324 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.756000 0.000000 0.000000 }, { -7.377900 17.423502 0.000000 }, { 0.000000 -6.394818 30.067489 }] Zn 9.247159 -0.823145 17.772592 0.465586 Zn 8.878613 7.111671 28.269453 0.470587 Zn -2.092661 1.119750 23.124605 0.438761 Zn 5.508874 2.374264 2.738848 0.464987 Zn 5.877538 10.309080 13.235709 0.471241 Zn 2.092731 4.317159 8.090861 0.439190 Zn 1.869226 8.654420 27.328641 0.464987 Zn 1.500562 0.719604 16.831780 0.471241 Zn 5.285369 6.711525 21.976628 0.439190 Zn -1.869059 11.851829 12.294897 0.465586 Zn -1.500513 3.917013 1.798036 0.470587 Zn 9.470761 9.908934 6.942884 0.438761 H 9.687346 1.418305 19.841536 0.089823 H 8.586556 2.353176 21.606498 0.117708 H 5.363832 0.092719 20.716500 0.124426 H 6.610706 -0.865462 19.044748 0.084600 H 6.246282 5.751885 27.974792 0.089523 H 5.090878 4.370898 26.570640 0.130299 H 8.368182 4.315691 24.192302 0.116463 H 9.402587 5.694695 25.638548 0.086066 H 0.438281 0.127528 22.027442 0.083835 H 2.707756 0.456526 22.102611 0.131233 H 2.124913 3.128918 25.037198 0.133330 H -0.165221 2.838641 24.763584 0.090628 H 11.136388 0.667134 25.683649 0.088256 H 10.664188 -1.032196 27.168983 0.138774 H 13.312875 -3.374367 25.139428 0.141283 H -1.106680 -1.551061 23.759330 0.076816 H 7.643612 0.325429 1.894252 0.092209 H 9.467452 0.228025 0.517161 0.132457 H 8.740001 -2.393371 29.390970 0.137144 H 6.837954 3.967201 0.631417 0.089211 H 8.130642 9.357439 26.603714 0.074490 H 6.688991 11.191930 26.465404 0.138343 H 5.372755 16.569268 0.084189 0.137162 H 6.838015 14.791497 0.054121 0.085287 H 5.068718 4.615714 4.807791 0.088865 H 6.169523 5.550585 6.572753 0.117822 H 9.392220 3.290128 5.682755 0.125415 H 8.145330 2.331947 4.011003 0.085101 H 8.509852 8.949294 12.941047 0.089000 H 9.665238 7.568307 11.536896 0.129143 H 6.387927 7.513100 9.158557 0.116401 H 5.353541 8.892104 10.604803 0.085567 H -0.438226 3.324937 6.993698 0.084169 H 12.048304 3.653935 7.068867 0.131015 H -2.124815 6.326327 10.003454 0.133688 H 0.165314 6.036050 9.729839 0.091302 H 3.619682 3.864543 10.649905 0.088439 H 4.091866 2.165213 12.135239 0.137699 H 1.443148 -0.176958 10.105683 0.141842 H 1.106720 1.646348 8.725585 0.075703 H 7.112396 -2.871980 16.927996 0.092862 H 5.288552 -2.969384 15.550905 0.132476 H 6.016043 0.804038 14.357226 0.137410 H 7.918093 0.769792 15.665162 0.088889 H 6.625530 12.554848 11.569970 0.075388 H -6.688798 14.389339 11.431659 0.139632 H -5.372564 13.371859 15.117933 0.139675 H 7.918155 11.594088 15.087866 0.083412 H 2.309382 6.412970 25.259698 0.088865 H 1.208577 5.478099 23.494736 0.117822 H -2.014120 7.738556 24.384734 0.125415 H -0.767230 8.696737 26.056486 0.085101 H -1.131752 2.079390 17.126442 0.089000 H -2.287138 3.460377 18.530593 0.129144 H 0.990173 3.515584 20.908932 0.116401 H 2.024559 2.136580 19.462686 0.085567 H 7.816326 7.703747 23.073791 0.084169 H -4.670204 7.374749 22.998622 0.131015 H 9.502915 4.702357 20.064035 0.133688 H 7.212786 4.992634 20.337650 0.091302 H 3.758418 7.164141 19.417584 0.088439 H 3.286234 8.863471 17.932250 0.137699 H 5.934952 11.205642 19.961806 0.141842 H 6.271380 9.382336 21.341904 0.075703 H 0.265704 13.900664 13.139493 0.092862 H 2.089548 13.998068 14.516584 0.132476 H 1.362057 10.224646 15.710263 0.137410 H -0.539993 10.258892 14.402327 0.088889 H 0.752570 -1.526164 18.497519 0.075388 H 14.066898 -3.360655 18.635830 0.139632 H 12.750664 -2.343175 14.949556 0.139675 H -0.540055 -0.565404 14.979623 0.083412 H -2.309246 9.610379 10.225953 0.089823 H -1.208456 8.675508 8.460991 0.117708 H 2.014268 10.935965 9.350989 0.124426 H 0.767394 11.894146 11.022741 0.084600 H 1.131818 5.276799 2.092697 0.089523 H 2.287222 6.657786 3.496849 0.130299 H -0.990082 6.712993 5.875187 0.116463 H -2.024487 5.333989 4.428941 0.086066 H 6.939819 10.901156 8.040047 0.083835 H 4.670344 10.572158 7.964878 0.131233 H 5.253187 7.899766 5.030291 0.133330 H 7.543321 8.190043 5.303905 0.090628 H -3.758288 10.361550 4.383840 0.088256 H -3.286088 12.060880 2.898506 0.138774 H -5.934775 14.403051 4.928061 0.141283 H 8.484780 12.579745 6.308159 0.076816 H -0.265512 10.703255 28.173237 0.092209 H -2.089352 10.800659 29.550328 0.132457 H -1.361901 13.422055 0.676519 0.137144 H 0.540146 7.061483 29.436072 0.089211 H -0.752542 1.671245 3.463775 0.074490 H 0.689109 -0.163246 3.602085 0.138343 H 2.005345 -5.540584 29.983300 0.137162 H 0.540085 -3.762813 30.013368 0.085287 C 8.803461 1.129325 20.036975 0.086497 C 8.154201 1.691482 21.080317 -0.149839 C 6.842391 1.295848 21.383998 0.061994 C 6.263949 0.361940 20.581196 -0.139356 C 7.010598 -0.182220 19.567922 0.100961 C 6.675679 5.446150 27.184017 0.102105 C 5.985092 4.615856 26.369188 -0.137715 C 6.612218 4.137526 25.226623 0.059834 C 7.913700 4.594828 24.977063 -0.150602 C 8.514275 5.413964 25.827973 0.086513 C 0.790954 0.769111 22.631799 0.077879 C 2.138178 0.946413 22.682914 -0.142385 C 2.672351 1.855734 23.584938 0.070951 C 1.800276 2.522599 24.381727 -0.144636 C 0.432394 2.323944 24.234396 0.103714 C 6.080986 1.888311 22.481462 0.373207 C 5.954094 3.239716 24.270477 0.372173 C 4.122867 2.121563 23.563891 0.363693 C 11.545125 -0.180667 25.557366 0.086259 C 11.276561 -1.177477 26.459390 -0.138749 C 11.922866 -2.410450 26.309053 0.075526 C 12.833309 -2.566176 25.271725 -0.150648 C 12.997106 -1.470358 24.444869 0.097472 C 7.864956 1.080441 1.359051 0.079997 C 8.950996 1.025317 0.553242 -0.149124 C 9.318426 -4.294081 29.857017 0.073634 C 8.523084 -3.164176 29.902118 -0.136893 C 7.409007 3.209742 0.637431 0.090291 C 7.553684 9.532452 27.337361 0.097615 C 6.714074 10.640142 27.241145 -0.147595 C 5.929058 10.886054 28.329588 0.066789 C 5.943810 10.033358 29.406004 -0.148484 C 6.812933 8.975353 29.366917 0.090606 C 11.723655 -3.477788 27.313307 0.373986 C 10.522514 -4.362727 29.000093 0.366803 C 12.389141 -5.348396 28.260433 0.371641 C 5.952601 4.326734 5.003230 0.088906 C 6.601870 4.888891 6.046572 -0.148872 C 7.913676 4.493257 6.350254 0.059477 C 8.492105 3.559349 5.547452 -0.141834 C 7.745447 3.015189 4.534177 0.101984 C 8.080450 8.643559 12.150272 0.101609 C 8.771025 7.813265 11.335443 -0.134689 C 8.143891 7.334935 10.192879 0.055882 C 6.842414 7.792237 9.943319 -0.147667 C 6.241851 8.611373 10.794229 0.086102 C -0.790890 3.966520 7.598054 0.076638 C -2.138111 4.143822 7.649169 -0.143045 C -2.672272 5.053143 8.551194 0.072236 C -1.800188 5.720008 9.347982 -0.145939 C -0.432308 5.521353 9.200652 0.103256 C 8.675091 5.085720 7.447717 0.371656 C 8.802002 6.437125 9.236733 0.369684 C 10.633215 5.318972 8.530147 0.366056 C 3.210936 3.016742 10.523621 0.085407 C 3.479490 2.019932 11.425646 -0.136022 C 2.833170 0.786959 11.275308 0.075045 C 1.922723 0.631233 10.237980 -0.151750 C 1.758937 1.727051 9.411124 0.099020 C 6.891060 -2.116968 16.392795 0.075498 C 5.805017 -2.172092 15.586986 -0.145614 C 5.437598 -1.096672 14.823272 0.069507 C 6.232953 0.033233 14.868373 -0.132798 C 7.347032 0.012333 15.671175 0.087619 C 7.202492 12.729861 12.303616 0.095849 C -6.713886 13.837551 12.207401 -0.148099 C -5.928864 14.083463 13.295844 0.065826 C -5.943623 13.230767 14.372260 -0.153385 C 7.943242 12.172762 14.333172 0.094931 C 3.032371 -0.280379 12.279563 0.374030 C 4.233507 -1.165318 13.966349 0.371445 C 2.366866 -2.150987 13.226688 0.371603 C 1.425499 6.701950 25.064259 0.088906 C 0.776230 6.139793 24.020917 -0.148872 C -0.535576 6.535427 23.717235 0.059477 C -1.114005 7.469335 24.520037 -0.141834 C -0.367347 8.013495 25.533312 0.101984 C -0.702350 2.385125 17.917217 0.101609 C -1.392925 3.215419 18.732046 -0.134689 C -0.765791 3.693749 19.874610 0.055882 C 0.535686 3.236447 20.124170 -0.147667 C 1.136249 2.417311 19.273260 0.086102 C 8.168990 7.062164 22.469435 0.076638 C 9.516211 6.884862 22.418320 -0.143045 C 10.050372 5.975541 21.516295 0.072236 C 9.178288 5.308676 20.719507 -0.145939 C 7.810408 5.507331 20.866837 0.103256 C -1.296991 5.942964 22.619772 0.371656 C -1.423902 4.591559 20.830756 0.369684 C -3.255115 5.709712 21.537342 0.366056 C 4.167164 8.011942 19.543868 0.085407 C 3.898610 9.008752 18.641843 -0.136022 C 4.544930 10.241725 18.792181 0.075045 C 5.455377 10.397451 19.829509 -0.151750 C 5.619163 9.301633 20.656365 0.099020 C 0.487040 13.145652 13.674694 0.075498 C 1.573083 13.200776 14.480503 -0.145614 C 1.940502 12.125356 15.244217 0.069507 C 1.145147 10.995451 15.199116 -0.132798 C 0.031068 11.016351 14.396314 0.087619 C 0.175608 -1.701177 17.763873 0.095849 C 14.091986 -2.808867 17.860088 -0.148099 C 13.306964 -3.054779 16.771645 0.065826 C 13.321723 -2.202083 15.695229 -0.153385 C -0.565142 -1.144078 15.734317 0.094931 C 4.345729 11.309063 17.787926 0.374030 C 3.144593 12.194002 16.101140 0.371445 C 5.011234 13.179671 16.840801 0.371603 C -1.425361 9.899359 10.030514 0.086497 C -0.776101 9.337202 8.987172 -0.149839 C 0.535709 9.732836 8.683491 0.061994 C 1.114151 10.666744 9.486293 -0.139356 C 0.367502 11.210904 10.499567 0.100961 C 0.702421 5.582534 2.883472 0.102105 C 1.393008 6.412828 3.698301 -0.137715 C 0.765882 6.891158 4.840866 0.059834 C -0.535600 6.433856 5.090426 -0.150602 C -1.136175 5.614720 4.239516 0.086513 C 6.587146 10.259573 7.435690 0.077879 C 5.239922 10.082271 7.384575 -0.142385 C 4.705749 9.172950 6.482551 0.070951 C 5.577824 8.506085 5.685762 -0.144636 C 6.945706 8.704740 5.833093 0.103714 C 1.297114 9.140373 7.586027 0.373207 C 1.424006 7.788968 5.797012 0.372173 C 3.255233 8.907121 6.503598 0.363693 C -4.167025 11.209351 4.510123 0.086259 C -3.898461 12.206161 3.608099 -0.138749 C -4.544766 13.439134 3.758436 0.075526 C -5.455209 13.594860 4.795764 -0.150648 C -5.619006 12.499042 5.622620 0.097472 C -0.486856 9.948243 28.708438 0.079997 C -1.572896 10.003367 29.514247 -0.149124 C -1.940326 15.322765 0.210472 0.073634 C -1.144984 14.192860 0.165371 -0.136893 C -0.030907 7.818942 29.430058 0.090291 C -0.175584 1.496232 2.730128 0.097615 C 0.664026 0.388542 2.826344 -0.147596 C 1.449042 0.142630 1.737901 0.066789 C 1.434290 0.995326 0.661485 -0.148484 C 0.565167 2.053331 0.700572 0.090606 C -4.345555 14.506472 2.754182 0.373986 C -3.144414 15.391411 1.067396 0.366803 C -5.011041 16.377080 1.807056 0.371641 I 9.609260 -3.073792 18.905836 -0.452010 I 10.899691 0.712742 16.680541 -0.442186 I 8.774432 12.337516 0.405009 -0.458174 I -3.781737 7.915119 27.121476 -0.462296 I -3.427034 3.119757 23.894032 -0.428000 I 12.408642 0.107550 20.810611 -0.439575 I 5.146751 0.123617 3.872091 -0.451720 I 3.856357 3.910151 1.646796 -0.441965 I 5.981711 9.140107 15.438754 -0.458364 I 3.781894 11.112528 12.087732 -0.463029 I 3.427128 6.317166 8.860288 -0.428043 I 2.347410 3.304959 5.776867 -0.439951 I 2.231349 10.905067 26.195398 -0.451721 I 3.521743 7.118533 28.420693 -0.441965 I 1.396389 1.888577 14.628735 -0.458364 I 3.596206 -0.083844 17.979757 -0.463029 I 3.950972 4.711518 21.207201 -0.428043 I 5.030689 7.723725 24.290622 -0.439951 I -2.231160 14.102476 11.161653 -0.452010 I -3.521591 10.315942 13.386948 -0.442186 I -1.396332 -1.308832 29.662480 -0.458174 I 11.159837 3.113565 2.946013 -0.462296 I 10.805134 7.908927 6.173457 -0.428000 I -5.030542 10.921134 9.256878 -0.439575 N 8.248629 0.176883 19.267247 -0.163862 N 7.924039 5.862911 26.946484 -0.169611 N -0.056036 1.462234 23.398520 -0.166031 N 6.711073 2.764578 23.276747 -0.378630 N 4.637858 2.938884 24.483956 -0.383843 N 4.810492 1.494569 22.596019 -0.380594 N 12.359654 -0.348180 24.505004 -0.159833 N 7.082894 2.189725 1.419185 -0.177157 N 7.615656 8.707239 28.356649 -0.161286 N 10.625811 -3.366319 28.077021 -0.385716 N 11.370979 -5.329442 29.175687 -0.383209 N 12.585400 -4.464946 27.316314 -0.385943 N 6.507421 3.374292 4.233502 -0.164874 N 6.832095 9.060320 11.912739 -0.168785 N 0.056110 4.659643 8.364775 -0.164560 N 8.045015 5.961987 8.243002 -0.374432 N 10.118236 6.136293 9.450212 -0.385364 N 9.945580 4.691978 7.562274 -0.380729 N 2.396402 2.849229 9.471259 -0.161117 N 7.673134 -1.007684 16.452930 -0.176012 N 7.140513 11.904648 13.322904 -0.160725 N 4.130219 -0.168910 13.043277 -0.387880 N 3.385031 -2.132033 14.141943 -0.384203 N 2.170615 -1.267537 12.282569 -0.384592 N 0.870679 7.654392 25.833987 -0.164874 N 0.546005 1.968364 18.154750 -0.168785 N 7.321990 6.369041 21.702714 -0.164560 N -0.666915 5.066697 21.824487 -0.374432 N -2.740136 4.892391 20.617277 -0.385364 N -2.567480 6.336706 22.505215 -0.380729 N 4.981698 8.179455 20.596230 -0.161117 N -0.295034 12.036368 13.614559 -0.176012 N 0.237587 -0.875964 16.744585 -0.160725 N 3.247881 11.197594 17.024212 -0.387880 N 3.993069 13.160717 15.925546 -0.384203 N 5.207485 12.296221 17.784920 -0.384592 N -0.870529 10.851801 10.800242 -0.163862 N -0.545939 5.165773 3.121005 -0.169611 N 7.434136 9.566450 6.668969 -0.166031 N 0.667027 8.264106 6.790742 -0.378630 N 2.740242 8.089800 5.583533 -0.383843 N 2.567608 9.534115 7.471470 -0.380594 N -4.981554 11.376864 5.562485 -0.159833 N 0.295206 8.838959 28.648304 -0.177157 N -0.237556 2.321445 1.710840 -0.161286 N -3.247711 14.395003 1.990468 -0.385716 N -3.992879 16.358126 0.891802 -0.383209 N -5.207300 15.493630 2.751175 -0.385943 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 9.247159 -0.823145 17.772592 0.465586 131.729130 0.32043280E+04 0.11721469E+06 21.140043 18.474908 0.321476 1.857720 0.998552 59.329984 176.445974 0.419182 0.399447 -1.138735 0.027021 -0.002397 0.009955 0.028896 0.014372 0.023790 0.013106 0.009625 -0.004621 -0.022063 -0.013547 0.035610 24.538675 27.486614 -2.350846 1.391895 20.251083 5.588897 25.878326 0.000001 2 Zn 8.878613 7.111671 28.269453 0.470587 132.259881 0.31305818E+04 0.11390564E+06 21.157620 18.215592 0.321160 1.862800 0.998370 58.959981 175.144209 0.423539 0.397459 -1.139623 0.011313 -0.002687 -0.000662 0.011646 -0.001484 -0.012223 -0.002042 0.031348 -0.005488 -0.015574 -0.007114 0.022689 24.899429 23.825990 -0.717202 4.554926 26.033208 6.417079 24.839088 0.000001 3 Zn -2.092661 1.119750 23.124605 0.438761 135.479989 0.32928007E+04 0.12126277E+06 21.470489 18.663759 0.327785 1.854048 0.998605 60.112495 179.320357 0.419257 0.396702 -1.140805 -0.012949 0.004941 -0.003933 0.014406 -0.004457 -0.017476 0.011523 -0.000205 -0.046936 -0.026960 0.003656 0.023304 25.404218 26.012895 2.454587 -0.527733 25.937728 -6.916024 24.262030 -0.000001 4 Zn 5.508874 2.374264 2.738848 0.464987 131.865316 0.32087925E+04 0.11742892E+06 21.161132 18.493666 0.317672 1.856545 0.998599 59.373425 176.662874 0.418733 0.399701 -1.138456 -0.026119 -0.001912 0.010500 0.028215 -0.013277 -0.023418 0.013776 0.009344 -0.003836 -0.021910 -0.013076 0.034986 24.562574 27.514632 2.355170 -1.388635 20.271549 5.592465 25.901540 0.000001 5 Zn 5.877538 10.309080 13.235709 0.471241 132.326360 0.31328564E+04 0.11401832E+06 21.172683 18.228497 0.313332 1.860548 0.998398 58.971700 175.248247 0.423135 0.397734 -1.139334 -0.013335 -0.002777 -0.000805 0.013645 0.000229 0.012181 -0.002640 0.032929 -0.004219 -0.016460 -0.006762 0.023222 24.917547 23.841605 0.717069 -4.557533 26.051076 6.422308 24.859959 0.000001 6 Zn 2.092731 4.317159 8.090861 0.439190 135.396071 0.32897744E+04 0.12112210E+06 21.461252 18.654506 0.329876 1.854756 0.998567 60.088211 179.219670 0.419388 0.396673 -1.140839 0.014007 0.004473 -0.003625 0.015144 0.003799 0.017430 0.012714 0.000321 -0.047688 -0.027734 0.004248 0.023486 25.395751 26.000167 -2.457488 0.528805 25.929985 -6.919528 24.257100 -0.000001 7 Zn 1.869226 8.654420 27.328641 0.464987 131.865320 0.32087926E+04 0.11742893E+06 21.161132 18.493666 0.317672 1.856545 0.998599 59.373426 176.662876 0.418733 0.399701 -1.138456 0.026119 0.001912 -0.010500 0.028215 -0.013278 -0.023418 0.013777 0.009344 -0.003836 -0.021910 -0.013076 0.034986 24.562574 27.514632 2.355169 -1.388636 20.271549 5.592466 25.901541 0.000001 8 Zn 1.500562 0.719604 16.831780 0.471241 132.326357 0.31328563E+04 0.11401831E+06 21.172683 18.228497 0.313332 1.860548 0.998398 58.971699 175.248243 0.423135 0.397734 -1.139334 0.013335 0.002777 0.000805 0.013645 0.000229 0.012181 -0.002640 0.032929 -0.004219 -0.016460 -0.006762 0.023222 24.917547 23.841605 0.717069 -4.557533 26.051076 6.422308 24.859959 0.000001 9 Zn 5.285369 6.711525 21.976628 0.439190 135.396074 0.32897744E+04 0.12112210E+06 21.461252 18.654506 0.329876 1.854756 0.998567 60.088211 179.219669 0.419388 0.396673 -1.140839 -0.014007 -0.004473 0.003625 0.015144 0.003799 0.017430 0.012714 0.000321 -0.047688 -0.027734 0.004248 0.023486 25.395751 26.000169 -2.457490 0.528802 25.929985 -6.919528 24.257099 -0.000001 10 Zn -1.869059 11.851829 12.294897 0.465586 131.729126 0.32043279E+04 0.11721468E+06 21.140042 18.474907 0.321476 1.857720 0.998552 59.329983 176.445970 0.419182 0.399447 -1.138735 -0.027021 0.002397 -0.009955 0.028896 0.014372 0.023790 0.013106 0.009625 -0.004621 -0.022063 -0.013547 0.035610 24.538674 27.486614 -2.350846 1.391895 20.251083 5.588897 25.878326 0.000001 11 Zn -1.500513 3.917013 1.798036 0.470587 132.259882 0.31305818E+04 0.11390564E+06 21.157620 18.215592 0.321160 1.862800 0.998370 58.959981 175.144211 0.423539 0.397459 -1.139623 -0.011313 0.002687 0.000662 0.011646 -0.001484 -0.012223 -0.002042 0.031348 -0.005488 -0.015574 -0.007114 0.022689 24.899429 23.825991 -0.717202 4.554927 26.033208 6.417079 24.839089 0.000001 12 Zn 9.470761 9.908934 6.942884 0.438761 135.479988 0.32928006E+04 0.12126277E+06 21.470489 18.663759 0.327785 1.854048 0.998605 60.112494 179.320356 0.419257 0.396702 -1.140805 0.012949 -0.004941 0.003933 0.014406 -0.004457 -0.017476 0.011523 -0.000205 -0.046936 -0.026960 0.003656 0.023304 25.404218 26.012896 2.454587 -0.527733 25.937728 -6.916024 24.262030 -0.000001 13 H 9.687346 1.418305 19.841536 0.089823 1.332165 0.98254276E+01 0.10293408E+03 2.086833 1.892654 -1.463818 2.168789 0.991618 4.167106 12.598324 0.427638 1.367170 -0.687896 0.043322 0.016449 -0.003378 0.046463 0.011076 -0.003235 0.011840 0.001140 -0.027358 -0.019266 0.002041 0.017225 2.196791 3.085372 0.359923 -0.300593 1.760690 0.048484 1.744312 -0.000000 14 H 8.586556 2.353176 21.606498 0.117708 1.162675 0.86466140E+01 0.88227250E+02 1.938150 1.801179 -1.592159 2.116909 0.991248 4.150248 12.610982 0.426629 1.407015 -0.679170 0.019227 0.021223 0.016955 0.033280 0.010206 -0.002141 0.004246 0.005055 -0.018025 -0.011498 -0.002068 0.013565 2.012901 1.899638 0.335488 0.179194 2.185036 0.518410 1.954030 -0.000001 15 H 5.363832 0.092719 20.716500 0.124426 1.431059 0.10927580E+02 0.11618170E+03 2.106249 1.939602 -1.445290 2.188449 0.993693 3.866368 11.329327 0.446231 1.291018 -0.706126 -0.033920 -0.013739 0.002265 0.036667 0.011860 0.000545 -0.000017 0.000106 -0.021563 -0.008396 -0.007064 0.015460 2.180402 2.909355 0.221578 -0.262956 1.759948 0.157537 1.871904 -0.000000 16 H 6.610706 -0.865462 19.044748 0.084600 1.521005 0.11227930E+02 0.12068141E+03 2.239334 1.994797 -1.281660 2.258128 0.992838 4.009721 11.972994 0.428782 1.329012 -0.698152 -0.025196 -0.033607 -0.021368 0.047126 0.012228 -0.003201 0.010314 0.008970 -0.012360 -0.018496 0.002735 0.015761 2.419813 2.011838 0.365190 0.326869 2.533606 0.969858 2.713995 0.000000 17 H 6.246282 5.751885 27.974792 0.089523 1.382573 0.10262000E+02 0.10833019E+03 2.126322 1.925811 -1.393497 2.208168 0.991721 4.047005 12.152337 0.428116 1.355273 -0.691643 -0.026535 0.012186 0.037528 0.047549 0.008266 -0.012238 0.008505 0.008200 0.001132 -0.019466 0.004922 0.014545 2.249368 1.953722 -0.189715 -0.422512 2.005896 0.629472 2.788487 0.000000 18 H 5.090878 4.370898 26.570640 0.130299 1.442334 0.11178481E+02 0.11931092E+03 2.116006 1.964065 -1.393387 2.226647 0.992717 3.757771 10.967859 0.443454 1.294077 -0.706979 -0.035060 -0.008676 0.011472 0.037896 0.004783 -0.009510 -0.004208 0.012131 0.002067 -0.008394 -0.006542 0.014936 2.172661 2.823702 0.345353 -0.139382 1.831806 0.094646 1.862475 -0.000001 19 H 8.368182 4.315691 24.192302 0.116463 1.094496 0.81027254E+01 0.81506124E+02 1.876646 1.754826 -1.543990 2.138807 0.991318 4.133595 12.551647 0.427247 1.425175 -0.675663 0.020384 -0.007614 -0.027990 0.035453 0.002003 -0.009139 -0.001332 0.020166 0.015884 -0.012941 -0.002825 0.015766 1.946894 1.855077 -0.064370 -0.349597 1.703175 0.344612 2.282431 -0.000001 20 H 9.402587 5.694695 25.638548 0.086066 1.312909 0.98142973E+01 0.10289824E+03 2.073904 1.896914 -1.473805 2.161983 0.991445 4.208815 12.773927 0.424903 1.374887 -0.686195 0.040657 0.004971 -0.013780 0.043216 0.001607 -0.011669 0.005603 0.015139 0.019679 -0.014242 -0.003252 0.017493 2.164294 2.939883 0.425701 -0.178746 1.778896 0.061915 1.774105 -0.000000 21 H 0.438281 0.127528 22.027442 0.083835 1.573308 0.12009763E+02 0.13015281E+03 2.201385 1.998040 -1.399046 2.189937 0.994041 4.030352 11.749949 0.453400 1.246538 -0.715544 -0.006207 -0.032696 -0.031259 0.045658 -0.007112 -0.011012 0.015022 -0.004997 -0.008044 -0.016407 -0.006193 0.022600 2.323867 2.249707 0.572309 0.405797 2.399585 0.586487 2.322310 -0.000000 22 H 2.707756 0.456526 22.102611 0.131233 1.311187 0.98914688E+01 0.10204340E+03 1.956971 1.824133 -1.254396 2.286585 0.996246 3.595773 10.202841 0.470650 1.261489 -0.713951 0.018296 -0.021582 -0.023356 0.036688 -0.005336 0.000291 0.010808 -0.015576 -0.003470 -0.011218 -0.005003 0.016222 2.011425 2.324280 -0.234712 -0.367795 1.796111 0.322407 1.913884 -0.000001 23 H 2.124913 3.128918 25.037198 0.133330 1.222538 0.91570113E+01 0.92604730E+02 1.872715 1.761609 -1.036309 2.397077 0.997909 3.428694 9.613023 0.476574 1.270857 -0.713072 0.011765 0.024073 0.028621 0.039205 -0.000355 -0.002588 0.013132 -0.008088 0.020255 -0.010404 -0.006990 0.017394 1.908349 1.868224 0.214336 0.223979 1.951839 0.436078 1.904982 -0.000001 24 H -0.165221 2.838641 24.763584 0.090628 1.597350 0.12411404E+02 0.13517363E+03 2.221527 2.035569 -1.215422 2.288131 0.995228 3.828246 11.069591 0.449214 1.251936 -0.717112 -0.022148 0.026347 0.029679 0.045448 0.003232 0.000574 0.015921 -0.006165 0.019163 -0.013741 -0.005887 0.019628 2.305443 2.589045 -0.487928 -0.546644 2.218494 0.404928 2.108789 -0.000001 25 H 11.136388 0.667134 25.683649 0.088256 1.528861 0.11433184E+02 0.12199582E+03 2.140543 1.934943 -1.284022 2.247911 0.994644 3.874210 11.090062 0.467442 1.228006 -0.720547 -0.022859 0.036167 0.016606 0.045895 -0.007904 -0.018068 0.004977 0.005660 0.020966 -0.016430 -0.007781 0.024211 2.259627 1.918254 -0.602875 -0.043051 3.135773 -0.158259 1.724854 -0.000001 26 H 10.664188 -1.032196 27.168983 0.138774 1.209414 0.89859025E+01 0.89883633E+02 1.810737 1.706876 -1.151325 2.343929 0.996835 3.353403 9.161709 0.503632 1.215832 -0.725523 -0.027661 0.011823 0.029092 0.041848 -0.014835 -0.011682 0.006808 0.003840 -0.010430 -0.014481 -0.008834 0.023315 1.840456 1.787213 -0.042541 -0.464243 1.652734 -0.115253 2.081421 -0.000001 27 H 13.312875 -3.374367 25.139428 0.141283 1.136892 0.82309440E+01 0.80124193E+02 1.703750 1.608147 -1.024168 2.403942 0.998362 3.191897 8.456678 0.534021 1.178239 -0.735086 0.019349 -0.033672 -0.009095 0.039886 -0.009439 -0.013244 0.008123 -0.002478 -0.021867 -0.016642 -0.004491 0.021133 1.732522 1.511496 -0.317709 -0.082699 2.165490 -0.068542 1.520578 -0.000000 28 H -1.106680 -1.551061 23.759330 0.076816 1.552880 0.11661648E+02 0.12429677E+03 2.126385 1.927649 -1.159364 2.309162 0.995053 3.761368 10.550666 0.480927 1.194888 -0.729889 0.034854 -0.008153 -0.027813 0.045330 -0.012723 -0.015275 -0.001840 -0.004736 -0.037283 -0.023821 0.002191 0.021629 2.241220 2.277441 0.148016 -0.817746 1.846663 -0.224806 2.599556 -0.000001 29 H 7.643612 0.325429 1.894252 0.092209 1.602432 0.12667129E+02 0.13948147E+03 2.272107 2.089129 -1.303579 2.244324 0.994431 3.972863 11.774921 0.430511 1.292063 -0.707308 -0.000370 -0.042104 0.021103 0.047098 -0.014189 -0.001979 -0.003488 -0.021066 -0.041500 -0.016055 -0.008663 0.024718 2.352633 2.065775 0.485742 -0.387763 2.668958 -0.493884 2.323166 0.000001 30 H 9.467452 0.228025 0.517161 0.132457 1.248340 0.96605206E+01 0.99552961E+02 1.941177 1.842238 -1.084110 2.376151 0.997029 3.552513 10.234608 0.451159 1.317414 -0.702852 0.018827 -0.034552 0.001733 0.039386 -0.006274 -0.002370 -0.009879 -0.028214 -0.012636 -0.015514 -0.005448 0.020962 1.979801 2.078135 -0.362624 -0.198367 2.228142 0.136783 1.633127 0.000001 31 H 8.740001 -2.393371 29.390970 0.137144 1.165269 0.85281771E+01 0.84153962E+02 1.767134 1.664829 -0.977318 2.424568 0.998712 3.266153 8.847991 0.509300 1.218749 -0.725463 0.007042 0.035920 -0.018631 0.041073 -0.004903 0.001636 -0.011433 -0.023268 -0.034396 -0.015449 -0.006848 0.022297 1.796431 1.624626 0.155487 -0.265900 1.991523 -0.399094 1.773146 -0.000000 32 H 6.837954 3.967201 0.631417 0.089211 1.660702 0.12844135E+02 0.14157000E+03 2.310762 2.091621 -1.258623 2.265369 0.994934 3.926147 11.548132 0.435058 1.277299 -0.711107 -0.019336 0.039892 -0.006344 0.044783 0.001935 -0.007088 -0.013202 -0.027155 -0.004398 -0.016938 -0.005640 0.022578 2.411762 2.638889 -0.851051 -0.212971 2.719636 0.094400 1.876762 -0.000001 33 H 8.130642 9.357439 26.603714 0.074490 1.747502 0.13638118E+02 0.15297786E+03 2.398084 2.158847 -1.391604 2.194357 0.992480 4.160121 12.446094 0.426100 1.281506 -0.708733 0.022801 -0.003205 -0.039441 0.045670 -0.005485 -0.008153 -0.012023 -0.020558 0.044272 -0.022502 -0.000166 0.022668 2.542675 2.573972 -0.475860 -0.814047 2.171002 0.475819 2.883051 0.000001 34 H 6.688991 11.191930 26.465404 0.138343 1.256050 0.94699159E+01 0.96366159E+02 1.889833 1.779412 -1.118737 2.358158 0.997475 3.429455 9.576476 0.480053 1.253829 -0.717046 0.000257 0.018635 -0.035267 0.039889 0.000773 -0.009487 -0.011065 0.010119 0.045223 -0.016956 -0.005429 0.022386 1.920702 1.570767 -0.194482 0.027351 2.027625 -0.417326 2.163714 0.000001 35 H 5.372755 16.569268 0.084189 0.137162 1.312536 0.10234039E+02 0.10678954E+03 1.998091 1.891336 -1.107253 2.367984 0.997047 3.533470 10.179533 0.447819 1.310755 -0.705096 -0.024034 0.001719 0.033378 0.041166 -0.000606 -0.011740 -0.006491 -0.005220 0.049946 -0.016090 -0.006127 0.022217 2.038094 2.119403 -0.259245 -0.406654 1.779306 0.183487 2.215574 0.000001 36 H 6.838015 14.791497 0.054121 0.085287 1.600085 0.12722397E+02 0.14048215E+03 2.280430 2.101270 -1.287322 2.249559 0.994082 4.042332 12.064641 0.426214 1.301445 -0.704826 -0.005782 -0.022392 0.040097 0.046288 -0.004301 -0.013716 -0.000198 0.006035 0.047174 -0.015285 -0.007391 0.022675 2.355658 1.867062 -0.218767 0.222114 2.489163 -0.674543 2.710750 0.000001 37 H 5.068718 4.615714 4.807791 0.088865 1.338056 0.98765902E+01 0.10362697E+03 2.094734 1.898850 -1.478148 2.162461 0.991483 4.179231 12.653513 0.426417 1.369007 -0.687516 -0.043846 0.016473 -0.002961 0.046932 -0.010984 0.003329 0.011694 0.000750 -0.027196 -0.019105 0.002035 0.017070 2.205642 3.100538 -0.362435 0.302694 1.766414 0.048628 1.749972 -0.000000 38 H 6.169523 5.550585 6.572753 0.117822 1.164091 0.86603452E+01 0.88398682E+02 1.939152 1.802173 -1.590192 2.117283 0.991292 4.152827 12.619312 0.426684 1.406336 -0.679281 -0.019063 0.021320 0.016686 0.033111 -0.010220 0.002090 0.003984 0.005100 -0.019029 -0.011319 -0.002419 0.013738 2.013873 1.900640 -0.335627 -0.179240 2.186023 0.518628 1.954957 -0.000001 39 H 9.392220 3.290128 5.682755 0.125415 1.420573 0.10830888E+02 0.11487908E+03 2.094379 1.929800 -1.433019 2.194129 0.993798 3.853551 11.272203 0.447855 1.289413 -0.706463 0.033781 -0.013934 0.002792 0.036648 -0.011727 -0.000788 0.000200 -0.000068 -0.021270 -0.008325 -0.006969 0.015294 2.167643 2.889301 -0.219370 0.260411 1.751324 0.156237 1.862305 -0.000000 40 H 8.145330 2.331947 4.011003 0.085101 1.514761 0.11173225E+02 0.11995688E+03 2.234277 1.990742 -1.283580 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0.116401 1.098711 0.81442737E+01 0.82075130E+02 1.885417 1.762290 -1.571609 2.127291 0.991079 4.151729 12.641582 0.425024 1.429991 -0.674713 -0.020169 -0.007347 -0.027710 0.035052 -0.002234 0.009241 -0.001026 0.019799 0.016020 -0.012818 -0.002950 0.015768 1.956349 1.863848 0.065099 0.352671 1.710582 0.347420 2.294616 -0.000001 44 H 5.353541 8.892104 10.604803 0.085567 1.310114 0.97903921E+01 0.10256587E+03 2.069389 1.893511 -1.460945 2.166974 0.991561 4.203869 12.746052 0.425732 1.373305 -0.686521 -0.041071 0.005079 -0.014231 0.043762 -0.001719 0.011542 0.005428 0.015094 0.019468 -0.014116 -0.003176 0.017292 2.159231 2.931157 -0.423922 0.177690 1.775662 0.061863 1.770874 -0.000000 45 H -0.438226 3.324937 6.993698 0.084169 1.566440 0.11946246E+02 0.12927951E+03 2.194157 1.992109 -1.386865 2.195193 0.993970 4.021824 11.712732 0.454341 1.245736 -0.715734 0.006402 -0.032711 -0.031661 0.045972 0.007217 0.011258 0.014894 -0.004665 -0.007611 -0.016366 -0.006310 0.022676 2.315882 2.241907 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0.237587 -0.875964 16.744585 -0.160725 33.055356 0.47936088E+03 0.11438446E+05 8.862941 7.267099 -0.292302 1.956846 0.996735 27.160612 76.245478 0.621313 0.413134 -1.076556 -0.072377 -0.076871 0.001060 0.105587 -0.036010 0.006227 -0.000201 0.005694 0.094054 -0.051998 0.018722 0.033276 10.052482 8.698472 4.086429 1.791372 11.200963 0.346945 10.258011 0.000001 310 N 3.247881 11.197594 17.024212 -0.387880 46.893987 0.61051223E+03 0.15377667E+05 10.997292 8.030678 0.084488 2.023217 0.998167 30.322133 85.653278 0.613859 0.396133 -1.094877 0.088064 0.101723 -0.015986 0.135494 -0.120765 0.013595 0.025660 0.007919 0.252922 -0.166094 0.073910 0.092184 14.086014 13.269778 -2.948049 7.598153 11.947515 -6.371256 17.040749 0.000001 311 N 3.993069 13.160717 15.925546 -0.384203 45.691776 0.60587515E+03 0.15247580E+05 10.813547 8.017801 0.068966 2.019787 0.997782 30.256363 85.719600 0.611688 0.397886 -1.092538 0.015541 -0.090787 0.102393 0.137724 0.003282 -0.013716 0.124028 0.122374 -0.141620 -0.167104 0.076187 0.090917 13.655310 19.437439 6.580248 5.170931 11.631782 1.584967 9.896707 0.000001 312 N 5.207485 12.296221 17.784920 -0.384592 45.520539 0.56421301E+03 0.13965163E+05 10.777386 7.730906 0.058170 2.017805 0.998372 29.978093 84.558844 0.622952 0.397236 -1.091676 -0.111733 -0.005528 -0.076982 0.135798 -0.013520 -0.128933 0.002722 -0.141267 -0.036079 -0.170222 0.071696 0.098526 13.975698 9.270584 4.787001 -0.764856 21.613341 -7.115374 11.043170 0.000002 313 N -0.870529 10.851801 10.800242 -0.163862 36.887403 0.48875263E+03 0.11692560E+05 9.497439 7.294651 -0.218370 1.975280 0.997919 27.185176 75.845346 0.627097 0.408274 -1.082212 0.044852 -0.041904 -0.095143 0.113225 0.018045 0.034923 -0.016052 0.009534 -0.079473 -0.054027 0.014256 0.039771 11.299965 11.871494 1.205915 -1.144706 9.993100 5.595793 12.035301 0.000001 314 N -0.545939 5.165773 3.121005 -0.169611 37.102995 0.49728432E+03 0.11949971E+05 9.548237 7.357369 -0.226044 1.972698 0.997479 27.319281 76.426071 0.624414 0.408199 -1.082105 0.048829 0.074247 0.070063 0.113162 -0.024645 -0.033336 -0.018032 0.025623 -0.034921 -0.051795 0.008651 0.043145 11.430793 11.293692 2.054607 -0.264458 9.940866 5.518877 13.057822 0.000000 315 N 7.434136 9.566450 6.668969 -0.166031 33.254734 0.47939335E+03 0.11407441E+05 8.816322 7.219668 -0.245323 1.967813 0.997095 27.073968 75.205843 0.631301 0.407731 -1.083133 -0.112032 -0.013588 -0.002692 0.112885 -0.009925 -0.012733 0.005548 -0.078053 0.084391 -0.056041 0.020777 0.035265 10.032065 13.413467 1.983712 -0.580584 8.771285 2.578217 7.911443 -0.000000 316 N 0.667027 8.264106 6.790742 -0.378630 43.759933 0.56068302E+03 0.13787907E+05 10.394913 7.647661 0.282831 2.096058 0.998376 29.383309 81.292908 0.636728 0.391175 -1.101296 0.121528 0.040744 -0.021847 0.130024 -0.057419 0.033840 -0.000361 -0.219891 0.218377 -0.164957 0.072670 0.092286 12.920560 9.852691 0.678210 -0.608811 12.771898 8.297138 16.137092 -0.000002 317 N 2.740242 8.089800 5.583533 -0.383843 43.865366 0.55001630E+03 0.13431175E+05 10.321699 7.498330 0.361800 2.113446 0.999361 29.407678 80.494352 0.654309 0.383341 -1.109322 -0.081875 0.054856 0.102513 0.142202 0.044158 0.107999 -0.074802 -0.037593 -0.199343 -0.174488 0.080971 0.093517 13.232466 19.862517 6.494069 3.870803 10.304988 3.709102 9.529894 -0.000002 318 N 2.567608 9.534115 7.471470 -0.380594 44.250125 0.53957374E+03 0.13124904E+05 10.414288 7.450630 0.333679 2.111058 0.999217 29.140851 79.841360 0.652671 0.385804 -1.106558 -0.055205 -0.085157 -0.078840 0.128511 -0.074468 -0.048096 -0.105590 0.059280 -0.004157 -0.161813 0.065084 0.096729 13.406153 22.214499 -0.844556 -6.209745 7.649224 2.418006 10.354736 -0.000002 319 N -4.981554 11.376864 5.562485 -0.159833 34.603611 0.46546758E+03 0.10990101E+05 9.060448 7.096566 -0.175411 1.990773 0.998124 26.829855 74.135684 0.639375 0.405731 -1.084923 0.031404 0.079211 -0.067831 0.108911 -0.012389 0.000621 0.035075 0.043086 -0.014748 -0.049159 0.017241 0.031918 10.864424 7.891380 -0.480252 -3.194747 13.065056 -4.529324 11.636836 -0.000001 320 N 0.295206 8.838959 28.648304 -0.177157 35.248210 0.51262463E+03 0.12405999E+05 9.218015 7.483662 -0.289320 1.948946 0.996970 27.567751 77.261373 0.617751 0.409695 -1.081685 -0.095278 0.001613 0.064955 0.115324 -0.008664 0.026866 -0.005024 -0.075203 0.005018 -0.052252 0.012328 0.039924 10.618259 10.981098 -1.507232 -4.837831 10.351501 0.055231 10.522179 0.000001 321 N -0.237556 2.321445 1.710840 -0.161286 33.029451 0.47887938E+03 0.11422600E+05 8.851355 7.258134 -0.281120 1.960374 0.996723 27.153528 76.178664 0.622461 0.412530 -1.077091 0.071403 -0.077208 -0.000142 0.105164 0.036183 -0.005837 0.000736 0.005925 0.095910 -0.052529 0.019215 0.033314 10.038396 8.686527 -4.079791 -1.788009 11.186115 0.346601 10.242547 0.000001 322 N -3.247711 14.395003 1.990468 -0.385716 46.839572 0.60960106E+03 0.15349420E+05 10.991840 8.026439 0.089841 2.024950 0.998109 30.296831 85.574999 0.613802 0.396307 -1.094726 -0.089397 0.103126 -0.016947 0.137528 0.119505 -0.014084 0.024336 0.007792 0.254532 -0.164972 0.073870 0.091103 14.079909 13.266645 2.946894 -7.597598 11.938383 -6.366056 17.034698 0.000001 323 N -3.992879 16.358126 0.891802 -0.383209 45.625679 0.60491341E+03 0.15216242E+05 10.800566 8.009297 0.073623 2.021295 0.997930 30.236754 85.623932 0.612301 0.397674 -1.092762 -0.014014 -0.091931 0.101842 0.137911 -0.004348 0.014250 0.123725 0.122252 -0.141993 -0.166921 0.076432 0.090489 13.637271 19.411312 -6.568633 -5.164791 11.614846 1.582357 9.885654 0.000001 324 N -5.207300 15.493630 2.751175 -0.385943 45.627189 0.56575130E+03 0.14013840E+05 10.796885 7.743648 0.054814 2.016397 0.998346 30.015844 84.718421 0.622125 0.397463 -1.091437 0.111055 -0.004916 -0.077210 0.135347 0.013380 0.128740 0.002573 -0.141759 -0.035117 -0.170149 0.071906 0.098243 14.002459 9.287311 -4.795097 0.765183 21.655392 -7.130500 11.064675 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000022 The total net atomic charge of the unit cell is -0.000005 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= 598536 The rms potential error without charges in kcal/mol is= 5.69516 The rms potential error with partial charges in kcal/mol is= 1.44831 The RRMSE value at monopole order= 0.25431 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.43425 The RRMSE value at monopole order with cloud penetration is= 0.25184 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64620 The RRMSE value at dipole order= 0.11347 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62899 The RRMSE value at dipole order with cloud penetration= 0.11044 ****************************************************** 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.