272 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.971900 0.000000 0.000000 }, { 0.000000 21.620000 0.000000 }, { 0.000000 -0.388247 14.039933 }] Er 4.322220 15.748358 10.198046 2.083926 Er 2.450295 15.838079 13.677282 2.066626 Er 9.308170 5.289271 10.861854 2.083926 Er 7.436245 5.199551 7.382618 2.066627 Er 5.649680 5.483395 3.841887 2.083926 Er 7.521605 5.393674 0.362651 2.066626 Er 0.663730 15.942482 3.178079 2.083926 Er 2.535655 16.032202 6.657315 2.066627 H 6.421904 11.284955 12.143138 0.114838 H 7.008251 9.177309 11.428505 0.115829 H 3.198986 8.051814 11.552057 0.114798 H 2.599674 10.144521 12.259669 0.109818 H 3.162089 12.165988 13.276161 0.155787 H 4.656877 12.483481 13.600483 0.166790 H 6.124741 7.033603 10.219667 0.157157 H 4.789504 6.469961 10.821980 0.156626 H 8.192913 19.305318 11.150515 0.106780 H 7.653433 21.228629 12.276517 0.108509 H 1.517723 0.610736 12.393049 0.105869 H 2.074155 20.281508 11.344266 0.109272 H 1.063005 18.542104 9.587870 0.157209 H 9.728586 17.861571 10.117176 0.158403 H 8.227815 1.543941 13.437620 0.165469 H 9.708642 1.688450 13.919190 0.167822 H 5.840542 11.279539 4.989792 0.106243 H 5.054756 12.044368 8.839542 0.122776 H 6.348112 13.451606 5.798492 0.150333 H 7.015232 13.287114 7.212314 0.148283 H 4.488352 20.851932 11.825836 0.106812 H 5.948238 19.969733 1.274826 0.106324 H 5.685977 18.788141 11.870763 0.162000 H 6.422901 18.328360 13.173669 0.164378 H 1.435954 9.752674 8.916761 0.114838 H 2.022301 11.860321 9.631394 0.115829 H 8.184936 12.985815 9.507843 0.114798 H 7.585624 10.893109 8.800230 0.109819 H 8.148039 8.871642 7.783739 0.155787 H 9.642827 8.554148 7.459416 0.166790 H 1.138791 14.004026 10.840232 0.157156 H 9.775454 14.567668 10.237919 0.156625 H 3.206963 1.732311 9.909385 0.106780 H 2.667483 -0.190999 8.783382 0.108509 H 6.503673 20.426893 8.666851 0.105869 H 7.060105 0.756121 9.715634 0.109272 H 6.048955 2.495525 11.472029 0.157209 H 4.742636 3.176058 10.942724 0.158402 H 3.241865 19.493689 7.622280 0.165469 H 4.722692 19.349180 7.140710 0.167822 H 0.854592 10.146337 2.030174 0.106244 H 0.068806 8.993262 12.220358 0.122776 H 1.362162 7.974271 1.221474 0.150334 H 2.029282 7.750516 13.847586 0.148283 H 9.474302 0.185698 9.234064 0.106812 H 0.962288 1.456143 5.745141 0.106324 H 0.700027 2.249488 9.189136 0.162000 H 1.436951 2.709270 7.886230 0.164378 H 3.549996 9.946798 1.896795 0.114838 H 2.963649 12.054444 2.611428 0.115830 H 6.772914 13.179939 2.487876 0.114798 H 7.372226 11.087232 1.780264 0.109819 H 6.809811 9.065765 0.763772 0.155787 H 5.315023 8.748272 0.439450 0.166790 H 3.847159 14.198150 3.820266 0.157157 H 5.182396 14.761792 3.217953 0.156625 H 1.778987 1.926435 2.889418 0.106780 H 2.318467 0.003124 1.763416 0.108510 H 8.454177 20.621017 1.646884 0.105870 H 7.897745 0.950245 2.695667 0.109272 H 8.908895 2.689649 4.452063 0.157209 H 0.243314 3.370182 3.922757 0.158403 H 1.744085 19.687812 0.602313 0.165469 H 0.263258 19.543303 0.120743 0.167822 H 4.131358 9.952214 9.050141 0.106243 H 4.917144 9.187385 5.200391 0.122775 H 3.623788 7.780147 8.241441 0.150333 H 2.956668 7.944639 6.827619 0.148283 H 5.483548 0.379821 2.214097 0.106811 H 4.023662 1.262020 12.765107 0.106325 H 4.285923 2.443612 2.169170 0.162000 H 3.548999 2.903393 0.866264 0.164378 H 8.535946 11.479079 5.123172 0.114839 H 7.949599 9.371432 4.408539 0.115830 H 1.786964 8.245938 4.532090 0.114798 H 2.386276 10.338644 5.239703 0.109818 H 1.823861 12.360111 6.256194 0.155787 H 0.329073 12.677605 6.580517 0.166790 H 8.833109 7.227727 3.199701 0.157156 H 0.196446 6.664085 3.802014 0.156626 H 6.764937 19.499442 4.130548 0.106780 H 7.304417 21.422752 5.256551 0.108510 H 3.468227 0.804860 5.373082 0.105870 H 2.911795 20.475632 4.324299 0.109272 H 3.922945 18.736228 2.567904 0.157209 H 5.229264 18.055695 3.097209 0.158402 H 6.730035 1.738064 6.417653 0.165469 H 5.249208 1.882573 6.899223 0.167822 H 9.117308 11.085416 12.009759 0.106243 H 9.903094 12.238491 1.819575 0.122775 H 8.609738 13.257482 12.818459 0.150334 H 7.942618 13.481237 0.192347 0.148283 H 0.497598 21.046055 4.805869 0.106811 H 9.009612 19.775610 8.294792 0.106324 H 9.271873 18.982265 4.850797 0.162000 H 8.534949 18.522483 6.153703 0.164378 C 4.452453 10.934726 12.298981 0.158604 C 5.766750 10.635098 12.032223 -0.148150 C 6.114769 9.369276 11.601197 -0.156217 C 5.173422 8.390419 11.425697 0.162294 C 3.854139 8.701361 11.674204 -0.169040 C 3.496148 9.952166 12.101018 -0.155714 C 4.042608 12.267701 12.881639 -0.417916 C 3.999729 13.415365 11.956407 0.750163 C 5.581272 6.994138 11.021347 -0.413551 C 6.351103 6.332745 12.109442 0.725330 C 0.208413 19.572060 11.121031 0.155013 C 8.870005 19.890601 11.407446 -0.166505 C 8.542927 21.057207 12.064514 -0.162196 C 9.504218 0.344344 12.409897 0.160268 C 0.843623 0.021013 12.140330 -0.151240 C 1.179676 20.471468 11.511341 -0.152093 C 0.572387 18.308020 10.390954 -0.421503 C 1.404044 17.345071 11.203867 0.759290 C 9.145229 1.617265 13.131549 -0.419350 C 9.278853 2.886519 12.343909 0.756503 C 5.529419 11.899741 6.876759 0.150943 C 5.491525 11.016883 5.809724 -0.166687 C 5.024840 11.474486 8.103849 -0.158888 C 6.170612 13.270085 6.733552 -0.411470 C 5.245219 14.324745 7.295149 0.773585 C 5.299068 20.000352 13.458680 0.155660 C 4.697762 21.002361 12.718775 -0.155645 C 5.565317 20.637061 0.753944 -0.158121 C 5.583267 18.668736 12.826883 -0.425244 C 4.506302 17.654255 13.079602 0.747306 C 9.438403 10.102904 8.760918 0.158604 C 0.780800 10.402531 9.027677 -0.148151 C 1.128819 11.668354 9.458703 -0.156217 C 0.187472 12.647211 9.634202 0.162292 C 8.840089 12.336269 9.385695 -0.169041 C 8.482098 11.085464 8.958881 -0.155714 C 9.028558 8.769928 8.178261 -0.417917 C 8.985679 7.622265 9.103493 0.750164 C 0.595322 14.043491 10.038552 -0.413547 C 1.365153 14.704885 8.950457 0.725329 C 5.194363 1.465570 9.938869 0.155013 C 3.884055 1.147028 9.652454 -0.166505 C 3.556977 -0.019578 8.995385 -0.162196 C 4.518268 20.693285 8.650003 0.160269 C 5.829573 21.016617 8.919569 -0.151240 C 6.165626 0.566161 9.548558 -0.152093 C 5.558337 2.729609 10.668945 -0.421502 C 6.389994 3.692559 9.856033 0.759289 C 4.159279 19.420365 7.928350 -0.419350 C 4.292903 18.151110 8.715990 0.756503 C 0.543469 9.526136 0.143207 0.150944 C 0.505575 10.408993 1.210242 -0.166688 C 0.038890 9.563144 12.956050 -0.158888 C 1.184662 8.155792 0.286415 -0.411472 C 0.259269 6.712885 13.764750 0.773585 C 0.313118 1.037277 7.601220 0.155659 C 9.683712 0.035268 8.341124 -0.155644 C 0.579367 0.788815 6.266022 -0.158120 C 0.597317 2.368894 8.233017 -0.425243 C 9.492252 3.383374 7.980298 0.747307 C 5.519447 10.297027 1.740952 0.158604 C 4.205150 10.596655 2.007710 -0.148150 C 3.857131 11.862477 2.438736 -0.156217 C 4.798478 12.841334 2.614236 0.162293 C 6.117761 12.530392 2.365729 -0.169040 C 6.475752 11.279587 1.938915 -0.155715 C 5.929292 8.964052 1.158294 -0.417915 C 5.972171 7.816388 2.083526 0.750163 C 4.390628 14.237615 3.018586 -0.413548 C 3.620797 14.899008 1.930491 0.725329 C 9.763487 1.659693 2.918902 0.155014 C 1.101895 1.341152 2.632487 -0.166505 C 1.428973 0.174546 1.975419 -0.162196 C 0.467682 20.887409 1.630036 0.160269 C 9.128277 21.210740 1.899603 -0.151240 C 8.792224 0.760285 2.528592 -0.152094 C 9.399513 2.923733 3.648979 -0.421504 C 8.567856 3.886682 2.836066 0.759290 C 0.826671 19.614488 0.908384 -0.419350 C 0.693047 18.345234 1.696024 0.756503 C 4.442481 9.332012 7.163174 0.150943 C 4.480375 10.214870 8.230209 -0.166683 C 4.947060 9.757267 5.936084 -0.158883 C 3.801288 7.961668 7.306381 -0.411471 C 4.726681 6.907008 6.744784 0.773584 C 4.672832 1.231401 0.581253 0.155658 C 5.274138 0.229392 1.321158 -0.155639 C 4.406583 0.594692 13.285989 -0.158115 C 4.388633 2.563017 1.213050 -0.425243 C 5.465598 3.577498 0.960331 0.747306 C 0.533497 11.128849 5.279015 0.158604 C 9.191100 10.829222 5.012256 -0.148151 C 8.843081 9.563399 4.581230 -0.156217 C 9.784428 8.584542 4.405731 0.162293 C 1.131811 8.895484 4.654238 -0.169041 C 1.489802 10.146289 5.081052 -0.155714 C 0.943342 12.461825 5.861672 -0.417915 C 0.986221 13.609488 4.936440 0.750163 C 9.376578 7.188262 4.001381 -0.413548 C 8.606747 6.526868 5.089476 0.725329 C 4.777537 19.766183 4.101064 0.155013 C 6.087845 20.084725 4.387479 -0.166505 C 6.414923 21.251331 5.044548 -0.162196 C 5.453632 0.538468 5.389930 0.160268 C 4.142327 0.215136 5.120364 -0.151241 C 3.806274 20.665592 4.491375 -0.152093 C 4.413563 18.502144 3.370988 -0.421502 C 3.581906 17.539194 4.183900 0.759289 C 5.812621 1.811388 6.111583 -0.419350 C 5.678997 3.080643 5.323943 0.756503 C 9.428431 11.705617 13.896726 0.150943 C 9.466325 10.822760 12.829691 -0.166683 C 9.933010 11.668609 1.083883 -0.158883 C 8.787238 13.075961 13.753518 -0.411471 C 9.712631 14.518868 0.275183 0.773585 C 9.658782 20.194476 6.438713 0.155659 C 0.288188 21.196485 5.698809 -0.155639 C 9.392533 20.442938 7.773911 -0.158115 C 9.374583 18.862859 5.806916 -0.425243 C 0.479648 17.848379 6.059635 0.747307 O 4.798478 13.560210 11.018539 -0.649795 O 3.147132 14.324882 12.137522 -0.767167 O 7.614543 6.362004 12.145946 -0.745571 O 5.729854 5.819622 13.073986 -0.649290 O 2.331430 16.778169 10.673157 -0.713617 O 1.065996 17.119924 12.387433 -0.675858 O 9.832293 2.946838 11.257218 -0.638486 O 8.776269 3.949607 12.835307 -0.790291 O 4.350740 14.728423 6.535589 -0.678043 O 5.447649 14.707547 8.463272 -0.713051 O 4.511288 16.580926 12.411301 -0.795155 O 3.656696 17.820479 13.948673 -0.617793 O 9.784428 7.477420 10.041360 -0.649795 O 8.133082 6.712747 8.922377 -0.767167 O 2.628593 14.675626 8.913953 -0.745571 O 0.743904 15.218007 7.985914 -0.649291 O 7.317380 4.259461 10.386742 -0.713617 O 6.051946 3.917706 8.672467 -0.675858 O 4.846343 18.090792 9.802681 -0.638486 O 3.790319 17.088023 8.224593 -0.790290 O 9.336690 6.697453 0.484378 -0.678042 O 0.461699 6.330083 12.596628 -0.713052 O 9.497238 4.456704 8.648599 -0.795155 O 8.642646 3.217151 7.111226 -0.617793 O 5.173422 7.671543 3.021394 -0.649795 O 6.824768 6.906871 1.902411 -0.767167 O 2.357357 14.869749 1.893987 -0.745571 O 4.242046 15.412131 0.965947 -0.649290 O 7.640470 4.453584 3.366776 -0.713617 O 8.905904 4.111829 1.652500 -0.675858 O 0.139607 18.284915 2.782715 -0.638486 O 1.195631 17.282146 1.204626 -0.790291 O 5.621160 6.503330 7.504344 -0.678042 O 4.524251 6.524206 5.576661 -0.713052 O 5.460612 4.650827 1.628632 -0.795155 O 6.315204 3.411274 0.091260 -0.617793 O 0.187472 13.754333 3.998573 -0.649795 O 1.838818 14.519006 5.117556 -0.767167 O 7.343307 6.556127 5.125980 -0.745571 O 9.227996 6.013746 6.054019 -0.649290 O 2.654520 16.972292 3.653191 -0.713617 O 3.919954 17.314047 5.367466 -0.675858 O 5.125557 3.140961 4.237252 -0.638486 O 6.181581 4.143730 5.815340 -0.790291 O 0.635210 14.534300 13.555555 -0.678042 O 9.510201 14.901670 1.443305 -0.713052 O 0.474662 16.775049 5.391334 -0.795156 O 1.329254 18.014602 6.928707 -0.617793 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 Er 4.322220 15.748358 10.198046 2.083926 94.213841 0.20294454E+04 0.62190629E+05 13.566475 12.099445 2.285916 2.501105 0.999866 67.342653 149.272407 0.738880 0.270511 -1.336746 0.004912 -0.012010 0.000413 0.012982 -0.002926 0.037739 0.012759 0.247839 -0.185850 -0.098591 -0.062686 0.161277 14.788207 10.796222 -1.086663 -0.753538 16.581128 0.488973 16.987270 0.000025 2 Er 2.450295 15.838079 13.677282 2.066626 120.454997 0.28435659E+04 0.94015080E+05 15.700198 14.162148 2.353807 2.529774 0.999873 67.558010 151.351387 0.700399 0.264500 -1.355574 -0.033857 -0.009803 -0.010229 0.036702 -0.008706 -0.008934 0.043315 -0.013077 0.197922 -0.047103 -0.037070 0.084173 17.200671 14.308366 -0.061969 -1.048863 18.762946 -0.289099 18.530701 0.000013 3 Er 9.308170 5.289271 10.861854 2.083926 94.213873 0.20294460E+04 0.62190650E+05 13.566478 12.099446 2.285915 2.501105 0.999866 67.342652 149.272408 0.738880 0.270511 -1.336746 0.004908 0.012009 -0.000412 0.012980 0.002926 -0.037739 0.012759 0.247839 -0.185851 -0.098590 -0.062687 0.161277 14.788211 10.796225 1.086662 0.753541 16.581128 0.488976 16.987280 0.000027 4 Er 7.436245 5.199551 7.382618 2.066627 120.454906 0.28435625E+04 0.94014937E+05 15.700190 14.162139 2.353807 2.529774 0.999873 67.557986 151.351302 0.700399 0.264500 -1.355574 -0.033854 0.009801 0.010227 0.036698 0.008706 0.008935 0.043315 -0.013076 0.197919 -0.047102 -0.037070 0.084172 17.200663 14.308356 0.061967 1.048864 18.762939 -0.289097 18.530696 0.000015 5 Er 5.649680 5.483395 3.841887 2.083926 94.213858 0.20294457E+04 0.62190638E+05 13.566478 12.099446 2.285915 2.501105 0.999866 67.342643 149.272388 0.738880 0.270511 -1.336746 -0.004908 0.012009 -0.000412 0.012980 -0.002926 0.037739 0.012759 0.247839 -0.185850 -0.098590 -0.062687 0.161277 14.788210 10.796224 -1.086664 -0.753539 16.581131 0.488974 16.987275 0.000026 6 Er 7.521605 5.393674 0.362651 2.066626 120.455078 0.28435683E+04 0.94015180E+05 15.700206 14.162154 2.353807 2.529774 0.999873 67.558025 151.351444 0.700399 0.264500 -1.355574 0.033857 0.009802 0.010227 0.036701 -0.008706 -0.008935 0.043315 -0.013077 0.197923 -0.047103 -0.037070 0.084173 17.200680 14.308374 -0.061970 -1.048864 18.762954 -0.289100 18.530712 0.000013 7 Er 0.663730 15.942482 3.178079 2.083926 94.213870 0.20294460E+04 0.62190649E+05 13.566478 12.099447 2.285915 2.501105 0.999866 67.342648 149.272400 0.738880 0.270511 -1.336746 -0.004912 -0.012009 0.000412 0.012982 0.002926 -0.037739 0.012759 0.247838 -0.185850 -0.098590 -0.062686 0.161277 14.788211 10.796225 1.086662 0.753539 16.581129 0.488975 16.987279 0.000024 8 Er 2.535655 16.032202 6.657315 2.066627 120.454954 0.28435640E+04 0.94014999E+05 15.700194 14.162143 2.353806 2.529774 0.999873 67.557991 151.351326 0.700399 0.264500 -1.355574 0.033855 -0.009799 -0.010226 0.036698 0.008706 0.008934 0.043315 -0.013077 0.197922 -0.047103 -0.037070 0.084173 17.200669 14.308359 0.061968 1.048864 18.762945 -0.289097 18.530701 0.000015 9 H 6.421904 11.284955 12.143138 0.114838 0.915658 0.66584750E+01 0.63009866E+02 1.606873 1.548256 -0.948402 2.431713 0.997842 3.522864 9.976624 0.479435 1.350026 -0.693143 0.023527 0.025976 0.002865 0.035164 0.004254 -0.002237 0.009562 -0.003445 -0.040802 -0.017732 0.004345 0.013386 1.615322 1.863102 0.337549 0.082699 1.645859 0.089263 1.337006 -0.000000 10 H 7.008251 9.177309 11.428505 0.115829 0.867089 0.62031655E+01 0.57762520E+02 1.559582 1.502064 -0.921462 2.446930 0.997977 3.484925 9.840844 0.482257 1.363938 -0.690272 0.034706 -0.009601 -0.008143 0.036918 -0.002766 -0.005929 0.008147 0.004517 -0.038653 -0.016959 0.003675 0.013284 1.578730 2.030484 -0.136597 -0.151870 1.383902 0.054743 1.321805 -0.000001 11 H 3.198986 8.051814 11.552057 0.114798 1.007389 0.73986323E+01 0.71406750E+02 1.674043 1.603000 -0.916114 2.444342 0.998608 3.466314 9.700456 0.487272 1.302408 -0.704063 -0.026599 -0.021623 -0.003353 0.034443 0.000798 -0.001904 0.006498 0.002395 -0.046599 -0.017461 0.008255 0.009206 1.684999 1.932599 0.335390 0.002899 1.726099 0.076757 1.396299 0.000001 12 H 2.599674 10.144521 12.259669 0.109818 0.937211 0.67087763E+01 0.63883653E+02 1.652456 1.567340 -1.175464 2.314276 0.996277 3.711513 10.695145 0.468431 1.373139 -0.687201 -0.030789 0.006297 0.003840 0.031660 -0.000449 -0.000016 0.008378 -0.009356 -0.038235 -0.015399 0.001680 0.013720 1.691855 2.301278 -0.148577 -0.190803 1.400049 0.036534 1.374237 -0.000001 13 H 3.162089 12.165988 13.276161 0.155787 0.853035 0.65263658E+01 0.61884271E+02 1.584747 1.571704 -1.057281 2.398837 0.995842 3.514936 10.195498 0.455089 1.419389 -0.679723 -0.024652 -0.006208 0.005088 0.025926 0.001141 -0.003010 0.000581 0.006832 -0.013006 -0.005363 -0.001178 0.006540 1.581131 1.843157 0.022368 -0.216987 1.424726 -0.008406 1.475511 -0.000002 14 H 4.656877 12.483481 13.600483 0.166790 0.901561 0.69148923E+01 0.66587038E+02 1.647242 1.618587 -1.232060 2.314529 0.993973 3.595476 10.542823 0.447696 1.420752 -0.678908 0.017426 -0.000372 0.014725 0.022818 0.002422 0.003395 0.001728 0.008629 -0.003982 -0.004624 -0.002615 0.007239 1.653780 1.620482 0.020856 0.361638 1.438006 0.108106 1.902851 0.000001 15 H 6.124741 7.033603 10.219667 0.157157 0.889148 0.65924418E+01 0.63131642E+02 1.667616 1.606938 -1.352224 2.253042 0.992982 3.760129 11.227589 0.435434 1.468869 -0.668980 0.014946 0.005386 -0.019927 0.025485 0.004841 -0.003707 -0.002923 0.000154 0.001591 -0.005184 -0.002486 0.007669 1.697846 1.619271 -0.046346 -0.387724 1.446893 0.020916 2.027373 0.000004 16 H 4.789504 6.469961 10.821980 0.156626 0.997158 0.77047759E+01 0.74877117E+02 1.664210 1.635163 -0.780027 2.527841 0.999274 3.267141 9.078558 0.484310 1.301348 -0.706482 -0.017772 -0.009320 -0.004057 0.020474 0.004521 0.002923 0.001919 0.000945 -0.013586 -0.005578 -0.002204 0.007782 1.663176 1.794187 0.212741 0.117710 1.726330 0.103288 1.469011 0.000004 17 H 8.192913 19.305318 11.150515 0.106780 1.014922 0.74608333E+01 0.71902374E+02 1.656718 1.589060 -0.827736 2.475566 0.999377 3.463710 9.574508 0.500755 1.269185 -0.711145 -0.025621 -0.018687 -0.008712 0.032886 0.002401 -0.000243 0.010641 0.002267 -0.034133 -0.016775 0.005863 0.010912 1.669280 1.979493 0.309022 0.088650 1.608011 0.123153 1.420336 0.000008 18 H 7.653433 21.228629 12.276517 0.108509 0.933039 0.66740760E+01 0.63475269E+02 1.648754 1.564338 -1.154274 2.324384 0.996187 3.705006 10.672253 0.468373 1.374995 -0.686922 -0.030338 0.006512 0.008726 0.032232 -0.002196 -0.002100 0.011579 -0.004827 -0.028840 -0.015554 0.001696 0.013858 1.689862 2.279801 -0.122425 -0.207958 1.381194 0.055031 1.408590 0.000008 19 H 1.517723 0.610736 12.393049 0.105869 0.993559 0.74171193E+01 0.71838615E+02 1.671461 1.614278 -0.971728 2.410812 0.997751 3.587352 10.152995 0.479988 1.317507 -0.699997 0.021832 0.021584 0.009344 0.032091 0.002691 -0.001920 0.012608 -0.005458 -0.035230 -0.018165 0.003313 0.014852 1.677197 1.975369 0.296110 0.159284 1.611671 0.140284 1.444549 0.000009 20 H 2.074155 20.281508 11.344266 0.109272 0.898889 0.64408656E+01 0.60452165E+02 1.585685 1.520721 -0.914460 2.439818 0.998261 3.538394 9.982661 0.484677 1.346436 -0.693538 0.032320 -0.008956 -0.005180 0.033935 -0.005678 -0.002622 0.011529 0.000785 -0.034480 -0.017350 0.001932 0.015419 1.613382 2.126465 -0.131427 -0.133954 1.359245 0.048491 1.354436 0.000008 21 H 1.063005 18.542104 9.587870 0.157209 0.840531 0.62157234E+01 0.58357188E+02 1.580697 1.541621 -1.098596 2.377176 0.995613 3.543419 10.303627 0.454997 1.433820 -0.676464 0.017035 0.006778 -0.017233 0.025162 0.003962 -0.007135 -0.002219 0.008411 -0.007760 -0.006747 -0.004379 0.011126 1.600293 1.477727 0.027591 -0.285448 1.415765 -0.138261 1.907386 0.000008 22 H 9.728586 17.861571 10.117176 0.158403 0.973174 0.75119913E+01 0.72366189E+02 1.620122 1.600629 -0.727073 2.549431 0.999677 3.219249 8.835800 0.497127 1.278962 -0.711282 -0.019276 -0.005703 -0.004522 0.020605 0.003918 0.001493 0.001879 0.005667 -0.011087 -0.004694 -0.002434 0.007128 1.614933 1.773844 0.168026 0.144123 1.623858 0.091931 1.447098 0.000007 23 H 8.227815 1.543941 13.437620 0.165469 0.836398 0.62917315E+01 0.59392824E+02 1.589626 1.562505 -1.166402 2.349565 0.995007 3.579439 10.518775 0.445901 1.455136 -0.672359 -0.024280 -0.005666 0.005038 0.025436 0.004198 -0.001368 -0.000140 0.002501 -0.013440 -0.004790 -0.001955 0.006745 1.597676 1.933540 -0.046354 -0.199753 1.411455 0.029332 1.448035 0.000007 24 H 9.708642 1.688450 13.919190 0.167822 0.982599 0.76354074E+01 0.75323390E+02 1.740265 1.697001 -1.337642 2.264747 0.993200 3.675269 10.885788 0.438980 1.414371 -0.680092 0.014007 -0.001230 0.016338 0.021555 0.001752 0.005102 -0.000302 0.005297 -0.008639 -0.005837 -0.001189 0.007026 1.757580 1.650776 -0.060485 0.375829 1.493085 0.009624 2.128878 0.000009 25 H 5.840542 11.279539 4.989792 0.106243 0.953476 0.69259592E+01 0.66644237E+02 1.684066 1.601911 -1.257164 2.274689 0.994148 3.832487 11.191873 0.458137 1.389403 -0.683484 0.011735 0.005176 -0.027712 0.030537 0.006254 -0.006014 0.005355 -0.012638 0.007033 -0.013730 0.004292 0.009438 1.711891 1.518646 0.080818 -0.278850 1.442066 -0.205929 2.174959 -0.000001 26 H 5.054756 12.044368 8.839542 0.122776 0.883321 0.63278659E+01 0.59576784E+02 1.612014 1.542528 -1.076218 2.373640 0.996614 3.633301 10.522325 0.461367 1.410068 -0.680429 0.001995 0.021891 0.028198 0.035754 0.008316 -0.004163 0.002771 -0.008997 0.007317 -0.012360 0.004111 0.008249 1.631140 1.364070 -0.004076 -0.031379 1.659665 0.351704 1.869685 0.000002 27 H 6.348112 13.451606 5.798492 0.150333 0.962011 0.71648433E+01 0.68396231E+02 1.619315 1.570853 -0.788257 2.516587 0.999422 3.273706 9.024314 0.496804 1.291504 -0.707621 -0.000779 0.002791 -0.021107 0.021305 0.001308 0.001107 -0.003165 -0.006377 0.009628 -0.005436 -0.000229 0.005665 1.629411 1.422393 -0.007269 -0.114681 1.424097 -0.110942 2.041743 0.000001 28 H 7.015232 13.287114 7.212314 0.148283 0.978598 0.72110968E+01 0.69361841E+02 1.669476 1.598087 -0.982998 2.419675 0.998068 3.440135 9.706751 0.479464 1.328100 -0.698508 0.015209 0.001428 0.013842 0.020615 0.002526 0.000610 -0.000307 0.003027 0.003148 -0.003540 0.001019 0.002521 1.702897 2.154555 -0.064302 0.363883 1.392292 -0.022153 1.561844 0.000000 29 H 4.488352 20.851932 11.825836 0.106812 0.959703 0.69765240E+01 0.67340785E+02 1.699898 1.614630 -1.295328 2.258298 0.993664 3.858991 11.335088 0.452824 1.401322 -0.681137 -0.008073 -0.006909 -0.031619 0.033357 -0.004899 0.004841 0.006114 -0.015057 0.010928 -0.013346 0.002448 0.010899 1.738309 1.471853 0.017207 0.207389 1.430094 0.072719 2.312980 0.000008 30 H 5.948238 19.969733 1.274826 0.106324 1.040085 0.77797052E+01 0.76079205E+02 1.711319 1.644140 -0.956976 2.420183 0.997587 3.566848 10.067518 0.480682 1.303004 -0.703558 0.010512 -0.025618 0.019111 0.033645 -0.008964 0.006038 -0.000182 -0.022239 0.001460 -0.016421 0.002010 0.014410 1.725755 1.560326 -0.164937 0.186741 1.771824 -0.330192 1.845116 0.000009 31 H 5.685977 18.788141 11.870763 0.162000 0.953597 0.70879081E+01 0.68687713E+02 1.707754 1.636120 -1.296548 2.281657 0.993986 3.663272 10.781726 0.446274 1.416262 -0.679330 -0.001058 0.008197 -0.023636 0.025040 0.000859 -0.001978 -0.003123 -0.003396 0.004867 -0.003359 -0.001607 0.004966 1.738188 1.497526 0.072190 -0.060183 1.469187 -0.059144 2.247850 0.000006 32 H 6.422901 18.328360 13.173669 0.164378 0.933418 0.69311215E+01 0.65232252E+02 1.556860 1.521913 -0.678347 2.574849 0.999960 3.097917 8.317251 0.519326 1.253162 -0.717197 0.018766 -0.003324 0.011458 0.022238 -0.004664 0.007363 -0.001452 0.002418 -0.007508 -0.008139 -0.001809 0.009948 1.563812 1.891517 -0.136816 0.182681 1.402930 -0.060005 1.396990 0.000007 33 H 1.435954 9.752674 8.916761 0.114838 0.915656 0.66584573E+01 0.63009657E+02 1.606871 1.548254 -0.948402 2.431714 0.997842 3.522859 9.976607 0.479436 1.350027 -0.693143 0.023527 -0.025976 -0.002865 0.035164 -0.004254 0.002237 0.009562 -0.003445 -0.040802 -0.017732 0.004345 0.013386 1.615320 1.863099 -0.337548 -0.082699 1.645857 0.089263 1.337005 -0.000000 34 H 2.022301 11.860321 9.631394 0.115829 0.867089 0.62031652E+01 0.57762515E+02 1.559581 1.502064 -0.921462 2.446930 0.997977 3.484925 9.840843 0.482257 1.363938 -0.690272 0.034706 0.009601 0.008143 0.036919 0.002766 0.005929 0.008147 0.004517 -0.038654 -0.016959 0.003675 0.013284 1.578730 2.030484 0.136597 0.151869 1.383901 0.054743 1.321805 -0.000000 35 H 8.184936 12.985815 9.507843 0.114798 1.007388 0.73986279E+01 0.71406702E+02 1.674043 1.603000 -0.916116 2.444341 0.998608 3.466314 9.700458 0.487272 1.302409 -0.704063 -0.026599 0.021623 0.003353 0.034443 -0.000798 0.001904 0.006498 0.002395 -0.046600 -0.017461 0.008255 0.009206 1.684999 1.932600 -0.335390 -0.002899 1.726098 0.076757 1.396299 0.000000 36 H 7.585624 10.893109 8.800230 0.109819 0.937211 0.67087715E+01 0.63883600E+02 1.652456 1.567340 -1.175465 2.314275 0.996277 3.711512 10.695144 0.468430 1.373139 -0.687201 -0.030789 -0.006297 -0.003840 0.031660 0.000449 0.000016 0.008378 -0.009356 -0.038235 -0.015399 0.001679 0.013720 1.691854 2.301277 0.148577 0.190803 1.400049 0.036534 1.374237 -0.000001 37 H 8.148039 8.871642 7.783739 0.155787 0.853035 0.65263641E+01 0.61884253E+02 1.584747 1.571704 -1.057283 2.398836 0.995842 3.514936 10.195499 0.455088 1.419389 -0.679723 -0.024652 0.006208 -0.005089 0.025926 -0.001141 0.003010 0.000581 0.006832 -0.013006 -0.005363 -0.001178 0.006540 1.581131 1.843157 -0.022368 0.216987 1.424727 -0.008406 1.475511 -0.000002 38 H 9.642827 8.554148 7.459416 0.166790 0.901561 0.69148961E+01 0.66587082E+02 1.647242 1.618588 -1.232060 2.314529 0.993973 3.595476 10.542823 0.447696 1.420752 -0.678908 0.017426 0.000372 -0.014725 0.022817 -0.002423 -0.003395 0.001728 0.008629 -0.003982 -0.004624 -0.002615 0.007239 1.653780 1.620482 -0.020856 -0.361638 1.438006 0.108107 1.902852 0.000000 39 H 1.138791 14.004026 10.840232 0.157156 0.889151 0.65924695E+01 0.63131972E+02 1.667620 1.606941 -1.352227 2.253040 0.992982 3.760137 11.227618 0.435434 1.468869 -0.668980 0.014947 -0.005386 0.019927 0.025485 -0.004841 0.003707 -0.002923 0.000154 0.001590 -0.005184 -0.002486 0.007669 1.697849 1.619275 0.046346 0.387726 1.446896 0.020916 2.027378 0.000004 40 H 9.775454 14.567668 10.237919 0.156625 0.997158 0.77047752E+01 0.74877101E+02 1.664210 1.635163 -0.780024 2.527843 0.999274 3.267140 9.078552 0.484310 1.301347 -0.706482 -0.017772 0.009320 0.004056 0.020474 -0.004521 -0.002923 0.001919 0.000946 -0.013586 -0.005579 -0.002204 0.007782 1.663175 1.794187 -0.212741 -0.117710 1.726329 0.103288 1.469010 0.000003 41 H 3.206963 1.732311 9.909385 0.106780 1.014920 0.74608187E+01 0.71902199E+02 1.656716 1.589059 -0.827733 2.475567 0.999377 3.463707 9.574498 0.500755 1.269185 -0.711145 -0.025621 0.018687 0.008712 0.032887 -0.002401 0.000243 0.010641 0.002267 -0.034133 -0.016775 0.005863 0.010912 1.669278 1.979491 -0.309021 -0.088650 1.608010 0.123153 1.420335 0.000008 42 H 2.667483 -0.190999 8.783382 0.108509 0.933039 0.66740684E+01 0.63475179E+02 1.648753 1.564337 -1.154272 2.324385 0.996187 3.705004 10.672246 0.468373 1.374995 -0.686922 -0.030338 -0.006512 -0.008726 0.032232 0.002196 0.002100 0.011579 -0.004827 -0.028840 -0.015554 0.001696 0.013858 1.689861 2.279800 0.122424 0.207958 1.381193 0.055031 1.408589 0.000008 43 H 6.503673 20.426893 8.666851 0.105869 0.993559 0.74171205E+01 0.71838636E+02 1.671462 1.614279 -0.971730 2.410811 0.997751 3.587352 10.152999 0.479988 1.317508 -0.699997 0.021832 -0.021585 -0.009345 0.032091 -0.002691 0.001920 0.012608 -0.005458 -0.035230 -0.018166 0.003313 0.014852 1.677197 1.975370 -0.296110 -0.159283 1.611672 0.140284 1.444550 0.000009 44 H 7.060105 0.756121 9.715634 0.109272 0.898889 0.64408688E+01 0.60452204E+02 1.585685 1.520721 -0.914461 2.439817 0.998261 3.538395 9.982665 0.484677 1.346437 -0.693538 0.032320 0.008956 0.005180 0.033936 0.005678 0.002622 0.011529 0.000785 -0.034480 -0.017350 0.001932 0.015419 1.613382 2.126465 0.131427 0.133955 1.359246 0.048492 1.354437 0.000008 45 H 6.048955 2.495525 11.472029 0.157209 0.840531 0.62157211E+01 0.58357165E+02 1.580697 1.541621 -1.098597 2.377175 0.995613 3.543419 10.303630 0.454997 1.433821 -0.676464 0.017035 -0.006778 0.017234 0.025162 -0.003962 0.007135 -0.002219 0.008411 -0.007759 -0.006747 -0.004379 0.011126 1.600293 1.477728 -0.027591 0.285448 1.415765 -0.138260 1.907387 0.000008 46 H 4.742636 3.176058 10.942724 0.158402 0.973176 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0.082959 13.332034 9.029760 -4.618648 -2.579050 18.376719 4.089733 12.589623 -0.000002 257 O 5.621160 6.503330 7.504344 -0.678042 40.232820 0.62907470E+03 0.15696036E+05 9.225854 7.753582 0.333711 2.142288 0.996574 28.831970 76.694151 0.684990 0.358372 -1.141833 -0.062795 0.031941 0.011587 0.071398 0.045827 0.021212 -0.041317 -0.003087 -0.046499 -0.072872 0.015060 0.057812 9.980735 11.091456 -4.167043 3.433667 9.301813 -1.868853 9.548935 -0.000011 258 O 4.524251 6.524206 5.576661 -0.713052 38.734558 0.61249963E+03 0.15221376E+05 9.028842 7.664163 0.339314 2.126610 0.996896 29.724065 79.600087 0.685335 0.359629 -1.137792 -0.014984 0.050035 0.063113 0.081923 0.061217 -0.022588 -0.034056 -0.055391 0.050991 -0.075692 -0.008026 0.083718 9.723467 7.072478 -1.114761 -0.426159 8.486944 3.568406 13.610978 -0.000012 259 O 5.460612 4.650827 1.628632 -0.795155 46.273930 0.74748353E+03 0.19538769E+05 10.204845 8.465111 -0.014882 1.982119 0.997879 31.986437 88.064669 0.651802 0.359497 -1.137050 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0.22587536E+05 10.953183 9.048224 -0.069619 1.974562 0.995783 31.626963 88.051666 0.623263 0.365479 -1.133402 0.009933 -0.084384 -0.032146 0.090844 0.003630 -0.059052 0.053116 0.050949 -0.155305 -0.103078 0.019730 0.083348 12.376932 10.933928 5.572230 1.519683 16.428293 2.161544 9.768576 -0.000010 263 O 7.343307 6.556127 5.125980 -0.745571 43.275408 0.82230849E+03 0.22015236E+05 9.808977 8.993900 -0.055933 1.981395 0.995152 31.546448 87.921736 0.620190 0.368886 -1.129654 0.039339 0.079950 0.006699 0.089356 -0.016615 -0.027416 0.049287 -0.005900 -0.210398 -0.092408 0.018816 0.073592 10.168663 13.894682 1.789713 -0.009543 8.217672 -0.067341 8.393636 -0.000018 264 O 9.227996 6.013746 6.054019 -0.649290 31.578405 0.54012772E+03 0.12974175E+05 7.790457 7.125396 0.653245 2.254307 0.996343 28.169756 73.548222 0.723386 0.352495 -1.146439 0.056529 0.019919 -0.019317 0.062972 -0.037813 0.062845 0.013364 -0.120729 0.093314 -0.114934 0.052972 0.061961 8.084560 6.136033 -0.422480 1.287027 7.789022 -3.011216 10.328625 -0.000010 265 O 2.654520 16.972292 3.653191 -0.713617 44.744236 0.75480632E+03 0.19771302E+05 10.005734 8.612879 0.042238 2.028459 0.995466 30.342131 83.527609 0.634474 0.368547 -1.130406 0.073196 0.037523 -0.011180 0.083009 -0.065158 -0.003978 0.049438 -0.025349 -0.135714 -0.078381 -0.022400 0.100781 10.851261 11.595568 4.182630 3.408370 10.642545 2.580916 10.315669 -0.000001 266 O 3.919954 17.314047 5.367466 -0.675858 36.556125 0.58711443E+03 0.14405897E+05 8.661548 7.470765 0.386683 2.162222 0.995729 28.669941 75.755372 0.700245 0.356483 -1.142751 0.057986 0.028196 -0.022825 0.068399 -0.067717 0.019012 0.012134 -0.021836 0.148747 -0.096794 0.042879 0.053915 9.384283 5.927345 0.672979 0.851066 7.721271 -2.366975 14.504234 0.000001 267 O 5.125557 3.140961 4.237252 -0.638486 33.551107 0.53035240E+03 0.12683876E+05 8.146950 7.069028 0.657391 2.254519 0.997725 28.009067 73.017092 0.724824 0.353335 -1.145527 0.008300 -0.079261 -0.001876 0.079717 -0.018469 -0.026385 0.018504 0.149767 0.178235 -0.108253 0.025048 0.083205 8.678836 6.554046 0.964175 2.731511 7.167688 -0.206793 12.314774 -0.000003 268 O 6.181581 4.143730 5.815340 -0.790291 55.111076 0.86393031E+03 0.23430450E+05 11.564221 9.202513 -0.205749 1.919900 0.996571 32.390783 91.032864 0.614382 0.367591 -1.129990 -0.028096 -0.076953 0.021692 0.084744 0.008311 -0.067565 0.041412 0.045532 -0.123362 -0.096013 0.013053 0.082959 13.332034 9.029762 4.618652 2.579050 18.376722 4.089732 12.589618 -0.000002 269 O 0.635210 14.534300 13.555555 -0.678042 40.232847 0.62907547E+03 0.15696060E+05 9.225859 7.753588 0.333709 2.142287 0.996574 28.831973 76.694171 0.684990 0.358372 -1.141833 -0.062794 -0.031942 -0.011586 0.071397 -0.045827 -0.021212 -0.041317 -0.003088 -0.046499 -0.072872 0.015060 0.057812 9.980741 11.091457 4.167045 -3.433667 9.301822 -1.868855 9.548942 -0.000012 270 O 9.510201 14.901670 1.443305 -0.713052 38.734523 0.61249881E+03 0.15221351E+05 9.028835 7.664158 0.339314 2.126610 0.996896 29.724060 79.600065 0.685336 0.359629 -1.137792 -0.014984 -0.050035 -0.063113 0.081922 -0.061217 0.022588 -0.034055 -0.055391 0.050992 -0.075693 -0.008025 0.083718 9.723460 7.072473 1.114761 0.426157 8.486939 3.568403 13.610967 -0.000012 271 O 0.474662 16.775049 5.391334 -0.795156 46.273975 0.74748465E+03 0.19538804E+05 10.204850 8.465116 -0.014882 1.982119 0.997879 31.986457 88.064728 0.651802 0.359497 -1.137050 -0.059871 0.025526 0.073133 0.097901 0.042566 -0.075729 -0.013982 -0.099189 -0.064976 -0.109560 0.015395 0.094165 11.416844 6.914126 -1.711476 -0.336825 15.671012 5.044189 11.665393 -0.000002 272 O 1.329254 18.014602 6.928707 -0.617793 34.173978 0.58539825E+03 0.14320781E+05 8.228944 7.452170 0.507460 2.219323 0.995997 27.664468 72.450633 0.703794 0.355750 -1.145934 -0.030359 0.051108 0.019506 0.062563 0.060200 0.007047 -0.032305 0.102918 0.116137 -0.105784 0.043056 0.062727 8.584359 8.736888 -0.639906 3.336615 7.426885 0.696869 9.589304 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000516 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= 7736 The rms potential error without charges in kcal/mol is= 8.21249 The rms potential error with partial charges in kcal/mol is= 1.49550 The RRMSE value at monopole order= 0.18210 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.47857 The RRMSE value at monopole order with cloud penetration is= 0.18004 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.85002 The RRMSE value at dipole order= 0.10350 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.82308 The RRMSE value at dipole order with cloud penetration= 0.10022 ****************************************************** 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.