272 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 21.351400 0.000000 0.000000 }, { 10.675700 18.490855 0.000000 }, { 10.675700 6.163618 17.433345 }] Cu 22.310825 17.936930 11.508274 0.792223 Cu 16.972975 17.070819 4.358336 0.792216 Cu 15.054125 9.799352 14.641743 0.792217 Cu 31.067675 16.829082 13.075009 0.792221 Cu 16.972975 13.747273 4.358336 0.792219 Cu 15.054125 8.691503 11.508274 0.792217 Cu 20.391975 20.152628 13.075009 0.792223 Cu 32.986525 19.044779 14.641743 0.792217 Cu 17.932400 9.245427 13.075009 0.792215 Cu 21.351400 17.383006 14.641743 0.792222 Cu 14.094700 15.409046 4.358336 0.792216 Cu 32.027100 19.598704 11.508274 0.792217 Cu 20.391975 6.717543 5.925071 0.792224 Cu 25.729825 7.583654 13.075009 0.792221 Cu 27.648675 14.855121 2.791602 0.792217 Cu 11.635125 7.825391 4.358336 0.792219 Cu 25.729825 10.907200 13.075009 0.792217 Cu 27.648675 15.962970 5.925071 0.792217 Cu 22.310825 4.501845 4.358336 0.792223 Cu 9.716275 5.609694 2.791602 0.792217 Cu 24.770400 15.409046 4.358336 0.792215 Cu 21.351400 7.271467 2.791602 0.792223 Cu 28.608100 9.245427 13.075009 0.792216 Cu 10.675700 5.055769 5.925071 0.792216 H 23.941325 15.178526 11.216614 0.124437 H 15.618549 19.988614 4.424583 0.124435 H 16.408551 10.834408 17.370585 0.124437 H 29.437175 15.634634 10.571580 0.124435 H 20.177073 13.461342 4.424583 0.124437 H 11.850027 8.658651 11.216614 0.124435 H 20.172803 22.161906 10.571580 0.124437 H 33.205697 17.354283 17.370585 0.124435 H 19.782072 8.430597 10.571580 0.124435 H 19.777802 18.038445 17.370585 0.124436 H 12.245028 12.777181 4.424583 0.124435 H 33.600698 22.389960 11.216614 0.124437 H 22.924998 14.591750 14.933403 0.124437 H 12.245028 18.040911 4.292090 0.124435 H 30.453502 18.943264 8.779433 0.124437 H 19.782072 10.060258 15.578437 0.124435 H 15.618549 10.829477 4.292090 0.124437 H 34.617025 21.803183 14.933403 0.124436 H 18.761475 21.347075 15.578437 0.124436 H 16.408551 7.656447 8.779433 0.124435 H 30.848503 14.819804 15.578437 0.124435 H 22.529997 19.627426 8.779433 0.124437 H 20.177073 17.356749 4.292090 0.124435 H 11.850027 9.832204 14.933403 0.124437 H 18.761475 9.475947 6.216731 0.124437 H 27.084251 4.665859 13.008762 0.124435 H 26.294249 13.820065 0.062760 0.124437 H 13.265625 9.019839 6.861765 0.124435 H 22.525727 11.193131 13.008762 0.124437 H 30.852773 15.995822 6.216731 0.124435 H 22.529997 2.492567 6.861765 0.124437 H 9.497103 7.300190 0.062760 0.124435 H 22.920728 16.223876 6.861765 0.124435 H 22.924998 6.616028 0.062760 0.124436 H 30.457772 11.877292 13.008762 0.124435 H 9.102102 2.264513 6.216731 0.124437 H 19.777802 10.062723 2.499942 0.124437 H 30.457772 6.613562 13.141255 0.124435 H 12.249298 5.711209 8.653912 0.124437 H 22.920728 14.594215 1.854908 0.124435 H 27.084251 13.824996 13.141255 0.124437 H 8.085775 2.851290 2.499942 0.124435 H 23.941325 3.307398 1.854908 0.124436 H 26.294249 16.998026 8.653912 0.124436 H 11.854297 9.834669 1.854908 0.124435 H 20.172803 5.027047 8.653912 0.124437 H 22.525727 7.297724 13.141255 0.124435 H 30.852773 14.822269 2.499942 0.124437 C 23.567675 15.283308 12.062131 -0.005243 C 14.988683 19.304453 4.398433 -0.005241 C 17.038417 10.581700 16.734268 -0.005241 C 29.810825 16.466723 10.388530 -0.005242 C 19.899505 14.348903 4.398433 -0.005241 C 12.127595 8.929850 12.062131 -0.005242 C 20.706588 21.422272 10.388530 -0.005244 C 32.671912 16.935157 16.734268 -0.005240 C 18.874638 8.338143 10.388530 -0.005242 C 19.681721 18.710279 16.734268 -0.005243 C 13.152462 12.573781 4.398433 -0.005242 C 33.696779 22.013979 12.062131 -0.005241 C 23.021079 14.967730 14.087886 -0.005248 C 13.152462 18.244310 4.318240 -0.005246 C 30.357421 18.271430 9.415750 -0.005245 C 18.874638 10.152712 15.761487 -0.005247 C 14.988683 11.513639 4.318240 -0.005245 C 34.243375 21.698402 14.087886 -0.005246 C 19.135125 20.514987 15.761487 -0.005247 C 17.038417 7.909155 9.415750 -0.005246 C 31.382288 15.559438 15.761487 -0.005246 C 21.996212 20.046552 9.415750 -0.005247 C 19.899505 16.469188 4.318240 -0.005247 C 12.127595 9.561004 14.087886 -0.005245 C 19.135125 9.371165 5.371214 -0.005244 C 27.714117 5.350020 13.034912 -0.005241 C 25.664383 14.072773 0.699077 -0.005241 C 12.891975 8.187750 7.044815 -0.005242 C 22.803295 10.305570 13.034912 -0.005240 C 30.575205 15.724623 5.371214 -0.005242 C 21.996212 3.232201 7.044815 -0.005244 C 10.030888 7.719316 0.699077 -0.005240 C 23.828162 16.316330 7.044815 -0.005242 C 23.021079 5.944194 0.699077 -0.005243 C 29.550338 12.080692 13.034912 -0.005242 C 9.006021 2.640494 5.371214 -0.005241 C 19.681721 9.686743 3.345459 -0.005248 C 29.550338 6.410163 13.115105 -0.005246 C 12.345379 6.383043 8.017595 -0.005246 C 23.828162 14.501761 1.671858 -0.005247 C 27.714117 13.140834 13.115105 -0.005245 C 8.459425 2.956071 3.345459 -0.005247 C 23.567675 4.139486 1.671858 -0.005247 C 25.664383 16.745318 8.017595 -0.005246 C 11.320512 9.095035 1.671858 -0.005246 C 20.706588 4.607921 8.017595 -0.005248 C 22.803295 8.185285 13.115105 -0.005246 C 30.575205 15.093469 3.345459 -0.005245 C 23.704324 14.415470 13.075009 -0.088808 C 24.453758 13.117412 13.075009 0.541869 C 13.660626 19.484430 4.358336 -0.088808 C 23.586892 2.291633 4.358336 0.541869 C 18.366474 10.603889 16.917318 -0.088808 C 8.440208 4.872957 0.707794 0.541868 C 29.674176 17.132393 9.232700 -0.088808 C 28.924742 16.699707 8.008879 0.541868 C 20.719399 15.409046 4.358336 -0.088808 C 22.218267 15.409046 4.358336 0.541868 C 11.307701 9.245427 13.075009 -0.088808 C 31.160233 9.245427 13.075009 0.541867 C 21.351400 21.207778 9.232700 -0.088808 C 10.675700 3.582295 8.008879 0.541869 C 32.027100 15.773932 16.917318 -0.088809 C 21.351400 8.744942 0.707794 0.541869 C 18.366474 7.886966 9.232700 -0.088808 C 19.115908 7.454280 8.008879 0.541869 C 18.998476 19.849316 16.917318 -0.088809 C 28.924742 14.118384 0.707794 0.541869 C 13.660626 11.333661 4.358336 -0.088808 C 12.911192 10.035603 4.358336 0.541868 C 34.380024 22.566239 13.075009 -0.088807 C 24.453758 5.373442 13.075009 0.541868 C 18.998476 10.239003 4.358336 -0.088807 C 18.249042 11.537061 4.358336 0.541870 C 29.042174 5.170043 13.075009 -0.088807 C 19.115908 22.362840 13.075009 0.541868 C 24.336326 14.050584 0.516027 -0.088808 C 34.262592 19.781516 16.725551 0.541868 C 13.028624 7.522080 8.200645 -0.088808 C 13.778058 7.954766 9.424466 0.541868 C 21.983401 9.245427 13.075009 -0.088808 C 20.484533 9.245427 13.075009 0.541869 C 31.395099 15.409046 4.358336 -0.088808 C 11.542567 15.409046 4.358336 0.541868 C 21.351400 3.446695 8.200645 -0.088808 C 32.027100 21.072178 9.424466 0.541869 C 10.675700 8.880541 0.516027 -0.088809 C 21.351400 15.909531 16.725551 0.541869 C 24.336326 16.767507 8.200645 -0.088808 C 23.586892 17.200193 9.424466 0.541870 C 23.704324 4.805157 0.516027 -0.088809 C 13.778058 10.536089 16.725551 0.541869 C 29.042174 13.320812 13.075009 -0.088808 C 29.791608 14.618870 13.075009 0.541868 C 8.322776 2.088234 4.358336 -0.088808 C 18.249042 19.281031 4.358336 0.541868 N 22.818241 16.317563 12.445665 -0.138987 N 15.272656 18.001464 4.394946 -0.138983 N 16.754444 10.144083 15.506960 -0.138985 N 30.560259 17.173073 11.235791 -0.138984 N 18.629096 14.754469 4.394946 -0.138985 N 13.398003 9.061751 12.445665 -0.138984 N 20.943588 20.420067 11.235791 -0.138986 N 32.434912 17.399894 15.506960 -0.138983 N 17.888203 8.633996 11.235791 -0.138982 N 20.202695 18.683160 15.506960 -0.138987 N 14.138897 13.471204 4.394946 -0.138984 N 33.175805 20.847822 12.445665 -0.138984 N 22.500105 16.133887 13.704353 -0.138948 N 14.138897 17.346887 4.321726 -0.138944 N 30.878395 18.298550 10.643057 -0.138946 N 17.888203 9.856858 14.914227 -0.138945 N 15.272656 12.816628 4.321726 -0.138947 N 33.493941 20.664147 13.704353 -0.138945 N 19.884559 19.808636 14.914227 -0.138949 N 16.754444 8.346772 10.643057 -0.138944 N 31.619288 16.561642 14.914227 -0.138945 N 21.759212 19.581815 10.643057 -0.138949 N 18.629096 16.063622 4.321726 -0.138945 N 13.398004 9.429103 13.704353 -0.138947 N 19.884559 8.336910 4.987680 -0.138987 N 27.430144 6.653009 13.038399 -0.138984 N 25.948356 14.510390 1.926385 -0.138985 N 12.142541 7.481400 6.197554 -0.138984 N 24.073704 9.900004 13.038399 -0.138985 N 29.304796 15.592722 4.987680 -0.138984 N 21.759212 4.234406 6.197554 -0.138986 N 10.267888 7.254579 1.926385 -0.138984 N 24.814597 16.020477 6.197554 -0.138982 N 22.500105 5.971313 1.926385 -0.138987 N 28.563903 11.183269 13.038399 -0.138983 N 9.526995 3.806651 4.987680 -0.138984 N 20.202695 8.520586 3.728992 -0.138948 N 28.563903 7.307586 13.111619 -0.138944 N 11.824405 6.355923 6.790288 -0.138946 N 24.814597 14.797615 2.519118 -0.138945 N 27.430144 11.837845 13.111619 -0.138946 N 9.208859 3.990326 3.728992 -0.138946 N 22.818241 4.845837 2.519118 -0.138949 N 25.948356 16.307701 6.790288 -0.138945 N 11.083512 8.092831 2.519118 -0.138945 N 20.943588 5.072658 6.790288 -0.138949 N 24.073704 8.590851 13.111619 -0.138946 N 29.304796 15.225370 3.728992 -0.138947 O 24.835948 12.679795 11.926151 -0.483683 O 24.272272 3.345612 4.635526 -0.483686 O 7.754828 5.485620 1.609098 -0.483683 O 28.542552 15.470682 7.979242 -0.483685 O 22.788349 14.288500 4.635526 -0.483683 O 30.590151 9.133249 11.926151 -0.483684 O 9.802428 4.527794 7.979242 -0.483684 O 22.224672 9.032166 1.609098 -0.483686 O 20.371371 7.737806 7.979242 -0.483687 O 28.736849 13.218496 1.609098 -0.483684 O 11.655729 10.102170 4.635526 -0.483685 O 24.641651 5.923237 11.926151 -0.483683 O 24.641651 12.567618 14.223866 -0.483684 O 22.331429 2.225066 4.081146 -0.483685 O 28.736849 17.599596 7.107575 -0.483683 O 9.695671 4.589430 0.737430 -0.483684 O 13.596572 8.981625 4.081146 -0.483682 O 24.835948 5.811059 14.223866 -0.483684 O 28.542552 15.347410 0.737430 -0.483684 O 18.430528 6.841616 7.107575 -0.483686 O 20.478128 7.799443 0.737430 -0.483686 O 11.548972 3.295070 7.107575 -0.483683 O 22.788349 16.529592 4.081146 -0.483684 O 30.590151 9.357605 14.223866 -0.483682 O 17.866852 11.974678 5.507194 -0.483684 O 18.430528 21.308861 12.797819 -0.483686 O 34.947972 19.168853 15.824247 -0.483683 O 14.160248 9.183791 9.454103 -0.483684 O 19.914451 10.365973 12.797819 -0.483682 O 12.112649 15.521224 5.507194 -0.483684 O 32.900372 20.126679 9.454103 -0.483685 O 20.478128 15.622307 15.824247 -0.483687 O 22.331429 16.916667 9.454103 -0.483687 O 13.965951 11.435977 15.824247 -0.483683 O 31.047071 14.552303 12.797819 -0.483685 O 18.061149 18.731236 5.507194 -0.483682 O 18.061149 12.086855 3.209479 -0.483685 O 20.371371 22.429407 13.352199 -0.483685 O 13.965951 7.054877 10.325770 -0.483682 O 33.007129 20.065043 16.695915 -0.483684 O 29.106228 15.672848 13.352199 -0.483683 O 17.866852 18.843414 3.209479 -0.483684 O 14.160248 9.307063 16.695915 -0.483683 O 24.272272 17.812857 10.325770 -0.483687 O 22.224672 16.855030 16.695915 -0.483686 O 31.153828 21.359403 10.325770 -0.483683 O 19.914451 8.124881 13.352199 -0.483684 O 12.112649 15.296868 3.209479 -0.483682 O 21.351400 18.490855 13.075009 -0.715104 O 16.013550 15.409046 4.358336 -0.715086 O 16.013550 9.245427 13.075009 -0.715085 O 32.027100 18.490855 13.075009 -0.715088 O 21.351400 6.163618 4.358336 -0.715106 O 26.689250 9.245427 13.075009 -0.715088 O 26.689250 15.409046 4.358336 -0.715084 O 10.675700 6.163618 4.358336 -0.715086 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 Cu 22.310825 17.936930 11.508274 0.792223 73.588331 0.99765410E+03 0.27048490E+05 15.215675 10.919174 1.027716 2.223063 0.997068 42.793668 106.805481 0.504095 0.448158 -1.115122 -0.007422 0.004284 0.012122 0.014845 0.003921 -0.057136 0.066493 0.090238 0.155321 -0.106395 -0.003877 0.110271 21.002148 13.687883 -8.065382 -3.155828 25.728261 -5.727548 23.590300 0.124295 2 Cu 16.972975 17.070819 4.358336 0.792216 73.572614 0.99745973E+03 0.27041639E+05 15.212962 10.917683 1.027784 2.223077 0.997069 42.792291 106.795520 0.504164 0.448123 -1.115155 -0.007424 -0.012854 0.000006 0.014844 0.093598 0.006266 -0.003624 -0.108083 -0.013178 -0.106396 -0.003879 0.110275 20.997770 29.696667 -3.582281 0.014065 25.560599 -0.008066 7.736043 0.124317 3 Cu 15.054125 9.799352 14.641743 0.792217 73.574840 0.99748918E+03 0.27042672E+05 15.213348 10.917910 1.027773 2.223073 0.997069 42.792541 106.797066 0.504153 0.448128 -1.115150 0.007424 -0.004285 -0.012120 0.014845 -0.037117 -0.086160 0.016241 -0.051903 0.155347 -0.106400 -0.003886 0.110286 20.998372 29.697580 1.180878 3.381938 9.711714 5.595619 23.585822 0.124316 4 Cu 31.067675 16.829082 13.075009 0.792221 73.572053 0.99745109E+03 0.27041342E+05 15.212885 10.917634 1.027791 2.223081 0.997069 42.792130 106.794950 0.504165 0.448122 -1.115155 0.007417 0.012859 0.000001 0.014844 0.052561 -0.022747 0.013134 -0.060705 -0.297472 -0.106398 -0.003876 0.110274 20.997655 13.685084 5.662102 6.550675 20.223112 -3.782176 29.084770 0.124315 5 Cu 16.972975 13.747273 4.358336 0.792219 73.574677 0.99748676E+03 0.27042590E+05 15.213330 10.917900 1.027767 2.223072 0.997069 42.792475 106.796872 0.504153 0.448128 -1.115150 -0.007422 0.012858 0.000000 0.014846 -0.093605 -0.006275 -0.003622 -0.108084 -0.013188 -0.106402 -0.003881 0.110283 20.998344 29.697575 3.582103 -0.013970 25.561252 -0.008066 7.736205 0.124314 6 Cu 15.054125 8.691503 11.508274 0.792217 73.572430 0.99745718E+03 0.27041552E+05 15.212938 10.917669 1.027784 2.223078 0.997069 42.792240 106.795345 0.504164 0.448123 -1.115155 0.007421 0.004280 0.012123 0.014844 0.037108 0.086157 0.016235 -0.051912 0.155333 -0.106397 -0.003877 0.110275 20.997733 29.696669 -1.180825 -3.382070 9.711457 5.595413 23.585073 0.124319 7 Cu 20.391975 20.152628 13.075009 0.792223 73.588394 0.99765526E+03 0.27048526E+05 15.215672 10.919172 1.027734 2.223067 0.997068 42.793731 106.805612 0.504096 0.448157 -1.115123 0.007421 -0.012853 -0.000001 0.014842 -0.052571 0.022737 0.013127 -0.060704 -0.297457 -0.106388 -0.003891 0.110279 21.002144 13.687866 -5.663793 -6.552144 20.227872 -3.782912 29.090695 0.124298 8 Cu 32.986525 19.044779 14.641743 0.792217 73.572410 0.99745639E+03 0.27041523E+05 15.212930 10.917661 1.027789 2.223079 0.997069 42.792243 106.795320 0.504165 0.448122 -1.115155 -0.007418 -0.004289 -0.012121 0.014844 -0.003924 0.057139 0.066496 0.090228 0.155338 -0.106397 -0.003880 0.110276 20.997724 13.685114 8.063405 3.154739 25.722950 -5.726691 23.585109 0.124315 9 Cu 17.932400 9.245427 13.075009 0.792215 73.572581 0.99745922E+03 0.27041622E+05 15.212959 10.917681 1.027781 2.223076 0.997069 42.792282 106.795493 0.504164 0.448123 -1.115155 -0.014844 0.000005 -0.000004 0.014844 -0.000006 -0.000000 -0.026266 0.121390 -0.297471 -0.106398 -0.003876 0.110274 20.997765 23.492250 -0.000016 -0.000178 10.416117 7.564184 29.084927 0.124318 10 Cu 21.351400 17.383006 14.641743 0.792222 73.588309 0.99765400E+03 0.27048486E+05 15.215670 10.919172 1.027719 2.223063 0.997068 42.793680 106.805503 0.504095 0.448158 -1.115122 -0.000001 0.008572 -0.012120 0.014845 0.041034 0.029015 -0.082728 -0.038328 0.155325 -0.106394 -0.003878 0.110272 21.002136 15.733327 -9.246300 -6.538135 23.682755 0.130756 23.590326 0.124297 11 Cu 14.094700 15.409046 4.358336 0.792216 73.572564 0.99745877E+03 0.27041606E+05 15.212954 10.917677 1.027781 2.223076 0.997069 42.792276 106.795464 0.504164 0.448123 -1.115155 0.014844 -0.000001 -0.000005 0.014844 -0.000001 -0.000005 0.007239 0.216157 -0.013172 -0.106397 -0.003877 0.110274 20.997759 23.492258 -0.000116 0.000045 31.764979 0.016214 7.736039 0.124317 12 Cu 32.027100 19.598704 11.508274 0.792217 73.574805 0.99748874E+03 0.27042659E+05 15.213350 10.917913 1.027762 2.223070 0.997069 42.792503 106.796992 0.504153 0.448128 -1.115150 0.000001 -0.008570 0.012122 0.014846 -0.041036 -0.029017 -0.082735 -0.038335 0.155340 -0.106402 -0.003881 0.110283 20.998373 15.730843 9.244581 6.536891 23.678472 0.131011 23.585805 0.124313 13 Cu 20.391975 6.717543 5.925071 0.792224 73.588072 0.99765046E+03 0.27048363E+05 15.215633 10.919148 1.027722 2.223064 0.997068 42.793628 106.805282 0.504096 0.448157 -1.115123 0.007422 -0.004284 -0.012121 0.014844 0.003919 -0.057138 0.066493 0.090237 0.155324 -0.106394 -0.003879 0.110273 21.002085 13.687840 -8.065354 -3.155808 25.728191 -5.727544 23.590224 0.124315 14 Cu 25.729825 7.583654 13.075009 0.792221 73.572024 0.99745076E+03 0.27041329E+05 15.212874 10.917626 1.027801 2.223083 0.997069 42.792150 106.794962 0.504166 0.448122 -1.115156 0.007423 0.012853 -0.000006 0.014843 0.093599 0.006266 -0.003624 -0.108085 -0.013191 -0.106396 -0.003883 0.110279 20.997642 29.696490 -3.582268 0.014064 25.560432 -0.008066 7.736003 0.124306 15 Cu 27.648675 14.855121 2.791602 0.792217 73.574699 0.99748727E+03 0.27042607E+05 15.213328 10.917899 1.027771 2.223073 0.997069 42.792510 106.796947 0.504154 0.448128 -1.115150 -0.007424 0.004285 0.012120 0.014845 -0.037117 -0.086160 0.016241 -0.051905 0.155346 -0.106400 -0.003885 0.110286 20.998342 29.697537 1.180875 3.381929 9.711701 5.595610 23.585789 0.124315 16 Cu 11.635125 7.825391 4.358336 0.792219 73.572034 0.99745119E+03 0.27041343E+05 15.212873 10.917628 1.027793 2.223081 0.997069 42.792167 106.795003 0.504166 0.448122 -1.115156 -0.007417 -0.012858 -0.000001 0.014843 0.052564 -0.022746 0.013133 -0.060708 -0.297470 -0.106397 -0.003879 0.110277 20.997638 13.685070 5.662089 6.550671 20.223086 -3.782180 29.084759 0.124317 17 Cu 25.729825 10.907200 13.075009 0.792217 73.574672 0.99748711E+03 0.27042601E+05 15.213323 10.917897 1.027761 2.223070 0.997069 42.792502 106.796915 0.504154 0.448128 -1.115150 0.007422 -0.012859 -0.000000 0.014847 -0.093604 -0.006275 -0.003623 -0.108084 -0.013172 -0.106404 -0.003876 0.110280 20.998331 29.697552 3.582089 -0.013970 25.561238 -0.008066 7.736202 0.124302 18 Cu 27.648675 15.962970 5.925071 0.792217 73.572273 0.99745462E+03 0.27041465E+05 15.212919 10.917657 1.027780 2.223077 0.997069 42.792190 106.795184 0.504164 0.448123 -1.115155 -0.007421 -0.004280 -0.012123 0.014845 0.037108 0.086157 0.016232 -0.051918 0.155329 -0.106400 -0.003873 0.110272 20.997707 29.696632 -1.180826 -3.382073 9.711445 5.595405 23.585042 0.124316 19 Cu 22.310825 4.501845 4.358336 0.792223 73.587997 0.99765001E+03 0.27048344E+05 15.215613 10.919139 1.027727 2.223066 0.997068 42.793656 106.805298 0.504097 0.448157 -1.115123 -0.007422 0.012855 0.000002 0.014843 -0.052565 0.022741 0.013129 -0.060697 -0.297465 -0.106392 -0.003883 0.110275 21.002048 13.687806 -5.663760 -6.552111 20.227776 -3.782893 29.090562 0.124318 20 Cu 9.716275 5.609694 2.791602 0.792217 73.572178 0.99745325E+03 0.27041416E+05 15.212900 10.917645 1.027781 2.223077 0.997069 42.792186 106.795123 0.504165 0.448122 -1.115155 0.007419 0.004290 0.012122 0.014845 -0.003929 0.057136 0.066498 0.090234 0.155330 -0.106401 -0.003871 0.110272 20.997677 13.685083 8.063384 3.154726 25.722896 -5.726683 23.585052 0.124315 21 Cu 24.770400 15.409046 4.358336 0.792215 73.572574 0.99745908E+03 0.27041616E+05 15.212955 10.917678 1.027783 2.223077 0.997069 42.792292 106.795501 0.504164 0.448122 -1.115155 0.014843 -0.000005 0.000004 0.014843 -0.000006 -0.000000 -0.026265 0.121397 -0.297467 -0.106396 -0.003880 0.110276 20.997763 23.492240 -0.000016 -0.000180 10.416116 7.564186 29.084933 0.124318 22 Cu 21.351400 7.271467 2.791602 0.792223 73.587988 0.99764950E+03 0.27048327E+05 15.215613 10.919137 1.027727 2.223066 0.997068 42.793645 106.805268 0.504097 0.448157 -1.115123 0.000001 -0.008571 0.012119 0.014844 0.041032 0.029014 -0.082729 -0.038330 0.155329 -0.106392 -0.003882 0.110274 21.002051 15.733272 -9.246263 -6.538114 23.682656 0.130772 23.590225 0.124317 23 Cu 28.608100 9.245427 13.075009 0.792216 73.572454 0.99745698E+03 0.27041544E+05 15.212938 10.917666 1.027787 2.223078 0.997069 42.792248 106.795354 0.504164 0.448122 -1.115155 -0.014844 0.000002 0.000005 0.014844 -0.000001 -0.000005 0.007239 0.216160 -0.013180 -0.106397 -0.003880 0.110277 20.997738 23.492229 -0.000117 0.000044 31.764954 0.016213 7.736032 0.124306 24 Cu 10.675700 5.055769 5.925071 0.792216 73.574695 0.99748731E+03 0.27042607E+05 15.213326 10.917898 1.027770 2.223072 0.997069 42.792514 106.796947 0.504154 0.448128 -1.115150 -0.000001 0.008569 -0.012121 0.014845 -0.041033 -0.029015 -0.082737 -0.038338 0.155346 -0.106400 -0.003886 0.110286 20.998339 15.730823 9.244571 6.536881 23.678439 0.131022 23.585755 0.124315 25 H 23.941325 15.178526 11.216614 0.124437 1.166830 0.82546432E+01 0.81419900E+02 1.810710 1.666696 -1.088263 2.378531 0.996606 3.438178 9.549864 0.492071 1.261960 -0.713640 0.022607 -0.013553 -0.041014 0.048754 -0.007168 -0.010814 0.003784 0.001373 0.032120 -0.013712 -0.004460 0.018172 1.879379 1.581580 -0.094109 -0.428930 1.551851 -0.074363 2.504704 0.000098 26 H 15.618549 19.988614 4.424583 0.124435 1.166818 0.82545228E+01 0.81418204E+02 1.810677 1.666668 -1.088276 2.378523 0.996606 3.438147 9.549667 0.492084 1.261936 -0.713645 0.025663 0.041421 0.001602 0.048753 0.010183 0.001455 -0.000366 -0.010363 -0.040427 -0.013709 -0.004460 0.018170 1.879343 2.257163 0.517329 0.003434 2.032640 -0.005498 1.348226 0.000096 27 H 16.408551 10.834408 17.370585 0.124437 1.166806 0.82543966E+01 0.81416587E+02 1.810661 1.666653 -1.088219 2.378552 0.996607 3.438104 9.549502 0.492088 1.261932 -0.713646 -0.025663 0.015317 0.038519 0.048754 -0.004767 -0.009116 0.007695 0.012440 0.027992 -0.013710 -0.004461 0.018171 1.879329 2.257143 -0.175680 -0.486601 1.420806 0.210813 1.960037 0.000096 28 H 29.437175 15.634634 10.571580 0.124435 1.166839 0.82546971E+01 0.81420295E+02 1.810694 1.666682 -1.088280 2.378521 0.996606 3.438157 9.549694 0.492084 1.261931 -0.713647 -0.022607 -0.043185 0.000894 0.048753 0.012583 0.003153 -0.002320 -0.015889 -0.019671 -0.013710 -0.004460 0.018170 1.879363 1.581564 0.435762 -0.054253 2.352072 -0.357295 1.704452 0.000098 29 H 20.177073 13.461342 4.424583 0.124437 1.166804 0.82543833E+01 0.81416426E+02 1.810660 1.666652 -1.088221 2.378550 0.996607 3.438102 9.549496 0.492088 1.261933 -0.713646 0.023041 -0.042936 0.001601 0.048754 -0.009581 -0.001047 -0.001077 -0.012456 -0.040428 -0.013710 -0.004461 0.018171 1.879327 1.640732 -0.161447 -0.006478 2.649034 -0.000223 1.348216 0.000096 30 H 11.850027 8.658651 11.216614 0.124435 1.166840 0.82547023E+01 0.81420369E+02 1.810696 1.666683 -1.088280 2.378521 0.996606 3.438159 9.549705 0.492083 1.261932 -0.713646 -0.023040 -0.012802 -0.041013 0.048753 0.004178 0.008683 0.007472 0.011727 0.032116 -0.013710 -0.004460 0.018170 1.879365 1.640765 0.059925 0.150057 1.492637 0.408645 2.504691 0.000098 31 H 20.172803 22.161906 10.571580 0.124437 1.166828 0.82546230E+01 0.81419636E+02 1.810706 1.666693 -1.088258 2.378533 0.996606 3.438175 9.549846 0.492073 1.261959 -0.713640 -0.026097 0.041171 0.000894 0.048754 -0.013173 -0.003586 -0.001571 -0.013851 -0.019672 -0.013712 -0.004460 0.018172 1.879375 1.782074 -0.551524 -0.282297 2.151590 0.225627 1.704460 0.000097 32 H 33.205697 17.354283 17.370585 0.124435 1.166818 0.82545241E+01 0.81418204E+02 1.810675 1.666667 -1.088277 2.378522 0.996606 3.438145 9.549654 0.492085 1.261934 -0.713646 0.026096 0.014566 0.038518 0.048753 0.007770 0.011223 0.004046 0.002036 0.027984 -0.013710 -0.004460 0.018170 1.879342 1.782045 0.449988 0.425869 1.895931 0.315999 1.960048 0.000096 33 H 19.782072 8.430597 10.571580 0.124435 1.166819 0.82545335E+01 0.81418330E+02 1.810677 1.666668 -1.088275 2.378523 0.996606 3.438149 9.549671 0.492084 1.261935 -0.713645 0.048703 0.002015 0.000894 0.048753 0.000589 0.000433 0.003890 0.029738 -0.019672 -0.013710 -0.004460 0.018170 1.879343 2.536791 0.115758 0.336547 1.396799 0.131663 1.704439 0.000097 34 H 19.777802 18.038445 17.370585 0.124436 1.166825 0.82546011E+01 0.81419376E+02 1.810705 1.666692 -1.088262 2.378532 0.996606 3.438170 9.549833 0.492072 1.261960 -0.713640 -0.000434 -0.029884 0.038519 0.048754 -0.003004 -0.002109 -0.011744 -0.014479 0.027989 -0.013712 -0.004460 0.018172 1.879374 1.477779 -0.274309 0.060728 2.200249 -0.526829 1.960093 0.000097 35 H 12.245028 12.777181 4.424583 0.124435 1.166838 0.82546815E+01 0.81420096E+02 1.810692 1.666680 -1.088278 2.378522 0.996606 3.438154 9.549681 0.492084 1.261930 -0.713647 -0.048703 0.001514 0.001601 0.048753 -0.000604 -0.000411 0.001444 0.022819 -0.040430 -0.013710 -0.004460 0.018170 1.879361 2.536823 -0.355892 0.003046 1.753023 0.005722 1.348236 0.000097 36 H 33.600698 22.389960 11.216614 0.124437 1.166804 0.82543882E+01 0.81416489E+02 1.810661 1.666652 -1.088218 2.378552 0.996607 3.438103 9.549501 0.492087 1.261933 -0.713646 0.000433 0.026355 -0.041014 0.048754 0.002987 0.002129 -0.011257 -0.013103 0.032113 -0.013710 -0.004461 0.018171 1.879328 1.477747 0.034177 0.278860 1.655598 -0.334268 2.504640 0.000096 37 H 22.924998 14.591750 14.933403 0.124437 1.166830 0.82546425E+01 0.81419898E+02 1.810710 1.666696 -1.088266 2.378530 0.996606 3.438180 9.549872 0.492071 1.261961 -0.713640 0.000434 -0.026355 0.041014 0.048754 -0.002989 -0.002130 -0.011257 -0.013101 0.032120 -0.013712 -0.004460 0.018172 1.879379 1.477784 -0.034182 -0.278865 1.655648 -0.334281 2.504704 0.000098 38 H 12.245028 18.040911 4.292090 0.124435 1.166820 0.82545471E+01 0.81418519E+02 1.810681 1.666671 -1.088281 2.378521 0.996606 3.438152 9.549691 0.492083 1.261937 -0.713645 -0.048703 -0.001514 -0.001602 0.048753 0.000604 0.000411 0.001443 0.022819 -0.040427 -0.013709 -0.004460 0.018170 1.879347 2.536796 0.355887 -0.003045 1.753017 0.005723 1.348229 0.000096 39 H 30.453502 18.943264 8.779433 0.124437 1.166806 0.82544055E+01 0.81416721E+02 1.810664 1.666655 -1.088226 2.378549 0.996607 3.438109 9.549528 0.492086 1.261935 -0.713646 -0.000433 0.029883 -0.038519 0.048754 0.003003 0.002106 -0.011743 -0.014477 0.027992 -0.013710 -0.004462 0.018171 1.879332 1.477750 0.274306 -0.060731 2.200206 -0.526815 1.960040 0.000095 40 H 19.782072 10.060258 15.578437 0.124435 1.166840 0.82547070E+01 0.81420427E+02 1.810696 1.666683 -1.088284 2.378519 0.996606 3.438161 9.549711 0.492083 1.261931 -0.713646 0.048703 -0.002014 -0.000894 0.048753 -0.000589 -0.000433 0.003890 0.029739 -0.019671 -0.013710 -0.004460 0.018170 1.879365 2.536827 -0.115759 -0.336554 1.396812 0.131663 1.704455 0.000098 41 H 15.618549 10.829477 4.292090 0.124437 1.166805 0.82543967E+01 0.81416609E+02 1.810663 1.666654 -1.088225 2.378549 0.996607 3.438106 9.549517 0.492087 1.261935 -0.713646 0.025663 -0.041422 -0.001601 0.048754 -0.010184 -0.001456 -0.000368 -0.010366 -0.040427 -0.013710 -0.004462 0.018171 1.879331 2.257146 -0.517331 -0.003432 2.032628 -0.005499 1.348218 0.000096 42 H 34.617025 21.803183 14.933403 0.124436 1.166840 0.82547081E+01 0.81420447E+02 1.810696 1.666684 -1.088280 2.378521 0.996606 3.438161 9.549714 0.492083 1.261932 -0.713646 0.022607 0.013553 0.041013 0.048753 0.007166 0.010813 0.003783 0.001373 0.032116 -0.013710 -0.004460 0.018170 1.879365 1.581566 0.094103 0.428925 1.551838 -0.074371 2.504691 0.000098 43 H 18.761475 21.347075 15.578437 0.124436 1.166827 0.82546220E+01 0.81419657E+02 1.810709 1.666695 -1.088266 2.378530 0.996606 3.438176 9.549863 0.492071 1.261963 -0.713639 -0.022607 0.043186 -0.000893 0.048754 -0.012585 -0.003154 -0.002320 -0.015891 -0.019673 -0.013712 -0.004460 0.018172 1.879378 1.581580 -0.435768 0.054250 2.352090 -0.357291 1.704464 0.000098 44 H 16.408551 7.656447 8.779433 0.124435 1.166823 0.82545704E+01 0.81418813E+02 1.810683 1.666674 -1.088279 2.378521 0.996606 3.438158 9.549714 0.492082 1.261938 -0.713645 -0.025663 -0.015317 -0.038518 0.048753 0.004767 0.009116 0.007696 0.012440 0.027983 -0.013709 -0.004460 0.018170 1.879350 2.257173 0.175681 0.486600 1.420821 0.210815 1.960057 0.000096 45 H 30.848503 14.819804 15.578437 0.124435 1.166822 0.82545609E+01 0.81418674E+02 1.810681 1.666671 -1.088280 2.378521 0.996606 3.438154 9.549692 0.492084 1.261935 -0.713645 -0.026096 -0.041171 -0.000894 0.048753 0.013171 0.003585 -0.001570 -0.013849 -0.019672 -0.013709 -0.004461 0.018170 1.879347 1.782051 0.551511 0.282298 2.151548 0.225627 1.704443 0.000097 46 H 22.529997 19.627426 8.779433 0.124437 1.166828 0.82546318E+01 0.81419759E+02 1.810708 1.666695 -1.088265 2.378530 0.996606 3.438178 9.549862 0.492072 1.261960 -0.713640 0.026097 -0.014566 -0.038519 0.048754 -0.007772 -0.011225 0.004046 0.002036 0.027989 -0.013712 -0.004460 0.018172 1.879377 1.782076 -0.449994 -0.425883 1.895960 0.316006 1.960095 0.000097 47 H 20.177073 17.356749 4.292090 0.124435 1.166840 0.82547034E+01 0.81420386E+02 1.810696 1.666683 -1.088284 2.378519 0.996606 3.438160 9.549709 0.492083 1.261932 -0.713646 0.023040 0.042935 -0.001601 0.048753 0.009579 0.001045 -0.001077 -0.012456 -0.040430 -0.013710 -0.004460 0.018170 1.879364 1.640765 0.161448 0.006479 2.649089 -0.000223 1.348239 0.000097 48 H 11.850027 9.832204 14.933403 0.124437 1.166806 0.82544036E+01 0.81416697E+02 1.810664 1.666655 -1.088225 2.378550 0.996607 3.438107 9.549522 0.492086 1.261935 -0.713646 -0.023041 0.012802 0.041014 0.048754 -0.004180 -0.008684 0.007472 0.011725 0.032113 -0.013710 -0.004461 0.018171 1.879331 1.640736 -0.059923 -0.150053 1.492614 0.408636 2.504644 0.000097 49 H 18.761475 9.475947 6.216731 0.124437 1.166830 0.82546423E+01 0.81419885E+02 1.810709 1.666695 -1.088261 2.378532 0.996606 3.438179 9.549865 0.492072 1.261960 -0.713640 -0.022607 0.013553 0.041014 0.048754 -0.007168 -0.010814 0.003784 0.001372 0.032119 -0.013712 -0.004460 0.018172 1.879378 1.581580 -0.094109 -0.428930 1.551851 -0.074363 2.504703 0.000096 50 H 27.084251 4.665859 13.008762 0.124435 1.166817 0.82545151E+01 0.81418107E+02 1.810676 1.666667 -1.088275 2.378523 0.996606 3.438146 9.549662 0.492084 1.261936 -0.713645 -0.025663 -0.041421 -0.001602 0.048753 0.010183 0.001455 -0.000366 -0.010363 -0.040428 -0.013710 -0.004460 0.018170 1.879342 2.257161 0.517329 0.003434 2.032639 -0.005498 1.348225 0.000097 51 H 26.294249 13.820065 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0.78735467E+04 8.546862 6.310174 0.062860 2.013477 0.999700 27.583352 78.770699 0.643141 0.424983 -1.053204 -0.021627 0.024346 0.020016 0.038224 0.022501 -0.005230 0.043359 0.053374 -0.006653 -0.063693 0.022523 0.041170 10.296438 7.240122 -3.682643 -1.963542 11.832252 -1.900222 11.816939 0.000235 74 C 14.988683 19.304453 4.398433 -0.005241 30.195005 0.35134186E+03 0.78732471E+04 8.546650 6.310070 0.062908 2.013493 0.999700 27.582787 78.768032 0.643150 0.424981 -1.053208 -0.002288 -0.038153 -0.000492 0.038225 0.030754 0.000604 0.002894 -0.061070 0.122159 -0.063701 0.022515 0.041186 10.296125 13.613353 -0.824959 0.057137 13.006888 -0.062363 4.268133 0.000230 75 C 17.038417 10.581700 16.734268 -0.005241 30.194895 0.35134139E+03 0.78732272E+04 8.546590 6.310038 0.062916 2.013496 0.999700 27.582789 78.767777 0.643157 0.424977 -1.053212 0.002287 -0.013180 -0.035808 0.038225 -0.010830 -0.028801 -0.007350 -0.090039 0.035260 -0.063708 0.022523 0.041186 10.296019 13.613218 0.221079 0.796628 5.199869 2.697775 12.074968 0.000231 76 C 29.810825 16.466723 10.388530 -0.005242 30.195069 0.35134304E+03 0.78732836E+04 8.546660 6.310080 0.062900 2.013490 0.999700 27.582900 78.768524 0.643149 0.424981 -1.053208 0.021626 0.026988 0.016282 0.038225 -0.002581 -0.022966 0.026383 0.005365 -0.150713 -0.063698 0.022512 0.041185 10.296102 7.239855 3.078642 2.817269 10.624015 -1.473294 13.024438 0.000233 77 C 19.899505 14.348903 4.398433 -0.005241 30.194898 0.35134152E+03 0.78732306E+04 8.546591 6.310039 0.062925 2.013499 0.999700 27.582776 78.767735 0.643157 0.424977 -1.053212 -0.031898 0.021057 -0.000490 0.038225 -0.041827 0.002197 -0.001974 -0.022747 0.122159 -0.063708 0.022523 0.041185 10.296021 13.872617 0.675006 -0.082563 12.747332 -0.018274 4.268112 0.000230 78 C 12.127595 8.929850 12.062131 -0.005242 30.195057 0.35134301E+03 0.78732830E+04 8.546658 6.310080 0.062895 2.013489 0.999700 27.582898 78.768519 0.643149 0.424981 -1.053208 0.031897 0.006555 0.020018 0.038224 0.011859 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0.999700 27.582819 78.768153 0.643150 0.424981 -1.053208 -0.034186 0.005235 0.016282 0.038225 -0.001041 -0.011371 -0.033082 -0.007155 -0.150714 -0.063701 0.022516 0.041185 10.296138 12.444084 -0.073941 -0.132821 5.419732 3.176538 13.024596 0.000232 82 C 19.681721 18.710279 16.734268 -0.005243 30.195831 0.35135105E+03 0.78735237E+04 8.546847 6.310165 0.062866 2.013480 0.999700 27.583317 78.770533 0.643142 0.424983 -1.053205 0.010271 0.008571 -0.035807 0.038224 0.044391 0.020752 -0.021269 0.026255 0.035256 -0.063693 0.022524 0.041169 10.296417 7.494939 -3.753725 -2.734932 11.318666 -0.658898 12.075645 0.000234 83 C 13.152462 12.573781 4.398433 -0.005242 30.194996 0.35134236E+03 0.78732627E+04 8.546639 6.310069 0.062902 2.013491 0.999700 27.582866 78.768339 0.643151 0.424980 -1.053209 0.034185 0.017095 -0.000492 0.038225 0.011060 -0.002815 -0.000923 0.083802 0.122150 -0.063697 0.022513 0.041185 10.296073 12.444130 0.149768 0.025465 14.175955 0.080656 4.268135 0.000232 84 C 33.696779 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26.157634 0.41955476E+03 0.94793276E+04 6.894492 6.267209 0.478726 2.205848 0.997886 26.715978 68.074188 0.772194 0.351068 -1.145404 0.027204 -0.004837 -0.018914 0.033484 0.014756 0.034217 0.018336 -0.022829 0.039990 -0.040192 -0.007774 0.047966 7.345897 6.551519 0.031032 -0.067881 6.147742 1.738460 9.338431 0.029836 261 O 22.224672 16.855030 16.695915 -0.483686 26.157550 0.41955298E+03 0.94792770E+04 6.894477 6.267196 0.478727 2.205850 0.997886 26.715934 68.074035 0.772194 0.351068 -1.145404 0.009414 -0.009172 0.030797 0.033484 0.030266 -0.013360 0.003824 -0.010095 -0.101214 -0.040192 -0.007774 0.047966 7.345881 6.275547 1.450896 -0.311065 8.431261 -1.637796 7.330836 0.029841 262 O 31.153828 21.359403 10.325770 -0.483683 26.152568 0.41945416E+03 0.94765008E+04 6.893508 6.266354 0.478755 2.205858 0.997887 26.715408 68.071080 0.772264 0.351056 -1.145412 -0.009413 0.025980 -0.018914 0.033486 0.002500 -0.032989 0.020469 0.036963 0.039970 -0.040189 -0.007776 0.047966 7.344818 6.274723 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13.945113 10.187444 -0.331956 1.832916 0.999259 35.172422 101.032283 0.593649 0.360361 -1.137448 0.000000 0.000000 -0.000000 0.000001 0.036873 0.026073 -0.015061 -0.042568 0.063867 -0.063866 0.031927 0.031939 18.569884 12.763724 6.704353 4.740696 20.505231 -2.737155 22.440698 0.074274 269 O 21.351400 6.163618 4.358336 -0.715106 72.220185 0.10803947E+04 0.30936358E+05 13.949657 10.190076 -0.332140 1.832861 0.999258 35.176055 101.055254 0.593493 0.360416 -1.137382 0.000000 -0.000000 0.000000 0.000000 -0.036934 -0.026116 -0.015078 -0.042648 0.063973 -0.063972 0.031986 0.031986 18.576909 12.768213 -6.707300 -4.742776 20.513143 -2.738246 22.449369 0.074273 270 O 26.689250 9.245427 13.075009 -0.715088 72.192843 0.10799992E+04 0.30921563E+05 13.945119 10.187448 -0.331960 1.832915 0.999259 35.172413 101.032279 0.593649 0.360362 -1.137448 0.000000 -0.000001 -0.000000 0.000001 -0.000007 0.000006 0.000004 -0.000006 -0.191593 -0.063864 0.031929 0.031935 18.569894 24.376020 -0.000104 0.000039 24.376109 0.000022 6.957554 0.074284 271 O 26.689250 15.409046 4.358336 -0.715084 72.192409 0.10799924E+04 0.30921314E+05 13.945050 10.187405 -0.331952 1.832918 0.999259 35.172350 101.031933 0.593651 0.360361 -1.137449 -0.000000 -0.000000 -0.000001 0.000001 0.000004 -0.000006 0.030110 0.085147 0.063867 -0.063865 0.031927 0.031938 18.569792 24.375879 0.000004 -0.000103 8.892922 5.474108 22.440576 0.074286 272 O 10.675700 6.163618 4.358336 -0.715086 72.192481 0.10799937E+04 0.30921361E+05 13.945065 10.187416 -0.331956 1.832917 0.999259 35.172357 101.031991 0.593650 0.360361 -1.137448 0.000000 -0.000000 0.000001 0.000001 0.036871 0.026072 -0.015059 -0.042564 0.063865 -0.063863 0.031926 0.031936 18.569811 12.763677 6.704323 4.740675 20.505149 -2.737143 22.440607 0.074285 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.226336 The total net atomic charge of the unit cell is 0.000004 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 906960 The rms potential error without charges in kcal/mol is= 2.15122 The rms potential error with partial charges in kcal/mol is= 0.96391 The RRMSE value at monopole order= 0.44807 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.96135 The RRMSE value at monopole order with cloud penetration is= 0.44689 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.18389 The RRMSE value at dipole order= 0.08548 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.17770 The RRMSE value at dipole order with cloud penetration= 0.08261 ****************************************************** 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.