156 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.184100 0.000000 0.000000 }, { 0.000000 12.038600 0.000000 }, { -2.997261 0.000000 18.589925 }] Zn 6.937021 10.825230 12.521058 0.870260 Zn 3.843238 4.805930 15.363829 0.870258 Zn 0.249818 1.213370 6.068867 0.870262 Zn 3.343601 7.232670 3.226096 0.870264 H 0.752133 2.366789 13.728660 0.120618 H -0.962565 1.390458 10.233754 0.133966 H 2.189346 3.874021 10.309972 0.128973 H 3.751965 11.809867 17.028371 0.110800 H 2.655102 10.715558 16.788561 0.100629 H 4.068933 9.332323 12.403198 0.130191 H 2.084258 1.226733 17.890944 0.096744 H 1.012972 0.101124 17.688314 0.100769 H 1.602408 0.107144 15.232585 0.115188 H 2.753250 1.153298 15.440792 0.115730 H 2.199461 9.937864 13.847635 0.133798 H 6.263892 0.952253 14.258472 0.185404 H 5.190192 1.200248 15.372009 0.196043 H 5.006727 1.835886 13.951739 0.189999 H -0.155974 8.386089 14.156228 0.120620 H 1.558724 7.409758 17.651134 0.133966 H -1.593187 9.893321 17.574915 0.128972 H 7.028294 5.790567 10.856516 0.110801 H 8.125156 4.696258 11.096326 0.100629 H 6.711326 3.313023 15.481690 0.130191 H -1.488100 7.246033 9.993944 0.096743 H -0.416814 6.120424 10.196574 0.100768 H -1.006250 6.126444 12.652303 0.115188 H 8.027009 7.172598 12.444096 0.115730 H -1.603302 3.918564 14.037252 0.133799 H 4.516366 6.971553 13.626415 0.185403 H 5.590066 7.219548 12.512879 0.196043 H 5.773532 7.855186 13.933149 0.189998 H 6.434706 9.671811 4.861265 0.120618 H 8.149404 10.648142 8.356171 0.133964 H 4.997493 8.164579 8.279953 0.128972 H 3.434874 0.228733 1.561554 0.110801 H 4.531737 1.323042 1.801364 0.100629 H 3.117906 2.706277 6.186727 0.130193 H 5.102581 10.811867 0.698981 0.096745 H 6.173867 11.937476 0.901611 0.100769 H 5.584431 11.931456 3.357340 0.115188 H 4.433589 10.885302 3.149133 0.115731 H 4.987378 2.100736 4.742290 0.133800 H 0.922947 11.086347 4.331453 0.185404 H 1.996647 10.838352 3.217916 0.196044 H 2.180112 10.202713 4.638186 0.189998 H 7.342813 3.652511 4.433697 0.120619 H 5.628115 4.628842 0.938791 0.133965 H 8.780026 2.145279 1.015010 0.128972 H 0.158545 6.248033 7.733409 0.110800 H -0.938317 7.342342 7.493599 0.100629 H 0.475513 8.725577 3.108235 0.130193 H 8.674939 4.792567 8.595981 0.096744 H 7.603653 5.918176 8.393351 0.100769 H 8.193089 5.912156 5.937622 0.115188 H -0.840170 4.866002 6.145829 0.115731 H 8.790141 8.120036 4.552673 0.133801 H 2.670473 5.067047 4.963510 0.185403 H 1.596773 4.819052 6.077046 0.196043 H 1.413307 4.183413 4.656776 0.189998 C -1.312334 0.964292 12.864228 0.557394 C 2.778136 3.895691 12.905126 0.560753 C 0.711882 2.447447 12.803439 -0.138395 C -0.315446 1.857556 10.711143 -0.106979 C 0.626804 2.624415 10.033912 -0.016130 C -0.294653 1.786528 12.104458 -0.027252 C 1.658293 3.225141 12.144612 -0.008360 C 4.594057 11.910991 13.990963 0.402906 C 1.586190 3.327469 10.760034 -0.122972 C 2.816997 11.671423 16.807709 -0.200743 C 4.301495 3.381643 17.814167 0.567395 C 4.033110 10.075104 12.960152 -0.004975 C 1.946054 0.266053 17.895405 -0.167946 C 2.545824 0.205860 15.438747 -0.087172 C 2.996826 10.407370 13.753198 -0.075857 C 5.327596 1.069028 14.431359 -0.587121 C 1.908492 6.983592 15.020659 0.557384 C -2.181977 9.914991 14.979762 0.560751 C -0.115724 8.466747 15.081448 -0.138396 C 0.911604 7.876856 17.173745 -0.106979 C -0.030646 8.643715 17.850975 -0.016133 C 0.890812 7.805828 15.780430 -0.027250 C -1.062135 9.244441 15.740275 -0.008358 C 6.186201 5.891691 13.893924 0.402904 C -0.990032 9.346769 17.124853 -0.122973 C 7.963261 5.652123 11.077179 -0.200743 C 6.478764 9.400943 10.070720 0.567395 C 6.747148 4.055804 14.924735 -0.004977 C -1.349895 6.285353 9.989482 -0.167945 C -1.949665 6.225160 12.446141 -0.087171 C 7.783433 4.388070 14.131689 -0.075858 C 5.452663 7.088328 13.453529 -0.587120 C 8.499173 11.074308 5.725697 0.557393 C 4.408703 8.142909 5.684799 0.560758 C 6.474957 9.591153 5.786486 -0.138394 C 7.502285 10.181044 7.878782 -0.106976 C 6.560035 9.414185 8.556013 -0.016135 C 7.481492 10.252072 6.485467 -0.027253 C 5.528546 8.813459 6.445313 -0.008362 C 2.592782 0.127609 4.598962 0.402901 C 5.600649 8.711131 7.829891 -0.122971 C 4.369842 0.367177 1.782216 -0.200742 C 2.885344 8.656957 0.775758 0.567401 C 3.153729 1.963496 5.629773 -0.004980 C 5.240785 11.772547 0.694520 -0.167946 C 4.641015 11.832740 3.151178 -0.087170 C 4.190013 1.631230 4.836727 -0.075865 C 1.859243 10.969572 4.158566 -0.587118 C 5.278347 5.055008 3.569266 0.557386 C 9.368816 2.123609 3.610163 0.560754 C 7.302563 3.571853 3.508477 -0.138395 C 6.275235 4.161744 1.416180 -0.106979 C 7.217485 3.394885 0.738950 -0.016135 C 6.296027 4.232772 2.809495 -0.027250 C 8.248974 2.794159 2.849650 -0.008360 C 1.000638 6.146909 4.696001 0.402902 C 8.176871 2.691831 1.465072 -0.122972 C -0.776422 6.386477 7.512746 -0.200742 C 0.708075 2.637657 8.519205 0.567386 C 0.439691 7.982796 3.665190 -0.004979 C 8.536734 5.753247 8.600443 -0.167946 C 9.136504 5.813440 6.143784 -0.087171 C -0.596594 7.650530 4.458236 -0.075864 C 1.734176 4.950272 5.136396 -0.587118 N 5.029999 11.012550 13.106269 -0.374441 N 3.344336 11.574392 14.396038 0.002553 N 5.750260 4.993250 14.778619 -0.374440 N 7.435923 5.555092 13.488850 0.002554 N 2.156840 1.026050 5.483656 -0.374438 N 3.842503 0.464208 4.193887 0.002557 N 1.436579 7.045350 3.811306 -0.374439 N -0.249084 6.483508 5.101075 0.002557 O 7.941851 0.453976 12.166920 -0.517374 O 2.744173 3.709695 14.185786 -0.559293 O 3.588639 4.256006 17.229700 -0.526570 O -1.181057 0.830061 14.090234 -0.430987 O 5.052031 2.596726 17.258515 -0.448960 O 0.037877 1.479905 3.002273 -0.418581 O 2.838408 6.473276 15.717967 -0.517374 O -2.148014 9.728995 13.699102 -0.559292 O 7.191620 10.275306 10.655187 -0.526572 O 1.777215 6.849361 13.794654 -0.430971 O 5.728228 8.616026 10.626373 -0.448960 O 3.555542 7.499205 6.292690 -0.418587 O -0.755012 11.584624 6.423005 -0.517375 O 4.442666 8.328905 4.404139 -0.559293 O 3.598200 7.782594 1.360225 -0.526576 O 8.367896 11.208539 4.499691 -0.430984 O 2.134808 9.441874 1.331410 -0.448979 O 7.148962 10.558695 15.587652 -0.418576 O 4.348431 5.565324 2.871958 -0.517373 O 9.334853 2.309605 4.890823 -0.559294 O -0.004781 1.763294 7.934738 -0.526573 O 5.409624 5.189239 4.795271 -0.430974 O 1.458611 3.422574 7.963552 -0.448958 O 3.631297 4.539395 12.297235 -0.418576 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 6.937021 10.825230 12.521058 0.870260 90.878563 0.18502662E+04 0.58741881E+05 16.640909 14.197437 0.214665 1.932041 0.997302 46.328674 126.530896 0.472254 0.408523 -1.137336 0.074555 0.004835 -0.048329 0.088981 -0.010313 -0.000962 -0.016370 -0.039097 -0.011734 -0.022003 -0.009143 0.031146 18.967488 20.309072 1.285975 -0.463757 16.678796 0.378657 19.914597 0.003199 2 Zn 3.843238 4.805930 15.363829 0.870258 90.878542 0.18502661E+04 0.58741876E+05 16.640901 14.197432 0.214674 1.932044 0.997302 46.328687 126.530912 0.472254 0.408523 -1.137337 -0.074553 0.004834 0.048330 0.088980 0.010315 -0.000961 0.016370 -0.039096 -0.011723 -0.022004 -0.009141 0.031145 18.967477 20.309078 -1.285965 -0.463760 16.678784 -0.378651 19.914567 0.003199 3 Zn 0.249818 1.213370 6.068867 0.870262 90.878522 0.18502636E+04 0.58741775E+05 16.640899 14.197422 0.214672 1.932043 0.997302 46.328654 126.530795 0.472254 0.408523 -1.137337 -0.074553 -0.004836 0.048328 0.088978 -0.010313 -0.000962 -0.016371 -0.039095 -0.011737 -0.022002 -0.009144 0.031146 18.967484 20.309098 1.285976 -0.463773 16.678788 0.378650 19.914566 0.003201 4 Zn 3.343601 7.232670 3.226096 0.870264 90.878722 0.18502686E+04 0.58741986E+05 16.640938 14.197454 0.214646 1.932035 0.997302 46.328690 126.531042 0.472253 0.408524 -1.137336 0.074553 -0.004835 -0.048331 0.088980 0.010315 -0.000960 0.016372 -0.039094 -0.011727 -0.022003 -0.009143 0.031146 18.967531 20.309160 -1.285966 -0.463762 16.678819 -0.378653 19.914615 0.003202 5 H 0.752133 2.366789 13.728660 0.120618 1.159065 0.88479741E+01 0.89156539E+02 1.818715 1.735611 -1.337592 2.245415 0.994695 3.675926 10.455869 0.476107 1.276710 -0.708724 0.003477 -0.002045 0.039220 0.039427 -0.001297 -0.001311 0.001267 -0.000486 0.046835 -0.009127 -0.006634 0.015761 1.848358 1.696245 0.042269 0.166240 1.575073 -0.137953 2.273755 0.001033 6 H -0.962565 1.390458 10.233754 0.133966 1.093852 0.80785339E+01 0.79188828E+02 1.727818 1.643804 -1.165239 2.341927 0.996923 3.391703 9.366170 0.498168 1.254293 -0.715320 -0.028717 -0.022367 -0.021969 0.042515 0.006000 0.011227 0.005058 0.004222 -0.009175 -0.011452 -0.004311 0.015763 1.752426 1.776750 0.375652 0.221009 1.679278 0.177468 1.801249 -0.000045 7 H 2.189346 3.874021 10.309972 0.128973 1.178540 0.89727786E+01 0.89802805E+02 1.774979 1.700180 -1.303194 2.271168 0.995148 3.457575 9.477632 0.506581 1.208076 -0.726011 0.025525 0.025217 -0.017950 0.040120 0.007600 -0.007978 -0.005634 -0.003200 -0.017472 -0.011029 -0.003968 0.014997 1.788743 1.824519 0.343793 -0.156544 1.687052 -0.196149 1.854658 0.001539 8 H 3.751965 11.809867 17.028371 0.110800 1.107710 0.89582133E+01 0.89891864E+02 1.737653 1.724672 -0.737888 2.518466 0.999053 3.473178 9.627428 0.490212 1.245153 -0.718371 0.026230 0.007856 0.009839 0.029095 0.000305 0.001986 -0.001513 0.018051 0.002180 -0.009629 0.000498 0.009132 1.728089 2.103848 0.158604 0.033586 1.447764 0.038341 1.632656 0.000003 9 H 2.655102 10.715558 16.788561 0.100629 1.119840 0.89580594E+01 0.90024306E+02 1.752673 1.724930 -0.814529 2.474278 0.998235 3.576878 9.970796 0.489328 1.245548 -0.717242 -0.008564 -0.024337 0.002947 0.025968 0.000215 0.001920 -0.001830 -0.010019 0.001154 -0.005852 0.000358 0.005495 1.752966 1.436239 0.211188 -0.068516 2.244306 0.061236 1.578353 0.000078 10 H 4.068933 9.332323 12.403198 0.130191 1.155695 0.80207394E+01 0.78677997E+02 1.815626 1.655193 -0.995996 2.423073 0.998084 3.389503 9.440280 0.487476 1.280897 -0.709797 -0.004853 -0.041306 -0.026458 0.049293 0.013190 0.000790 0.013980 -0.011372 -0.030749 -0.019072 -0.004899 0.023971 1.897510 1.523405 -0.167361 -0.152363 2.282223 0.576055 1.886901 0.000117 11 H 2.084258 1.226733 17.890944 0.096744 1.131588 0.89798248E+01 0.89973977E+02 1.741468 1.708899 -0.662773 2.541278 0.999372 3.522636 9.690552 0.501258 1.219540 -0.723631 0.008619 0.025077 0.001591 0.026565 0.001092 -0.002738 -0.000549 -0.012763 0.002830 -0.007775 0.001642 0.006133 1.744786 1.403177 0.195930 -0.051601 2.208085 0.015803 1.623096 -0.000020 12 H 1.012972 0.101124 17.688314 0.100769 1.095081 0.87091032E+01 0.86212221E+02 1.678661 1.663943 -0.611213 2.567863 0.999923 3.390954 9.138425 0.519010 1.192160 -0.730992 -0.024999 -0.010147 -0.003129 0.027161 0.002468 -0.000009 0.001128 0.015100 0.003795 -0.008701 0.001385 0.007315 1.669622 2.002477 0.183757 0.114198 1.401675 0.044638 1.604715 -0.000022 13 H 1.602408 0.107144 15.232585 0.115188 0.975585 0.73585524E+01 0.70932376E+02 1.646156 1.600088 -0.767209 2.512780 0.998984 3.470580 9.710353 0.486998 1.304748 -0.703660 -0.034591 -0.004678 0.002524 0.034997 -0.000110 -0.001809 0.005593 0.009069 -0.001387 -0.008367 0.002519 0.005848 1.664431 2.121160 0.031846 0.180896 1.374883 -0.020551 1.497250 0.000070 14 H 2.753250 1.153298 15.440792 0.115730 0.985746 0.74589368E+01 0.72542578E+02 1.689150 1.635340 -0.977817 2.415368 0.996546 3.606130 10.318637 0.468403 1.344529 -0.694559 0.006317 0.034436 0.009273 0.036218 0.000614 -0.007185 0.004571 -0.011489 -0.005884 -0.011339 0.002155 0.009184 1.713311 1.460468 0.146195 -0.034177 2.183384 -0.071817 1.496083 0.000008 15 H 2.199461 9.937864 13.847635 0.133798 1.073530 0.74494698E+01 0.71927696E+02 1.738423 1.601963 -1.036572 2.401623 0.997785 3.403387 9.486284 0.491049 1.291846 -0.706409 -0.035965 -0.027438 -0.002551 0.045308 0.008961 -0.004038 0.016822 0.005708 -0.025953 -0.023601 0.006689 0.016911 1.800547 2.275467 0.537384 -0.164072 1.752413 -0.054065 1.373761 0.000300 16 H 6.263892 0.952253 14.258472 0.185404 0.973176 0.69736182E+01 0.67504144E+02 1.749400 1.633303 -1.567294 2.163320 0.992918 3.700640 10.990577 0.441090 1.434519 -0.675171 0.013443 0.000527 0.002698 0.013721 0.004538 0.003280 0.001822 0.004934 0.005435 -0.006073 -0.000909 0.006981 1.820357 2.518783 -0.102194 -0.286716 1.549524 0.051200 1.392763 0.000341 17 H 5.190192 1.200248 15.372009 0.196043 0.888451 0.64228852E+01 0.60864443E+02 1.655226 1.577675 -1.234022 2.332640 0.996028 3.440781 10.087400 0.444771 1.453236 -0.673462 0.003886 -0.002002 0.017093 0.017643 0.004334 0.002866 -0.004504 0.006995 0.010194 -0.009458 0.003688 0.005770 1.694044 1.451758 0.024061 -0.228840 1.493447 0.214820 2.136927 0.001376 18 H 5.006727 1.835886 13.951739 0.189999 0.912437 0.66975187E+01 0.63579317E+02 1.637351 1.575662 -0.956016 2.461276 0.998383 3.281521 9.359280 0.464153 1.390091 -0.686932 -0.003052 0.010736 -0.010493 0.015319 -0.001096 0.004947 -0.004941 -0.003421 0.016258 -0.006677 -0.003112 0.009788 1.673184 1.479637 -0.204353 0.111177 2.100357 -0.323378 1.439559 0.002488 19 H -0.155974 8.386089 14.156228 0.120620 1.159027 0.88476133E+01 0.89152069E+02 1.818685 1.735584 -1.337536 2.245448 0.994695 3.675858 10.455655 0.476107 1.276722 -0.708721 -0.003475 -0.002047 -0.039221 0.039427 0.001295 -0.001312 -0.001266 -0.000486 0.046835 -0.009125 -0.006636 0.015761 1.848327 1.696217 -0.042268 0.166234 1.575049 0.137950 2.273715 0.001032 20 H 1.558724 7.409758 17.651134 0.133966 1.093857 0.80785810E+01 0.79189413E+02 1.727824 1.643809 -1.165247 2.341923 0.996923 3.391712 9.366205 0.498167 1.254293 -0.715320 0.028717 -0.022367 0.021968 0.042515 -0.006000 0.011227 -0.005058 0.004222 -0.009178 -0.011452 -0.004311 0.015763 1.752431 1.776757 -0.375654 0.221010 1.679284 -0.177469 1.801254 -0.000044 21 H -1.593187 9.893321 17.574915 0.128972 1.178582 0.89731925E+01 0.89807966E+02 1.775016 1.700215 -1.303260 2.271131 0.995148 3.457653 9.477894 0.506578 1.208069 -0.726013 -0.025526 0.025217 0.017948 0.040120 -0.007600 -0.007978 0.005633 -0.003200 -0.017483 -0.011031 -0.003966 0.014997 1.788781 1.824557 -0.343804 -0.156547 1.687087 0.196154 1.854700 0.001540 22 H 7.028294 5.790567 10.856516 0.110801 1.107708 0.89581882E+01 0.89891524E+02 1.737648 1.724667 -0.737887 2.518467 0.999053 3.473173 9.627401 0.490214 1.245150 -0.718372 -0.026230 0.007856 -0.009839 0.029095 -0.000305 0.001987 0.001513 0.018051 0.002180 -0.009630 0.000498 0.009132 1.728085 2.103841 -0.158603 0.033586 1.447761 -0.038341 1.632652 0.000002 23 H 8.125156 4.696258 11.096326 0.100629 1.119840 0.89580580E+01 0.90024281E+02 1.752673 1.724930 -0.814528 2.474279 0.998235 3.576877 9.970790 0.489328 1.245547 -0.717242 0.008564 -0.024337 -0.002947 0.025968 -0.000215 0.001920 0.001830 -0.010019 0.001154 -0.005852 0.000358 0.005495 1.752965 1.436239 -0.211187 -0.068516 2.244305 -0.061235 1.578352 0.000077 24 H 6.711326 3.313023 15.481690 0.130191 1.155699 0.80207799E+01 0.78678529E+02 1.815634 1.655200 -0.996003 2.423070 0.998084 3.389510 9.440321 0.487473 1.280901 -0.709797 0.004853 -0.041306 0.026458 0.049293 -0.013190 0.000789 -0.013980 -0.011372 -0.030749 -0.019072 -0.004899 0.023971 1.897519 1.523411 0.167362 -0.152364 2.282234 -0.576059 1.886910 0.000118 25 H -1.488100 7.246033 9.993944 0.096743 1.131590 0.89798430E+01 0.89974195E+02 1.741470 1.708900 -0.662776 2.541276 0.999372 3.522638 9.690556 0.501258 1.219539 -0.723631 -0.008619 0.025077 -0.001592 0.026565 -0.001092 -0.002738 0.000549 -0.012763 0.002830 -0.007775 0.001642 0.006133 1.744788 1.403178 -0.195931 -0.051602 2.208087 -0.015802 1.623097 -0.000020 26 H -0.416814 6.120424 10.196574 0.100768 1.095081 0.87091048E+01 0.86212243E+02 1.678662 1.663944 -0.611215 2.567862 0.999923 3.390954 9.138426 0.519010 1.192161 -0.730992 0.024999 -0.010147 0.003129 0.027161 -0.002467 -0.000009 -0.001128 0.015100 0.003795 -0.008701 0.001385 0.007315 1.669623 2.002477 -0.183757 0.114199 1.401676 -0.044638 1.604716 -0.000022 27 H -1.006250 6.126444 12.652303 0.115188 0.975575 0.73584576E+01 0.70931207E+02 1.646144 1.600077 -0.767194 2.512788 0.998985 3.470555 9.710254 0.487001 1.304746 -0.703660 0.034591 -0.004678 -0.002524 0.034997 0.000110 -0.001808 -0.005593 0.009069 -0.001388 -0.008367 0.002519 0.005849 1.664419 2.121142 -0.031846 0.180894 1.374874 0.020550 1.497239 0.000070 28 H 8.027009 7.172598 12.444096 0.115730 0.985747 0.74589394E+01 0.72542608E+02 1.689150 1.635340 -0.977819 2.415367 0.996546 3.606130 10.318637 0.468403 1.344529 -0.694559 -0.006317 0.034436 -0.009273 0.036218 -0.000614 -0.007185 -0.004571 -0.011489 -0.005884 -0.011339 0.002155 0.009184 1.713312 1.460468 -0.146195 -0.034177 2.183385 0.071817 1.496083 0.000009 29 H -1.603302 3.918564 14.037252 0.133799 1.073531 0.74494854E+01 0.71927923E+02 1.738429 1.601967 -1.036576 2.401621 0.997785 3.403393 9.486323 0.491046 1.291851 -0.706408 0.035965 -0.027438 0.002551 0.045308 -0.008961 -0.004038 -0.016822 0.005708 -0.025953 -0.023601 0.006690 0.016911 1.800553 2.275476 -0.537387 -0.164073 1.752419 0.054066 1.373764 0.000300 30 H 4.516366 6.971553 13.626415 0.185403 0.973167 0.69735434E+01 0.67503253E+02 1.749392 1.633296 -1.567281 2.163328 0.992918 3.700621 10.990514 0.441090 1.434524 -0.675171 -0.013443 0.000527 -0.002698 0.013722 -0.004538 0.003281 -0.001822 0.004935 0.005432 -0.006072 -0.000909 0.006982 1.820348 2.518770 0.102193 -0.286714 1.549518 -0.051200 1.392757 0.000341 31 H 5.590066 7.219548 12.512879 0.196043 0.888448 0.64228576E+01 0.60864106E+02 1.655222 1.577671 -1.234017 2.332642 0.996028 3.440772 10.087361 0.444772 1.453235 -0.673463 -0.003886 -0.002002 -0.017093 0.017643 -0.004333 0.002866 0.004504 0.006994 0.010193 -0.009457 0.003688 0.005770 1.694039 1.451753 -0.024061 -0.228838 1.493443 -0.214820 2.136920 0.001376 32 H 5.773532 7.855186 13.933149 0.189998 0.912437 0.66975098E+01 0.63579208E+02 1.637350 1.575660 -0.956012 2.461277 0.998383 3.281519 9.359271 0.464153 1.390091 -0.686932 0.003052 0.010736 0.010493 0.015319 0.001096 0.004947 0.004941 -0.003421 0.016258 -0.006677 -0.003112 0.009788 1.673183 1.479636 0.204352 0.111177 2.100356 0.323378 1.439558 0.002488 33 H 6.434706 9.671811 4.861265 0.120618 1.159067 0.88479906E+01 0.89156750E+02 1.818717 1.735612 -1.337594 2.245414 0.994695 3.675930 10.455884 0.476107 1.276710 -0.708724 -0.003476 0.002046 -0.039220 0.039427 -0.001297 -0.001311 0.001267 -0.000486 0.046835 -0.009127 -0.006634 0.015761 1.848359 1.696247 0.042269 0.166240 1.575074 -0.137953 2.273757 0.001033 34 H 8.149404 10.648142 8.356171 0.133964 1.093855 0.80785588E+01 0.79189134E+02 1.727821 1.643807 -1.165242 2.341925 0.996923 3.391708 9.366188 0.498167 1.254293 -0.715320 0.028717 0.022367 0.021969 0.042516 0.006000 0.011227 0.005058 0.004222 -0.009176 -0.011452 -0.004311 0.015763 1.752429 1.776754 0.375654 0.221010 1.679281 0.177469 1.801252 -0.000044 35 H 4.997493 8.164579 8.279953 0.128972 1.178571 0.89730784E+01 0.89806533E+02 1.775005 1.700205 -1.303238 2.271143 0.995148 3.457630 9.477813 0.506579 1.208070 -0.726013 -0.025525 -0.025216 0.017950 0.040120 0.007599 -0.007979 -0.005635 -0.003201 -0.017473 -0.011030 -0.003967 0.014997 1.788770 1.824546 0.343801 -0.156547 1.687076 -0.196153 1.854688 0.001538 36 H 3.434874 0.228733 1.561554 0.110801 1.107710 0.89582091E+01 0.89891825E+02 1.737653 1.724672 -0.737887 2.518467 0.999053 3.473178 9.627433 0.490212 1.245154 -0.718371 -0.026230 -0.007856 -0.009839 0.029095 0.000305 0.001986 -0.001513 0.018051 0.002179 -0.009629 0.000498 0.009132 1.728090 2.103849 0.158604 0.033586 1.447764 0.038341 1.632656 0.000004 37 H 4.531737 1.323042 1.801364 0.100629 1.119840 0.89580534E+01 0.90024235E+02 1.752673 1.724930 -0.814529 2.474278 0.998235 3.576877 9.970794 0.489328 1.245548 -0.717242 0.008564 0.024337 -0.002947 0.025968 0.000215 0.001920 -0.001830 -0.010019 0.001154 -0.005852 0.000358 0.005495 1.752966 1.436239 0.211188 -0.068516 2.244306 0.061236 1.578353 0.000077 38 H 3.117906 2.706277 6.186727 0.130193 1.155705 0.80208341E+01 0.78679233E+02 1.815643 1.655208 -0.996026 2.423060 0.998083 3.389523 9.440383 0.487471 1.280905 -0.709796 0.004852 0.041306 0.026458 0.049293 0.013191 0.000789 0.013980 -0.011371 -0.030752 -0.019073 -0.004898 0.023971 1.897529 1.523419 -0.167364 -0.152366 2.282248 0.576064 1.886920 0.000118 39 H 5.102581 10.811867 0.698981 0.096745 1.131586 0.89797995E+01 0.89973659E+02 1.741466 1.708896 -0.662768 2.541280 0.999372 3.522632 9.690537 0.501258 1.219540 -0.723631 -0.008619 -0.025077 -0.001592 0.026565 0.001092 -0.002738 -0.000549 -0.012763 0.002830 -0.007775 0.001642 0.006133 1.744783 1.403175 0.195930 -0.051601 2.208081 0.015803 1.623094 -0.000019 40 H 6.173867 11.937476 0.901611 0.100769 1.095082 0.87091086E+01 0.86212287E+02 1.678661 1.663943 -0.611214 2.567862 0.999923 3.390955 9.138428 0.519010 1.192160 -0.730992 0.024999 0.010147 0.003129 0.027161 0.002468 -0.000009 0.001128 0.015100 0.003795 -0.008701 0.001385 0.007315 1.669623 2.002477 0.183757 0.114198 1.401675 0.044638 1.604716 -0.000021 41 H 5.584431 11.931456 3.357340 0.115188 0.975582 0.73585279E+01 0.70932082E+02 1.646154 1.600086 -0.767206 2.512782 0.998984 3.470574 9.710333 0.486998 1.304749 -0.703659 0.034591 0.004679 -0.002524 0.034997 -0.000110 -0.001809 0.005593 0.009068 -0.001387 -0.008368 0.002519 0.005848 1.664429 2.121157 0.031845 0.180896 1.374882 -0.020551 1.497248 0.000071 42 H 4.433589 10.885302 3.149133 0.115731 0.985746 0.74589393E+01 0.72542609E+02 1.689150 1.635340 -0.977818 2.415368 0.996546 3.606131 10.318641 0.468403 1.344529 -0.694559 -0.006317 -0.034436 -0.009273 0.036218 0.000614 -0.007185 0.004571 -0.011489 -0.005883 -0.011339 0.002155 0.009184 1.713312 1.460468 0.146195 -0.034177 2.183385 -0.071817 1.496083 0.000010 43 H 4.987378 2.100736 4.742290 0.133800 1.073543 0.74495918E+01 0.71929241E+02 1.738444 1.601980 -1.036612 2.401604 0.997784 3.403419 9.486429 0.491043 1.291853 -0.706407 0.035965 0.027438 0.002551 0.045308 0.008961 -0.004039 0.016823 0.005707 -0.025954 -0.023602 0.006690 0.016912 1.800570 2.275499 0.537394 -0.164075 1.752435 -0.054067 1.373775 0.000301 44 H 0.922947 11.086347 4.331453 0.185404 0.973177 0.69736267E+01 0.67504271E+02 1.749403 1.633305 -1.567301 2.163317 0.992918 3.700648 10.990617 0.441089 1.434523 -0.675171 -0.013443 -0.000527 -0.002697 0.013721 0.004538 0.003281 0.001822 0.004934 0.005435 -0.006073 -0.000909 0.006982 1.820360 2.518787 -0.102194 -0.286717 1.549528 0.051200 1.392765 0.000342 45 H 1.996647 10.838352 3.217916 0.196044 0.888452 0.64228930E+01 0.60864545E+02 1.655227 1.577676 -1.234022 2.332640 0.996027 3.440787 10.087424 0.444771 1.453236 -0.673462 -0.003886 0.002002 -0.017094 0.017644 0.004334 0.002866 -0.004504 0.006995 0.010195 -0.009458 0.003688 0.005770 1.694045 1.451759 0.024062 -0.228840 1.493449 0.214821 2.136927 0.001377 46 H 2.180112 10.202713 4.638186 0.189998 0.912439 0.66975378E+01 0.63579537E+02 1.637353 1.575663 -0.956011 2.461277 0.998383 3.281527 9.359297 0.464153 1.390090 -0.686933 0.003052 -0.010736 0.010494 0.015320 -0.001097 0.004947 -0.004941 -0.003421 0.016259 -0.006677 -0.003112 0.009789 1.673186 1.479638 -0.204353 0.111177 2.100360 -0.323378 1.439560 0.002489 47 H 7.342813 3.652511 4.433697 0.120619 1.159041 0.88477466E+01 0.89153733E+02 1.818697 1.735595 -1.337557 2.245436 0.994695 3.675885 10.455745 0.476106 1.276719 -0.708722 0.003476 0.002046 0.039220 0.039427 0.001295 -0.001312 -0.001267 -0.000486 0.046835 -0.009126 -0.006635 0.015761 1.848339 1.696228 -0.042268 0.166236 1.575059 0.137951 2.273730 0.001032 48 H 5.628115 4.628842 0.938791 0.133965 1.093857 0.80785830E+01 0.79189445E+02 1.727825 1.643810 -1.165246 2.341923 0.996923 3.391712 9.366209 0.498166 1.254294 -0.715320 -0.028717 0.022367 -0.021968 0.042516 -0.006000 0.011227 -0.005058 0.004222 -0.009177 -0.011452 -0.004311 0.015763 1.752433 1.776759 -0.375655 0.221011 1.679285 -0.177470 1.801255 -0.000045 49 H 8.780026 2.145279 1.015010 0.128972 1.178568 0.89730549E+01 0.89806254E+02 1.775004 1.700204 -1.303236 2.271144 0.995148 3.457627 9.477808 0.506579 1.208072 -0.726012 0.025526 -0.025217 -0.017949 0.040120 -0.007600 -0.007978 0.005634 -0.003200 -0.017478 -0.011030 -0.003967 0.014997 1.788769 1.824545 -0.343800 -0.156546 1.687076 0.196153 1.854686 0.001539 50 H 0.158545 6.248033 7.733409 0.110800 1.107706 0.89581706E+01 0.89891326E+02 1.737649 1.724668 -0.737886 2.518468 0.999053 3.473171 9.627402 0.490213 1.245153 -0.718371 0.026230 -0.007856 0.009839 0.029095 -0.000306 0.001987 0.001513 0.018051 0.002180 -0.009630 0.000498 0.009132 1.728085 2.103842 -0.158603 0.033586 1.447761 -0.038342 1.632652 0.000002 51 H -0.938317 7.342342 7.493599 0.100629 1.119840 0.89580593E+01 0.90024302E+02 1.752673 1.724930 -0.814528 2.474279 0.998235 3.576878 9.970795 0.489328 1.245547 -0.717242 -0.008564 0.024337 0.002947 0.025968 -0.000215 0.001920 0.001830 -0.010019 0.001154 -0.005852 0.000358 0.005495 1.752966 1.436239 -0.211187 -0.068516 2.244305 -0.061235 1.578352 0.000077 52 H 0.475513 8.725577 3.108235 0.130193 1.155710 0.80208852E+01 0.78679884E+02 1.815651 1.655215 -0.996025 2.423060 0.998083 3.389534 9.440432 0.487469 1.280907 -0.709795 -0.004853 0.041307 -0.026458 0.049293 -0.013191 0.000789 -0.013981 -0.011373 -0.030749 -0.019073 -0.004899 0.023972 1.897538 1.523425 0.167365 -0.152367 2.282259 -0.576068 1.886929 0.000119 53 H 8.674939 4.792567 8.595981 0.096744 1.131590 0.89798404E+01 0.89974159E+02 1.741469 1.708899 -0.662778 2.541276 0.999372 3.522638 9.690554 0.501258 1.219538 -0.723631 0.008619 -0.025077 0.001592 0.026565 -0.001092 -0.002738 0.000549 -0.012763 0.002830 -0.007775 0.001642 0.006133 1.744787 1.403178 -0.195931 -0.051602 2.208086 -0.015802 1.623097 -0.000020 54 H 7.603653 5.918176 8.393351 0.100769 1.095081 0.87090944E+01 0.86212104E+02 1.678660 1.663941 -0.611212 2.567863 0.999923 3.390953 9.138418 0.519011 1.192160 -0.730992 -0.024999 0.010147 -0.003129 0.027161 -0.002467 -0.000009 -0.001128 0.015100 0.003795 -0.008701 0.001385 0.007315 1.669621 2.002475 -0.183757 0.114199 1.401674 -0.044638 1.604714 -0.000023 55 H 8.193089 5.912156 5.937622 0.115188 0.975578 0.73584860E+01 0.70931556E+02 1.646148 1.600080 -0.767198 2.512786 0.998984 3.470563 9.710285 0.487000 1.304746 -0.703660 -0.034591 0.004678 0.002524 0.034997 0.000110 -0.001809 -0.005593 0.009068 -0.001387 -0.008367 0.002519 0.005848 1.664422 2.121148 -0.031845 0.180894 1.374877 0.020550 1.497242 0.000069 56 H -0.840170 4.866002 6.145829 0.115731 0.985746 0.74589346E+01 0.72542546E+02 1.689149 1.635339 -0.977818 2.415368 0.996546 3.606129 10.318631 0.468404 1.344528 -0.694559 0.006317 -0.034436 0.009273 0.036218 -0.000614 -0.007185 -0.004571 -0.011489 -0.005884 -0.011339 0.002155 0.009184 1.713311 1.460467 -0.146195 -0.034177 2.183384 0.071817 1.496082 0.000009 57 H 8.790141 8.120036 4.552673 0.133801 1.073546 0.74496140E+01 0.71929526E+02 1.738448 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1.413307 4.183413 4.656776 0.189998 0.912440 0.66975427E+01 0.63579590E+02 1.637353 1.575663 -0.956012 2.461277 0.998383 3.281528 9.359298 0.464153 1.390089 -0.686933 -0.003052 -0.010736 -0.010493 0.015320 0.001096 0.004947 0.004941 -0.003421 0.016259 -0.006677 -0.003112 0.009789 1.673186 1.479638 0.204353 0.111177 2.100361 0.323378 1.439560 0.002489 61 C -1.312334 0.964292 12.864228 0.557394 24.052416 0.27106932E+03 0.57050998E+04 7.633955 5.813674 -0.021292 2.039579 0.999512 22.723977 63.326431 0.622402 0.467576 -1.026177 -0.045147 -0.040176 0.007389 0.060885 -0.068038 -0.002818 0.028445 -0.042424 -0.108818 -0.062636 -0.031456 0.094092 8.855953 9.934333 4.369849 -0.715356 8.103073 -1.490704 8.530453 -0.000883 62 C 2.778136 3.895691 12.905126 0.560753 24.324136 0.27733641E+03 0.58742354E+04 7.715842 5.887782 -0.128615 2.001098 0.999445 22.949579 64.294024 0.616927 0.468735 -1.024881 0.025767 0.016915 0.048267 0.057269 -0.067309 -0.016342 -0.000870 -0.063168 -0.086751 -0.065513 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0.999563 25.382597 63.362517 0.792670 0.349499 -1.150091 -0.010316 -0.005081 -0.027316 0.029637 -0.005320 -0.002591 0.003544 -0.010419 0.038219 -0.013856 -0.000313 0.014169 6.780167 5.760628 0.300848 0.245514 5.747537 -1.445158 8.832336 0.228796 137 O 5.052031 2.596726 17.258515 -0.448960 26.632315 0.38740554E+03 0.85447260E+04 6.954066 6.000629 1.197657 2.474567 0.998971 25.103741 62.350385 0.796737 0.348545 -1.152239 -0.012031 0.020138 0.015034 0.027862 0.007523 -0.014572 0.018278 0.004302 -0.066416 -0.036044 0.017088 0.018956 7.565326 6.243207 -1.617241 -2.179977 7.262784 2.204021 9.189987 0.174436 138 O 0.037877 1.479905 3.002273 -0.418581 24.872417 0.37016763E+03 0.80841580E+04 6.620944 5.860657 0.916429 2.372636 0.999301 25.121604 62.389260 0.806017 0.347957 -1.151013 -0.023435 -0.000340 0.006374 0.024289 -0.005202 -0.008450 0.010258 -0.016028 -0.060526 -0.024627 0.001436 0.023191 7.105297 8.950626 -3.186037 -0.845830 6.772856 0.628581 5.592410 0.204423 139 O 2.838408 6.473276 15.717967 -0.517374 33.122023 0.46260280E+03 0.10705689E+05 8.160292 6.601238 0.427578 2.204701 0.997353 26.556245 68.387163 0.749249 0.353243 -1.144130 -0.024943 0.001898 -0.003711 0.025289 -0.012572 0.038496 -0.038325 0.003114 -0.102246 -0.065210 0.004441 0.060769 9.380604 11.450896 -5.549228 1.116950 10.342260 -0.797830 6.348655 0.052756 140 O -2.148014 9.728995 13.699102 -0.559292 34.352567 0.54632329E+03 0.13176088E+05 8.353373 7.199431 0.329165 2.156628 0.996428 27.623643 72.548695 0.713824 0.355777 -1.142430 0.010711 0.008359 0.025047 0.028495 0.013622 0.001919 -0.010675 -0.027312 0.216849 -0.055702 -0.017770 0.073472 9.198451 7.390160 -1.171198 3.188119 7.260402 -1.208349 12.944792 0.032460 141 O 7.191620 10.275306 10.655187 -0.526572 33.919888 0.46310191E+03 0.10695544E+05 8.216280 6.548887 0.510998 2.225800 0.998385 26.528112 67.735633 0.763643 0.347288 -1.151645 -0.006240 -0.009042 -0.011796 0.016119 0.013353 0.033845 0.044413 -0.017356 -0.035296 -0.053743 -0.009312 0.063055 9.531942 6.332437 2.361638 2.106263 8.998699 4.561581 13.264690 0.046993 142 O 1.777215 6.849361 13.794654 -0.430971 24.711840 0.38925988E+03 0.86060827E+04 6.572523 6.023341 1.112887 2.433028 0.999563 25.381548 63.360431 0.792636 0.349516 -1.150074 0.010312 -0.005075 0.027328 0.029647 0.005228 -0.002586 -0.003546 -0.010331 0.038039 -0.013730 -0.000377 0.014108 6.780232 5.760681 -0.300854 0.245520 5.747590 1.445174 8.832424 0.228795 143 O 5.728228 8.616026 10.626373 -0.448960 26.632141 0.38740226E+03 0.85446459E+04 6.954098 6.000656 1.197615 2.474557 0.998971 25.103403 62.349760 0.796723 0.348551 -1.152233 0.012031 0.020138 -0.015039 0.027865 -0.007512 -0.014556 -0.018253 0.004294 -0.066339 -0.035999 0.017067 0.018932 7.565364 6.243234 1.617249 -2.179989 7.262818 -2.204034 9.190041 0.174426 144 O 3.555542 7.499205 6.292690 -0.418587 24.872555 0.37017041E+03 0.80842216E+04 6.620892 5.860615 0.916489 2.372652 0.999301 25.122023 62.390002 0.806034 0.347949 -1.151021 0.023430 -0.000344 -0.006375 0.024284 0.005193 -0.008485 -0.010270 -0.016045 -0.060647 -0.024684 0.001464 0.023219 7.105238 8.950546 3.186001 -0.845826 6.772799 -0.628579 5.592370 0.204427 145 O -0.755012 11.584624 6.423005 -0.517375 33.122202 0.46260544E+03 0.10705759E+05 8.160283 6.601227 0.427585 2.204701 0.997354 26.556452 68.387599 0.749255 0.353240 -1.144134 -0.024941 -0.001895 -0.003721 0.025288 0.012565 0.038491 0.038332 0.003111 -0.102337 -0.065231 0.004463 0.060768 9.380598 11.450894 5.549231 1.116949 10.342258 0.797832 6.348643 0.052754 146 O 4.442666 8.328905 4.404139 -0.559293 34.352741 0.54632668E+03 0.13176188E+05 8.353389 7.199445 0.329170 2.156628 0.996428 27.623751 72.548996 0.713825 0.355776 -1.142430 0.010708 -0.008361 0.025050 0.028497 -0.013628 0.001925 0.010680 -0.027316 0.216834 -0.055706 -0.017762 0.073468 9.198470 7.390190 1.171209 3.188137 7.260420 1.208358 12.944801 0.032456 147 O 3.598200 7.782594 1.360225 -0.526576 33.920099 0.46310546E+03 0.10695640E+05 8.216275 6.548881 0.511007 2.225801 0.998385 26.528325 67.736083 0.763649 0.347285 -1.151649 -0.006246 0.009047 -0.011788 0.016119 -0.013331 0.033857 -0.044426 -0.017348 -0.035295 -0.053768 -0.009289 0.063057 9.531935 6.332434 -2.361637 2.106262 8.998693 -4.561579 13.264677 0.046982 148 O 8.367896 11.208539 4.499691 -0.430984 24.712420 0.38927135E+03 0.86063725E+04 6.572462 6.023289 1.113015 2.433059 0.999563 25.382578 63.362478 0.792670 0.349499 -1.150091 0.010315 0.005081 0.027316 0.029638 -0.005318 -0.002590 0.003544 -0.010417 0.038212 -0.013853 -0.000314 0.014168 6.780166 5.760630 0.300847 0.245514 5.747539 -1.445157 8.832328 0.228807 149 O 2.134808 9.441874 1.331410 -0.448979 26.632875 0.38741576E+03 0.85449962E+04 6.954091 6.000648 1.197700 2.474575 0.998971 25.104307 62.351677 0.796748 0.348538 -1.152247 0.012029 -0.020137 -0.015027 0.027857 0.007538 -0.014595 0.018312 0.004313 -0.066530 -0.036108 0.017117 0.018991 7.565355 6.243227 -1.617246 -2.179988 7.262808 2.204030 9.190030 0.174401 150 O 7.148962 10.558695 15.587652 -0.418576 24.872214 0.37016391E+03 0.80840577E+04 6.620919 5.860637 0.916425 2.372637 0.999301 25.121445 62.388822 0.806017 0.347958 -1.151012 0.023437 0.000339 -0.006376 0.024291 -0.005205 -0.008442 0.010255 -0.016024 -0.060501 -0.024615 0.001430 0.023185 7.105268 8.950584 -3.186018 -0.845827 6.772827 0.628578 5.592392 0.204435 151 O 4.348431 5.565324 2.871958 -0.517373 33.122075 0.46260354E+03 0.10705707E+05 8.160282 6.601229 0.427579 2.204701 0.997353 26.556324 68.387304 0.749252 0.353242 -1.144132 0.024943 -0.001897 0.003716 0.025289 -0.012569 0.038495 -0.038328 0.003114 -0.102287 -0.065220 0.004450 0.060770 9.380595 11.450890 -5.549225 1.116948 10.342252 -0.797830 6.348644 0.052758 152 O 9.334853 2.309605 4.890823 -0.559294 34.352674 0.54632558E+03 0.13176157E+05 8.353389 7.199446 0.329165 2.156627 0.996428 27.623700 72.548884 0.713824 0.355777 -1.142430 -0.010710 -0.008359 -0.025048 0.028496 0.013622 0.001920 -0.010676 -0.027311 0.216845 -0.055701 -0.017769 0.073471 9.198468 7.390182 -1.171205 3.188128 7.260420 -1.208354 12.944803 0.032455 153 O -0.004781 1.763294 7.934738 -0.526573 33.919899 0.46310211E+03 0.10695552E+05 8.216294 6.548897 0.510999 2.225800 0.998385 26.528074 67.735599 0.763640 0.347289 -1.151644 0.006240 0.009040 0.011800 0.016121 0.013359 0.033842 0.044410 -0.017359 -0.035294 -0.053736 -0.009318 0.063054 9.531958 6.332447 2.361642 2.106263 8.998715 4.561588 13.264713 0.046993 154 O 5.409624 5.189239 4.795271 -0.430974 24.712024 0.38926353E+03 0.86061730E+04 6.572492 6.023315 1.112944 2.433043 0.999563 25.381926 63.361157 0.792649 0.349509 -1.150080 -0.010314 0.005078 -0.027323 0.029643 0.005262 -0.002589 -0.003545 -0.010367 0.038103 -0.013778 -0.000352 0.014130 6.780198 5.760656 -0.300850 0.245518 5.747566 1.445166 8.832372 0.228806 155 O 1.458611 3.422574 7.963552 -0.448958 26.631998 0.38739951E+03 0.85445758E+04 6.954107 6.000662 1.197596 2.474553 0.998971 25.103190 62.349330 0.796717 0.348554 -1.152229 -0.012032 -0.020139 0.015042 0.027868 -0.007505 -0.014547 -0.018239 0.004288 -0.066292 -0.035973 0.017056 0.018917 7.565375 6.243244 1.617252 -2.179996 7.262830 -2.204037 9.190051 0.174419 156 O 3.631297 4.539395 12.297235 -0.418576 24.872077 0.37016140E+03 0.80839886E+04 6.620893 5.860616 0.916441 2.372643 0.999301 25.121378 62.388583 0.806018 0.347958 -1.151012 -0.023438 0.000340 0.006377 0.024292 0.005204 -0.008443 -0.010253 -0.016026 -0.060497 -0.024614 0.001429 0.023184 7.105239 8.950543 3.186000 -0.845832 6.772799 -0.628582 5.592374 0.204432 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.934582 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= 62392 The rms potential error without charges in kcal/mol is= 2.96130 The rms potential error with partial charges in kcal/mol is= 0.67804 The RRMSE value at monopole order= 0.22897 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.67092 The RRMSE value at monopole order with cloud penetration is= 0.22656 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35971 The RRMSE value at dipole order= 0.12147 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.34775 The RRMSE value at dipole order with cloud penetration= 0.11743 ****************************************************** 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.