168 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.830000 0.000000 0.000000 }, { 0.000000 17.049000 0.000000 }, { 0.000000 0.000000 17.293000 }] Zn 7.317939 13.344423 8.566088 1.023016 Zn 7.728829 10.255144 8.841392 1.061724 Zn 4.798665 11.049968 7.468847 0.980288 Zn 8.997672 15.386211 6.788194 1.014303 Zn 8.927061 3.704577 17.212588 1.023017 Zn 8.516171 6.793856 0.194892 1.061724 Zn 0.616335 5.999032 16.115347 0.980289 Zn 7.247328 1.662789 15.434694 1.014303 Zn 3.512061 4.819923 0.080412 1.023018 Zn 3.101170 1.730644 17.098108 1.061724 Zn 6.031335 2.525468 1.177653 0.980288 Zn 1.832328 6.861711 1.858306 1.014304 Zn 1.902939 12.229077 8.726912 1.023017 Zn 2.313830 15.318356 8.451608 1.061724 Zn 10.213665 14.523532 9.824153 0.980288 Zn 3.582672 10.187289 10.504806 1.014303 H 7.505190 11.238701 12.731107 0.128805 H 7.630818 11.543878 4.579186 0.132724 H 8.044524 10.147565 2.782444 0.118945 H 7.681719 9.716225 14.444843 0.125873 H 0.664962 9.012101 13.424556 0.138061 H 0.729942 9.114395 4.361295 0.127169 H 8.739810 5.810299 4.084607 0.128805 H 8.614182 5.505122 13.225686 0.132724 H 8.200476 6.901435 11.428944 0.118945 H 8.563281 7.332775 5.798343 0.125873 H 4.750038 8.036899 4.778056 0.138061 H 4.685058 7.934605 13.007795 0.127169 H 3.324810 2.714201 13.208393 0.128805 H 3.199182 3.019378 4.067314 0.132724 H 2.785476 1.623065 5.864056 0.118945 H 3.148281 1.191725 11.494657 0.125873 H 10.165038 0.487601 12.514944 0.138061 H 10.100058 0.589895 4.285205 0.127169 H 2.090190 14.334799 4.561893 0.128805 H 2.215818 14.029622 12.713814 0.132724 H 2.629524 15.425935 14.510556 0.118945 H 2.266719 15.857275 2.848157 0.125873 H 6.079962 16.561399 3.868444 0.138061 H 6.144942 16.459105 12.931705 0.127169 C 9.214164 12.481573 6.410515 0.631987 C 10.650222 10.548216 5.367747 -0.056359 C 0.949791 10.659035 11.340749 0.627548 C 9.411270 11.105719 12.106829 -0.020690 C 8.314191 10.805656 12.888473 -0.104773 C 9.240156 12.195150 11.077896 0.633326 C 10.605819 10.416939 12.217505 -0.058354 C 0.876147 10.759624 6.405327 0.567660 C 8.461479 11.138112 4.480616 -0.113989 C 9.484914 11.433059 5.345266 -0.011273 C 9.813063 9.422982 3.411909 -0.044567 C 8.678079 10.225990 3.458600 -0.070385 C 9.637617 9.196231 14.043645 -0.025537 C 8.404080 9.888420 13.884550 -0.086867 C 10.014501 8.381288 2.405456 0.644621 C 10.693542 9.457080 13.272377 -0.106597 C 10.786680 9.629275 4.387234 -0.115024 C 9.742668 8.137488 15.171149 0.605648 C 7.030836 4.567427 15.057015 0.631987 C 5.594778 6.500784 14.014247 -0.056359 C 4.465209 6.389965 2.694249 0.627548 C 6.833730 5.943281 3.460329 -0.020690 C 7.930809 6.243344 4.241973 -0.104773 C 7.004844 4.853850 2.431396 0.633326 C 5.639181 6.632061 3.571004 -0.058354 C 4.538853 6.289376 15.051827 0.567660 C 7.783521 5.910888 13.127116 -0.113989 C 6.760086 5.615941 13.991766 -0.011273 C 6.431937 7.626018 12.058409 -0.044567 C 7.566921 6.823010 12.105100 -0.070385 C 6.607383 7.852769 5.397145 -0.025537 C 7.840920 7.160580 5.238050 -0.086867 C 6.230499 8.667712 11.051956 0.644621 C 5.551458 7.591920 4.625877 -0.106597 C 5.458320 7.419725 13.033734 -0.115024 C 6.502332 8.911512 6.524649 0.605648 C 1.615836 3.957073 2.235985 0.631988 C 0.179778 2.023716 3.278753 -0.056359 C 9.880209 2.134535 14.598751 0.627548 C 1.418730 2.581219 13.832671 -0.020690 C 2.515809 2.281156 13.051027 -0.104773 C 1.589844 3.670650 14.861604 0.633326 C 0.224181 1.892439 13.721995 -0.058354 C 9.953853 2.235124 2.241173 0.567660 C 2.368521 2.613612 4.165884 -0.113989 C 1.345086 2.908559 3.301234 -0.011273 C 1.016937 0.898482 5.234591 -0.044568 C 2.151921 1.701490 5.187900 -0.070385 C 1.192383 0.671731 11.895855 -0.025537 C 2.425920 1.363920 12.054950 -0.086867 C 0.815499 16.905788 6.241044 0.644621 C 0.136458 0.932580 12.667123 -0.106597 C 0.043320 1.104775 4.259266 -0.115024 C 1.087332 16.661988 10.768351 0.605648 C 3.799164 13.091927 10.882485 0.631988 C 5.235222 15.025284 11.925253 -0.056359 C 6.364791 14.914465 5.952251 0.627548 C 3.996270 14.467781 5.186171 -0.020690 C 2.899191 14.767844 4.404527 -0.104773 C 3.825156 13.378350 6.215104 0.633326 C 5.190819 15.156561 5.075496 -0.058354 C 6.291147 14.813876 10.887673 0.567660 C 3.046479 14.435388 12.812384 -0.113989 C 4.069914 14.140441 11.947734 -0.011273 C 4.398063 16.150518 13.881091 -0.044567 C 3.263079 15.347510 13.834400 -0.070385 C 4.222617 16.377269 3.249355 -0.025537 C 2.989080 15.685080 3.408450 -0.086867 C 4.599501 0.143212 14.887544 0.644621 C 5.278542 16.116420 4.020623 -0.106597 C 5.371680 15.944225 12.905766 -0.115024 C 4.327668 0.387012 2.121851 0.605648 O 8.479890 12.036594 10.029940 -0.606678 O 6.169851 11.555812 8.717401 -0.674966 O 8.336934 12.178101 7.261331 -0.565370 O 9.034386 8.118734 1.599603 -0.605859 O 8.816703 7.910736 15.928582 -0.528480 O 0.641136 11.513190 7.323586 -0.476490 O 8.668332 14.929809 8.662064 -0.726330 O 1.755543 9.847502 6.450289 -0.366422 O 0.768930 11.276209 10.270313 -0.571711 O 9.808731 13.274351 11.268119 -0.507287 O 9.761079 13.589758 6.213375 -0.493113 O 0.074727 7.562936 15.124458 -0.520585 O 2.075028 10.205531 11.643377 -0.556059 O 0.248007 7.747066 2.384705 -0.547930 O 7.765110 5.012406 1.383440 -0.606678 O 10.075149 5.493188 0.070901 -0.674967 O 7.908066 4.870899 15.907831 -0.565370 O 7.210614 8.930266 10.246103 -0.605859 O 7.428297 9.138264 7.282082 -0.528480 O 4.773864 5.535810 15.970086 -0.476490 O 7.576668 2.119191 0.015564 -0.726330 O 3.659457 7.201498 15.096789 -0.366421 O 4.646070 5.772791 1.623813 -0.571711 O 6.436269 3.774649 2.621619 -0.507287 O 6.483921 3.459242 14.859875 -0.493113 O 5.340273 9.486064 6.477958 -0.520585 O 3.339972 6.843469 2.996877 -0.556059 O 5.166993 9.301934 11.031205 -0.547930 O 2.350110 3.512094 15.909560 -0.606678 O 4.660149 3.031312 17.222099 -0.674969 O 2.493066 3.653601 1.385169 -0.565370 O 1.795614 16.643234 7.046898 -0.605859 O 2.013297 16.435236 10.010918 -0.528481 O 10.188864 2.988690 1.322915 -0.476490 O 2.161668 6.405309 -0.015564 -0.726332 O 9.074457 1.323002 2.196211 -0.366423 O 10.061070 2.751709 15.669187 -0.571711 O 1.021269 4.749851 14.671381 -0.507287 O 1.068921 5.065258 2.433125 -0.493113 O 10.755273 16.087436 10.815042 -0.520585 O 8.754972 1.681031 14.296123 -0.556059 O 10.581993 16.271566 6.261795 -0.547930 O 3.064890 13.536906 7.263060 -0.606678 O 0.754851 14.017688 8.575599 -0.674966 O 2.921934 13.395399 10.031669 -0.565370 O 3.619386 0.405766 15.693397 -0.605859 O 3.401703 0.613764 1.364418 -0.528480 O 6.056136 14.060310 9.969415 -0.476490 O 3.253332 10.643691 8.630936 -0.726332 O 7.170543 15.725998 10.842711 -0.366423 O 6.183930 14.297291 7.022687 -0.571711 O 4.393731 12.299149 6.024881 -0.507288 O 4.346079 11.983742 11.079625 -0.493113 O 5.489727 0.961564 2.168542 -0.520585 O 7.490028 15.367969 5.649623 -0.556059 O 5.663007 0.777434 14.908295 -0.547930 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 7.317939 13.344423 8.566088 1.023016 81.026577 0.15383258E+04 0.47128416E+05 17.047049 14.240313 0.065679 1.895653 0.998376 45.187065 125.470142 0.404436 0.494336 -1.073051 -0.033564 -0.022782 0.015808 0.043536 0.005108 0.018710 0.004108 0.001785 -0.089861 -0.036715 0.010892 0.025824 20.631085 21.683167 -2.007346 -2.666603 18.366726 0.419989 21.843361 0.102936 2 Zn 7.728829 10.255144 8.841392 1.061724 78.165683 0.15218437E+04 0.46163440E+05 15.379908 13.129489 0.271170 1.976506 0.998931 42.926581 115.838542 0.475358 0.424773 -1.122596 0.102597 -0.022978 -0.000150 0.105139 -0.076013 -0.035911 -0.005791 0.075278 -0.250338 -0.097314 -0.032816 0.130129 18.046557 13.849378 3.531922 1.255686 18.129133 -0.099819 22.161159 0.025375 3 Zn 4.798665 11.049968 7.468847 0.980288 83.956250 0.17781747E+04 0.56195558E+05 16.104887 14.122965 0.005416 1.881816 0.997933 45.514901 126.216024 0.460755 0.420638 -1.123019 -0.043525 0.000593 -0.012751 0.045359 0.058338 -0.000991 0.031716 -0.017116 0.063362 -0.074581 0.011868 0.062713 18.549412 20.871289 -3.990031 -1.168425 18.670986 1.211418 16.105962 0.100247 4 Zn 8.997672 15.386211 6.788194 1.014303 83.052741 0.15158649E+04 0.45991598E+05 15.858031 12.998849 0.122488 1.920383 0.999486 44.048702 119.342315 0.482956 0.418004 -1.125772 0.030449 0.034036 -0.029451 0.054341 -0.038312 -0.026086 0.004938 -0.034681 0.124272 -0.066329 0.011701 0.054628 18.822233 24.915026 5.242512 -0.534845 16.842242 -3.540142 14.709432 0.044233 5 Zn 8.927061 3.704577 17.212588 1.023017 81.026498 0.15383240E+04 0.47128350E+05 17.047046 14.240311 0.065674 1.895651 0.998376 45.187061 125.470157 0.404436 0.494336 -1.073051 0.033564 0.022782 0.015808 0.043537 0.005108 -0.018710 -0.004108 0.001785 -0.089862 -0.036715 0.010891 0.025824 20.631081 21.683167 -2.007345 2.666604 18.366721 -0.419990 21.843355 0.102941 6 Zn 8.516171 6.793856 0.194892 1.061724 78.165746 0.15218452E+04 0.46163502E+05 15.379919 13.129498 0.271167 1.976505 0.998931 42.926595 115.838612 0.475358 0.424773 -1.122596 -0.102597 0.022978 -0.000151 0.105139 -0.076013 0.035912 0.005791 0.075279 -0.250339 -0.097314 -0.032816 0.130130 18.046569 13.849390 3.531926 -1.255688 18.129145 0.099820 22.161173 0.025375 7 Zn 0.616335 5.999032 16.115347 0.980289 83.956327 0.17781766E+04 0.56195637E+05 16.104900 14.122976 0.005413 1.881815 0.997933 45.514925 126.216139 0.460754 0.420638 -1.123019 0.043525 -0.000593 -0.012751 0.045358 0.058338 0.000991 -0.031716 -0.017117 0.063365 -0.074581 0.011868 0.062713 18.549429 20.871311 -3.990036 1.168428 18.671002 -1.211421 16.105975 0.100246 8 Zn 7.247328 1.662789 15.434694 1.014303 83.052777 0.15158658E+04 0.45991634E+05 15.858037 12.998854 0.122486 1.920382 0.999486 44.048711 119.342360 0.482956 0.418004 -1.125771 -0.030449 -0.034036 -0.029451 0.054341 -0.038312 0.026086 -0.004938 -0.034682 0.124272 -0.066329 0.011701 0.054628 18.822240 24.915034 5.242513 0.534845 16.842250 3.540143 14.709437 0.044233 9 Zn 3.512061 4.819923 0.080412 1.023018 81.026487 0.15383234E+04 0.47128329E+05 17.047048 14.240311 0.065674 1.895651 0.998376 45.187076 125.470216 0.404435 0.494336 -1.073050 0.033564 -0.022782 -0.015808 0.043537 -0.005108 0.018710 -0.004108 0.001785 -0.089862 -0.036716 0.010892 0.025824 20.631085 21.683173 2.007347 -2.666609 18.366724 -0.419993 21.843358 0.102940 10 Zn 3.101170 1.730644 17.098108 1.061724 78.165829 0.15218473E+04 0.46163579E+05 15.379930 13.129507 0.271166 1.976505 0.998931 42.926618 115.838698 0.475358 0.424773 -1.122596 -0.102596 -0.022978 0.000150 0.105138 0.076013 -0.035912 0.005791 0.075279 -0.250340 -0.097314 -0.032816 0.130130 18.046583 13.849403 -3.531933 1.255690 18.129157 0.099817 22.161189 0.025375 11 Zn 6.031335 2.525468 1.177653 0.980288 83.956401 0.17781787E+04 0.56195723E+05 16.104912 14.122986 0.005412 1.881814 0.997933 45.514950 126.216247 0.460754 0.420638 -1.123019 0.043525 0.000594 0.012751 0.045358 -0.058338 -0.000991 -0.031716 -0.017118 0.063364 -0.074581 0.011868 0.062714 18.549442 20.871327 3.990038 -1.168427 18.671015 -1.211423 16.105986 0.100247 12 Zn 1.832328 6.861711 1.858306 1.014304 83.052751 0.15158651E+04 0.45991607E+05 15.858033 12.998850 0.122488 1.920383 0.999486 44.048705 119.342331 0.482956 0.418004 -1.125772 -0.030449 0.034036 0.029451 0.054341 0.038312 -0.026086 -0.004938 -0.034681 0.124272 -0.066329 0.011701 0.054628 18.822236 24.915027 -5.242512 -0.534846 16.842245 3.540143 14.709435 0.044233 13 Zn 1.902939 12.229077 8.726912 1.023017 81.026554 0.15383252E+04 0.47128388E+05 17.047044 14.240309 0.065679 1.895653 0.998376 45.187039 125.470049 0.404436 0.494336 -1.073051 -0.033563 0.022782 -0.015808 0.043536 -0.005108 -0.018710 0.004108 0.001785 -0.089860 -0.036715 0.010891 0.025824 20.631079 21.683164 2.007348 2.666606 18.366720 0.419991 21.843354 0.102939 14 Zn 2.313830 15.318356 8.451608 1.061724 78.165674 0.15218433E+04 0.46163427E+05 15.379907 13.129487 0.271170 1.976507 0.998931 42.926576 115.838521 0.475358 0.424773 -1.122596 0.102597 0.022978 0.000151 0.105139 0.076013 0.035911 -0.005791 0.075278 -0.250337 -0.097313 -0.032816 0.130129 18.046555 13.849380 -3.531928 -1.255686 18.129131 -0.099820 22.161153 0.025375 15 Zn 10.213665 14.523532 9.824153 0.980288 83.956237 0.17781743E+04 0.56195544E+05 16.104886 14.122964 0.005416 1.881816 0.997933 45.514895 126.216003 0.460755 0.420638 -1.123019 -0.043525 -0.000593 0.012752 0.045358 -0.058338 0.000991 0.031716 -0.017115 0.063361 -0.074581 0.011868 0.062713 18.549411 20.871286 3.990030 1.168425 18.670985 1.211419 16.105961 0.100247 16 Zn 3.582672 10.187289 10.504806 1.014303 83.052707 0.15158643E+04 0.45991574E+05 15.858027 12.998846 0.122488 1.920383 0.999486 44.048694 119.342285 0.482956 0.418004 -1.125772 0.030449 -0.034036 0.029450 0.054341 0.038312 0.026086 0.004938 -0.034681 0.124271 -0.066329 0.011701 0.054628 18.822227 24.915015 -5.242509 0.534845 16.842237 -3.540141 14.709429 0.044233 17 H 7.505190 11.238701 12.731107 0.128805 0.986474 0.69839594E+01 0.65809127E+02 1.605172 1.522735 -0.735413 2.546548 0.999847 3.146773 8.434544 0.522088 1.245025 -0.718861 -0.038137 0.015012 -0.007109 0.041597 -0.005371 -0.003652 -0.010775 0.015539 -0.012830 -0.017267 0.005675 0.011592 1.643603 1.964436 -0.356850 0.154548 1.579263 -0.172312 1.387110 0.000175 18 H 7.630818 11.543878 4.579186 0.132724 0.979719 0.69793115E+01 0.65836505E+02 1.605772 1.528586 -0.744710 2.543720 0.999830 3.151309 8.485797 0.517194 1.255448 -0.716469 -0.037713 0.012218 0.006148 0.040117 -0.006514 0.004427 0.010429 0.015413 -0.006473 -0.017412 0.006196 0.011216 1.641567 1.965496 -0.377403 -0.124642 1.580214 0.147448 1.378991 0.000621 19 H 8.044524 10.147565 2.782444 0.118945 1.121739 0.82436063E+01 0.79975403E+02 1.664854 1.589919 -0.870117 2.470699 0.999197 3.190074 8.333964 0.549039 1.149910 -0.742373 -0.028169 0.001190 -0.030643 0.041640 -0.008760 0.010583 0.000136 0.019415 0.005523 -0.015141 -0.003086 0.018228 1.681745 1.696279 0.036073 0.371900 1.458684 0.183335 1.890271 0.000058 20 H 7.681719 9.716225 14.444843 0.125873 1.111041 0.80859714E+01 0.78347450E+02 1.679727 1.594750 -0.859880 2.481872 0.999244 3.182393 8.406081 0.535956 1.179463 -0.735051 -0.034155 -0.003119 0.023743 0.041714 -0.006219 -0.010175 -0.004909 0.021892 -0.009757 -0.016128 -0.001885 0.018013 1.709635 1.855558 0.160927 -0.376166 1.498054 -0.237097 1.775293 0.000014 21 H 0.664962 9.012101 13.424556 0.138061 1.051182 0.76236029E+01 0.73639114E+02 1.676649 1.591178 -1.174671 2.338760 0.996776 3.361902 9.209663 0.509154 1.245399 -0.716742 0.035819 -0.019196 0.010073 0.041868 -0.008943 0.004817 0.002835 0.010645 -0.014864 -0.011625 -0.001711 0.013336 1.702072 1.979058 -0.277171 0.062285 1.623332 -0.271864 1.503827 0.000294 22 H 0.729942 9.114395 4.361295 0.127169 1.082946 0.80011911E+01 0.78333098E+02 1.716675 1.634031 -1.278132 2.282970 0.995925 3.479209 9.638289 0.499940 1.251403 -0.714903 0.033679 -0.020944 -0.000207 0.039661 -0.007550 -0.003252 -0.002780 0.006457 -0.029706 -0.011912 -0.001313 0.013225 1.742685 1.966161 -0.354843 -0.022306 1.722925 0.251791 1.538968 0.001858 23 H 8.739810 5.810299 4.084607 0.128805 0.986474 0.69839594E+01 0.65809128E+02 1.605172 1.522735 -0.735413 2.546547 0.999847 3.146773 8.434545 0.522088 1.245026 -0.718861 0.038137 -0.015012 -0.007110 0.041597 -0.005371 0.003652 0.010775 0.015539 -0.012830 -0.017267 0.005675 0.011592 1.643603 1.964436 -0.356850 -0.154548 1.579263 0.172312 1.387110 0.000175 24 H 8.614182 5.505122 13.225686 0.132724 0.979719 0.69793087E+01 0.65836477E+02 1.605772 1.528587 -0.744710 2.543720 0.999830 3.151308 8.485796 0.517193 1.255449 -0.716469 0.037713 -0.012218 0.006148 0.040117 -0.006514 -0.004427 -0.010429 0.015413 -0.006473 -0.017412 0.006196 0.011216 1.641567 1.965496 -0.377404 0.124642 1.580214 -0.147448 1.378991 0.000621 25 H 8.200476 6.901435 11.428944 0.118945 1.121740 0.82436126E+01 0.79975474E+02 1.664854 1.589919 -0.870118 2.470698 0.999197 3.190076 8.333968 0.549039 1.149909 -0.742374 0.028169 -0.001190 -0.030643 0.041640 -0.008760 -0.010583 -0.000136 0.019415 0.005522 -0.015141 -0.003086 0.018228 1.681745 1.696279 0.036073 -0.371900 1.458684 -0.183335 1.890271 0.000058 26 H 8.563281 7.332775 5.798343 0.125873 1.111041 0.80859714E+01 0.78347450E+02 1.679727 1.594750 -0.859880 2.481872 0.999244 3.182393 8.406081 0.535956 1.179463 -0.735051 0.034155 0.003119 0.023743 0.041714 -0.006219 0.010175 0.004909 0.021892 -0.009757 -0.016128 -0.001885 0.018013 1.709635 1.855558 0.160927 0.376166 1.498054 0.237097 1.775293 0.000014 27 H 4.750038 8.036899 4.778056 0.138061 1.051182 0.76236031E+01 0.73639113E+02 1.676649 1.591177 -1.174670 2.338761 0.996776 3.361902 9.209661 0.509155 1.245398 -0.716742 -0.035819 0.019196 0.010073 0.041868 -0.008943 -0.004817 -0.002835 0.010645 -0.014864 -0.011625 -0.001711 0.013336 1.702072 1.979057 -0.277171 -0.062285 1.623331 0.271863 1.503827 0.000294 28 H 4.685058 7.934605 13.007795 0.127169 1.082946 0.80011946E+01 0.78333136E+02 1.716674 1.634031 -1.278132 2.282969 0.995925 3.479210 9.638290 0.499941 1.251402 -0.714903 -0.033679 0.020944 -0.000207 0.039661 -0.007550 0.003252 0.002780 0.006457 -0.029706 -0.011912 -0.001313 0.013225 1.742684 1.966160 -0.354843 0.022306 1.722925 -0.251791 1.538968 0.001858 29 H 3.324810 2.714201 13.208393 0.128805 0.986474 0.69839593E+01 0.65809130E+02 1.605173 1.522735 -0.735413 2.546547 0.999847 3.146773 8.434546 0.522087 1.245026 -0.718861 0.038137 0.015012 0.007110 0.041597 0.005371 -0.003652 0.010775 0.015539 -0.012830 -0.017268 0.005675 0.011592 1.643603 1.964436 0.356851 0.154549 1.579263 0.172312 1.387111 0.000175 30 H 3.199182 3.019378 4.067314 0.132724 0.979719 0.69793087E+01 0.65836476E+02 1.605772 1.528587 -0.744710 2.543720 0.999830 3.151308 8.485796 0.517193 1.255449 -0.716469 0.037713 0.012218 -0.006148 0.040117 0.006514 0.004427 -0.010429 0.015413 -0.006473 -0.017412 0.006196 0.011216 1.641567 1.965496 0.377404 -0.124642 1.580214 -0.147448 1.378991 0.000621 31 H 2.785476 1.623065 5.864056 0.118945 1.121740 0.82436153E+01 0.79975511E+02 1.664854 1.589920 -0.870118 2.470698 0.999197 3.190076 8.333970 0.549039 1.149910 -0.742373 0.028169 0.001190 0.030643 0.041640 0.008760 0.010583 -0.000136 0.019415 0.005522 -0.015141 -0.003086 0.018228 1.681745 1.696280 -0.036073 0.371900 1.458685 -0.183335 1.890272 0.000058 32 H 3.148281 1.191725 11.494657 0.125873 1.111041 0.80859696E+01 0.78347427E+02 1.679726 1.594750 -0.859880 2.481872 0.999244 3.182393 8.406080 0.535956 1.179463 -0.735051 0.034155 -0.003119 -0.023743 0.041714 0.006219 -0.010175 0.004909 0.021892 -0.009757 -0.016128 -0.001885 0.018013 1.709635 1.855558 -0.160926 -0.376166 1.498054 0.237097 1.775293 0.000014 33 H 10.165038 0.487601 12.514944 0.138061 1.051182 0.76236033E+01 0.73639115E+02 1.676649 1.591177 -1.174670 2.338761 0.996776 3.361902 9.209661 0.509155 1.245398 -0.716742 -0.035819 -0.019196 -0.010073 0.041868 0.008943 0.004817 -0.002835 0.010645 -0.014864 -0.011625 -0.001711 0.013336 1.702072 1.979058 0.277171 0.062285 1.623331 0.271864 1.503827 0.000294 34 H 10.100058 0.589895 4.285205 0.127169 1.082946 0.80011879E+01 0.78333056E+02 1.716674 1.634030 -1.278131 2.282970 0.995925 3.479209 9.638287 0.499941 1.251403 -0.714903 -0.033679 -0.020944 0.000207 0.039661 0.007550 -0.003252 0.002780 0.006457 -0.029706 -0.011912 -0.001313 0.013225 1.742684 1.966160 0.354843 -0.022306 1.722924 -0.251791 1.538968 0.001858 35 H 2.090190 14.334799 4.561893 0.128805 0.986475 0.69839632E+01 0.65809171E+02 1.605172 1.522735 -0.735414 2.546547 0.999847 3.146774 8.434547 0.522088 1.245025 -0.718861 -0.038137 -0.015012 0.007110 0.041597 0.005371 0.003652 -0.010775 0.015539 -0.012830 -0.017267 0.005675 0.011592 1.643603 1.964436 0.356851 -0.154548 1.579263 -0.172312 1.387111 0.000175 36 H 2.215818 14.029622 12.713814 0.132724 0.979719 0.69793127E+01 0.65836519E+02 1.605772 1.528586 -0.744710 2.543720 0.999830 3.151309 8.485797 0.517194 1.255448 -0.716469 -0.037713 -0.012218 -0.006148 0.040117 0.006514 -0.004427 0.010429 0.015413 -0.006473 -0.017412 0.006196 0.011216 1.641567 1.965496 0.377404 0.124642 1.580214 0.147448 1.378991 0.000621 37 H 2.629524 15.425935 14.510556 0.118945 1.121739 0.82436087E+01 0.79975427E+02 1.664853 1.589919 -0.870118 2.470698 0.999197 3.190075 8.333965 0.549039 1.149910 -0.742374 -0.028169 -0.001190 0.030643 0.041640 0.008760 -0.010583 0.000136 0.019415 0.005522 -0.015141 -0.003086 0.018228 1.681744 1.696279 -0.036073 -0.371900 1.458684 0.183335 1.890270 0.000058 38 H 2.266719 15.857275 2.848157 0.125873 1.111041 0.80859691E+01 0.78347418E+02 1.679726 1.594750 -0.859880 2.481872 0.999244 3.182393 8.406079 0.535956 1.179463 -0.735051 -0.034155 0.003119 -0.023743 0.041714 0.006219 0.010175 -0.004909 0.021892 -0.009757 -0.016128 -0.001885 0.018013 1.709634 1.855557 -0.160926 0.376166 1.498054 -0.237097 1.775292 0.000014 39 H 6.079962 16.561399 3.868444 0.138061 1.051182 0.76236017E+01 0.73639098E+02 1.676649 1.591177 -1.174671 2.338760 0.996776 3.361902 9.209662 0.509154 1.245398 -0.716742 0.035819 0.019196 -0.010073 0.041868 0.008943 -0.004817 0.002835 0.010645 -0.014864 -0.011625 -0.001711 0.013336 1.702072 1.979057 0.277171 -0.062285 1.623331 -0.271863 1.503827 0.000294 40 H 6.144942 16.459105 12.931705 0.127169 1.082947 0.80011952E+01 0.78333139E+02 1.716674 1.634031 -1.278132 2.282969 0.995925 3.479210 9.638288 0.499941 1.251402 -0.714903 0.033679 0.020944 0.000207 0.039661 0.007550 0.003252 -0.002780 0.006457 -0.029706 -0.011912 -0.001313 0.013225 1.742684 1.966160 0.354843 0.022306 1.722924 0.251791 1.538968 0.001858 41 C 9.214164 12.481573 6.410515 0.631987 23.404826 0.25076986E+03 0.52290710E+04 7.726281 5.745969 -0.218265 1.991575 0.999363 22.511285 64.552628 0.594942 0.493722 -1.002068 -0.013479 0.034904 0.052657 0.064596 -0.022967 0.082236 -0.026595 0.108571 0.022193 -0.068459 -0.052203 0.120661 9.307621 7.787914 1.002517 -2.765070 11.191616 2.389612 8.943333 0.002388 42 C 10.650222 10.548216 5.367747 -0.056359 41.966929 0.46272538E+03 0.10959306E+05 10.398983 7.119845 0.153682 2.045522 0.999518 27.806102 78.112367 0.629502 0.410818 -1.076607 -0.033853 -0.019217 -0.018629 0.043155 -0.007836 -0.001929 -0.010706 -0.000552 0.013685 -0.014647 0.001447 0.013199 13.527759 12.264999 -0.170864 4.281885 12.082832 7.591982 16.235445 0.033826 43 C 0.949791 10.659035 11.340749 0.627548 23.696177 0.23809777E+03 0.48662738E+04 7.610208 5.477826 0.012639 2.069590 0.999588 21.726477 60.269125 0.634121 0.472599 -1.020288 0.051089 0.005189 -0.025335 0.057262 0.025165 0.033145 0.058007 -0.131754 -0.041148 -0.076746 -0.033461 0.110207 9.247250 12.630535 0.316408 -2.781350 5.939016 -3.007982 9.172200 -0.000296 44 C 9.411270 11.105719 12.106829 -0.020690 38.986717 0.45451168E+03 0.10751350E+05 10.021764 7.134717 -0.229153 1.928828 0.998630 27.685109 78.548371 0.616522 0.419991 -1.067227 -0.000323 -0.023918 0.042658 0.048907 0.017604 0.016961 0.021775 -0.033175 0.013288 -0.028899 -0.012666 0.041564 12.531021 12.211234 -0.907103 -1.369921 12.469443 -7.284893 12.912384 0.000149 45 C 8.314191 10.805656 12.888473 -0.104773 32.366631 0.40212969E+03 0.92991859E+04 8.923742 6.766624 0.130707 2.030346 0.999298 28.612271 82.377994 0.620323 0.426982 -1.054408 0.014754 -0.016485 -0.002546 0.022269 -0.006154 0.004976 0.009791 0.034560 -0.062972 -0.026946 -0.002115 0.029061 10.591116 9.901003 -0.247262 -1.257726 10.386760 -5.983256 11.485583 0.001219 46 C 9.240156 12.195150 11.077896 0.633326 24.401486 0.25779673E+03 0.53997646E+04 7.914437 5.795942 -0.193373 1.995077 0.999193 22.480494 64.099752 0.598421 0.488655 -1.007093 -0.022828 0.052334 -0.041842 0.070786 -0.047294 -0.067115 0.030438 0.122732 -0.032250 -0.073886 -0.049230 0.123116 9.632394 7.633030 1.252414 2.479917 11.185098 -3.486003 10.079054 -0.000661 47 C 10.605819 10.416939 12.217505 -0.058354 42.547105 0.45541268E+03 0.10737525E+05 10.494354 7.058008 0.104121 2.034627 0.999379 27.575680 77.156165 0.633310 0.410195 -1.077588 -0.026816 -0.018190 0.032312 0.045761 0.001635 0.011115 -0.001173 -0.006014 0.021220 -0.013089 -0.000215 0.013303 13.756842 15.524264 0.814074 -4.887570 11.153373 -6.992069 14.592888 0.001394 48 C 0.876147 10.759624 6.405327 0.567660 23.083627 0.24782337E+03 0.51097795E+04 7.450902 5.579222 0.078994 2.086902 0.999660 22.097555 61.324535 0.630681 0.471017 -1.022386 0.029754 0.019091 0.041176 0.054271 0.056739 -0.043479 -0.049264 -0.024703 -0.032872 -0.053961 -0.047822 0.101783 8.805794 8.895346 -0.224218 3.102163 7.461515 3.542836 10.060522 -0.002948 49 C 8.461479 11.138112 4.480616 -0.113989 32.048096 0.40983318E+03 0.95152554E+04 8.855393 6.819315 0.162318 2.039711 0.999241 28.724261 82.662993 0.619994 0.425506 -1.056113 0.006284 -0.021889 -0.005468 0.023421 -0.009207 -0.000734 -0.007905 0.019884 -0.025718 -0.016622 -0.001414 0.018035 10.453308 9.132719 -1.296884 0.476506 10.544973 5.944745 11.682231 0.003900 50 C 9.484914 11.433059 5.345266 -0.011273 38.105917 0.47314473E+03 0.11283897E+05 9.883486 7.272953 -0.136978 1.956320 0.998908 27.706595 78.448616 0.612607 0.419236 -1.069712 0.014153 -0.017370 -0.038231 0.044313 0.022002 -0.024987 -0.027612 -0.025154 -0.021552 -0.033528 -0.018231 0.051759 12.211745 10.681457 -2.135387 0.640949 13.153479 7.100080 12.800298 0.022795 51 C 9.813063 9.422982 3.411909 -0.044567 40.714476 0.43158998E+03 0.10041284E+05 10.226865 6.849846 0.019014 2.011443 0.999385 27.135321 75.450043 0.645753 0.407682 -1.079115 -0.002005 0.032257 0.038479 0.050251 0.000632 0.011008 -0.006421 0.020217 -0.004150 -0.014680 -0.002898 0.017578 14.066042 10.056095 -2.282428 0.273637 15.822579 10.079531 16.319452 0.004358 52 C 8.678079 10.225990 3.458600 -0.070385 32.114945 0.40671257E+03 0.94200435E+04 8.883297 6.800197 0.004468 1.982543 0.999595 28.604324 82.083785 0.620232 0.426370 -1.056108 0.012428 0.014786 0.022169 0.029403 0.011365 0.011982 -0.021026 0.035803 0.007673 -0.036770 0.013271 0.023499 10.538514 8.615710 -2.588255 -0.306900 11.372532 5.899910 11.627300 -0.001289 53 C 9.637617 9.196231 14.043645 -0.025537 38.900718 0.43380162E+03 0.10095133E+05 9.923257 6.867538 0.076613 2.030002 0.999284 27.037127 74.930773 0.645570 0.407701 -1.080226 -0.000231 0.029764 -0.034847 0.045829 -0.011736 0.007870 0.002632 0.011221 -0.016739 -0.015037 -0.002065 0.017102 13.267933 10.676256 -0.555437 -1.338749 13.802577 -9.205930 15.324966 0.011404 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0.58963863E+03 0.14536946E+05 9.216896 7.610784 0.111296 2.082708 0.995647 28.199174 75.595689 0.674396 0.368387 -1.129228 -0.002881 -0.012326 -0.008877 0.015461 -0.006707 0.033003 -0.010921 -0.133873 0.105015 -0.093052 0.033916 0.059135 10.707107 9.264453 -0.786235 -1.935693 8.560041 5.204777 14.296826 0.006279 150 O 1.021269 4.749851 14.671381 -0.507287 30.579188 0.44919632E+03 0.10357302E+05 7.772001 6.547045 0.329115 2.176651 0.996731 26.539999 69.044294 0.742352 0.357837 -1.136254 0.019797 -0.004913 0.013176 0.024283 -0.011038 -0.045991 -0.018541 -0.001550 -0.158122 -0.078327 0.031187 0.047140 8.776319 7.427629 -3.698763 -0.133761 12.946430 1.174903 5.954899 0.007536 151 O 1.068921 5.065258 2.433125 -0.493113 33.295914 0.49641220E+03 0.11719068E+05 8.263696 6.936068 0.311545 2.170199 0.996835 26.718810 70.011103 0.713904 0.363426 -1.133455 -0.025061 -0.012189 -0.025469 0.037753 -0.024892 0.053099 0.032427 -0.007515 -0.087051 -0.082400 0.034570 0.047830 9.421804 7.628265 -2.614148 -0.402960 15.080319 -0.095651 5.556829 0.068440 152 O 10.755273 16.087436 10.815042 -0.520585 34.065163 0.48163853E+03 0.11234248E+05 8.291795 6.711091 0.515516 2.240269 0.997046 26.397590 67.754587 0.748836 0.350668 -1.148766 -0.005026 0.020868 0.011552 0.024376 0.031179 0.013241 -0.027088 0.025882 -0.110656 -0.057966 0.005553 0.052414 9.719475 10.360777 4.637320 1.864788 11.354535 3.852037 7.443115 0.036789 153 O 8.754972 1.681031 14.296123 -0.556059 32.002310 0.43646060E+03 0.99316460E+04 7.819837 6.306632 0.698653 2.287410 0.999138 26.412694 66.933281 0.787678 0.341729 -1.156347 0.031155 0.023641 0.003094 0.039232 0.010468 0.018859 -0.034861 0.040848 -0.155049 -0.072107 0.021862 0.050245 8.904732 15.176071 1.392590 -1.074561 5.652593 0.984376 5.885531 0.002424 154 O 10.581993 16.271566 6.261795 -0.547930 41.952728 0.49088547E+03 0.11513513E+05 9.541555 6.777740 0.484306 2.226000 0.997304 26.557235 68.528426 0.744145 0.350930 -1.147653 0.051511 -0.012315 -0.010100 0.053917 0.010804 -0.019253 0.054268 -0.006221 -0.056740 -0.066277 0.012747 0.053530 12.146440 16.233033 7.976290 -3.220175 12.725173 -3.748580 7.481115 0.009103 155 O 3.064890 13.536906 7.263060 -0.606678 48.615625 0.72673034E+03 0.18811509E+05 10.638217 8.374321 0.119895 2.066237 0.995707 29.361850 79.728875 0.653881 0.361874 -1.138287 0.005117 -0.032473 -0.025810 0.041795 0.011808 -0.000066 0.038469 0.125406 0.104885 -0.092782 0.043029 0.049753 12.732500 13.351137 -0.612632 -7.615038 8.688556 -0.526046 16.157808 0.001915 156 O 0.754851 14.017688 8.575599 -0.674966 50.617534 0.10137225E+04 0.28356599E+05 10.825279 9.825528 -0.075099 1.980242 0.994435 31.708105 87.869149 0.613122 0.357128 -1.148516 -0.041069 -0.039258 -0.084855 0.102118 -0.006642 0.091935 0.000116 0.090035 0.276714 -0.092130 -0.056588 0.148718 12.068157 15.013427 -1.058219 -1.536591 11.467596 0.388445 9.723448 0.554184 157 O 2.921934 13.395399 10.031669 -0.565370 45.656889 0.67447537E+03 0.17202459E+05 10.277808 8.136341 -0.105150 2.007793 0.994824 28.756887 78.493813 0.652466 0.368064 -1.129105 0.014327 -0.017731 0.017949 0.029014 0.003824 -0.012309 -0.028871 0.114134 0.080774 -0.078442 0.025613 0.052828 12.268718 13.337927 -0.352274 7.207176 8.670223 0.333774 14.798005 0.042573 158 O 3.619386 0.405766 15.693397 -0.605859 38.105497 0.54575157E+03 0.13124471E+05 8.915985 7.118871 0.493951 2.196701 0.998028 28.004920 72.819290 0.731410 0.348224 -1.151584 0.041347 -0.003486 -0.017935 0.045204 -0.041357 -0.040267 -0.025565 0.015687 0.052922 -0.073909 0.023411 0.050498 10.651320 9.088389 -2.447493 -4.289449 8.870622 5.162412 13.994948 0.004631 159 O 3.401703 0.613764 1.364418 -0.528480 33.899185 0.47102797E+03 0.10961551E+05 8.287283 6.673735 0.324145 2.166171 0.997886 26.727169 69.258133 0.742264 0.354587 -1.141837 0.021612 -0.010672 0.016527 0.029225 -0.045648 0.019020 0.036858 0.004645 0.052662 -0.072364 0.025542 0.046822 9.786049 8.195620 -1.952760 3.698298 7.859923 -4.436036 13.302604 0.013618 160 O 6.056136 14.060310 9.969415 -0.476490 36.821085 0.51161475E+03 0.12179132E+05 8.945323 7.104689 0.030983 2.095610 0.993972 26.302825 69.390301 0.695432 0.369980 -1.127499 -0.002621 0.024219 0.004056 0.024696 -0.021256 0.043090 0.005258 -0.068992 0.020098 -0.068478 0.027689 0.040790 10.696442 8.707951 -1.092473 -2.774050 9.575961 5.666498 13.805415 0.044243 161 O 3.253332 10.643691 8.630936 -0.726332 44.686279 0.91165759E+03 0.24861017E+05 9.862026 9.205288 0.227535 2.045871 0.997816 32.614342 89.556840 0.644384 0.348557 -1.154252 -0.032840 -0.059477 -0.051945 0.085524 0.070728 0.045651 0.064420 0.013151 -0.060022 -0.076359 -0.046714 0.123073 10.701047 12.117904 -0.947020 -0.942206 7.966595 -0.895024 12.018643 0.514425 162 O 7.170543 15.725998 10.842711 -0.366423 23.296621 0.34653046E+03 0.74418329E+04 6.322024 5.667866 1.019018 2.414601 0.999536 24.584841 60.484562 0.820424 0.347639 -1.151630 -0.024510 -0.026660 -0.032788 0.048852 0.019843 -0.037655 0.020348 0.012369 0.043598 -0.052305 0.006906 0.045400 6.577841 8.429234 2.026823 -0.906277 6.258196 0.623265 5.046092 0.335415 163 O 6.183930 14.297291 7.022687 -0.571711 38.748774 0.58963871E+03 0.14536949E+05 9.216897 7.610784 0.111296 2.082708 0.995647 28.199178 75.595698 0.674396 0.368387 -1.129228 0.002881 0.012326 -0.008877 0.015460 -0.006707 -0.033003 0.010921 -0.133873 0.105016 -0.093052 0.033916 0.059135 10.707108 9.264454 -0.786236 1.935695 8.560042 -5.204778 14.296829 0.006279 164 O 4.393731 12.299149 6.024881 -0.507288 30.579190 0.44919638E+03 0.10357304E+05 7.772001 6.547046 0.329115 2.176651 0.996731 26.540001 69.044300 0.742352 0.357837 -1.136254 -0.019797 0.004913 0.013176 0.024283 -0.011038 0.045991 0.018541 -0.001550 -0.158122 -0.078327 0.031187 0.047140 8.776320 7.427629 -3.698763 0.133761 12.946430 -1.174903 5.954899 0.007536 165 O 4.346079 11.983742 11.079625 -0.493113 33.295872 0.49641145E+03 0.11719045E+05 8.263688 6.936062 0.311548 2.170201 0.996835 26.718795 70.011040 0.713905 0.363426 -1.133455 0.025062 0.012189 -0.025469 0.037754 -0.024892 -0.053100 -0.032427 -0.007514 -0.087050 -0.082400 0.034569 0.047831 9.421794 7.628257 -2.614144 0.402959 15.080303 0.095651 5.556824 0.068440 166 O 5.489727 0.961564 2.168542 -0.520585 34.065188 0.48163897E+03 0.11234261E+05 8.291797 6.711093 0.515515 2.240269 0.997046 26.397604 67.754627 0.748837 0.350668 -1.148766 0.005026 -0.020868 0.011552 0.024376 0.031179 -0.013241 0.027089 0.025883 -0.110657 -0.057968 0.005554 0.052414 9.719479 10.360780 4.637322 -1.864789 11.354539 -3.852039 7.443117 0.036788 167 O 7.490028 15.367969 5.649623 -0.556059 32.002329 0.43646085E+03 0.99316530E+04 7.819840 6.306635 0.698652 2.287410 0.999138 26.412699 66.933302 0.787678 0.341729 -1.156347 -0.031155 -0.023641 0.003094 0.039232 0.010468 -0.018859 0.034861 0.040847 -0.155048 -0.072107 0.021862 0.050245 8.904737 15.176081 1.392591 1.074562 5.652595 -0.984376 5.885533 0.002424 168 O 5.663007 0.777434 14.908295 -0.547930 41.952738 0.49088557E+03 0.11513516E+05 9.541557 6.777741 0.484305 2.225999 0.997304 26.557236 68.528432 0.744145 0.350930 -1.147653 -0.051511 0.012315 -0.010100 0.053917 0.010804 0.019253 -0.054268 -0.006221 -0.056740 -0.066277 0.012747 0.053530 12.146443 16.233037 7.976292 3.220176 12.725176 3.748581 7.481116 0.009103 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.981920 The total net atomic charge of the unit cell is 0.000008 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= 192224 The rms potential error without charges in kcal/mol is= 2.90098 The rms potential error with partial charges in kcal/mol is= 0.67174 The RRMSE value at monopole order= 0.23156 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.66681 The RRMSE value at monopole order with cloud penetration is= 0.22986 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32637 The RRMSE value at dipole order= 0.11250 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31271 The RRMSE value at dipole order with cloud penetration= 0.10780 ****************************************************** 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.