158 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.538800 0.000000 0.000000 }, { 8.269381 15.618406 0.000000 }, { 8.269381 -0.000006 15.618406 }] In 14.855221 0.289405 9.419461 1.367567 In 14.855207 15.328995 6.198945 1.367710 In 26.491737 9.419455 15.328997 1.367089 In 9.952959 6.198945 0.289409 1.367437 H 1.480220 0.665344 1.258844 0.109562 H 9.759527 14.720347 1.091727 0.108141 H 10.912278 15.245125 2.987801 0.137148 H 26.948294 15.168593 6.972056 0.136504 H 23.759616 15.552807 4.526214 0.147754 H 21.920505 9.422581 7.479655 0.112561 H 20.845481 9.709960 8.594809 0.109114 H 22.350510 11.304599 8.927481 0.147419 H 24.662629 12.279186 12.076152 0.146083 H 24.045737 8.354281 11.237443 0.163455 H 18.018987 14.953056 14.359562 0.109149 H 9.759527 0.898053 14.526679 0.108413 H 10.912284 0.373275 12.630605 0.138566 H 10.409510 0.449807 8.646350 0.136773 H 7.220827 0.065593 11.092192 0.147609 H 21.920508 6.195819 8.138751 0.112762 H 20.845488 5.908440 7.023597 0.109351 H 5.811721 4.313801 6.690925 0.147993 H 8.123850 3.339214 3.542254 0.146638 H 7.506947 7.264119 4.380963 0.163513 H 23.327958 1.258838 14.953062 0.109810 H 15.048652 1.091726 0.898058 0.107967 H 13.895896 2.987801 0.373280 0.138218 H 14.398670 6.972056 0.449810 0.136696 H 17.587354 4.526214 0.065597 0.147334 H 19.426458 7.479652 6.195822 0.112628 H 20.501479 8.594807 5.908443 0.108729 H 18.996450 8.927479 4.313804 0.147819 H 16.684323 12.076150 3.339215 0.146389 H 17.301216 11.237440 7.264121 0.163333 H 23.327959 14.359562 0.665344 0.109825 H 31.587419 14.526674 14.720348 0.109199 H 30.434666 12.630599 15.245126 0.137886 H 14.398650 8.646344 15.168596 0.136590 H 17.587328 11.092186 15.552809 0.147165 H 19.426453 8.138748 9.422584 0.113009 H 20.501476 7.023593 9.709963 0.110251 H 18.996444 6.690921 11.304602 0.147608 H 16.684322 3.542250 12.279191 0.146590 H 17.301223 4.380960 8.354285 0.163425 C 9.186456 15.496426 1.194652 -0.075476 C 25.516865 15.274956 3.543035 0.289959 C 10.350289 15.210296 3.727020 -0.249072 C 10.925507 15.090658 5.057396 0.029941 C 26.594365 15.174529 6.113356 -0.108781 C 25.145566 15.270426 5.971229 0.013090 C 24.665942 15.391156 4.661938 -0.198607 C 12.349497 15.066450 5.255906 0.530381 C 24.437538 15.462532 7.199460 0.551422 C 21.449149 9.041180 8.239022 -0.081078 C 23.053409 9.674974 10.029203 0.269627 C 22.856596 11.064856 9.669199 -0.223028 C 23.433798 11.990402 10.450432 0.031069 C 24.247506 11.623213 11.563868 -0.093708 C 24.421000 10.251136 11.880141 0.024810 C 23.875387 9.254526 11.081884 -0.196112 C 23.217139 13.415582 10.209440 0.570109 C 25.335760 9.898941 13.078853 0.559136 C 9.186459 0.121974 14.423754 -0.073950 C 8.978072 0.343444 12.075371 0.289797 C 10.350297 0.408104 11.891386 -0.250300 C 10.925518 0.527742 10.561010 0.027184 C 10.055578 0.443871 9.505050 -0.107507 C 8.606779 0.347974 9.647177 0.013643 C 8.127153 0.227244 10.956468 -0.198425 C 12.349509 0.551950 10.362500 0.532414 C 7.898755 0.155868 8.418946 0.548617 C 21.449153 6.577220 7.379384 -0.081911 C 6.514619 5.943426 5.589203 0.269874 C 6.317809 4.553544 5.949207 -0.223843 C 6.895015 3.627998 5.167974 0.031378 C 7.708725 3.995187 4.054538 -0.094433 C 7.882216 5.367264 3.738265 0.024939 C 7.336598 6.363874 4.536522 -0.196675 C 6.678358 2.202818 5.408966 0.570950 C 8.796978 5.719459 2.539553 0.559565 C 15.621722 1.194652 0.121980 -0.074561 C 15.830108 3.543035 0.343449 0.289180 C 14.457883 3.727020 0.408109 -0.249197 C 13.882662 5.057396 0.527746 0.028479 C 14.752602 6.113356 0.443875 -0.108110 C 16.201401 5.971229 0.347978 0.013545 C 16.681028 4.661938 0.227248 -0.197706 C 12.458671 5.255906 0.551954 0.530031 C 16.909426 7.199460 0.155872 0.548888 C 19.897812 8.239019 6.577223 -0.080712 C 18.293547 10.029201 5.943428 0.269344 C 18.490361 9.669197 4.553546 -0.223275 C 17.913157 10.450430 3.628000 0.031948 C 17.099446 11.563866 3.995188 -0.095360 C 16.925952 11.880138 5.367265 0.025967 C 17.471567 11.081881 6.363876 -0.196864 C 18.129817 10.209439 2.202820 0.570615 C 16.011189 13.078851 5.719460 0.559604 C 32.160487 14.423748 15.496426 -0.077004 C 15.830079 12.075365 15.274957 0.289264 C 14.457855 11.891380 15.210297 -0.250009 C 13.882638 10.561004 15.090660 0.030348 C 14.752580 9.505044 15.174531 -0.108709 C 16.201378 9.647171 15.270428 0.012898 C 16.681002 10.956462 15.391158 -0.196770 C 28.997447 10.362494 15.066452 0.528572 C 16.909405 8.418940 15.462534 0.550385 C 19.897810 7.379381 9.041183 -0.084419 C 18.293548 5.589199 9.674978 0.268857 C 18.490358 5.949203 11.064860 -0.223039 C 17.913153 5.167970 11.990406 0.031118 C 17.099446 4.054534 11.623218 -0.094424 C 16.925956 3.738262 10.251141 0.024779 C 17.471572 4.536519 9.254530 -0.196489 C 18.129810 5.408961 13.415586 0.570235 C 16.011197 2.539549 9.898946 0.560042 C 0.000000 0.000000 0.000000 0.081498 C 20.673481 7.809200 7.809203 0.096278 O 24.939993 15.365075 2.377121 -0.150557 O 14.913523 0.173518 7.066860 -0.510154 O 24.981663 15.378192 8.305556 -0.499724 O 12.766770 14.780164 6.430254 -0.490464 O 13.150141 15.283702 4.254610 -0.495299 O 22.405091 8.622918 9.269524 -0.195222 O 22.507956 13.775743 9.274834 -0.533099 O 23.894401 14.269440 10.834020 -0.501242 O 25.421594 10.704382 13.947705 -0.467507 O 25.790744 8.725218 13.044337 -0.530103 O 8.401198 0.253325 13.241285 -0.151769 O 14.913503 15.444882 8.551546 -0.508935 O 8.442883 0.240208 7.312850 -0.498453 O 12.766784 0.838236 9.188152 -0.491577 O 13.150151 0.334698 11.363796 -0.495467 O 22.405096 6.995482 6.348882 -0.194454 O 5.969174 1.842657 6.343572 -0.534040 O 7.355624 1.348960 4.784386 -0.501315 O 8.882816 4.914018 1.670701 -0.468313 O 9.251959 6.893182 2.574069 -0.529390 O 16.406983 2.377121 0.253331 -0.151988 O 26.433440 7.066854 15.444886 -0.509083 O 16.365298 8.305556 0.240211 -0.498293 O 12.041395 6.430254 0.838240 -0.490415 O 11.658029 4.254610 0.334702 -0.494740 O 18.941868 9.269521 6.995484 -0.194438 O 18.839003 9.274834 1.842660 -0.533221 O 17.452554 10.834019 1.348962 -0.501959 O 15.925353 13.947703 4.914019 -0.468002 O 15.556206 13.044334 6.893183 -0.530214 O 16.406951 13.241279 15.365075 -0.151156 O 9.894657 8.551546 0.173520 -0.509782 O 16.365280 7.312844 15.378195 -0.499063 O 28.580175 9.188146 14.780166 -0.489854 O 28.196802 11.363790 15.283704 -0.494260 O 18.941869 6.348879 8.622922 -0.192942 O 18.838992 6.343566 13.775746 -0.533929 O 17.452546 4.784381 14.269444 -0.500770 O 15.925361 1.670697 10.704387 -0.468423 O 15.556216 2.574066 8.725223 -0.529396 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 In 14.855221 0.289405 9.419461 1.367567 163.689436 0.38334010E+04 0.14055815E+06 19.944914 16.447437 1.320394 2.116324 0.999416 73.902349 191.554058 0.631235 0.264633 -1.316927 0.001160 -0.004857 0.001547 0.005227 -0.001780 0.023210 0.002858 0.022228 0.015524 -0.018637 -0.011494 0.030131 25.656968 27.158055 4.327161 -8.795276 30.698287 0.450430 19.114562 0.005971 2 In 14.855207 15.328995 6.198945 1.367710 163.769547 0.38355517E+04 0.14065885E+06 19.952637 16.453124 1.319819 2.116010 0.999440 73.911193 191.601323 0.631054 0.264667 -1.316864 0.002213 0.004628 -0.001695 0.005403 0.001413 -0.023136 0.002843 0.021533 0.015785 -0.018352 -0.011546 0.029899 25.667902 27.167509 -4.330588 8.799478 30.712921 0.450119 19.123275 0.005971 3 In 26.491737 9.419455 15.328997 1.367089 163.789696 0.38360331E+04 0.14068174E+06 19.954237 16.453994 1.323154 2.116840 0.999429 73.925167 191.644746 0.631043 0.264662 -1.316863 -0.001776 0.002073 0.004961 0.005662 -0.022865 -0.001543 -0.002857 0.003259 -0.037683 -0.018352 -0.010867 0.029219 25.670869 27.171797 8.801719 4.331514 19.125003 -0.448621 30.715806 0.005974 4 In 9.952959 6.198945 0.289409 1.367437 163.738813 0.38348793E+04 0.14062737E+06 19.949267 16.451084 1.321593 2.116490 0.999437 73.914859 191.603216 0.631131 0.264648 -1.316894 -0.001199 -0.001981 -0.004803 0.005332 0.024183 0.001135 -0.002657 0.002924 -0.038342 -0.019020 -0.011620 0.030640 25.662556 27.161171 -8.795805 -4.329842 19.118394 -0.449672 30.708104 0.005970 5 H 1.480220 0.665344 1.258844 0.109562 1.233239 0.97660630E+01 0.99020586E+02 1.793364 1.740976 -0.962724 2.417770 0.997490 3.401713 9.137654 0.519042 1.163851 -0.738836 0.023404 0.030639 0.003275 0.038694 0.011240 -0.007157 0.007785 0.006182 0.002729 -0.017988 0.006621 0.011367 1.841353 1.658298 0.283065 0.148424 2.072670 -0.021251 1.793090 0.001690 6 H 9.759527 14.720347 1.091727 0.108141 1.214856 0.95506266E+01 0.96258906E+02 1.771559 1.718020 -0.942879 2.426039 0.997617 3.386571 9.057892 0.524374 1.158926 -0.739917 0.023913 -0.031181 -0.002958 0.039406 -0.009661 -0.009219 -0.008028 0.002931 -0.008865 -0.018055 0.006383 0.011672 1.819696 1.636910 -0.296748 0.070048 2.028606 0.105977 1.793573 0.001483 7 H 10.912278 15.245125 2.987801 0.137148 1.080078 0.80660287E+01 0.78594551E+02 1.671771 1.606803 -1.210415 2.315845 0.996256 3.370247 9.111030 0.523693 1.200320 -0.727288 0.028872 0.002468 -0.026530 0.039287 -0.000768 -0.009571 -0.001543 0.010944 0.028457 -0.010662 -0.005001 0.015663 1.699261 1.736101 -0.007392 -0.098660 1.294169 -0.027911 2.067512 0.000571 8 H 26.948294 15.168593 6.972056 0.136504 1.055101 0.78118435E+01 0.75550698E+02 1.652615 1.588356 -1.179461 2.336384 0.996741 3.303194 8.911759 0.522935 1.211082 -0.725284 0.018738 0.000207 0.039363 0.043596 0.001552 0.010005 0.000235 -0.002213 0.027548 -0.010947 -0.003310 0.014257 1.675860 1.695554 -0.012220 0.135351 1.299716 0.006913 2.032310 0.000274 9 H 23.759616 15.552807 4.526214 0.147754 1.118684 0.83455462E+01 0.81567166E+02 1.695255 1.626259 -1.067722 2.399238 0.997615 3.173035 8.439182 0.527338 1.188382 -0.733099 -0.038864 0.009963 -0.001337 0.040143 -0.004280 0.005397 -0.001683 0.019496 -0.016715 -0.008127 -0.006847 0.014974 1.708850 2.098950 -0.102902 0.045933 1.354353 -0.016045 1.673246 0.000031 10 H 21.920505 9.422581 7.479655 0.112561 1.255777 0.10146407E+02 0.10412144E+03 1.841888 1.798815 -0.899806 2.454797 0.997693 3.397974 9.257108 0.499098 1.195892 -0.732024 0.019776 0.015205 -0.030825 0.039654 0.004624 -0.002419 -0.011187 0.012220 0.007694 -0.015004 0.002421 0.012583 1.862151 1.762715 0.228762 -0.201285 1.714179 -0.095106 2.109559 0.002513 11 H 20.845481 9.709960 8.594809 0.109114 1.241222 0.10022871E+02 0.10283790E+03 1.830465 1.786348 -1.109172 2.346462 0.996291 3.547684 9.756477 0.500004 1.193910 -0.730201 -0.023276 0.027816 0.015360 0.039388 -0.008555 -0.007564 0.003675 -0.011025 0.009396 -0.013398 -0.000158 0.013556 1.859526 1.896308 -0.151749 -0.023730 2.009827 0.280910 1.672442 0.002101 12 H 22.350510 11.304599 8.927481 0.147419 1.021444 0.74037504E+01 0.70695854E+02 1.620104 1.547228 -1.171207 2.341792 0.996996 3.264236 8.769258 0.529024 1.212518 -0.724598 -0.016878 0.016326 -0.031499 0.039288 -0.001654 0.010278 -0.003171 0.004085 0.026338 -0.008497 -0.006987 0.015485 1.650564 1.542296 0.057407 0.402870 1.622155 -0.010999 1.787241 0.000103 13 H 24.662629 12.279186 12.076152 0.146083 1.067881 0.77577168E+01 0.74590014E+02 1.644722 1.567820 -1.128049 2.369036 0.997417 3.185862 8.455946 0.536129 1.188201 -0.731750 0.021466 0.031729 0.025310 0.045914 0.007709 0.007002 0.011508 0.002334 -0.003634 -0.012412 -0.005099 0.017511 1.674090 1.520861 0.185480 0.294477 1.836127 0.161489 1.665280 0.000329 14 H 24.045737 8.354281 11.237443 0.163455 1.069936 0.77305938E+01 0.74148174E+02 1.651252 1.570611 -0.999716 2.443413 0.998527 3.049630 8.043318 0.533657 1.196619 -0.731602 0.011088 -0.037936 0.006619 0.040073 -0.002240 -0.000127 0.000564 -0.025515 -0.016631 -0.010182 -0.005558 0.015740 1.672597 1.427276 -0.117457 0.173473 2.084921 -0.143400 1.505593 -0.000184 15 H 18.018987 14.953056 14.359562 0.109149 1.237788 0.98144684E+01 0.99668321E+02 1.801242 1.748166 -0.975125 2.413287 0.997382 3.404700 9.163052 0.516519 1.167696 -0.737976 0.023580 -0.030579 -0.003195 0.038747 -0.011144 0.007102 0.007755 0.006217 0.002499 -0.017862 0.006547 0.011315 1.849688 1.665209 -0.285326 -0.149475 2.082895 -0.021471 1.800960 0.001691 16 H 9.759527 0.898053 14.526679 0.108413 1.215969 0.95632966E+01 0.96445615E+02 1.775298 1.721326 -0.954150 2.422007 0.997561 3.386359 9.068405 0.522735 1.161849 -0.739244 0.023693 0.030943 0.003129 0.039097 0.009654 0.009353 -0.008039 0.002726 -0.008824 -0.018144 0.006476 0.011668 1.823698 1.640046 0.298045 -0.070206 2.033958 0.106547 1.797089 0.001483 17 H 10.912284 0.373275 12.630605 0.138566 1.078589 0.80556580E+01 0.78496955E+02 1.672978 1.607983 -1.220848 2.312286 0.996204 3.368203 9.116587 0.522229 1.203630 -0.726522 0.028296 -0.002164 0.026031 0.038510 0.000722 0.009876 -0.001541 0.010997 0.028330 -0.010669 -0.005256 0.015926 1.700510 1.737461 0.007440 0.098461 1.294997 -0.027954 2.069073 0.000566 18 H 10.409510 0.449807 8.646350 0.136773 1.054190 0.78021131E+01 0.75426456E+02 1.651058 1.586876 -1.182415 2.335401 0.996832 3.300633 8.900516 0.523467 1.210334 -0.725460 0.018387 0.000097 -0.039204 0.043302 -0.001704 -0.010135 0.000378 -0.002024 0.027267 -0.010982 -0.003357 0.014340 1.674256 1.693746 0.012196 -0.135379 1.298597 0.006892 2.030426 0.000272 19 H 7.220827 0.065593 11.092192 0.147609 1.121999 0.83777338E+01 0.81976227E+02 1.700306 1.630764 -1.080676 2.393710 0.997458 3.176364 8.458175 0.525845 1.190383 -0.732650 -0.038832 -0.009720 0.001895 0.040074 0.004308 -0.005321 -0.001583 0.019468 -0.017103 -0.008019 -0.006957 0.014976 1.714009 2.106381 0.103480 -0.046192 1.357625 -0.016124 1.678022 0.000030 20 H 21.920508 6.195819 8.138751 0.112762 1.255157 0.10144171E+02 0.10412682E+03 1.844324 1.801146 -0.903502 2.453927 0.997744 3.396725 9.264862 0.497562 1.199258 -0.731271 0.019917 -0.015146 0.031011 0.039847 -0.004709 0.002274 -0.011173 0.011794 0.007402 -0.014876 0.002382 0.012494 1.864661 1.765060 -0.229204 0.201484 1.716464 -0.095080 2.112458 0.002513 21 H 20.845488 5.908440 7.023597 0.109351 1.240723 0.10019763E+02 0.10281383E+03 1.831381 1.787227 -1.113970 2.345099 0.996311 3.546916 9.759631 0.499320 1.195455 -0.729853 -0.023563 -0.027541 -0.015221 0.039312 0.008577 0.007521 0.003890 -0.011057 0.009527 -0.013365 -0.000349 0.013713 1.860481 1.897281 0.151718 0.023698 2.010777 0.281161 1.673386 0.002100 22 H 5.811721 4.313801 6.690925 0.147993 1.020485 0.73974015E+01 0.70644451E+02 1.621773 1.548712 -1.188315 2.335488 0.996799 3.263002 8.776400 0.527490 1.215887 -0.723846 -0.016770 -0.016287 0.031291 0.039059 0.001653 -0.010219 -0.003187 0.004005 0.026765 -0.008490 -0.007024 0.015513 1.652333 1.543868 -0.057543 -0.403579 1.623896 -0.010964 1.789234 0.000098 23 H 8.123850 3.339214 3.542254 0.146638 1.066111 0.77434212E+01 0.74437331E+02 1.645132 1.568176 -1.134118 2.367569 0.997378 3.182147 8.452301 0.535008 1.190935 -0.731142 0.021623 -0.031526 -0.025275 0.045829 -0.007446 -0.006830 0.011353 0.002439 -0.003800 -0.012292 -0.004824 0.017116 1.674529 1.521223 -0.185561 -0.294617 1.836628 0.161560 1.665737 0.000309 24 H 7.506947 7.264119 4.380963 0.163513 1.069907 0.77318231E+01 0.74176090E+02 1.652658 1.571894 -1.000071 2.443718 0.998540 3.049641 8.048891 0.532756 1.198384 -0.731203 0.011286 0.037821 -0.006453 0.039993 0.002186 0.000177 0.000488 -0.025534 -0.016329 -0.010235 -0.005451 0.015686 1.674053 1.428452 0.117572 -0.173747 2.086788 -0.143568 1.506918 -0.000187 25 H 23.327958 1.258838 14.953062 0.109810 1.234192 0.97772693E+01 0.99182273E+02 1.796206 1.743560 -0.973186 2.414357 0.997392 3.401364 9.144844 0.517848 1.165970 -0.738354 -0.023143 0.002978 -0.030580 0.038466 0.007088 0.011337 -0.007797 0.002139 -0.010956 -0.018043 0.006467 0.011577 1.844372 1.660792 -0.148814 0.283839 1.795965 0.021388 2.076359 0.001689 26 H 15.048652 1.091726 0.898058 0.107967 1.215142 0.95534822E+01 0.96300576E+02 1.772502 1.718817 -0.942464 2.426169 0.997711 3.386391 9.059766 0.523974 1.159656 -0.739757 -0.023769 -0.003106 0.031157 0.039311 0.009257 -0.009746 0.008211 0.006076 0.000225 -0.018272 0.006506 0.011766 1.820723 1.637684 -0.070081 -0.297147 1.794383 -0.106150 2.030102 0.001482 27 H 13.895896 2.987801 0.373280 0.138218 1.080283 0.80704500E+01 0.78669889E+02 1.674003 1.608863 -1.222333 2.311361 0.996109 3.370384 9.121403 0.522425 1.202739 -0.726723 -0.028396 -0.026129 -0.002319 0.038658 0.009726 -0.000682 0.001530 -0.008677 -0.030799 -0.010680 -0.005135 0.015815 1.701576 1.738508 0.098768 -0.007432 2.070605 0.027977 1.295613 0.000568 28 H 14.398670 6.972056 0.449810 0.136696 1.056004 0.78191049E+01 0.75630933E+02 1.652705 1.588388 -1.177301 2.337255 0.996832 3.303975 8.911546 0.523331 1.210006 -0.725518 -0.018452 0.039284 -0.000375 0.043403 -0.010163 0.001613 -0.000240 -0.014643 -0.010513 -0.011009 -0.003320 0.014328 1.675959 1.695509 -0.135542 -0.012219 2.032678 -0.006907 1.299691 0.000277 29 H 17.587354 4.526214 0.065597 0.147334 1.121003 0.83665495E+01 0.81819470E+02 1.697127 1.627914 -1.072905 2.396783 0.997579 3.176377 8.449023 0.527288 1.187812 -0.733226 0.039015 -0.001716 -0.009819 0.040268 -0.005418 -0.004335 0.001574 0.017988 -0.020117 -0.007857 -0.006977 0.014835 1.710767 2.101754 -0.046020 -0.103126 1.674999 0.016077 1.355549 0.000032 30 H 19.426458 7.479652 6.195822 0.112628 1.253753 0.10124404E+02 0.10382558E+03 1.838477 1.795655 -0.889588 2.458694 0.997870 3.397157 9.247778 0.500108 1.194283 -0.732367 -0.020032 -0.031040 -0.015316 0.039992 0.002239 0.004709 0.011119 0.002071 -0.021485 -0.014835 0.002388 0.012448 1.858635 1.759591 0.200790 0.228029 2.105255 0.094649 1.711060 0.002512 31 H 20.501479 8.594807 5.908443 0.108729 1.243358 0.10047207E+02 0.10317098E+03 1.834295 1.789934 -1.112325 2.345227 0.996264 3.551485 9.777338 0.498808 1.195804 -0.729764 0.023486 0.015317 -0.027894 0.039551 0.007595 -0.008692 -0.003717 -0.010312 0.011307 -0.013475 -0.000199 0.013673 1.863520 1.900295 0.023456 -0.151995 1.675794 -0.281876 2.014470 0.002101 32 H 18.996450 8.927479 4.313804 0.147819 1.022460 0.74151882E+01 0.70855339E+02 1.623583 1.550334 -1.186465 2.335726 0.996828 3.266401 8.787478 0.527346 1.215513 -0.723917 0.016665 -0.031103 -0.016519 0.038962 -0.010411 -0.001516 0.003174 -0.011272 -0.020241 -0.008545 -0.007212 0.015757 1.654224 1.545569 -0.404313 0.057671 1.791363 0.011003 1.625739 0.000099 33 H 16.684323 12.076150 3.339215 0.146389 1.065360 0.77346848E+01 0.74307927E+02 1.641565 1.565038 -1.123285 2.371118 0.997493 3.182441 8.441427 0.536877 1.187514 -0.731908 -0.021631 0.025220 -0.031600 0.045853 -0.006943 0.007583 -0.011470 0.003057 -0.001638 -0.012385 -0.004978 0.017363 1.670802 1.518093 -0.293472 0.184765 1.662051 -0.160820 1.832262 0.000327 34 H 17.301216 11.237440 7.264121 0.163333 1.067619 0.77090559E+01 0.73876433E+02 1.647123 1.567004 -0.988975 2.447518 0.998670 3.048838 8.032852 0.535095 1.194457 -0.732068 -0.011158 0.006476 0.037955 0.040088 0.000229 -0.002227 -0.000497 -0.004607 0.046752 -0.010294 -0.005494 0.015788 1.668318 1.424170 -0.172769 -0.116874 1.502168 0.142718 2.078617 -0.000185 35 H 23.327959 14.359562 0.665344 0.109825 1.232219 0.97558094E+01 0.98887970E+02 1.792176 1.739889 -0.959731 2.419222 0.997604 3.400159 9.131349 0.519296 1.163620 -0.738892 -0.023386 -0.003231 0.030880 0.038870 -0.007205 -0.011173 -0.007744 0.001909 -0.011397 -0.017986 0.006572 0.011414 1.840113 1.657185 0.148292 -0.282668 1.791923 0.021223 2.071231 0.001690 36 H 31.587419 14.526674 14.720348 0.109199 1.215048 0.95550890E+01 0.96337254E+02 1.773564 1.719888 -0.955890 2.421174 0.997551 3.386398 9.065798 0.523299 1.160905 -0.739432 -0.023664 0.003177 -0.030801 0.038972 -0.009226 0.009637 0.008044 0.006202 0.000481 -0.018077 0.006346 0.011732 1.821841 1.638754 0.070292 0.297133 1.795833 -0.106167 2.030935 0.001482 37 H 30.434666 12.630599 15.245126 0.137886 1.081143 0.80791010E+01 0.78780894E+02 1.675447 1.610165 -1.222787 2.311132 0.996066 3.372405 9.130530 0.521962 1.203397 -0.726572 -0.028530 0.026462 0.002434 0.038989 -0.009673 0.000906 0.001625 -0.008859 -0.030307 -0.010662 -0.005058 0.015720 1.703098 1.740091 -0.098825 0.007422 2.072651 0.027989 1.296552 0.000568 38 H 14.398650 8.646344 15.168596 0.136590 1.055848 0.78174741E+01 0.75607403E+02 1.652166 1.587923 -1.175289 2.338045 0.996882 3.303784 8.909106 0.523582 1.209550 -0.725623 -0.018412 -0.039536 0.000172 0.043613 0.010093 -0.001622 -0.000267 -0.014678 -0.010555 -0.010957 -0.003335 0.014291 1.675400 1.694994 0.135374 0.012212 2.031817 -0.006907 1.299390 0.000275 39 H 17.587328 11.092186 15.552809 0.147165 1.124289 0.83980924E+01 0.82219497E+02 1.702103 1.632340 -1.079543 2.393969 0.997480 3.178949 8.465371 0.525823 1.189795 -0.732793 0.038742 0.001560 0.009961 0.040033 0.005302 0.004230 0.001696 0.018338 -0.020687 -0.008121 -0.006855 0.014976 1.715855 2.109108 0.046317 0.103706 1.679669 0.016141 1.358789 0.000034 40 H 19.426453 8.138748 9.422584 0.113009 1.254799 0.10139571E+02 0.10405759E+03 1.843200 1.800097 -0.905360 2.453424 0.997612 3.395478 9.257514 0.498022 1.198404 -0.731473 -0.019967 0.031090 0.015002 0.039879 -0.002121 -0.004625 0.011228 0.002226 -0.021101 -0.014877 0.002508 0.012369 1.863504 1.764120 -0.201385 -0.228900 2.110983 0.094944 1.715408 0.002512 41 H 20.501476 7.023593 9.709963 0.110251 1.242872 0.10044796E+02 0.10315896E+03 1.835322 1.790932 -1.122288 2.341475 0.996230 3.549751 9.779025 0.498072 1.197426 -0.729383 0.023167 -0.015084 0.027286 0.038843 -0.007511 0.008653 -0.003725 -0.010399 0.011970 -0.013496 -0.000147 0.013643 1.864593 1.901469 -0.023470 0.151978 1.676879 -0.281983 2.015431 0.002100 42 H 18.996444 6.690921 11.304602 0.147608 1.019442 0.73850967E+01 0.70468934E+02 1.617557 1.544937 -1.172270 2.341676 0.996983 3.261079 8.755982 0.529624 1.211983 -0.724722 0.016833 0.031332 0.016635 0.039265 0.010456 0.001479 0.003090 -0.011283 -0.019522 -0.008686 -0.006974 0.015660 1.647935 1.539949 0.401795 -0.057383 1.784176 0.010876 1.619681 0.000103 43 H 16.684322 3.542250 12.279191 0.146590 1.068005 0.77621422E+01 0.74677505E+02 1.648761 1.571435 -1.143063 2.364001 0.997272 3.184237 8.466873 0.533648 1.193006 -0.730676 -0.021841 -0.025234 0.031464 0.045867 0.006845 -0.007408 -0.011363 0.002943 -0.001734 -0.012255 -0.004856 0.017111 1.678303 1.524436 0.295702 -0.186212 1.669471 -0.162101 1.841001 0.000309 44 H 17.301223 4.380960 8.354285 0.163425 1.068183 0.77151762E+01 0.73964025E+02 1.649393 1.568993 -0.995747 2.445235 0.998569 3.048558 8.038751 0.533954 1.196541 -0.731607 -0.011251 -0.006425 -0.037952 0.040102 -0.000185 0.002216 -0.000430 -0.004658 0.046585 -0.010288 -0.005440 0.015728 1.670672 1.425895 0.173149 0.117175 1.504062 0.143073 2.082060 -0.000186 45 C 9.186456 15.496426 1.194652 -0.075476 27.853756 0.36310123E+03 0.81942328E+04 8.180161 6.363438 -0.381714 1.888140 0.996957 27.723787 79.140928 0.648991 0.418203 -1.058712 -0.070383 -0.006711 0.048879 0.085954 0.004280 -0.039310 -0.008893 0.046544 0.113602 -0.043182 -0.021551 0.064733 10.687869 6.792309 -0.192147 2.542221 7.468335 -0.746840 17.802963 0.001057 46 C 25.516865 15.274956 3.543035 0.289959 33.543814 0.31997560E+03 0.69417324E+04 9.131845 6.036021 0.041450 2.043392 0.999419 23.997119 65.468260 0.661210 0.426988 -1.061506 -0.027690 0.004738 -0.043560 0.051833 -0.000326 -0.001045 -0.002898 -0.011742 0.076767 -0.018704 -0.007165 0.025868 12.498549 10.481538 -0.415687 2.188833 4.802658 -0.398541 22.211451 0.030027 47 C 10.350289 15.210296 3.727020 -0.249072 39.328040 0.50499251E+03 0.12320307E+05 10.085650 7.536150 -0.081313 1.930108 0.999574 31.398552 91.831036 0.595284 0.421741 -1.061259 0.039263 -0.000578 0.032888 0.051220 -0.002852 -0.025927 0.003771 -0.041406 0.029350 -0.039303 0.013615 0.025688 12.385248 15.281763 -0.564327 5.787556 5.251612 -0.517024 16.622371 0.034993 48 C 10.925507 15.090658 5.057396 0.029941 39.658443 0.40629296E+03 0.93184837E+04 10.033599 6.673860 -0.050366 1.998360 0.999216 26.368103 72.984047 0.649612 0.411099 -1.076008 -0.030733 -0.003624 -0.022633 0.038340 -0.003620 0.002411 -0.006384 -0.037044 0.076368 -0.031657 0.004120 0.027538 13.262517 21.735056 -0.675003 2.470993 5.113719 -0.143623 12.938777 0.006809 49 C 26.594365 15.174529 6.113356 -0.108781 35.268349 0.44545313E+03 0.10561087E+05 9.514378 7.173090 -0.106690 1.942513 0.999363 29.443617 85.653580 0.596428 0.433153 -1.051312 -0.014987 0.005553 -0.008080 0.017909 0.000561 0.023635 -0.005155 -0.112236 -0.051349 -0.060520 -0.004487 0.065008 11.252225 17.121552 -0.662854 -3.450740 4.934656 0.262379 11.700467 0.064209 50 C 25.145566 15.270426 5.971229 0.013090 41.104842 0.41871744E+03 0.96620912E+04 10.252912 6.761758 0.003278 2.012419 0.999265 26.551585 73.369527 0.648226 0.409477 -1.078627 0.007407 0.000468 -0.033754 0.034560 -0.005966 0.019271 -0.010317 0.025196 -0.076410 -0.033846 -0.000383 0.034229 13.792954 13.836313 -0.749457 -5.116538 5.327134 0.667018 22.215416 0.003415 51 C 24.665942 15.391156 4.661938 -0.198607 38.847389 0.45690423E+03 0.10866184E+05 9.955158 7.136989 -0.066732 1.943211 0.999268 30.186639 87.023058 0.616053 0.418058 -1.064127 -0.002299 0.010552 0.025028 0.027258 0.001970 0.017102 0.003379 -0.022601 -0.150911 -0.054664 0.017730 0.036934 12.592736 10.064146 -0.456440 -1.776219 5.283170 -0.009563 22.430891 0.023041 52 C 12.349497 15.066450 5.255906 0.530381 26.513889 0.28163287E+03 0.59707838E+04 8.150145 5.881949 0.021877 2.050269 0.999749 22.893421 63.558615 0.627145 0.460671 -1.032342 0.039039 -0.010107 0.015522 0.043210 -0.005403 -0.010062 0.033915 -0.175791 -0.041322 -0.082483 -0.022366 0.104850 10.304742 17.956404 -0.129534 2.508156 4.697228 -0.704946 8.260594 -0.003553 53 C 24.437538 15.462532 7.199460 0.551422 25.476759 0.26552070E+03 0.55623484E+04 7.989055 5.742467 -0.061697 2.028504 0.999576 22.637557 63.044210 0.627793 0.465725 -1.026669 -0.012745 0.009522 0.038686 0.041829 0.033879 0.020620 -0.017673 -0.116794 -0.206754 -0.081945 -0.020846 0.102791 10.116585 10.181706 -0.921337 -4.660229 4.676723 0.730073 15.491326 -0.001510 54 C 21.449149 9.041180 8.239022 -0.081078 27.243707 0.38455232E+03 0.88210544E+04 8.067745 6.581477 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23.433798 11.990402 10.450432 0.031069 37.794654 0.39334926E+03 0.89465226E+04 9.718438 6.563690 -0.010863 2.014764 0.999247 26.057066 71.760354 0.655664 0.410723 -1.076539 0.011763 -0.040453 -0.001776 0.042166 0.005370 -0.004767 -0.005072 0.047095 0.051312 -0.033113 0.011188 0.021925 12.595017 7.534410 -0.236680 3.657370 20.269854 -1.816803 9.980789 0.005683 58 C 24.247506 11.623213 11.563868 -0.093708 34.628730 0.43182745E+03 0.10132287E+05 9.333299 7.020543 -0.063143 1.962865 0.999262 28.814767 82.680433 0.609883 0.428018 -1.057214 -0.004316 -0.001460 -0.010477 0.011425 0.008377 -0.040821 0.021116 0.069906 0.022928 -0.054409 -0.007834 0.062243 11.158232 8.086974 -1.939024 4.670601 13.811123 -3.856360 11.576599 0.117740 59 C 24.421000 10.251136 11.880141 0.024810 39.117717 0.42886017E+03 0.99331678E+04 9.932862 6.831942 0.040734 2.022330 0.999208 26.511533 72.858599 0.647933 0.408135 -1.081942 -0.026455 -0.006602 -0.027273 0.038565 -0.004007 -0.023548 0.010319 -0.022231 -0.015314 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-2.412034 7.366790 0.022823 136 O 7.355624 1.348960 4.784386 -0.501315 26.650415 0.40175391E+03 0.89687028E+04 7.001177 6.114118 0.556722 2.244927 0.998476 26.092847 65.833970 0.786317 0.348930 -1.148508 0.005672 0.012074 -0.008656 0.015903 -0.043318 0.023265 0.044598 -0.010762 -0.049650 -0.074905 0.016645 0.058261 7.792470 5.927296 -1.740128 -0.973598 11.517170 0.475586 5.932945 0.047851 137 O 8.882816 4.914018 1.670701 -0.468313 26.074224 0.36780350E+03 0.80487499E+04 6.948276 5.882385 0.486703 2.241937 0.998304 25.255417 63.531565 0.793362 0.352795 -1.142902 -0.019113 -0.014212 0.014474 0.027871 -0.034047 0.029106 0.015876 0.017794 0.083330 -0.059862 0.014811 0.045051 7.988498 6.086483 -0.220477 -3.188650 6.299019 1.095640 11.579992 0.008449 138 O 9.251959 6.893182 2.574069 -0.529390 26.540347 0.41761662E+03 0.94173407E+04 6.948090 6.231018 0.654763 2.259113 0.998659 26.839805 68.151462 0.779084 0.348635 -1.148284 -0.014966 0.013923 0.024421 0.031846 0.022626 0.022040 -0.021329 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66.092896 0.771400 0.353477 -1.143429 -0.017219 -0.021806 0.003438 0.027997 -0.021410 0.024903 0.004890 -0.090905 0.040057 -0.065121 0.021536 0.043585 7.893173 6.553939 1.067232 -0.043625 11.932675 0.061014 5.192905 0.011402 142 O 12.041395 6.430254 0.838240 -0.490415 28.043390 0.41417958E+03 0.93199612E+04 7.317219 6.233705 0.449361 2.214028 0.998009 26.069878 66.112170 0.773652 0.351832 -1.145740 0.036449 0.002708 0.005797 0.037007 -0.047632 -0.004774 0.000789 -0.065122 -0.008521 -0.056555 -0.002702 0.059256 8.459213 11.669135 -3.819660 -0.393498 8.549320 0.848434 5.159185 0.026977 143 O 11.658029 4.254610 0.334702 -0.494740 26.084444 0.41232734E+03 0.92533641E+04 6.850279 6.171833 0.689773 2.272796 0.998801 26.560251 66.921449 0.787827 0.346432 -1.151985 0.014852 -0.021128 0.008096 0.027065 0.067849 0.017702 0.000817 0.007382 -0.010372 -0.068330 -0.003761 0.072091 7.311440 9.982648 1.046752 0.660578 6.924763 0.252263 5.026909 0.103939 144 O 18.941868 9.269521 6.995484 -0.194438 27.337950 0.31892250E+03 0.66824711E+04 7.263718 5.413383 0.528954 2.301904 0.999140 22.194250 53.261219 0.848341 0.344575 -1.158635 0.056247 -0.065861 -0.144936 0.168843 -0.147437 0.029364 -0.031472 -0.026189 -0.151349 -0.122795 -0.058443 0.181238 9.350317 9.503957 -5.664170 3.580879 10.408591 -3.852977 8.138402 0.078771 145 O 18.839003 9.274834 1.842660 -0.533221 28.505534 0.44859179E+03 0.10321443E+05 7.402326 6.535316 0.347584 2.166760 0.997806 26.878883 69.445705 0.745596 0.357037 -1.138921 -0.014170 0.011036 0.018351 0.025678 0.007683 -0.037384 0.035224 -0.012281 -0.078853 -0.064431 0.020396 0.044035 8.111127 6.754376 -1.551026 -1.179056 7.364719 2.410897 10.214287 0.022794 146 O 17.452554 10.834019 1.348962 -0.501959 26.644123 0.40163808E+03 0.89654464E+04 6.999967 6.113146 0.555692 2.244796 0.998501 26.091254 65.826904 0.786399 0.348920 -1.148520 -0.006015 0.009355 0.011588 0.016062 0.023645 0.043037 -0.043782 0.019895 0.041183 -0.074427 0.016869 0.057558 7.790966 5.926483 -0.973388 1.739749 5.931937 -0.475681 11.514477 0.047864 147 O 15.925353 13.947703 4.914019 -0.468002 26.069140 0.36771282E+03 0.80462565E+04 6.947433 5.881642 0.492036 2.243500 0.998260 25.252770 63.522560 0.793417 0.352793 -1.142906 0.019134 -0.014631 -0.013873 0.027797 0.029306 0.033826 -0.015958 -0.032689 -0.067583 -0.059714 0.014652 0.045061 7.987543 6.085753 -3.188133 0.220423 11.578443 -1.095394 6.298433 0.008455 148 O 15.556206 13.044334 6.893183 -0.530214 26.547161 0.41774549E+03 0.94209516E+04 6.949154 6.231780 0.653579 2.258874 0.998706 26.845348 68.167574 0.779075 0.348613 -1.148305 0.014704 -0.025063 0.014751 0.032587 0.022060 -0.022278 0.021642 0.057639 0.145189 -0.067249 0.008192 0.059057 7.463999 6.298593 -1.733546 -1.797155 7.375958 1.269057 8.717447 0.047012 149 O 16.406951 13.241279 15.365075 -0.151156 29.350893 0.29500694E+03 0.60788738E+04 7.674153 5.223880 0.476485 2.299527 0.999357 21.442934 51.493370 0.856899 0.346885 -1.153504 -0.180887 0.022798 0.007064 0.182455 -0.044231 -0.005275 0.018771 -0.224267 -0.237848 -0.082545 -0.079203 0.161749 10.829783 5.728339 2.507618 0.088935 22.055872 1.066151 4.705138 0.041928 150 O 9.894657 8.551546 0.173520 -0.509782 27.379447 0.42948753E+03 0.97453633E+04 7.139004 6.330950 0.585642 2.244214 0.998260 26.662605 67.735433 0.771330 0.349960 -1.148111 -0.001475 0.026192 0.010970 0.028435 -0.019057 0.023201 0.005166 0.120877 -0.002271 -0.064244 -0.006427 0.070670 7.839065 10.716686 -2.219958 1.003380 7.697604 -0.413057 5.102905 0.072814 151 O 16.365280 7.312844 15.378195 -0.499063 26.962942 0.41009287E+03 0.92128319E+04 7.105621 6.216729 0.443818 2.213836 0.998082 26.020197 66.111744 0.771476 0.353405 -1.143509 -0.017193 0.020705 -0.003223 0.027105 0.020960 -0.024946 0.005006 -0.090184 0.039440 -0.064620 0.021458 0.043163 7.894268 6.555061 -1.067480 0.043663 11.934205 0.061031 5.193539 0.011383 152 O 28.580175 9.188146 14.780166 -0.489854 28.014063 0.41365008E+03 0.93051524E+04 7.312136 6.229675 0.447599 2.213866 0.998059 26.059480 66.077438 0.773903 0.351827 -1.145734 0.036443 -0.002883 -0.005595 0.036983 0.047990 0.004697 0.000673 -0.063065 -0.009216 -0.056161 -0.002926 0.059087 8.452989 11.659316 3.816612 0.393402 8.543602 0.847792 5.156049 0.027037 153 O 28.196802 11.363790 15.283704 -0.494260 26.066167 0.41195402E+03 0.92428434E+04 6.846835 6.168846 0.689225 2.272737 0.998778 26.550819 66.888762 0.788059 0.346410 -1.152009 0.014808 0.020546 -0.008095 0.026588 -0.068021 -0.017838 0.000839 0.005939 -0.009055 -0.068713 -0.003330 0.072043 7.307671 9.977261 -1.046398 -0.660263 6.921147 0.252044 5.024604 0.103871 154 O 18.941869 6.348879 8.622922 -0.192942 27.320706 0.31864722E+03 0.66754817E+04 7.261943 5.412013 0.527358 2.301475 0.999131 22.183236 53.235645 0.848193 0.344698 -1.158494 0.056614 0.066411 0.145421 0.169596 0.148232 -0.029036 -0.031404 -0.027023 -0.154540 -0.123091 -0.059332 0.182422 9.348075 9.502254 5.663189 -3.579328 10.406667 -3.850988 8.135304 0.078728 155 O 18.838992 6.343566 13.775746 -0.533929 28.505774 0.44858810E+03 0.10321166E+05 7.401470 6.534492 0.343460 2.165515 0.997821 26.883643 69.453604 0.745792 0.356950 -1.139010 -0.014091 -0.010023 -0.018143 0.025063 -0.007956 0.037142 0.034908 -0.011412 -0.077441 -0.063907 0.020527 0.043381 8.110112 6.753556 1.551060 1.179138 7.364119 2.410941 10.212662 0.022789 156 O 17.452546 4.784381 14.269444 -0.500770 26.633867 0.40143905E+03 0.89598888E+04 6.998375 6.111866 0.556933 2.245191 0.998530 26.082495 65.800602 0.786437 0.348947 -1.148498 -0.004917 -0.008861 -0.012609 0.016177 -0.023390 -0.043951 -0.044533 0.020476 0.042093 -0.075391 0.016444 0.058947 7.789185 5.925014 0.973046 -1.739236 5.930384 -0.475372 11.512156 0.047813 157 O 15.925361 1.670697 10.704387 -0.468423 26.066108 0.36767357E+03 0.80451059E+04 6.946487 5.881095 0.489885 2.242962 0.998301 25.251908 63.517258 0.793508 0.352765 -1.142939 0.018887 0.014225 0.014177 0.027569 -0.028984 -0.033706 -0.015807 -0.033483 -0.069009 -0.059632 0.014450 0.045182 7.986125 6.084826 3.187355 -0.220283 11.576044 -1.095118 6.297505 0.008451 158 O 15.556216 2.574066 8.725223 -0.529396 26.541269 0.41763433E+03 0.94178638E+04 6.948411 6.231242 0.655002 2.259212 0.998685 26.839396 68.151435 0.779051 0.348646 -1.148273 0.014963 0.024638 -0.013811 0.031963 -0.022063 0.022923 0.021611 0.057490 0.146271 -0.067443 0.007700 0.059742 7.463038 6.298021 1.733223 1.796923 7.374722 1.268708 8.716370 0.046960 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.571804 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= 521931 The rms potential error without charges in kcal/mol is= 8.05199 The rms potential error with partial charges in kcal/mol is= 0.54431 The RRMSE value at monopole order= 0.06760 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.55107 The RRMSE value at monopole order with cloud penetration is= 0.06844 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32622 The RRMSE value at dipole order= 0.04051 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31540 The RRMSE value at dipole order with cloud penetration= 0.03917 ****************************************************** 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.