 4.668075 7.809050 3.907997 0.114114 27.254884 0.29560307E+03 0.63131339E+04 7.934262 5.749915 0.201088 2.093820 0.999751 24.870252 68.230998 0.683793 0.419416 -1.061887 0.049126 -0.000000 0.001981 0.049166 -0.000000 -0.009621 0.000000 -0.027603 -0.122633 -0.042752 0.008511 0.034241 10.314222 8.797825 -0.000000 0.022516 4.413480 -0.000000 17.731361 0.000000 65 C 6.895008 7.809050 3.720375 0.117583 27.176778 0.30482684E+03 0.65346062E+04 7.852136 5.799564 0.364835 2.146035 0.999764 24.772295 67.221868 0.690512 0.413779 -1.069678 -0.044115 0.000000 0.009505 0.045128 0.000000 0.003650 -0.000000 -0.013629 -0.089528 -0.030191 0.008455 0.021736 9.995864 8.821318 0.000000 0.109713 4.366512 -0.000000 16.799760 0.000000 66 C 6.798171 7.809050 2.309198 -0.212648 36.522744 0.44400666E+03 0.10491825E+05 9.568228 7.010803 0.088033 1.991298 0.999622 30.163058 86.884134 0.624406 0.415123 -1.065221 0.012186 0.000000 0.015920 0.020049 0.000000 -0.007200 0.000000 -0.011158 -0.134657 -0.045714 0.017692 0.028022 12.750165 9.758975 0.000000 1.320018 5.157142 -0.000000 23.334379 0.000004 67 C 5.560139 7.809050 1.704637 0.201378 41.505908 0.38370789E+03 0.87452929E+04 10.782892 6.716965 -0.278804 1.924503 0.999083 25.777417 73.009747 0.609475 0.440937 -1.048892 -0.000210 0.000000 -0.034099 0.034100 -0.000000 -0.011668 0.000000 -0.060150 0.009332 -0.035185 0.006666 0.028520 17.686009 10.613448 -0.000000 -2.406209 5.953345 0.000000 36.491232 0.000001 68 C 4.478441 7.809050 2.575397 -0.199294 36.497173 0.40652171E+03 0.93872751E+04 9.526973 6.686220 0.203322 2.041589 0.999704 29.081763 82.543084 0.643193 0.412391 -1.068037 -0.005535 -0.000000 0.015033 0.016020 -0.000000 0.006731 -0.000000 -0.006793 -0.126512 -0.042918 0.018437 0.024482 12.931672 10.296711 -0.000000 -2.175010 5.145778 -0.000000 23.352526 0.000004 69 C 1.182040 0.000000 8.070968 0.053174 52.420446 0.46567440E+03 0.11145900E+05 12.362244 7.340661 0.002724 1.982859 0.999571 28.610346 83.190546 0.589731 0.433930 -1.052522 0.044822 -0.000000 0.001123 0.044836 -0.000000 -0.001729 0.000000 0.148502 -0.033274 -0.068705 -0.011124 0.079829 20.479862 13.943483 0.000000 0.092785 41.165570 0.000000 6.330533 0.000001 70 C 10.471584 0.000000 7.965129 0.053174 52.420443 0.46567437E+03 0.11145899E+05 12.362244 7.340660 0.002724 1.982859 0.999571 28.610345 83.190542 0.589731 0.433930 -1.052522 -0.044822 -0.000000 -0.001123 0.044836 0.000000 -0.001729 0.000000 0.148502 -0.033274 -0.068705 -0.011124 0.079829 20.479861 13.943482 0.000000 0.092785 41.165569 0.000000 6.330533 0.000001 71 Br 3.241596 0.000000 8.021576 -0.165916 188.440680 0.60934820E+04 0.25686959E+06 21.511421 20.541523 1.350913 1.987632 0.999970 96.388635 289.363984 0.559536 0.259676 -1.292289 0.090370 -0.000000 -0.007970 0.090720 -0.000000 -0.029868 -0.000000 0.889979 -1.296869 -0.433105 -0.228845 0.661950 22.780918 33.331768 -0.000000 0.001550 23.256631 0.000000 11.754356 -0.000003 72 Br 8.412028 0.000000 8.014521 -0.165916 188.440701 0.60934829E+04 0.25686963E+06 21.511423 20.541524 1.350913 1.987632 0.999970 96.388639 289.364003 0.559536 0.259676 -1.292289 -0.090370 -0.000000 0.007970 0.090720 -0.000000 -0.029868 -0.000000 0.889979 -1.296868 -0.433105 -0.228845 0.661950 22.780920 33.331770 0.000000 0.001550 23.256633 0.000000 11.754357 -0.000003 73 N 5.816709 7.809050 11.496278 -0.165044 35.037558 0.43447210E+03 0.99954200E+04 8.958497 6.716575 0.098585 2.100264 0.996841 25.585238 67.823147 0.683757 0.389372 -1.105753 0.009922 -0.000000 0.129443 0.129823 -0.000000 -0.007909 -0.000000 0.032510 -0.230092 -0.077172 0.022094 0.055078 11.553367 10.601219 0.000000 -0.235318 5.193474 0.000000 18.865407 0.000000 74 N 6.346055 7.809050 15.749051 -0.094023 39.751275 0.37794779E+03 0.83737525E+04 9.855876 6.175562 0.471141 2.192004 0.999727 25.368654 65.392943 0.730576 0.378401 -1.116811 -0.223060 -0.000000 -0.078701 0.236537 0.000000 -0.103212 0.000000 -0.356376 0.270173 -0.254164 0.121005 0.133159 16.846081 7.681447 -0.000000 -3.350935 5.904308 0.000000 36.952488 0.000002 75 N 5.836915 7.809050 4.539819 -0.165044 35.037548 0.43447200E+03 0.99954169E+04 8.958496 6.716574 0.098585 2.100264 0.996841 25.585234 67.823133 0.683757 0.389372 -1.105753 -0.009922 0.000000 -0.129443 0.129823 0.000000 -0.007909 -0.000000 0.032510 -0.230092 -0.077172 0.022094 0.055078 11.553366 10.601219 0.000000 -0.235311 5.193474 -0.000000 18.865406 0.000000 76 N 5.307569 7.809050 0.287046 -0.093943 39.746484 0.37790512E+03 0.83725421E+04 9.854951 6.175104 0.471309 2.192072 0.999727 25.367646 65.388575 0.730625 0.378388 -1.116825 0.223067 -0.000000 0.078702 0.236544 -0.000000 -0.103213 0.000000 -0.356366 0.270185 -0.254162 0.121010 0.133152 16.844208 7.680783 -0.000000 -3.350621 5.903785 0.000000 36.948055 0.000002 77 O 4.452444 9.234983 6.895522 -0.572333 38.622572 0.56537097E+03 0.13762594E+05 9.140705 7.341426 0.259562 2.122471 0.997715 28.106651 74.333122 0.703851 0.357486 -1.140250 0.011232 0.005962 0.036696 0.038837 0.032642 -0.050409 0.053895 0.005592 -0.022498 -0.092829 0.036499 0.056330 11.547689 11.007868 -5.518472 -3.546980 12.755239 4.245622 10.879958 0.000000 78 O 4.423325 9.219364 9.142179 -0.557040 37.428654 0.54263473E+03 0.13087509E+05 8.969503 7.207219 0.246389 2.123153 0.997885 27.804589 73.437075 0.707453 0.358971 -1.137918 0.011134 0.004197 -0.034613 0.036601 0.039680 0.046855 -0.048828 0.000001 -0.054047 -0.092304 0.043409 0.048896 11.302036 10.788316 -5.442052 3.436254 12.651582 -4.133880 10.466211 0.000000 79 O 7.201180 9.234983 9.140575 -0.572333 38.622581 0.56537107E+03 0.13762597E+05 9.140707 7.341427 0.259561 2.122471 0.997715 28.106652 74.333128 0.703851 0.357486 -1.140250 -0.011232 0.005962 -0.036696 0.038837 -0.032642 -0.050409 -0.053895 0.005592 -0.022498 -0.092829 0.036499 0.056330 11.547692 11.007872 5.518474 -3.546981 12.755243 -4.245624 10.879963 0.000000 80 O 7.230299 9.219364 6.893918 -0.557040 37.428652 0.54263468E+03 0.13087508E+05 8.969503 7.207218 0.246389 2.123153 0.997885 27.804588 73.437070 0.707453 0.358971 -1.137918 -0.011134 0.004197 0.034613 0.036601 -0.039680 0.046855 0.048828 0.000001 -0.054047 -0.092304 0.043408 0.048896 11.302036 10.788315 5.442052 3.436254 12.651581 4.133879 10.466211 0.000000 81 O 7.201180 6.383117 9.140575 -0.572333 38.622582 0.56537108E+03 0.13762598E+05 9.140707 7.341427 0.259561 2.122471 0.997715 28.106652 74.333129 0.703851 0.357486 -1.140250 -0.011232 -0.005962 -0.036696 0.038837 0.032642 -0.050409 0.053895 0.005592 -0.022498 -0.092829 0.036499 0.056330 11.547693 11.007872 -5.518474 -3.546982 12.755243 4.245624 10.879963 0.000000 82 O 7.230299 6.398736 6.893918 -0.557040 37.428654 0.54263472E+03 0.13087509E+05 8.969503 7.207218 0.246389 2.123153 0.997885 27.804589 73.437073 0.707453 0.358971 -1.137918 -0.011134 -0.004197 0.034613 0.036601 0.039680 0.046855 -0.048828 0.000001 -0.054047 -0.092304 0.043409 0.048896 11.302036 10.788316 -5.442052 3.436254 12.651581 -4.133879 10.466211 0.000000 83 O 4.452444 6.383117 6.895522 -0.572333 38.622574 0.56537099E+03 0.13762595E+05 9.140705 7.341426 0.259562 2.122471 0.997715 28.106652 74.333124 0.703851 0.357486 -1.140250 0.011232 -0.005962 0.036696 0.038837 -0.032642 -0.050409 -0.053895 0.005592 -0.022498 -0.092829 0.036499 0.056330 11.547689 11.007869 5.518472 -3.546980 12.755239 -4.245622 10.879959 0.000000 84 O 4.423325 6.398736 9.142179 -0.557040 37.428654 0.54263472E+03 0.13087509E+05 8.969503 7.207218 0.246388 2.123153 0.997885 27.804589 73.437074 0.707453 0.358971 -1.137918 0.011134 -0.004197 -0.034613 0.036601 -0.039680 0.046855 0.048828 0.000001 -0.054047 -0.092304 0.043409 0.048896 11.302036 10.788316 5.442052 3.436254 12.651582 4.133880 10.466210 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000042 The total net atomic charge of the unit cell is 0.000000 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= 431248 The rms potential error without charges in kcal/mol is= 6.81080 The rms potential error with partial charges in kcal/mol is= 0.93949 The RRMSE value at monopole order= 0.13794 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.93612 The RRMSE value at monopole order with cloud penetration is= 0.13745 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.49367 The RRMSE value at dipole order= 0.07248 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.47900 The RRMSE value at dipole order with cloud penetration= 0.07033 ****************************************************** 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.