200 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.826300 0.000000 0.000000 }, { 8.913150 15.438029 0.000000 }, { 8.913150 5.146010 14.555113 }] Ni 16.805833 16.027196 12.582750 0.290812 Ni 12.349258 11.097524 3.638778 0.289915 Ni 14.390192 7.129848 9.249920 0.290976 Ni 27.759917 17.205529 10.916335 0.290117 Ni 12.349258 14.632524 3.638778 0.289987 Ni 14.390192 8.308181 12.582750 0.290917 Ni 18.846767 13.670529 10.916335 0.290678 Ni 25.718983 14.848863 9.249920 0.290287 Ni 11.328792 7.719015 10.916335 0.290862 Ni 17.826300 16.616363 9.249920 0.290694 Ni 15.410658 12.865024 3.638778 0.290101 Ni 26.739450 14.259696 12.582750 0.290253 Ni 18.846767 4.556843 1.972363 0.290436 Ni 23.303342 9.486515 10.916335 0.290634 Ni 21.262408 13.454191 5.305193 0.290273 Ni 7.892683 3.378510 3.638778 0.290402 Ni 23.303342 5.951515 10.916335 0.290834 Ni 21.262408 12.275858 1.972363 0.290111 Ni 16.805833 6.913510 3.638778 0.290360 Ni 9.933617 5.735176 5.305193 0.290477 Ni 24.323808 12.865024 3.638778 0.290208 Ni 17.826300 3.967676 5.305193 0.290328 Ni 20.241942 7.719015 10.916335 0.290730 Ni 8.913150 6.324343 1.972363 0.290539 H 7.690266 9.040510 0.733578 0.104261 H 9.077152 10.932183 3.769774 0.104026 H 17.662298 7.198239 9.050369 0.104289 H 19.049184 3.705127 8.278948 0.104068 H 4.928972 2.110893 3.769774 0.104086 H 3.984178 4.257808 0.733578 0.104246 H 20.423592 12.526417 8.278948 0.104143 H 24.142158 11.980940 9.050369 0.104181 H 9.549549 6.925500 8.278948 0.104200 H 7.217869 3.977866 9.050369 0.104205 H 17.189901 10.113967 3.769774 0.104121 H 19.521581 9.858725 0.733578 0.104129 H 19.521581 15.871323 6.543979 0.104183 H 17.189901 15.616081 3.507782 0.104126 H 25.044169 11.460164 12.782300 0.104154 H 27.375849 8.512530 13.553721 0.104197 H 26.903452 14.797865 3.507782 0.104059 H 25.516566 16.689539 6.543979 0.104168 H 19.049184 11.732902 13.553721 0.104157 H 17.662298 8.239791 12.782300 0.104253 H 29.336742 18.349642 13.553721 0.104056 H 33.055308 18.895119 12.782300 0.104269 H 13.842122 8.181126 3.507782 0.104047 H 12.897328 6.034211 6.543979 0.104286 H 27.962334 11.543529 13.821535 0.104063 H 26.575448 9.651856 10.785339 0.104300 H 17.990302 13.385800 5.504744 0.104022 H 16.603416 16.878912 6.276165 0.104267 H 30.723628 18.473146 10.785339 0.104208 H 31.668422 16.326231 13.821535 0.104131 H 15.229008 8.057622 6.276165 0.104220 H 11.510442 8.603099 5.504744 0.104102 H 26.103051 13.658539 6.276165 0.104166 H 28.434731 16.606173 5.504744 0.104158 H 18.462699 10.470072 10.785339 0.104173 H 16.131019 10.725314 13.821535 0.104165 H 16.131019 4.712716 8.011134 0.104190 H 18.462699 4.967958 11.047331 0.104166 H 10.608431 9.123875 1.772813 0.104133 H 8.276751 12.071509 1.001392 0.104176 H 8.749148 5.786174 11.047331 0.104223 H 10.136034 3.894500 8.011134 0.104125 H 16.603416 8.851137 1.001392 0.104203 H 17.990302 12.344248 1.772813 0.104096 H 6.315858 2.234397 1.001392 0.104275 H 2.597292 1.688920 1.772813 0.104047 H 21.810478 12.402913 11.047331 0.104294 H 22.755272 14.549828 8.011134 0.104046 C 8.253220 8.644267 0.106252 0.093189 C 9.360590 11.817091 3.706023 0.092885 C 17.378860 7.433102 9.905919 0.093180 C 18.486230 2.981598 8.114475 0.092861 C 5.553606 1.422975 3.706023 0.092829 C 3.359544 3.968397 0.106252 0.093249 C 20.078475 13.375714 8.114475 0.093076 C 24.487275 12.108973 9.905919 0.092966 C 10.457621 6.799732 8.114475 0.093120 C 7.156190 3.614969 9.905919 0.093012 C 16.281829 9.916978 3.706023 0.092972 C 19.583260 10.544380 0.106252 0.093019 C 19.583260 15.185669 7.171304 0.093130 C 16.281829 15.813070 3.571534 0.092921 C 24.982490 11.823060 11.926751 0.092902 C 28.283921 8.638298 13.718194 0.093169 C 27.186890 13.912958 3.571534 0.092959 C 26.079520 17.085781 7.171304 0.093050 C 18.486230 12.456431 13.718194 0.092998 C 17.378860 8.004927 11.926751 0.093103 C 28.991625 17.500344 13.718194 0.092883 C 33.400425 18.767086 11.926751 0.093151 C 14.466756 8.869045 3.571534 0.092801 C 12.272694 6.323623 7.171304 0.093271 C 27.399380 11.939772 14.448861 0.092891 C 26.292010 8.766948 10.849090 0.093162 C 18.273740 13.150937 4.649194 0.092934 C 17.166370 17.602441 6.440638 0.093156 C 30.098994 19.161064 10.849090 0.093246 C 32.293056 16.615642 14.448861 0.092866 C 15.574125 7.208325 6.440638 0.092986 C 11.165325 8.475066 4.649194 0.093052 C 25.194979 13.784307 6.440638 0.093073 C 28.496410 16.969070 4.649194 0.093096 C 19.370771 10.667061 10.849090 0.093046 C 16.069340 10.039659 14.448861 0.092925 C 16.069340 5.398370 7.383809 0.092911 C 19.370771 4.770969 10.983579 0.093163 C 10.670110 8.760979 2.628362 0.093108 C 7.368679 11.945741 0.836919 0.092955 C 8.465710 6.671081 10.983579 0.093037 C 9.573080 3.498258 7.383809 0.092903 C 17.166370 8.127608 0.836919 0.093136 C 18.273740 12.579112 2.628362 0.093060 C 6.660975 3.083695 0.836919 0.093124 C 2.252175 1.816953 2.628362 0.092914 C 21.185844 11.714994 10.983579 0.093249 C 23.379906 14.260416 7.383809 0.092855 N 17.408808 14.293351 13.460423 -0.116074 N 10.631605 12.187809 3.671236 -0.116770 N 16.107845 7.523878 10.267031 -0.115901 N 27.156942 17.455059 8.989092 -0.116489 N 14.152300 15.574913 3.671236 -0.116475 N 12.587150 8.652913 13.460423 -0.116130 N 19.364353 14.067956 8.989092 -0.116275 N 25.201397 13.164316 10.267031 -0.116291 N 11.414180 7.072058 8.989092 -0.116121 N 16.626233 17.906879 10.267031 -0.116143 N 15.325270 10.832350 3.671236 -0.116419 N 27.939517 15.648810 13.460423 -0.116416 N 19.026367 15.227249 8.372247 -0.116215 N 15.325270 14.897698 3.606320 -0.116386 N 25.539383 12.969180 11.565638 -0.116317 N 11.414180 8.365971 12.843577 -0.116132 N 10.631605 13.542239 3.606320 -0.116716 N 26.321958 16.582708 8.372247 -0.116341 N 18.243792 13.420999 12.843577 -0.116193 N 16.107845 7.914151 11.565638 -0.115934 N 28.277503 16.808103 12.843577 -0.116502 N 16.288247 17.711742 11.565638 -0.116045 N 14.152300 10.155136 3.606320 -0.116526 N 12.587150 6.785117 8.372247 -0.116046 N 18.243792 6.290688 1.094690 -0.116507 N 25.020995 8.396230 10.883877 -0.115861 N 19.544755 13.060161 4.288082 -0.116768 N 8.495658 3.128980 5.566021 -0.116032 N 21.500300 5.009126 10.883877 -0.116323 N 23.065450 11.931126 1.094690 -0.116273 N 16.288247 6.516083 5.566021 -0.116092 N 10.451203 7.419723 4.288082 -0.116457 N 24.238420 13.511981 5.566021 -0.116386 N 19.026367 2.677160 4.288082 -0.116419 N 20.327330 9.751689 10.883877 -0.116092 N 7.713083 4.935229 1.094690 -0.116129 N 16.626233 5.356790 6.182866 -0.116124 N 20.327330 5.686341 10.948793 -0.116310 N 10.113217 7.614859 2.989475 -0.116413 N 24.238420 12.218068 1.711536 -0.116151 N 25.020995 7.041800 10.948793 -0.115914 N 9.330642 4.001331 6.182866 -0.116173 N 17.408808 7.163040 1.711536 -0.116333 N 19.544755 12.669888 2.989475 -0.116692 N 7.375097 3.775936 1.711536 -0.115997 N 19.364353 2.872297 2.989475 -0.116518 N 21.500300 10.428903 10.948793 -0.116008 N 23.065450 13.798922 6.182866 -0.116545 N 8.913150 7.498559 0.311771 -0.248087 N 26.357611 12.865024 3.638778 -0.248906 N 18.208139 7.719015 10.916335 -0.247858 N 17.826300 2.793460 6.965786 -0.248403 N 6.875782 1.617185 3.638778 -0.248522 N 19.863668 3.969735 0.311771 -0.247958 N 20.245507 14.041299 6.965786 -0.248052 N 24.320243 11.247839 10.916335 -0.248488 N 10.950518 6.322285 6.965786 -0.248004 N 24.320243 4.190190 10.916335 -0.248154 N 15.788932 8.674834 3.638778 -0.248461 N 20.245507 11.688749 0.311771 -0.248373 N 26.739450 13.085480 14.243342 -0.248373 N 9.294989 7.719015 10.916335 -0.247896 N 17.444461 12.865024 3.638778 -0.248864 N 17.826300 17.790579 7.589327 -0.248140 N 28.776818 18.966854 10.916335 -0.248170 N 15.788932 16.614304 14.243342 -0.248337 N 15.407093 6.542740 7.589327 -0.248284 N 11.332357 9.336200 3.638778 -0.248247 N 24.702082 14.261754 7.589327 -0.248436 N 11.332357 16.393849 3.638778 -0.248325 N 19.863668 11.909205 10.916335 -0.248050 N 15.407093 8.895290 14.243342 -0.248196 O 17.826300 15.438029 10.916335 -0.612450 O 13.369725 12.865024 3.638778 -0.611208 O 13.369725 7.719015 10.916335 -0.612596 O 26.739450 15.438029 10.916335 -0.611948 O 17.826300 5.146010 3.638778 -0.612032 O 22.282875 7.719015 10.916335 -0.612523 O 22.282875 12.865024 3.638778 -0.611361 O 8.913150 5.146010 3.638778 -0.612256 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 Ni 16.805833 16.027196 12.582750 0.290812 227.851637 0.39379463E+04 0.15027967E+06 27.805294 19.073502 0.312620 1.860350 0.998248 60.585545 178.583101 0.463290 0.346435 -1.190912 0.049887 -0.028769 -0.081377 0.099692 -0.101145 -0.105152 0.000474 -0.053429 0.277607 -0.178119 0.021026 0.157093 37.042345 24.846108 -14.086234 -9.149228 41.692367 -6.425109 44.588560 -0.410580 2 Ni 12.349258 11.097524 3.638778 0.289915 228.053691 0.39414685E+04 0.15044822E+06 27.820125 19.081275 0.313053 1.860228 0.998250 60.613093 178.686574 0.463222 0.346408 -1.190932 0.049442 0.085876 -0.000041 0.099092 0.059505 0.008057 -0.004685 -0.068901 -0.529854 -0.177060 0.019993 0.157067 37.066354 49.725204 -1.038232 0.091964 48.527370 -0.053053 12.946489 0.354736 3 Ni 14.390192 7.129848 9.249920 0.290976 227.701215 0.39355589E+04 0.15016128E+06 27.791166 19.066256 0.312548 1.860408 0.998248 60.571930 178.509272 0.463446 0.346382 -1.190994 -0.049943 0.028836 0.081492 0.099834 -0.027353 -0.052870 0.090847 0.201907 0.277681 -0.178137 0.021141 0.156996 37.020543 49.652033 0.252935 0.992156 16.849873 11.128145 44.559723 -0.406146 4 Ni 27.759917 17.205529 10.916335 0.290117 228.022930 0.39410995E+04 0.15043031E+06 27.817402 19.080256 0.312959 1.860218 0.998251 60.611108 178.677274 0.463240 0.346403 -1.190938 -0.049643 -0.086050 -0.000009 0.099343 0.132778 0.059834 -0.034545 -0.153367 -0.023548 -0.177537 0.020281 0.157256 37.060963 24.853998 13.319089 10.242056 40.233414 -5.913217 46.095475 0.358451 5 Ni 12.349258 14.632524 3.638778 0.289987 228.034679 0.39410298E+04 0.15042701E+06 27.818646 19.080159 0.313061 1.860253 0.998249 60.610121 178.674082 0.463238 0.346406 -1.190935 0.049417 -0.085858 0.000116 0.099064 -0.059484 -0.008150 -0.004686 -0.068827 -0.529665 -0.177004 0.020005 0.156999 37.064773 49.721142 1.033431 -0.092173 48.527346 -0.053138 12.945832 0.354473 6 Ni 14.390192 8.308181 12.582750 0.290917 227.719941 0.39359924E+04 0.15018227E+06 27.792656 19.067384 0.312534 1.860380 0.998249 60.574787 178.521542 0.463428 0.346385 -1.190989 -0.049976 -0.028920 -0.081486 0.099869 0.027256 0.052919 0.090886 0.201942 0.277836 -0.178185 0.021131 0.157055 37.022133 49.656100 -0.254762 -0.996718 16.850527 11.128027 44.559771 -0.406449 7 Ni 18.846767 13.670529 10.916335 0.290678 227.887611 0.39387411E+04 0.15031806E+06 27.808115 19.075498 0.312551 1.860286 0.998250 60.591130 178.606203 0.463262 0.346438 -1.190906 -0.049805 0.086474 0.000005 0.099791 -0.133004 -0.060246 -0.034770 -0.153579 -0.022261 -0.178201 0.020911 0.157290 37.045773 24.846510 -13.317703 -10.234935 40.223749 -5.908384 46.067060 -0.410399 8 Ni 25.718983 14.848863 9.249920 0.290287 227.976944 0.39401169E+04 0.15038285E+06 27.813820 19.077822 0.312983 1.860281 0.998249 60.604094 178.648452 0.463273 0.346401 -1.190944 0.049733 0.028626 0.080984 0.099254 0.100645 0.105025 0.000835 -0.052908 0.277258 -0.177391 0.020390 0.157001 37.056449 24.852967 14.093075 9.147910 41.714497 -6.434384 44.601884 0.357585 9 Ni 11.328792 7.719015 10.916335 0.290862 227.754859 0.39367838E+04 0.15022071E+06 27.795625 19.069564 0.312299 1.860274 0.998251 60.579632 178.543393 0.463390 0.346395 -1.190975 0.099943 0.000065 -0.000007 0.099943 -0.000013 -0.000018 0.069624 0.307225 -0.021644 -0.178334 0.021114 0.157220 37.025681 47.880497 -0.000264 -0.000614 17.150184 11.812498 46.046363 -0.406949 10 Ni 17.826300 16.616363 9.249920 0.290694 227.882824 0.39386028E+04 0.15031139E+06 27.807756 19.075150 0.312614 1.860311 0.998250 60.590148 178.602204 0.463267 0.346438 -1.190907 -0.000093 -0.057691 0.081382 0.099756 -0.073797 -0.052163 -0.091434 -0.148358 0.277929 -0.178227 0.020975 0.157253 37.045520 25.286934 -14.341748 -10.142141 41.259899 -4.705899 44.589728 -0.411080 11 Ni 15.410658 12.865024 3.638778 0.290101 227.998215 0.39403286E+04 0.15039279E+06 27.815417 19.078175 0.313312 1.860356 0.998249 60.605938 178.654390 0.463275 0.346396 -1.190950 -0.098821 -0.000014 -0.000063 0.098821 -0.000020 -0.000017 0.009407 0.137504 -0.528584 -0.176646 0.019797 0.156849 37.060129 47.931526 -0.000707 -0.000040 50.304411 0.106808 12.944449 0.352392 12 Ni 26.739450 14.259696 12.582750 0.290253 227.984480 0.39402351E+04 0.15038847E+06 27.814344 19.078035 0.313030 1.860284 0.998250 60.605279 178.652546 0.463273 0.346399 -1.190947 -0.000091 0.057405 -0.080981 0.099264 0.073212 0.051774 -0.091436 -0.147932 0.277399 -0.177418 0.020323 0.157095 37.057445 25.295630 14.348863 10.147080 41.274022 -4.704501 44.602682 0.357598 13 Ni 18.846767 4.556843 1.972363 0.290436 228.017850 0.39408327E+04 0.15042018E+06 27.819189 19.081057 0.312614 1.860197 0.998251 60.605186 178.669950 0.463169 0.346456 -1.190872 -0.049740 0.028754 0.081299 0.099551 -0.100866 -0.105230 0.000810 -0.053229 0.277620 -0.177786 0.020533 0.157254 37.063699 24.856426 -14.097179 -9.145272 41.728770 -6.440227 44.605902 0.357094 14 Ni 23.303342 9.486515 10.916335 0.290634 227.791772 0.39372081E+04 0.15024122E+06 27.798457 19.070386 0.312714 1.860375 0.998248 60.583569 178.558609 0.463387 0.346387 -1.190979 -0.049851 -0.086288 -0.000018 0.099653 0.059011 0.008100 -0.004693 -0.068397 -0.533559 -0.178293 0.021162 0.157131 37.031031 49.664944 -1.017515 0.092222 48.490748 -0.053095 12.937399 0.351266 15 Ni 21.262408 13.454191 5.305193 0.290273 227.983914 0.39402277E+04 0.15038859E+06 27.814986 19.078546 0.312747 1.860218 0.998250 60.603181 178.648420 0.463246 0.346418 -1.190926 0.049566 -0.028659 -0.081190 0.099347 -0.027432 -0.053305 0.090443 0.200411 0.277261 -0.177171 0.020182 0.156989 37.058648 49.715555 0.259591 1.010331 16.863350 11.137823 44.597040 0.353825 16 Ni 7.892683 3.378510 3.638778 0.290402 227.884867 0.39387506E+04 0.15031620E+06 27.806185 19.074357 0.312828 1.860323 0.998249 60.594149 178.604805 0.463325 0.346396 -1.190961 0.049782 0.086146 -0.000003 0.099495 0.132777 0.060161 -0.034757 -0.153357 -0.022462 -0.177910 0.020839 0.157071 37.043354 24.846373 13.321073 10.231414 40.228122 -5.907763 46.055567 0.353944 17 Ni 23.303342 5.951515 10.916335 0.290834 227.773397 0.39368871E+04 0.15022609E+06 27.797325 19.069859 0.312517 1.860335 0.998250 60.580588 178.548840 0.463383 0.346396 -1.190970 -0.049997 0.086387 0.000059 0.099812 -0.058992 -0.008089 -0.004682 -0.068492 -0.532928 -0.178082 0.021050 0.157033 37.029209 49.666079 1.025676 -0.092109 48.484662 -0.052884 12.936888 0.352067 18 Ni 21.262408 12.275858 1.972363 0.290111 227.985827 0.39402270E+04 0.15038810E+06 27.814757 19.078230 0.312928 1.860270 0.998249 60.604034 178.648917 0.463263 0.346407 -1.190940 0.049424 0.028582 0.081108 0.099187 0.027454 0.053297 0.090491 0.200645 0.277214 -0.177301 0.020279 0.157022 37.058592 49.711690 -0.256809 -1.002753 16.863576 11.138881 44.600509 0.352814 19 Ni 16.805833 6.913510 3.638778 0.290360 227.997207 0.39402977E+04 0.15039390E+06 27.817245 19.079410 0.312803 1.860280 0.998248 60.602292 178.655017 0.463205 0.346443 -1.190889 0.049753 -0.085982 -0.000063 0.099339 -0.132788 -0.060088 -0.034779 -0.153363 -0.022936 -0.177837 0.020676 0.157161 37.061864 24.857855 -13.328929 -10.236746 40.249034 -5.911701 46.078703 0.355673 20 Ni 9.933617 5.735176 5.305193 0.290477 227.903197 0.39392473E+04 0.15034062E+06 27.807948 19.075913 0.312630 1.860239 0.998251 60.596750 178.618535 0.463292 0.346409 -1.190944 -0.049763 -0.028745 -0.081474 0.099703 0.100925 0.105191 0.000742 -0.053437 0.277404 -0.177850 0.020697 0.157153 37.044914 24.844747 14.089440 9.139511 41.708126 -6.436449 44.581868 0.355199 21 Ni 24.323808 12.865024 3.638778 0.290208 227.953805 0.39395792E+04 0.15035646E+06 27.811896 19.076360 0.313166 1.860366 0.998248 60.600309 178.630924 0.463299 0.346396 -1.190955 -0.098931 0.000054 0.000058 0.098931 -0.000007 0.000057 0.068960 0.305701 -0.024310 -0.176961 0.020059 0.156902 37.054758 47.928479 0.000157 0.000759 17.159960 11.820843 46.075834 0.350690 22 Ni 17.826300 3.967676 5.305193 0.290328 228.007662 0.39405114E+04 0.15040416E+06 27.817994 19.079887 0.312879 1.860286 0.998249 60.604014 178.661602 0.463200 0.346442 -1.190890 -0.000024 0.057242 -0.081195 0.099344 -0.073534 -0.051955 -0.091525 -0.148381 0.277465 -0.177899 0.020634 0.157265 37.062856 25.296785 -14.349472 -10.145185 41.281443 -4.711481 44.610341 0.355933 23 Ni 20.241942 7.719015 10.916335 0.290730 227.818177 0.39379139E+04 0.15027591E+06 27.801061 19.072645 0.312295 1.860221 0.998252 60.586944 178.577144 0.463336 0.346407 -1.190954 0.099872 -0.000074 -0.000031 0.099872 0.000053 -0.000030 0.009256 0.136566 -0.533501 -0.178264 0.021064 0.157200 37.033511 47.889143 0.000887 -0.000112 50.272818 0.106561 12.938571 0.352641 24 Ni 8.913150 6.324343 1.972363 0.290539 227.887611 0.39388572E+04 0.15032178E+06 27.806745 19.074919 0.312682 1.860274 0.998251 60.594146 178.607615 0.463306 0.346407 -1.190947 -0.000022 -0.057438 0.081467 0.099679 0.073561 0.051953 -0.091422 -0.148199 0.277228 -0.177815 0.020717 0.157098 37.043787 25.288240 14.344906 10.142000 41.260859 -4.700791 44.582263 0.355389 25 H 7.690266 9.040510 0.733578 0.104261 1.383451 0.10229899E+02 0.10693473E+03 2.076416 1.893631 -1.083397 2.368016 0.996726 3.670800 10.649152 0.445767 1.314470 -0.703284 -0.033990 0.018936 0.035548 0.052702 -0.013449 -0.014575 0.001402 0.004446 0.017366 -0.019864 -0.001443 0.021307 2.150054 2.100478 -0.514684 -0.516469 2.121082 0.441405 2.228602 -0.000262 26 H 9.077152 10.932183 3.769774 0.104026 1.384784 0.10241995E+02 0.10709164E+03 2.077556 1.894596 -1.083732 2.367622 0.996720 3.673119 10.657015 0.445713 1.314256 -0.703321 -0.018083 -0.048971 0.006990 0.052669 0.006961 -0.000140 -0.006227 -0.017105 -0.056513 -0.019913 -0.001408 0.021321 2.151269 1.777564 0.233586 0.012534 3.094828 -0.016685 1.581416 -0.000045 27 H 17.662298 7.198239 9.050369 0.104289 1.382558 0.10222062E+02 0.10683180E+03 2.075402 1.892802 -1.083346 2.368065 0.996727 3.670368 10.646673 0.445904 1.314326 -0.703307 0.018099 -0.009741 -0.048538 0.052711 -0.002186 -0.006626 0.006695 0.019441 0.053341 -0.019854 -0.001452 0.021305 2.148958 1.775774 -0.089535 -0.215714 1.737442 0.461895 2.933659 -0.000258 28 H 19.049184 3.705127 8.278948 0.104068 1.382811 0.10224990E+02 0.10687242E+03 2.075637 1.893035 -1.083834 2.367617 0.996718 3.672750 10.654858 0.445880 1.314273 -0.703299 0.033990 0.039781 0.005991 0.052666 0.018242 0.007837 -0.002347 -0.006141 -0.014308 -0.019897 -0.001420 0.021318 2.149187 2.099629 0.657987 0.312861 2.492965 0.309278 1.854967 -0.000012 29 H 4.928972 2.110893 3.769774 0.104086 1.383922 0.10234527E+02 0.10699537E+03 2.076711 1.893904 -1.084059 2.367517 0.996717 3.672928 10.655987 0.445789 1.314254 -0.703312 -0.033395 0.040124 0.006994 0.052670 -0.010887 -0.005324 0.003233 -0.003498 -0.056469 -0.019899 -0.001414 0.021313 2.150365 2.562062 -0.686737 -0.020713 2.308142 -0.002502 1.580889 -0.000009 30 H 3.984178 4.257808 0.733578 0.104246 1.381583 0.10213798E+02 0.10672632E+03 2.074508 1.892082 -1.083233 2.368084 0.996728 3.670593 10.647184 0.445962 1.314389 -0.703283 0.033372 0.019978 0.035555 0.052697 0.008649 0.008504 0.011918 0.021063 0.017354 -0.019857 -0.001449 0.021306 2.147980 2.558958 0.248045 0.639531 1.658589 0.226214 2.226395 -0.000262 31 H 20.423592 12.526417 8.278948 0.104143 1.384102 0.10235866E+02 0.10701196E+03 2.076965 1.894105 -1.083506 2.367857 0.996724 3.671869 10.652753 0.445742 1.314361 -0.703304 0.017484 -0.049326 0.005974 0.052673 -0.011765 -0.005932 -0.005618 -0.028493 -0.014331 -0.019865 -0.001437 0.021302 2.150626 1.825880 -0.499863 0.111533 2.769919 -0.426055 1.856080 -0.000260 32 H 24.142158 11.980940 9.050369 0.104181 1.384085 0.10235657E+02 0.10700947E+03 2.076964 1.894094 -1.083767 2.367743 0.996722 3.671847 10.652750 0.445739 1.314373 -0.703301 -0.017465 -0.010772 -0.048534 0.052694 0.009535 0.009118 0.002376 -0.005953 0.053384 -0.019890 -0.001429 0.021318 2.150642 1.825869 0.061461 0.508481 1.689824 -0.044188 2.936232 -0.000008 33 H 9.549549 6.925500 8.278948 0.104200 1.383930 0.10234244E+02 0.10699008E+03 2.076765 1.893936 -1.083498 2.367907 0.996725 3.671326 10.650708 0.445771 1.314336 -0.703312 -0.051470 0.009549 0.005971 0.052688 -0.006465 -0.001889 0.007934 0.034605 -0.014362 -0.019849 -0.001450 0.021299 2.150410 2.966481 -0.158842 -0.424708 1.628842 0.116420 1.855907 -0.000267 34 H 7.217869 3.977866 9.050369 0.104205 1.383914 0.10234150E+02 0.10698952E+03 2.076789 1.893955 -1.083641 2.367835 0.996724 3.671481 10.651395 0.445757 1.314373 -0.703302 -0.000627 0.020517 -0.048531 0.052694 -0.007334 -0.002494 -0.009082 -0.013513 0.053371 -0.019869 -0.001442 0.021311 2.150441 1.670483 0.028178 -0.292461 1.844934 -0.418192 2.935906 -0.000266 35 H 17.189901 10.113967 3.769774 0.104121 1.382459 0.10221740E+02 0.10683083E+03 2.075365 1.892792 -1.083779 2.367688 0.996721 3.672326 10.653527 0.445884 1.314354 -0.703282 0.051456 0.008856 0.006968 0.052676 0.003926 0.005456 0.002995 0.020610 -0.056481 -0.019902 -0.001413 0.021314 2.148918 2.964087 0.452851 0.008176 1.902616 0.019170 1.580050 -0.000011 36 H 19.521581 9.858725 0.733578 0.104129 1.383430 0.10229996E+02 0.10693593E+03 2.076235 1.893498 -1.083562 2.367805 0.996723 3.672110 10.652935 0.445833 1.314273 -0.703311 0.000589 -0.038879 0.035533 0.052674 0.004823 0.006084 -0.013320 -0.025533 0.017397 -0.019891 -0.001419 0.021310 2.149857 1.670093 0.266218 -0.123999 2.551084 -0.667841 2.228394 -0.000007 37 H 19.521581 15.871323 6.543979 0.104183 1.383855 0.10233612E+02 0.10698291E+03 2.076764 1.893932 -1.083393 2.367948 0.996725 3.671496 10.651527 0.445748 1.314410 -0.703295 0.000609 0.038876 -0.035546 0.052681 -0.004810 -0.006069 -0.013319 -0.025520 0.017350 -0.019865 -0.001437 0.021303 2.150417 1.670458 -0.266331 0.124054 2.551804 -0.668112 2.228990 -0.000261 38 H 17.189901 15.616081 3.507782 0.104126 1.384416 0.10238657E+02 0.10704904E+03 2.077294 1.894369 -1.083893 2.367632 0.996720 3.672504 10.655182 0.445707 1.314369 -0.703299 0.051456 -0.008865 -0.006986 0.052680 -0.003929 -0.005463 0.002995 0.020609 -0.056462 -0.019897 -0.001416 0.021314 2.151002 2.967412 -0.453550 -0.008190 1.904353 0.019194 1.581241 -0.000013 39 H 25.044169 11.460164 12.782300 0.104154 1.383503 0.10230664E+02 0.10694440E+03 2.076285 1.893543 -1.083847 2.367677 0.996721 3.672127 10.652978 0.445835 1.314249 -0.703316 -0.000606 -0.020505 0.048530 0.052687 0.007350 0.002502 -0.009088 -0.013541 0.053379 -0.019894 -0.001426 0.021319 2.149908 1.670136 -0.028164 0.292344 1.844516 -0.418025 2.935073 -0.000008 40 H 27.375849 8.512530 13.553721 0.104197 1.381974 0.10217329E+02 0.10677194E+03 2.074838 1.892361 -1.083391 2.367960 0.996726 3.671146 10.649056 0.445948 1.314323 -0.703295 -0.051471 -0.009527 -0.005969 0.052685 0.006458 0.001890 0.007937 0.034616 -0.014361 -0.019854 -0.001447 0.021301 2.148327 2.963159 0.158598 0.424055 1.627577 0.116230 1.854247 -0.000261 41 H 26.903452 14.797865 3.507782 0.104059 1.383781 0.10233137E+02 0.10697649E+03 2.076518 1.893735 -1.083673 2.367681 0.996720 3.672747 10.655015 0.445826 1.314198 -0.703324 -0.018084 0.048980 -0.006971 0.052675 -0.006966 0.000138 -0.006223 -0.017099 -0.056519 -0.019914 -0.001408 0.021321 2.150161 1.776729 -0.233416 -0.012525 3.092988 -0.016685 1.580765 -0.000042 42 H 25.516566 16.689539 6.543979 0.104168 1.382099 0.10218464E+02 0.10678786E+03 2.075022 1.892505 -1.083535 2.367854 0.996723 3.671662 10.651111 0.445913 1.314376 -0.703280 -0.033975 -0.018941 -0.035536 0.052687 0.013466 0.014583 0.001391 0.004424 0.017411 -0.019894 -0.001422 0.021316 2.148545 2.099026 0.514086 0.515876 2.119599 0.440901 2.227011 -0.000009 43 H 19.049184 11.732902 13.553721 0.104157 1.384186 0.10236636E+02 0.10702206E+03 2.077051 1.894177 -1.083703 2.367772 0.996721 3.671928 10.653034 0.445733 1.314363 -0.703303 0.034005 -0.039790 -0.005981 0.052682 -0.018227 -0.007824 -0.002335 -0.006114 -0.014339 -0.019867 -0.001440 0.021307 2.150717 2.101102 -0.658756 -0.313232 2.494887 0.309641 1.856162 -0.000266 44 H 17.662298 8.239791 12.782300 0.104253 1.383584 0.10231129E+02 0.10694966E+03 2.076464 1.893683 -1.083421 2.367996 0.996726 3.670782 10.648833 0.445788 1.314384 -0.703303 0.018098 0.009720 0.048535 0.052704 0.002182 0.006620 0.006692 0.019437 0.053354 -0.019852 -0.001451 0.021304 2.150092 1.776628 0.089601 0.215873 1.738244 0.462276 2.935404 -0.000260 45 H 29.336742 18.349642 13.553721 0.104056 1.384691 0.10241215E+02 0.10708159E+03 2.077488 1.894546 -1.083756 2.367644 0.996720 3.672879 10.656270 0.445710 1.314286 -0.703316 0.017464 0.049317 -0.005987 0.052659 0.011774 0.005946 -0.005622 -0.028511 -0.014298 -0.019890 -0.001420 0.021310 2.151188 1.826311 0.500054 -0.111567 2.770698 -0.426216 1.856555 -0.000009 46 H 33.055308 18.895119 12.782300 0.104269 1.383446 0.10229854E+02 0.10693378E+03 2.076381 1.893604 -1.083468 2.367982 0.996727 3.670757 10.648887 0.445780 1.314438 -0.703291 -0.017485 0.010787 0.048539 0.052708 -0.009519 -0.009115 0.002383 -0.005935 0.053362 -0.019867 -0.001444 0.021311 2.150015 1.825390 -0.061426 -0.508265 1.689373 -0.044155 2.935283 -0.000262 47 H 13.842122 8.181126 3.507782 0.104047 1.382972 0.10226503E+02 0.10689276E+03 2.075825 1.893194 -1.084010 2.367510 0.996717 3.673132 10.656377 0.445852 1.314299 -0.703291 -0.033380 -0.040124 -0.006994 0.052660 0.010887 0.005323 0.003231 -0.003489 -0.056483 -0.019903 -0.001411 0.021314 2.149395 2.560771 0.686221 0.020692 2.307059 -0.002508 1.580355 -0.000011 48 H 12.897328 6.034211 6.543979 0.104286 1.382512 0.10221635E+02 0.10682642E+03 2.075371 1.892774 -1.083268 2.368099 0.996729 3.670359 10.646672 0.445902 1.314342 -0.703304 0.033386 -0.019979 -0.035556 0.052707 -0.008649 -0.008504 0.011920 0.021051 0.017358 -0.019854 -0.001452 0.021306 2.148927 2.560218 -0.248234 -0.639998 1.659174 0.226387 2.227387 -0.000265 49 H 27.962334 11.543529 13.821535 0.104063 1.384698 0.10241296E+02 0.10708274E+03 2.077499 1.894556 -1.083808 2.367629 0.996718 3.672909 10.656406 0.445708 1.314290 -0.703315 0.033981 -0.018900 -0.035518 0.052663 -0.013469 -0.014579 0.001391 0.004416 0.017369 -0.019891 -0.001420 0.021311 2.151197 2.101551 -0.515057 -0.516828 2.122217 0.441683 2.229823 0.000028 50 H 26.575448 9.651856 10.785339 0.104300 1.383189 0.10227508E+02 0.10690231E+03 2.076082 1.893358 -1.083261 2.368113 0.996729 3.670203 10.646666 0.445823 1.314398 -0.703302 0.018091 0.049018 -0.007002 0.052717 0.006978 -0.000152 -0.006235 -0.017116 -0.056336 -0.019859 -0.001452 0.021311 2.149691 1.776312 0.233350 0.012515 3.092301 -0.016679 1.580459 0.000193 51 H 17.990302 13.385800 5.504744 0.104022 1.384007 0.10235200E+02 0.10700278E+03 2.076678 1.893877 -1.083710 2.367634 0.996719 3.673040 10.655881 0.445830 1.314130 -0.703338 -0.018097 0.009738 0.048491 0.052666 -0.002191 -0.006610 0.006727 0.019523 0.053371 -0.019909 -0.001409 0.021318 2.150322 1.776865 -0.089620 -0.215903 1.738419 0.462312 2.935682 -0.000003 52 H 16.603416 16.878912 6.276165 0.104267 1.381511 0.10213101E+02 0.10671744E+03 2.074446 1.892021 -1.083406 2.368011 0.996727 3.670571 10.647109 0.445967 1.314395 -0.703280 -0.034001 -0.039822 -0.006015 0.052707 0.018235 0.007817 -0.002346 -0.006130 -0.014365 -0.019874 -0.001442 0.021316 2.147928 2.098445 0.657470 0.312603 2.491435 0.309064 1.853904 0.000199 53 H 30.723628 18.473146 10.785339 0.104208 1.382791 0.10224130E+02 0.10685812E+03 2.075552 1.892929 -1.083161 2.368081 0.996728 3.670858 10.648105 0.445914 1.314237 -0.703324 0.033364 -0.040183 -0.006987 0.052694 -0.010899 -0.005320 0.003233 -0.003504 -0.056374 -0.019867 -0.001442 0.021310 2.149112 2.560433 -0.686208 -0.020707 2.306769 -0.002495 1.580135 0.000034 54 H 31.668422 16.326231 13.821535 0.104131 1.382535 0.10222529E+02 0.10684088E+03 2.075419 1.892851 -1.083998 2.367592 0.996719 3.672360 10.653634 0.445883 1.314334 -0.703287 -0.033405 -0.019970 -0.035503 0.052680 0.008650 0.008494 0.011939 0.021103 0.017389 -0.019893 -0.001424 0.021316 2.148966 2.560235 0.248185 0.639914 1.659236 0.226362 2.227426 0.000201 55 H 15.229008 8.057622 6.276165 0.104220 1.383815 0.10233247E+02 0.10697822E+03 2.076721 1.893892 -1.083756 2.367789 0.996723 3.671480 10.651462 0.445755 1.314402 -0.703295 -0.017468 0.049353 -0.006028 0.052699 -0.011774 -0.005946 -0.005599 -0.028526 -0.014345 -0.019883 -0.001433 0.021317 2.150382 1.825679 -0.499791 0.111528 2.769591 -0.425995 1.855876 0.000196 56 H 11.510442 8.603099 5.504744 0.104102 1.384306 0.10237664E+02 0.10703471E+03 2.077096 1.894215 -1.083465 2.367836 0.996723 3.672155 10.653534 0.445752 1.314283 -0.703319 0.017482 0.010815 0.048489 0.052667 0.009521 0.009115 0.002356 -0.005938 0.053366 -0.019875 -0.001429 0.021303 2.150765 1.825980 0.061475 0.508507 1.689922 -0.044189 2.936393 0.000031 57 H 26.103051 13.658539 6.276165 0.104166 1.383984 0.10234719E+02 0.10699758E+03 2.076884 1.894023 -1.083566 2.367832 0.996724 3.671857 10.652794 0.445741 1.314394 -0.703295 0.051465 -0.009523 -0.006017 0.052684 -0.006454 -0.001885 0.007960 0.034654 -0.014303 -0.019891 -0.001417 0.021308 2.150566 2.966753 -0.158863 -0.424764 1.628923 0.116435 1.856022 -0.000012 58 H 28.434731 16.606173 5.504744 0.104158 1.383891 0.10233916E+02 0.10698709E+03 2.076796 1.893952 -1.083364 2.367930 0.996725 3.671760 10.652407 0.445748 1.314399 -0.703295 0.000597 -0.020549 0.048503 0.052679 -0.007342 -0.002520 -0.009079 -0.013542 0.053363 -0.019889 -0.001419 0.021309 2.150463 1.670481 0.028181 -0.292457 1.844960 -0.418219 2.935948 -0.000008 59 H 18.462699 10.470072 10.785339 0.104173 1.382219 0.10219547E+02 0.10680041E+03 2.075026 1.892523 -1.083638 2.367817 0.996723 3.671487 10.650142 0.445947 1.314262 -0.703306 -0.051467 -0.008820 -0.007007 0.052685 0.003929 0.005468 0.002990 0.020633 -0.056345 -0.019860 -0.001448 0.021308 2.148525 2.963452 0.452717 0.008175 1.902289 0.019166 1.579834 0.000237 60 H 16.131019 10.725314 13.821535 0.104165 1.383479 0.10230453E+02 0.10694081E+03 2.076208 1.893487 -1.083849 2.367697 0.996721 3.671885 10.651933 0.445858 1.314198 -0.703328 -0.000619 0.038914 -0.035512 0.052686 0.004796 0.006087 -0.013328 -0.025518 0.017365 -0.019873 -0.001440 0.021313 2.149812 1.670082 0.266216 -0.123994 2.551027 -0.667799 2.228326 0.000237 61 H 16.131019 4.712716 8.011134 0.104190 1.384027 0.10235192E+02 0.10700343E+03 2.076905 1.894050 -1.083807 2.367734 0.996722 3.671810 10.652599 0.445745 1.314372 -0.703301 -0.000602 -0.038925 0.035512 0.052693 -0.004803 -0.006093 -0.013330 -0.025527 0.017385 -0.019886 -0.001432 0.021318 2.150574 1.670575 -0.266368 0.124063 2.552000 -0.668176 2.229148 0.000195 62 H 18.462699 4.967958 11.047331 0.104166 1.383940 0.10234290E+02 0.10699025E+03 2.076731 1.893907 -1.083297 2.367974 0.996726 3.671419 10.650820 0.445789 1.314289 -0.703321 -0.051469 0.008795 0.006995 0.052682 -0.003936 -0.005459 0.002992 0.020618 -0.056355 -0.019861 -0.001441 0.021303 2.150372 2.966432 -0.453334 -0.008190 1.903807 0.019191 1.580877 0.000031 63 H 10.608431 9.123875 1.772813 0.104133 1.383304 0.10228812E+02 0.10691957E+03 2.076051 1.893349 -1.083373 2.367909 0.996724 3.671780 10.651493 0.445868 1.314218 -0.703324 0.000614 0.020555 -0.048494 0.052674 0.007334 0.002515 -0.009078 -0.013530 0.053359 -0.019878 -0.001428 0.021306 2.149649 1.669953 -0.028166 0.292280 1.844318 -0.417958 2.934677 0.000035 64 H 8.276751 12.071509 1.001392 0.104176 1.382235 0.10219732E+02 0.10680452E+03 2.075151 1.892615 -1.083890 2.367684 0.996721 3.671890 10.651975 0.445902 1.314366 -0.703281 0.051465 0.009543 0.006035 0.052689 0.006460 0.001876 0.007955 0.034663 -0.014328 -0.019891 -0.001425 0.021316 2.148687 2.963720 0.158641 0.424177 1.627792 0.116264 1.854549 0.000198 65 H 8.749148 5.786174 11.047331 0.104223 1.382995 0.10226050E+02 0.10688310E+03 2.075747 1.893100 -1.083559 2.367902 0.996724 3.671032 10.648820 0.445897 1.314227 -0.703326 0.018091 -0.048998 0.007010 0.052700 -0.006975 0.000151 -0.006234 -0.017113 -0.056342 -0.019860 -0.001449 0.021309 2.149318 1.776073 -0.233268 -0.012515 3.091613 -0.016682 1.580268 0.000232 66 H 10.136034 3.894500 8.011134 0.104125 1.382619 0.10223245E+02 0.10684925E+03 2.075440 1.892872 -1.083912 2.367638 0.996718 3.672236 10.652998 0.445901 1.314271 -0.703301 0.034000 0.018910 0.035513 0.052676 0.013454 0.014583 0.001395 0.004447 0.017352 -0.019874 -0.001438 0.021313 2.148969 2.099427 0.514224 0.515991 2.120040 0.440995 2.227441 0.000235 67 H 16.603416 8.851137 1.001392 0.104203 1.383647 0.10231682E+02 0.10695802E+03 2.076579 1.893767 -1.083354 2.367974 0.996726 3.671339 10.650944 0.445762 1.314429 -0.703290 -0.033980 0.039822 0.006004 0.052693 -0.018234 -0.007834 -0.002346 -0.006150 -0.014320 -0.019888 -0.001423 0.021312 2.150234 2.100644 -0.658572 -0.313126 2.494322 0.309550 1.855737 -0.000011 68 H 17.990302 12.344248 1.772813 0.104096 1.384254 0.10237139E+02 0.10702845E+03 2.077077 1.894187 -1.083450 2.367824 0.996724 3.672297 10.654103 0.445745 1.314312 -0.703311 -0.018096 -0.009751 -0.048506 0.052681 0.002191 0.006610 0.006724 0.019518 0.053372 -0.019906 -0.001411 0.021317 2.150765 1.777157 0.089652 0.215990 1.738716 0.462493 2.936422 -0.000044 69 H 6.315858 2.234397 1.001392 0.104275 1.383419 0.10229582E+02 0.10692976E+03 2.076317 1.893551 -1.083478 2.367976 0.996727 3.670668 10.648418 0.445798 1.314400 -0.703299 -0.017476 -0.049364 0.006020 0.052711 0.011765 0.005939 -0.005594 -0.028523 -0.014366 -0.019869 -0.001444 0.021314 2.149949 1.825328 0.499652 -0.111513 2.769006 -0.425890 1.855513 0.000198 70 H 2.597292 1.688920 1.772813 0.104047 1.384705 0.10241363E+02 0.10708366E+03 2.077506 1.894562 -1.083747 2.367647 0.996719 3.672972 10.656613 0.445707 1.314290 -0.703314 0.017474 -0.010803 -0.048482 0.052656 -0.009531 -0.009120 0.002349 -0.005945 0.053373 -0.019888 -0.001418 0.021306 2.151206 1.826337 -0.061507 -0.508644 1.690249 -0.044202 2.937031 0.000032 71 H 21.810478 12.402913 11.047331 0.104294 1.381234 0.10210588E+02 0.10668415E+03 2.074152 1.891779 -1.083181 2.368148 0.996730 3.670055 10.645108 0.446001 1.314381 -0.703285 0.033400 0.040180 0.006992 0.052715 0.010905 0.005324 0.003243 -0.003528 -0.056361 -0.019866 -0.001452 0.021318 2.147606 2.558477 0.685484 0.020677 2.305076 -0.002494 1.579266 0.000201 72 H 22.755272 14.549828 8.011134 0.104046 1.384077 0.10235954E+02 0.10701336E+03 2.076804 1.893990 -1.083967 2.367532 0.996717 3.673139 10.656538 0.445798 1.314190 -0.703325 -0.033369 0.019967 0.035508 0.052659 -0.008644 -0.008490 0.011930 0.021129 0.017380 -0.019894 -0.001414 0.021308 2.150455 2.562169 -0.248451 -0.640576 1.660188 0.226618 2.229009 0.000033 73 C 8.253220 8.644267 0.106252 0.093189 26.099195 0.31495507E+03 0.68912758E+04 7.779310 5.967462 0.292577 2.102527 0.999821 26.514414 75.665604 0.660227 0.423996 -1.050193 0.022362 -0.036245 -0.015670 0.045380 0.008993 -0.004644 0.025601 0.039542 -0.032124 -0.039699 0.012590 0.027109 8.866808 6.680514 -3.029646 -1.913996 9.743926 -0.689639 10.175984 0.001202 74 C 9.360590 11.817091 3.706023 0.092885 26.114072 0.31513803E+03 0.68964896E+04 7.782268 5.969107 0.292353 2.102219 0.999822 26.527590 75.717364 0.660130 0.423984 -1.050168 -0.008048 0.044606 0.004177 0.045519 0.013643 -0.001399 -0.005139 -0.047536 0.073458 -0.039648 0.012746 0.026902 8.870843 10.687751 -0.129005 0.137033 11.764586 0.012643 4.160193 -0.002351 75 C 17.378860 7.433102 9.905919 0.093180 26.098373 0.31496587E+03 0.68914757E+04 7.779060 5.967640 0.292620 2.102554 0.999821 26.512860 75.657543 0.660214 0.424007 -1.050200 0.008149 0.018707 0.040550 0.045395 -0.003210 -0.013294 -0.008289 -0.056222 0.048026 -0.039744 0.012559 0.027185 8.866209 10.681323 -0.085964 0.167993 5.011099 2.398150 10.906205 0.001188 76 C 18.486230 2.981598 8.114475 0.092861 26.114497 0.31517791E+03 0.68975083E+04 7.782593 5.969810 0.292295 2.102246 0.999821 26.525938 75.710862 0.660044 0.424030 -1.050151 -0.022266 -0.027023 -0.029016 0.045475 0.001505 -0.009941 0.018732 0.020070 -0.090240 -0.039663 0.012662 0.027001 8.870984 6.682717 2.814770 2.219400 9.698197 -0.673872 10.232040 -0.002327 77 C 5.553606 1.422975 3.706023 0.092829 26.115798 0.31517574E+03 0.68974978E+04 7.782855 5.969727 0.292184 2.102191 0.999821 26.527488 75.717244 0.660055 0.424021 -1.050149 0.042610 -0.015304 0.004181 0.045467 -0.027374 -0.003775 0.003771 0.000299 0.073854 -0.039683 0.012680 0.027003 8.871406 11.608329 -0.401462 -0.057669 10.845411 -0.125010 4.160478 -0.002326 78 C 3.359544 3.968397 0.106252 0.093249 26.098765 0.31498213E+03 0.68919719E+04 7.779447 5.968039 0.292825 2.102632 0.999821 26.512904 75.660291 0.660146 0.424042 -1.050171 -0.042584 -0.001182 -0.015669 0.045390 0.012605 0.024471 -0.008784 -0.035454 -0.032027 -0.039692 0.012564 0.027128 8.866780 11.601830 0.187580 0.357945 4.822762 2.002124 10.175747 0.001197 79 C 20.078475 13.375714 8.114475 0.093076 26.104628 0.31502461E+03 0.68932613E+04 7.780469 5.968165 0.292594 2.102464 0.999821 26.518995 75.684223 0.660172 0.424003 -1.050176 -0.012148 0.032757 -0.029014 0.045413 0.007991 0.021223 -0.000661 -0.012481 -0.090267 -0.039671 0.012602 0.027069 8.868286 6.504758 -2.712765 -1.691890 9.872576 -1.585059 10.227523 0.001223 80 C 24.487275 12.108973 9.905919 0.092966 26.108115 0.31506911E+03 0.68944896E+04 7.781055 5.968497 0.292413 2.102339 0.999821 26.522026 75.694663 0.660168 0.423990 -1.050182 0.012219 -0.016350 0.040610 0.045451 -0.022679 -0.000463 0.015563 0.033605 0.048500 -0.039719 0.012654 0.027064 8.869079 6.505069 2.499419 1.994118 9.192117 -1.344512 10.910051 -0.002327 81 C 10.457621 6.799732 8.114475 0.093120 26.100916 0.31498256E+03 0.68920143E+04 7.779486 5.967647 0.292737 2.102540 0.999821 26.516155 75.670854 0.660230 0.423985 -1.050201 0.034456 -0.005777 -0.029034 0.045426 -0.009455 -0.011180 -0.018079 -0.007719 -0.090429 -0.039733 0.012551 0.027182 8.866866 11.378122 -0.102182 -0.527211 4.996684 2.257280 10.225792 0.001174 82 C 7.156190 3.614969 9.905919 0.093012 26.105310 0.31503929E+03 0.68936169E+04 7.780472 5.968234 0.292504 2.102416 0.999820 26.519403 75.683929 0.660185 0.423993 -1.050189 -0.020370 -0.002388 0.040542 0.045434 0.025904 0.013784 -0.007380 0.022539 0.048287 -0.039730 0.012593 0.027138 8.868161 6.355414 -2.413045 -2.161200 9.340506 -1.054316 10.908564 0.001190 83 C 16.281829 9.916978 3.706023 0.092972 26.111361 0.31513321E+03 0.68962709E+04 7.782053 5.969430 0.292254 2.102282 0.999821 26.523228 75.701177 0.660060 0.424036 -1.050149 -0.034541 -0.029242 0.004062 0.045439 0.013779 0.005107 0.001362 0.047193 0.073863 -0.039636 0.012676 0.026960 8.870415 11.381802 0.530336 -0.079543 11.069196 0.112445 4.160246 -0.002303 84 C 19.583260 10.544380 0.106252 0.093019 26.108400 0.31507814E+03 0.68947545E+04 7.781290 5.968748 0.292387 2.102353 0.999820 26.521632 75.694554 0.660125 0.424013 -1.050165 0.020205 0.037526 -0.015719 0.045426 -0.021527 -0.019822 -0.016866 -0.004305 -0.031913 -0.039649 0.012667 0.026982 8.869465 6.356258 2.842386 1.555176 10.072849 -1.312619 10.179287 -0.002315 85 C 19.583260 15.185669 7.171304 0.093130 26.102452 0.31499615E+03 0.68924576E+04 7.780017 5.967880 0.292537 2.102478 0.999820 26.517186 75.677158 0.660193 0.424000 -1.050181 0.020251 -0.037484 0.015656 0.045390 0.021606 0.019819 -0.016828 -0.004163 -0.031959 -0.039663 0.012597 0.027066 8.867740 6.355066 -2.841669 -1.554646 10.070888 -1.312612 10.177267 0.001210 86 C 16.281829 15.813070 3.571534 0.092921 26.110843 0.31509942E+03 0.68953640E+04 7.781637 5.968775 0.292244 2.102255 0.999821 26.524231 75.703749 0.660150 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0.31512985E+03 0.68962390E+04 7.782158 5.969211 0.292336 2.102247 0.999822 26.525700 75.710612 0.660097 0.424009 -1.050156 -0.008046 -0.044599 -0.004082 0.045503 -0.013643 0.001381 -0.005116 -0.047522 0.073498 -0.039649 0.012758 0.026891 8.870675 10.687808 0.129247 -0.137130 11.763984 0.012620 4.160232 -0.002337 90 C 26.079520 17.085781 7.171304 0.093050 26.107538 0.31508578E+03 0.68949246E+04 7.781238 5.968963 0.292433 2.102386 0.999821 26.520175 75.689022 0.660093 0.424034 -1.050158 0.022406 0.036249 0.015731 0.045426 -0.008898 0.004689 0.025610 0.039430 -0.031980 -0.039660 0.012670 0.026989 8.869334 6.681710 3.030176 1.913754 9.747112 -0.691328 10.179181 -0.002312 91 C 18.486230 12.456431 13.718194 0.092998 26.106308 0.31504927E+03 0.68939155E+04 7.780696 5.968329 0.292448 2.102388 0.999821 26.520267 75.687754 0.660177 0.423993 -1.050185 -0.022225 0.026968 0.029037 0.045436 -0.001435 0.010016 0.018729 0.020197 -0.090336 -0.039705 0.012586 0.027119 8.868495 6.681557 -2.814862 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16.070680 -2.562513 0.051734 14.327219 -0.032549 4.784585 0.003405 168 N 23.065450 13.798922 6.182866 -0.116545 38.344212 0.47833460E+03 0.11366916E+05 9.640171 7.129350 0.056265 2.040056 0.999588 27.412204 75.896719 0.646839 0.398473 -1.090236 0.130889 -0.008714 -0.005605 0.131298 -0.009202 -0.034346 0.033784 0.022821 0.109664 -0.044808 -0.022676 0.067485 11.738334 16.086556 0.806719 2.437163 5.828628 2.976978 13.299819 0.004123 169 N 8.913150 7.498559 0.311771 -0.248087 42.207550 0.55672284E+03 0.13746372E+05 10.292281 7.708618 -0.174790 1.956167 0.998451 29.001560 81.949578 0.619743 0.400263 -1.088611 0.000067 0.053246 -0.075191 0.092135 -0.016794 -0.011886 0.032686 0.008368 -0.054532 -0.041300 -0.001208 0.042507 12.496771 7.229845 -1.595158 -1.128169 13.440903 -4.776796 16.819565 0.010923 170 N 26.357611 12.865024 3.638778 -0.248906 42.245057 0.55720453E+03 0.13761969E+05 10.299866 7.712928 -0.175728 1.955707 0.998449 29.018082 82.021476 0.619420 0.400364 -1.088484 0.092315 0.000012 0.000047 0.092315 -0.000016 -0.000009 0.000158 -0.083806 -0.003440 -0.041330 -0.001147 0.042477 12.508102 20.220062 -0.000359 -0.000077 10.967657 0.685188 6.336586 0.012382 171 N 18.208139 7.719015 10.916335 -0.247858 42.193038 0.55655430E+03 0.13740821E+05 10.289049 7.706924 -0.174355 1.956343 0.998455 28.995671 81.922002 0.619891 0.400208 -1.088676 -0.092061 -0.000049 0.000006 0.092061 -0.000013 -0.000010 0.013803 -0.044924 0.112903 -0.041279 -0.001255 0.042534 12.491646 20.186177 -0.000181 -0.000308 7.274780 1.986574 10.013981 0.010907 172 N 17.826300 2.793460 6.965786 -0.248403 42.224777 0.55692171E+03 0.13752963E+05 10.296057 7.710582 -0.175211 1.955967 0.998449 29.009218 81.985034 0.619573 0.400324 -1.088534 0.000064 -0.053287 0.075244 0.092202 0.016771 0.011872 0.032672 0.008294 -0.054423 -0.041256 -0.001215 0.042471 12.502871 7.231707 1.594938 1.128032 13.447146 -4.782292 16.829759 0.011779 173 N 6.875782 1.617185 3.638778 -0.248522 42.230189 0.55700519E+03 0.13755361E+05 10.296252 7.710693 -0.174491 1.956118 0.998453 29.011553 81.989161 0.619633 0.400275 -1.088581 -0.046093 -0.079856 0.000020 0.092204 -0.036222 0.000097 -0.000065 0.041838 -0.003781 -0.041198 -0.001261 0.042459 12.502877 13.276197 4.003066 0.592969 17.898188 -0.342318 6.334245 0.011725 174 N 19.863668 3.969735 0.311771 -0.247958 42.200709 0.55663112E+03 0.13743702E+05 10.291725 7.708407 -0.175557 1.955998 0.998447 28.998989 81.944231 0.619693 0.400307 -1.088568 0.046068 -0.026613 -0.075214 0.092129 0.012018 0.034283 -0.006095 0.024845 -0.054678 -0.041377 -0.001136 0.042513 12.495983 13.268265 -1.892352 -3.573446 7.401177 3.364990 16.818506 0.010889 175 N 20.245507 14.041299 6.965786 -0.248052 42.207785 0.55671245E+03 0.13746429E+05 10.293492 7.709387 -0.176100 1.955823 0.998442 29.001782 81.958485 0.619594 0.400350 -1.088522 -0.046113 0.026596 0.075242 0.092169 -0.004768 0.022409 -0.026638 -0.033230 -0.054605 -0.041347 -0.001162 0.042509 12.498559 10.508518 -3.487712 -4.701747 10.165128 1.412111 16.822031 0.010791 176 N 24.320243 11.247839 10.916335 -0.248488 42.225868 0.55696788E+03 0.13753949E+05 10.294871 7.709987 -0.174084 1.956235 0.998458 29.009664 81.977298 0.619727 0.400229 -1.088633 0.046075 0.079862 0.000008 0.092200 -0.019437 0.011964 -0.006909 0.022437 0.112605 -0.041210 -0.001247 0.042457 12.500683 10.510008 5.597651 1.721193 16.973346 -0.993750 10.018694 0.011677 177 N 10.950518 6.322285 6.965786 -0.248004 42.201434 0.55665933E+03 0.13744341E+05 10.291132 7.708151 -0.175032 1.956122 0.998451 28.999223 81.940227 0.619768 0.400260 -1.088618 0.046075 0.026657 0.075190 0.092125 -0.012043 -0.034277 -0.006082 0.024843 -0.054631 -0.041365 -0.001149 0.042514 12.494739 13.267602 1.891384 3.571395 7.400304 3.364484 16.816311 0.010915 178 N 24.320243 4.190190 10.916335 -0.248154 42.208627 0.55675028E+03 0.13747010E+05 10.291789 7.708331 -0.174172 1.956312 0.998456 29.002093 81.946892 0.619822 0.400213 -1.088661 0.046006 -0.079837 -0.000012 0.092144 0.019459 -0.011965 -0.006894 0.022491 0.112748 -0.041266 -0.001229 0.042496 12.495998 10.506454 -5.594297 -1.720940 16.965425 -0.993206 10.016115 0.010888 179 N 15.788932 8.674834 3.638778 -0.248461 42.228585 0.55696417E+03 0.13754321E+05 10.296702 7.710861 -0.175015 1.956001 0.998449 29.010940 81.991737 0.619562 0.400322 -1.088531 -0.046082 0.079862 -0.000068 0.092203 0.036218 -0.000121 -0.000067 0.041870 -0.003764 -0.041206 -0.001255 0.042461 12.503926 13.276626 -4.005192 -0.593181 17.900284 -0.342347 6.334869 0.011735 180 N 20.245507 11.688749 0.311771 -0.248373 42.223924 0.55691378E+03 0.13752840E+05 10.296347 7.710893 -0.175950 1.955773 0.998444 29.008830 81.986537 0.619511 0.400362 -1.088498 -0.046180 -0.026602 -0.075265 0.092223 0.004779 -0.022380 -0.026622 -0.033201 -0.054444 -0.041284 -0.001192 0.042477 12.502953 10.511855 3.488990 4.704716 10.167737 1.413343 16.829267 0.011659 181 N 26.739450 13.085480 14.243342 -0.248373 42.223198 0.55690069E+03 0.13752329E+05 10.296014 7.710622 -0.175481 1.955916 0.998447 29.008043 81.981667 0.619548 0.400343 -1.088519 0.000037 -0.053193 0.075315 0.092205 -0.016802 -0.011855 0.032694 0.008300 -0.054609 -0.041309 -0.001201 0.042509 12.502623 7.231990 -1.595705 -1.127989 13.447878 -4.781452 16.828002 0.011772 182 N 9.294989 7.719015 10.916335 -0.247896 42.195137 0.55658481E+03 0.13741706E+05 10.289171 7.706968 -0.174154 1.956377 0.998457 28.996606 81.923933 0.619912 0.400191 -1.088692 -0.092058 0.000013 0.000016 0.092058 0.000009 -0.000010 0.000056 -0.083764 -0.003847 -0.041241 -0.001282 0.042523 12.491870 20.186817 0.000039 -0.000007 10.958251 0.684263 6.330541 -0.012773 183 N 17.444461 12.865024 3.638778 -0.248864 42.241926 0.55716435E+03 0.13760796E+05 10.299664 7.712899 -0.176113 1.955630 0.998446 29.016677 82.018285 0.619388 0.400390 -1.088461 0.092319 -0.000019 -0.000007 0.092319 -0.000006 0.000012 0.013826 -0.045215 0.112684 -0.041388 -0.001116 0.042504 12.507710 20.219157 0.000021 0.000063 7.281802 1.988278 10.022171 0.012359 184 N 17.826300 17.790579 7.589327 -0.248140 42.209756 0.55675355E+03 0.13747296E+05 10.292398 7.708628 -0.174503 1.956219 0.998453 29.002993 81.953663 0.619768 0.400242 -1.088627 0.000034 0.053151 -0.075260 0.092137 0.016807 0.011856 0.032641 0.008304 -0.054545 -0.041249 -0.001227 0.042477 12.497122 7.229579 1.594915 1.127424 13.441906 -4.778354 16.819882 -0.012796 185 N 28.776818 18.966854 10.916335 -0.248170 42.210507 0.55676016E+03 0.13747860E+05 10.293750 7.709640 -0.175964 1.955837 0.998447 29.002894 81.961574 0.619595 0.400342 -1.088530 0.046099 0.079826 0.000015 0.092181 -0.036357 0.000087 -0.000052 0.041952 -0.003277 -0.041428 -0.001093 0.042520 12.498720 13.271296 4.000603 0.593052 17.891394 -0.342394 6.333469 0.011703 186 N 15.788932 16.614304 14.243342 -0.248337 42.220316 0.55688093E+03 0.13751319E+05 10.294152 7.709466 -0.174111 1.956271 0.998454 29.007564 81.970967 0.619736 0.400237 -1.088623 -0.046080 0.026583 0.075256 0.092160 0.011971 0.034176 -0.006010 0.025005 -0.054357 -0.041169 -0.001296 0.042466 12.499979 13.272890 -1.893118 -3.575873 7.402635 3.366876 16.824411 -0.012842 187 N 15.407093 6.542740 7.589327 -0.248284 42.216351 0.55684422E+03 0.13749922E+05 10.292908 7.708825 -0.173767 1.956376 0.998458 29.005438 81.958355 0.619820 0.400197 -1.088671 0.046048 -0.026612 -0.075252 0.092150 -0.004839 0.022279 -0.026602 -0.033274 -0.054377 -0.041170 -0.001311 0.042481 12.497904 10.507734 -3.487870 -4.702017 10.165146 1.411947 16.820832 -0.012743 188 N 11.332357 9.336200 3.638778 -0.248247 42.216354 0.55682108E+03 0.13750021E+05 10.295429 7.710539 -0.176565 1.955653 0.998441 29.005570 81.976566 0.619489 0.400392 -1.088474 -0.046136 -0.079847 -0.000002 0.092217 -0.019569 0.011946 -0.006913 0.022573 0.112738 -0.041380 -0.001122 0.042501 12.501325 10.510815 5.597368 1.721097 16.974610 -0.993979 10.018550 0.011612 189 N 24.702082 14.261754 7.589327 -0.248436 42.226025 0.55694097E+03 0.13753583E+05 10.296348 7.710825 -0.175336 1.955933 0.998448 29.009586 81.987010 0.619549 0.400335 -1.088524 -0.046093 -0.026581 -0.075308 0.092209 -0.011993 -0.034226 -0.006068 0.024953 -0.054532 -0.041277 -0.001217 0.042494 12.503027 13.276332 1.893647 3.576722 7.404185 3.367779 16.828563 0.011736 190 N 11.332357 16.393849 3.638778 -0.248325 42.221857 0.55687630E+03 0.13751797E+05 10.296490 7.710957 -0.176319 1.955702 0.998441 29.007666 81.985110 0.619464 0.400395 -1.088466 -0.046154 0.079843 0.000005 0.092223 0.019519 -0.011968 -0.006940 0.022532 0.112695 -0.041320 -0.001185 0.042504 12.503262 10.512286 -5.598922 -1.721282 16.977890 -0.994158 10.019611 0.011635 191 N 19.863668 11.909205 10.916335 -0.248050 42.203706 0.55668446E+03 0.13745089E+05 10.291327 7.708134 -0.174679 1.956198 0.998453 29.000385 81.943350 0.619793 0.400240 -1.088634 0.046084 -0.079772 -0.000033 0.092127 0.036301 -0.000088 -0.000042 0.041861 -0.003540 -0.041313 -0.001180 0.042493 12.495369 13.267546 -3.999445 -0.592820 17.886495 -0.342268 6.332067 -0.012788 192 N 15.407093 8.895290 14.243342 -0.248196 42.210571 0.55678511E+03 0.13748026E+05 10.291804 7.708382 -0.174013 1.956329 0.998457 29.003233 81.949431 0.619845 0.400194 -1.088679 0.046026 0.026607 0.075258 0.092141 0.004801 -0.022317 -0.026592 -0.033287 -0.054503 -0.041229 -0.001247 0.042476 12.495903 10.506235 3.487186 4.700565 10.163948 1.411368 16.817526 -0.012727 193 O 17.826300 15.438029 10.916335 -0.612450 75.209569 0.11371206E+04 0.33278219E+05 14.812185 10.835820 -0.521711 1.800757 0.996966 34.709373 103.816476 0.540511 0.387212 -1.107157 0.000022 0.000012 -0.000014 0.000029 -0.148809 -0.105110 -0.060719 -0.171740 0.257455 -0.257621 0.128721 0.128899 18.902886 13.142859 -6.650940 -4.703900 20.821708 -2.714786 22.744090 0.031360 194 O 13.369725 12.865024 3.638778 -0.611208 75.099906 0.11353359E+04 0.33210513E+05 14.794075 10.824353 -0.521847 1.800878 0.996949 34.687786 103.702961 0.541058 0.387000 -1.107390 -0.000115 -0.000014 -0.000005 0.000116 -0.000007 -0.000025 0.000030 0.000656 -0.762557 -0.254186 0.126765 0.127421 18.878655 24.632068 -0.000704 -0.000055 24.629035 0.000092 7.374860 -0.032993 195 O 13.369725 7.719015 10.916335 -0.612596 75.127277 0.11359787E+04 0.33233064E+05 14.795512 10.826153 -0.521548 1.800821 0.996969 34.699710 103.734715 0.541124 0.386910 -1.107486 0.000106 0.000009 0.000006 0.000106 -0.000028 0.000007 0.121464 0.344193 0.257140 -0.257891 0.128651 0.129240 18.878382 24.628034 -0.000289 -0.000651 9.292757 5.423122 22.714355 0.032344 196 O 26.739450 15.438029 10.916335 -0.611948 75.157968 0.11363249E+04 0.33246793E+05 14.800993 10.828717 -0.521793 1.800701 0.996961 34.703016 103.761120 0.540974 0.386975 -1.107404 0.000023 0.000026 -0.000002 0.000035 0.147377 0.104130 -0.060177 -0.170203 0.255294 -0.255233 0.127563 0.127670 18.887876 13.132604 6.644653 4.699456 20.804922 -2.713065 22.726100 -0.034619 197 O 17.826300 5.146010 3.638778 -0.612032 75.221381 0.11372219E+04 0.33282574E+05 14.814814 10.836993 -0.521823 1.800728 0.996961 34.709429 103.825443 0.540419 0.387261 -1.107100 -0.000010 0.000021 0.000051 0.000056 -0.147977 -0.104824 -0.060300 -0.170728 0.256806 -0.256396 0.127939 0.128457 18.907649 13.145369 -6.653850 -4.703194 20.830116 -2.717724 22.747463 -0.035604 198 O 22.282875 7.719015 10.916335 -0.612523 75.142962 0.11362057E+04 0.33241723E+05 14.797949 10.827508 -0.521533 1.800793 0.996969 34.702484 103.749821 0.541063 0.386929 -1.107460 0.000119 0.000064 -0.000002 0.000135 -0.000226 -0.000004 -0.000007 0.000678 -0.772872 -0.257624 0.128405 0.129219 18.881999 24.632413 0.001427 -0.000004 24.637138 0.000043 7.376446 -0.038423 199 O 22.282875 12.865024 3.638778 -0.611361 75.098119 0.11353242E+04 0.33209990E+05 14.793775 10.824273 -0.521822 1.800895 0.996952 34.687570 103.701058 0.541064 0.386998 -1.107394 -0.000066 -0.000012 -0.000057 0.000088 -0.000071 -0.000195 0.120135 0.340137 0.254422 -0.254951 0.127194 0.127756 18.878051 24.631836 0.000464 0.001322 9.291736 5.422081 22.710581 -0.034402 200 O 8.913150 5.146010 3.638778 -0.612256 75.145027 0.11361850E+04 0.33241309E+05 14.798785 10.827758 -0.521693 1.800760 0.996964 34.701530 103.750741 0.541025 0.386954 -1.107431 -0.000011 -0.000051 0.000007 0.000052 0.147999 0.104828 -0.060519 -0.170906 0.257262 -0.256574 0.128020 0.128553 18.883776 13.130579 6.644692 4.696706 20.803612 -2.712360 22.717136 -0.037051 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.945233 The total net atomic charge of the unit cell is 0.000002 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= 328202 The rms potential error without charges in kcal/mol is= 4.68103 The rms potential error with partial charges in kcal/mol is= 0.55313 The RRMSE value at monopole order= 0.11816 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.54860 The RRMSE value at monopole order with cloud penetration is= 0.11720 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.65832 The RRMSE value at dipole order= 0.14064 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.65619 The RRMSE value at dipole order with cloud penetration= 0.14018 ****************************************************** 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.