114 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.277600 0.000000 0.000000 }, { 0.000000 12.987900 0.000000 }, { 0.000000 -5.118832 17.408003 }] Zn 2.410975 5.901801 13.056002 0.747033 Zn 3.866625 1.967267 4.352001 0.747027 H 0.260520 8.537164 12.194306 0.129265 H 4.556282 7.557982 8.841525 0.127278 H 1.340268 -4.031749 16.577641 0.081625 H 2.959888 6.577138 10.145384 0.095978 H 2.190882 12.127329 0.179302 0.101829 H 0.917157 6.200315 17.155587 0.092120 H 0.698069 11.932144 1.991476 0.103070 H 0.910252 0.454944 1.624167 0.102428 H 0.214694 8.138981 7.638632 0.137104 H 2.180210 9.342711 6.870939 0.136621 H 4.895272 7.514301 13.393718 0.096875 H 0.260520 3.266438 13.917698 0.129265 H 4.556282 4.245620 17.270480 0.127279 H 1.340268 2.847451 9.534363 0.081625 H 2.959888 5.226464 15.966620 0.095978 H 2.190882 4.795105 8.524699 0.101830 H 0.917157 5.603287 8.956418 0.092120 H 0.698069 4.990290 6.712526 0.103070 H 0.910252 3.479590 7.079835 0.102428 H 0.214694 8.783453 1.065370 0.137104 H 2.180210 7.579723 1.833063 0.136621 H 4.895272 4.289301 12.718287 0.096875 H 6.017080 -0.668096 5.213697 0.129264 H 1.721318 0.311086 8.566478 0.127279 H 4.937332 11.900817 0.830362 0.081625 H 3.317712 1.291930 7.262619 0.095978 H 4.086718 -4.258261 17.228701 0.101829 H 5.360443 1.668753 0.252416 0.092120 H 5.579531 -4.063076 15.416527 0.103069 H 5.367348 7.414124 15.783836 0.102428 H 6.062906 -0.269913 9.769371 0.137104 H 4.097390 -1.473643 10.537064 0.136621 H 1.382328 0.354767 4.014285 0.096875 H 6.017080 4.602630 3.490305 0.129265 H 1.721318 3.623448 0.137523 0.127278 H 4.937332 5.021617 7.873640 0.081626 H 3.317712 2.642604 1.441383 0.095978 H 4.086718 3.073963 8.883304 0.101830 H 5.360443 2.265781 8.451585 0.092120 H 5.579531 2.878778 10.695477 0.103070 H 5.367348 4.389478 10.328168 0.102428 H 6.062906 -0.914385 16.342633 0.137104 H 4.097390 0.289345 15.574940 0.136621 H 1.382328 3.579767 4.689716 0.096875 C 5.821846 8.142156 11.751447 -0.185492 C 4.648563 7.564506 9.766760 -0.186525 C 2.539917 10.021013 8.742125 0.000234 C 0.532340 8.777647 9.539934 -0.016117 C 0.973028 8.089424 16.300854 -0.118505 C 3.689973 6.977030 10.558824 0.079861 C 1.236059 12.193234 0.020541 -0.191052 C 0.536735 -0.382693 1.311171 -0.197372 C 0.757706 8.642835 8.201607 -0.144421 C 5.760326 8.168836 10.353758 0.126527 C 1.683652 7.656078 15.029025 0.603344 C 1.896463 9.343967 7.755788 -0.163992 C 4.824963 7.530289 12.466567 0.118156 C 5.821846 3.661446 14.360558 -0.185493 C 4.648563 4.239096 16.345244 -0.186525 C 2.539917 1.782589 17.369879 0.000234 C 0.532340 3.025955 16.572071 -0.016117 C 0.973028 3.714178 9.811150 -0.118505 C 3.689973 4.826572 15.553180 0.079861 C 1.236059 4.729200 8.683460 -0.191052 C 0.536735 4.317227 7.392831 -0.197372 C 0.757706 8.279599 0.502395 -0.144420 C 5.760326 3.634766 15.758247 0.126527 C 1.683652 4.147524 11.082979 0.603344 C 1.896463 7.578467 0.948214 -0.163992 C 4.824963 4.273313 13.645437 0.118156 C 0.455754 -0.273088 5.656556 -0.185492 C 1.629037 0.304562 7.641243 -0.186525 C 3.737683 -2.151945 8.665878 0.000234 C 5.745260 -0.908579 7.868069 -0.016117 C 5.304572 -0.220356 1.107149 -0.118505 C 2.587627 0.892038 6.849179 0.079860 C 5.041541 0.794666 -0.020541 -0.191052 C 5.740865 -4.736139 16.096832 -0.197372 C 5.519894 -0.773767 9.206396 -0.144421 C 0.517274 -0.299768 7.054245 0.126527 C 4.593948 0.212990 2.378978 0.603344 C 4.381137 -1.474899 9.652215 -0.163992 C 1.452637 0.338779 4.941436 0.118155 C 0.455754 4.207622 3.047445 -0.185492 C 1.629037 3.629972 1.062759 -0.186525 C 3.737683 6.086479 0.038124 0.000235 C 5.745260 4.843113 0.835932 -0.016117 C 5.304572 4.154890 7.596853 -0.118505 C 2.587627 3.042496 1.854823 0.079860 C 5.041541 3.139868 8.724543 -0.191052 C 5.740865 3.551841 10.015172 -0.197372 C 5.519894 -0.410531 16.905608 -0.144421 C 0.517274 4.234302 1.649756 0.126527 C 4.593948 3.721544 6.325024 0.603344 C 4.381137 0.290601 16.459789 -0.163992 C 1.452637 3.595755 3.762566 0.118156 S 1.735505 9.805450 10.260973 0.099715 S 1.735505 1.998152 15.851031 0.099715 S 4.542095 -1.936382 7.147030 0.099716 S 4.542095 5.870916 1.556972 0.099715 N 3.754005 6.954058 11.901503 -0.230113 N 3.754005 4.849544 14.210501 -0.230113 N 2.523595 0.915010 5.506500 -0.230111 N 2.523595 3.019524 3.197502 -0.230111 O 2.707529 8.227201 14.671987 -0.600498 O 1.234804 6.617402 14.440809 -0.571460 O 2.707529 3.576401 11.440017 -0.600498 O 1.234804 5.186200 11.671196 -0.571460 O 3.570071 -0.358133 2.736016 -0.600498 O 5.042796 1.251666 2.967194 -0.571459 O 3.570071 4.292667 5.967986 -0.600498 O 5.042796 2.682868 5.736807 -0.571459 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 2.410975 5.901801 13.056002 0.747033 98.026178 0.21798000E+04 0.72124496E+05 17.403795 15.283254 0.263316 1.923257 0.997264 49.377774 137.837382 0.460674 0.401834 -1.141628 -0.097692 0.000000 -0.000000 0.097692 -0.000000 0.000000 0.038498 0.001897 -0.011353 -0.039991 0.002840 0.037151 19.738978 19.586783 0.000003 0.000005 14.638456 1.602196 24.991694 0.000004 2 Zn 3.866625 1.967267 4.352001 0.747027 98.026234 0.21798025E+04 0.72124621E+05 17.403829 15.283286 0.263303 1.923253 0.997264 49.377768 137.837540 0.460672 0.401835 -1.141627 0.097692 -0.000000 0.000000 0.097692 -0.000000 0.000000 0.038498 0.001896 -0.011354 -0.039991 0.002840 0.037150 19.739014 19.586817 0.000002 0.000004 14.638484 1.602197 24.991741 0.000004 3 H 0.260520 8.537164 12.194306 0.129265 1.107611 0.84217720E+01 0.84504643E+02 1.831418 1.749325 -1.124019 2.359166 0.995584 3.627635 10.573636 0.447982 1.362601 -0.691640 0.026076 0.012341 0.020730 0.035524 0.007551 0.003853 0.005310 0.006008 0.029841 -0.013338 -0.000394 0.013731 1.844728 2.076415 0.301736 0.278214 1.608365 0.085077 1.849405 -0.000003 4 H 4.556282 7.557982 8.841525 0.127278 1.009802 0.77026722E+01 0.75378317E+02 1.706889 1.661095 -0.998981 2.418777 0.997265 3.485882 9.945300 0.465932 1.343318 -0.695999 -0.003129 -0.001478 -0.036638 0.036801 0.010257 0.001828 0.000743 0.015133 0.037848 -0.019055 0.005866 0.013190 1.707235 1.547248 0.038519 0.019612 1.531189 -0.038328 2.043266 -0.000003 5 H 1.340268 -4.031749 16.577641 0.081625 1.121557 0.91226990E+01 0.92805451E+02 1.794492 1.770601 -1.059801 2.352822 0.994587 3.864824 11.114116 0.467204 1.288692 -0.705735 0.008664 0.026323 0.012538 0.030417 0.001343 0.003735 -0.001015 -0.006499 -0.011310 -0.006710 0.001299 0.005411 1.804273 1.689849 0.179908 0.041614 2.080917 0.312208 1.642051 -0.000000 6 H 2.959888 6.577138 10.145384 0.095978 0.974084 0.68257123E+01 0.65400549E+02 1.712227 1.591847 -1.185955 2.313888 0.994952 3.763346 10.944649 0.459184 1.392149 -0.683566 -0.032268 -0.020689 -0.023205 0.044808 0.008038 0.004008 0.000204 0.008880 0.027158 -0.013865 0.002723 0.011142 1.789946 2.161247 0.466409 0.341974 1.655737 0.188776 1.552854 -0.000001 7 H 2.190882 12.127329 0.179302 0.101829 1.005049 0.75009089E+01 0.72871987E+02 1.691212 1.623247 -0.869384 2.451758 0.996941 3.654893 10.368068 0.478600 1.317306 -0.699856 0.028502 0.005251 0.008232 0.030128 -0.000648 -0.001893 -0.001430 0.015295 -0.014676 -0.006671 -0.003672 0.010343 1.733350 2.396393 -0.073631 0.077145 1.379248 0.075951 1.424409 -0.000002 8 H 0.917157 6.200315 17.155587 0.092120 0.974606 0.75469398E+01 0.73801558E+02 1.681793 1.647288 -1.111894 2.335014 0.993705 3.850485 11.140263 0.464528 1.348339 -0.692304 -0.014988 -0.018920 -0.006690 0.025047 0.003489 -0.000065 -0.000068 -0.006629 -0.003448 -0.004238 -0.001150 0.005389 1.702177 1.518151 0.143430 0.019385 2.094249 0.292421 1.494131 0.000000 9 H 0.698069 11.932144 1.991476 0.103070 1.076190 0.84333315E+01 0.83179612E+02 1.687198 1.660131 -0.612185 2.571740 0.999637 3.419523 9.332206 0.506724 1.225510 -0.722772 0.005225 -0.020219 0.016488 0.026607 -0.002328 -0.001668 -0.007009 -0.004756 0.009744 -0.007471 -0.001653 0.009124 1.682513 1.462537 -0.116223 0.091266 1.703201 -0.264320 1.881799 -0.000002 10 H 0.910252 0.454944 1.624167 0.102428 0.928770 0.71509047E+01 0.69281600E+02 1.655728 1.626006 -1.130136 2.330013 0.993305 3.839888 11.210050 0.455968 1.386483 -0.684625 0.010281 0.024232 0.003986 0.026623 0.004204 0.001957 0.004142 -0.000651 -0.001865 -0.004797 -0.002270 0.007067 1.672619 1.547728 0.192268 0.101469 1.854416 0.298192 1.615714 -0.000001 11 H 0.214694 8.138981 7.638632 0.137104 1.013548 0.73726021E+01 0.70548964E+02 1.647685 1.577807 -0.749593 2.542441 0.999789 3.185535 8.656711 0.505496 1.266247 -0.714503 -0.019921 -0.024355 -0.026848 0.041362 0.015117 -0.002044 0.009288 0.005324 0.031498 -0.022773 0.006939 0.015834 1.666074 1.683007 0.319630 0.196744 1.741002 0.211907 1.574214 -0.000003 12 H 2.180210 9.342711 6.870939 0.136621 1.022941 0.75124497E+01 0.72059547E+02 1.644046 1.583373 -0.770238 2.531207 0.999754 3.160835 8.535435 0.510246 1.251458 -0.718257 0.006895 -0.003424 -0.039339 0.040086 0.010340 -0.000304 0.007298 0.003192 0.041142 -0.018376 0.002073 0.016302 1.643474 1.476671 0.056828 -0.229627 1.440908 -0.068559 2.012843 -0.000004 13 H 4.895272 7.514301 13.393718 0.096875 1.031950 0.71488544E+01 0.69422880E+02 1.789043 1.635925 -1.311764 2.254511 0.993914 3.864159 11.382745 0.449282 1.403852 -0.680865 0.006765 0.002481 0.045692 0.046256 0.008346 0.002998 0.001029 0.001008 0.032892 -0.013913 0.001963 0.011950 1.885224 1.510180 0.035030 0.029667 1.373387 -0.033183 2.772105 -0.000001 14 H 0.260520 3.266438 13.917698 0.129265 1.107611 0.84217767E+01 0.84504702E+02 1.831419 1.749325 -1.124021 2.359165 0.995584 3.627636 10.573639 0.447982 1.362601 -0.691640 0.026076 -0.012341 -0.020730 0.035524 -0.007551 -0.003854 0.005310 0.006008 0.029841 -0.013338 -0.000394 0.013731 1.844728 2.076415 -0.301735 -0.278214 1.608365 0.085077 1.849405 -0.000003 15 H 4.556282 4.245620 17.270480 0.127279 1.009802 0.77026706E+01 0.75378300E+02 1.706889 1.661095 -0.998981 2.418777 0.997265 3.485880 9.945295 0.465932 1.343318 -0.695999 -0.003129 0.001478 0.036638 0.036801 -0.010257 -0.001828 0.000743 0.015133 0.037848 -0.019055 0.005866 0.013190 1.707234 1.547248 -0.038519 -0.019612 1.531189 -0.038328 2.043266 -0.000002 16 H 1.340268 2.847451 9.534363 0.081625 1.121558 0.91227094E+01 0.92805582E+02 1.794493 1.770602 -1.059801 2.352822 0.994587 3.864826 11.114123 0.467204 1.288692 -0.705735 0.008664 -0.026323 -0.012538 0.030417 -0.001343 -0.003735 -0.001015 -0.006499 -0.011310 -0.006710 0.001299 0.005411 1.804274 1.689850 -0.179908 -0.041614 2.080918 0.312208 1.642052 -0.000000 17 H 2.959888 5.226464 15.966620 0.095978 0.974085 0.68257164E+01 0.65400596E+02 1.712227 1.591847 -1.185955 2.313888 0.994952 3.763347 10.944651 0.459184 1.392149 -0.683566 -0.032268 0.020689 0.023205 0.044808 -0.008038 -0.004008 0.000204 0.008880 0.027158 -0.013865 0.002723 0.011142 1.789946 2.161248 -0.466409 -0.341974 1.655737 0.188776 1.552854 -0.000001 18 H 2.190882 4.795105 8.524699 0.101830 1.005047 0.75008879E+01 0.72871740E+02 1.691210 1.623245 -0.869383 2.451759 0.996941 3.654888 10.368054 0.478600 1.317307 -0.699855 0.028502 -0.005251 -0.008233 0.030129 0.000648 0.001893 -0.001430 0.015295 -0.014676 -0.006671 -0.003672 0.010343 1.733348 2.396391 0.073631 -0.077145 1.379247 0.075951 1.424408 -0.000002 19 H 0.917157 5.603287 8.956418 0.092120 0.974606 0.75469399E+01 0.73801555E+02 1.681793 1.647287 -1.111893 2.335015 0.993705 3.850484 11.140258 0.464529 1.348339 -0.692304 -0.014987 0.018920 0.006690 0.025047 -0.003489 0.000065 -0.000068 -0.006629 -0.003448 -0.004238 -0.001150 0.005389 1.702177 1.518151 -0.143430 -0.019385 2.094249 0.292422 1.494131 0.000000 20 H 0.698069 4.990290 6.712526 0.103070 1.076188 0.84333089E+01 0.83179335E+02 1.687197 1.660129 -0.612184 2.571741 0.999637 3.419518 9.332190 0.506724 1.225510 -0.722772 0.005225 0.020219 -0.016488 0.026608 0.002328 0.001668 -0.007009 -0.004757 0.009744 -0.007471 -0.001653 0.009124 1.682511 1.462536 0.116222 -0.091266 1.703199 -0.264319 1.881797 -0.000002 21 H 0.910252 3.479590 7.079835 0.102428 0.928770 0.71508997E+01 0.69281538E+02 1.655728 1.626006 -1.130136 2.330013 0.993305 3.839886 11.210042 0.455968 1.386483 -0.684625 0.010281 -0.024232 -0.003986 0.026623 -0.004204 -0.001957 0.004142 -0.000651 -0.001865 -0.004797 -0.002270 0.007067 1.672619 1.547727 -0.192268 -0.101469 1.854416 0.298192 1.615713 -0.000000 22 H 0.214694 8.783453 1.065370 0.137104 1.013549 0.73726162E+01 0.70549139E+02 1.647687 1.577809 -0.749593 2.542441 0.999789 3.185538 8.656724 0.505496 1.266247 -0.714503 -0.019921 0.024355 0.026848 0.041362 -0.015117 0.002044 0.009288 0.005324 0.031498 -0.022773 0.006939 0.015834 1.666076 1.683009 -0.319631 -0.196744 1.741004 0.211907 1.574216 -0.000003 23 H 2.180210 7.579723 1.833063 0.136621 1.022940 0.75124443E+01 0.72059481E+02 1.644045 1.583372 -0.770237 2.531208 0.999754 3.160834 8.535431 0.510247 1.251458 -0.718257 0.006895 0.003424 0.039340 0.040086 -0.010340 0.000304 0.007298 0.003192 0.041142 -0.018376 0.002073 0.016302 1.643473 1.476671 -0.056828 0.229627 1.440907 -0.068559 2.012842 -0.000003 24 H 4.895272 4.289301 12.718287 0.096875 1.031951 0.71488565E+01 0.69422911E+02 1.789043 1.635925 -1.311766 2.254510 0.993914 3.864162 11.382757 0.449281 1.403852 -0.680865 0.006765 -0.002481 -0.045692 0.046256 -0.008346 -0.002998 0.001029 0.001008 0.032892 -0.013913 0.001963 0.011950 1.885225 1.510180 -0.035030 -0.029667 1.373388 -0.033183 2.772106 -0.000001 25 H 6.017080 -0.668096 5.213697 0.129264 1.107611 0.84217713E+01 0.84504628E+02 1.831418 1.749325 -1.124018 2.359166 0.995584 3.627635 10.573633 0.447982 1.362601 -0.691640 -0.026076 -0.012341 -0.020730 0.035524 0.007551 0.003853 0.005310 0.006008 0.029841 -0.013338 -0.000394 0.013731 1.844728 2.076415 0.301736 0.278214 1.608364 0.085077 1.849404 -0.000003 26 H 1.721318 0.311086 8.566478 0.127279 1.009802 0.77026710E+01 0.75378305E+02 1.706889 1.661095 -0.998981 2.418777 0.997265 3.485882 9.945301 0.465932 1.343318 -0.695999 0.003129 0.001478 0.036638 0.036801 0.010257 0.001828 0.000743 0.015133 0.037848 -0.019055 0.005866 0.013190 1.707234 1.547248 0.038519 0.019612 1.531189 -0.038328 2.043266 -0.000002 27 H 4.937332 11.900817 0.830362 0.081625 1.121556 0.91226908E+01 0.92805348E+02 1.794492 1.770600 -1.059800 2.352822 0.994587 3.864822 11.114110 0.467204 1.288693 -0.705735 -0.008664 -0.026323 -0.012538 0.030417 0.001343 0.003735 -0.001015 -0.006499 -0.011310 -0.006710 0.001299 0.005411 1.804272 1.689849 0.179908 0.041614 2.080916 0.312208 1.642051 -0.000000 28 H 3.317712 1.291930 7.262619 0.095978 0.974084 0.68257129E+01 0.65400552E+02 1.712226 1.591847 -1.185955 2.313888 0.994952 3.763346 10.944647 0.459184 1.392149 -0.683566 0.032268 0.020689 0.023206 0.044808 0.008038 0.004008 0.000204 0.008880 0.027158 -0.013865 0.002723 0.011142 1.789946 2.161247 0.466409 0.341974 1.655737 0.188776 1.552853 -0.000001 29 H 4.086718 -4.258261 17.228701 0.101829 1.005049 0.75009036E+01 0.72871927E+02 1.691212 1.623247 -0.869384 2.451758 0.996941 3.654892 10.368066 0.478600 1.317306 -0.699855 -0.028502 -0.005251 -0.008232 0.030128 -0.000648 -0.001893 -0.001430 0.015295 -0.014676 -0.006671 -0.003672 0.010343 1.733350 2.396393 -0.073631 0.077145 1.379248 0.075951 1.424409 -0.000002 30 H 5.360443 1.668753 0.252416 0.092120 0.974606 0.75469326E+01 0.73801469E+02 1.681793 1.647287 -1.111894 2.335015 0.993705 3.850483 11.140256 0.464528 1.348340 -0.692304 0.014988 0.018920 0.006690 0.025047 0.003489 -0.000065 -0.000068 -0.006629 -0.003448 -0.004239 -0.001150 0.005389 1.702176 1.518151 0.143430 0.019385 2.094248 0.292421 1.494130 0.000000 31 H 5.579531 -4.063076 15.416527 0.103069 1.076190 0.84333282E+01 0.83179573E+02 1.687199 1.660131 -0.612185 2.571740 0.999637 3.419522 9.332204 0.506724 1.225510 -0.722772 -0.005225 0.020219 -0.016488 0.026607 -0.002328 -0.001668 -0.007009 -0.004756 0.009744 -0.007471 -0.001652 0.009124 1.682513 1.462537 -0.116223 0.091266 1.703201 -0.264320 1.881799 -0.000002 32 H 5.367348 7.414124 15.783836 0.102428 0.928769 0.71508914E+01 0.69281438E+02 1.655727 1.626005 -1.130134 2.330014 0.993305 3.839884 11.210035 0.455968 1.386484 -0.684625 -0.010281 -0.024232 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0.993914 3.864160 11.382751 0.449281 1.403853 -0.680865 -0.006765 -0.002481 -0.045692 0.046256 0.008346 0.002998 0.001029 0.001008 0.032892 -0.013913 0.001963 0.011950 1.885225 1.510180 0.035030 0.029667 1.373388 -0.033183 2.772106 -0.000001 36 H 6.017080 4.602630 3.490305 0.129265 1.107610 0.84217700E+01 0.84504617E+02 1.831418 1.749325 -1.124019 2.359166 0.995584 3.627634 10.573632 0.447982 1.362601 -0.691640 -0.026076 0.012341 0.020730 0.035524 -0.007551 -0.003854 0.005310 0.006008 0.029841 -0.013338 -0.000394 0.013731 1.844728 2.076414 -0.301735 -0.278214 1.608364 0.085077 1.849405 -0.000003 37 H 1.721318 3.623448 0.137523 0.127278 1.009802 0.77026783E+01 0.75378392E+02 1.706890 1.661096 -0.998981 2.418777 0.997265 3.485882 9.945301 0.465932 1.343318 -0.695999 0.003129 -0.001478 -0.036638 0.036801 -0.010258 -0.001828 0.000743 0.015133 0.037848 -0.019055 0.005866 0.013190 1.707235 1.547249 -0.038519 -0.019612 1.531190 -0.038328 2.043267 -0.000002 38 H 4.937332 5.021617 7.873640 0.081626 1.121557 0.91226923E+01 0.92805360E+02 1.794491 1.770599 -1.059800 2.352822 0.994587 3.864822 11.114107 0.467205 1.288691 -0.705735 -0.008664 0.026323 0.012538 0.030417 -0.001343 -0.003735 -0.001015 -0.006499 -0.011310 -0.006710 0.001299 0.005411 1.804271 1.689848 -0.179907 -0.041614 2.080916 0.312207 1.642050 -0.000000 39 H 3.317712 2.642604 1.441383 0.095978 0.974085 0.68257164E+01 0.65400595E+02 1.712227 1.591847 -1.185955 2.313888 0.994952 3.763347 10.944651 0.459184 1.392149 -0.683566 0.032268 -0.020689 -0.023206 0.044808 -0.008038 -0.004008 0.000204 0.008880 0.027158 -0.013865 0.002723 0.011142 1.789946 2.161248 -0.466409 -0.341974 1.655737 0.188776 1.552854 -0.000001 40 H 4.086718 3.073963 8.883304 0.101830 1.005048 0.75008932E+01 0.72871801E+02 1.691210 1.623246 -0.869382 2.451759 0.996941 3.654889 10.368056 0.478600 1.317306 -0.699855 -0.028502 0.005251 0.008233 0.030128 0.000648 0.001893 -0.001430 0.015295 -0.014676 -0.006671 -0.003672 0.010343 1.733349 2.396391 0.073631 -0.077145 1.379247 0.075951 1.424408 -0.000002 41 H 5.360443 2.265781 8.451585 0.092120 0.974607 0.75469481E+01 0.73801653E+02 1.681794 1.647288 -1.111893 2.335015 0.993705 3.850486 11.140264 0.464529 1.348339 -0.692304 0.014987 -0.018920 -0.006689 0.025046 -0.003489 0.000065 -0.000068 -0.006629 -0.003448 -0.004238 -0.001150 0.005388 1.702178 1.518151 -0.143430 -0.019385 2.094250 0.292422 1.494132 0.000000 42 H 5.579531 2.878778 10.695477 0.103070 1.076189 0.84333218E+01 0.83179492E+02 1.687198 1.660130 -0.612185 2.571740 0.999637 3.419521 9.332199 0.506724 1.225510 -0.722772 -0.005225 -0.020219 0.016488 0.026608 0.002328 0.001668 -0.007009 -0.004756 0.009743 -0.007471 -0.001652 0.009124 1.682512 1.462536 0.116222 -0.091266 1.703200 -0.264319 1.881798 -0.000002 43 H 5.367348 4.389478 10.328168 0.102428 0.928770 0.71508996E+01 0.69281535E+02 1.655727 1.626005 -1.130135 2.330014 0.993305 3.839886 11.210041 0.455968 1.386483 -0.684625 -0.010281 0.024232 0.003986 0.026623 -0.004204 -0.001957 0.004142 -0.000651 -0.001865 -0.004797 -0.002270 0.007067 1.672619 1.547727 -0.192268 -0.101469 1.854415 0.298192 1.615713 -0.000001 44 H 6.062906 -0.914385 16.342633 0.137104 1.013547 0.73725969E+01 0.70548905E+02 1.647685 1.577807 -0.749593 2.542441 0.999789 3.185534 8.656709 0.505496 1.266247 -0.714503 0.019921 -0.024355 -0.026848 0.041362 -0.015117 0.002044 0.009288 0.005324 0.031498 -0.022773 0.006939 0.015834 1.666074 1.683006 -0.319630 -0.196743 1.741002 0.211906 1.574214 -0.000003 45 H 4.097390 0.289345 15.574940 0.136621 1.022942 0.75124583E+01 0.72059647E+02 1.644047 1.583374 -0.770238 2.531207 0.999754 3.160837 8.535440 0.510247 1.251457 -0.718257 -0.006895 -0.003424 -0.039339 0.040085 -0.010340 0.000303 0.007298 0.003192 0.041142 -0.018376 0.002073 0.016302 1.643474 1.476672 -0.056828 0.229628 1.440908 -0.068559 2.012843 -0.000003 46 H 1.382328 3.579767 4.689716 0.096875 1.031950 0.71488541E+01 0.69422880E+02 1.789043 1.635925 -1.311765 2.254510 0.993914 3.864161 11.382753 0.449281 1.403852 -0.680865 -0.006765 0.002481 0.045692 0.046256 -0.008346 -0.002998 0.001029 0.001008 0.032892 -0.013913 0.001963 0.011950 1.885224 1.510180 -0.035030 -0.029667 1.373388 -0.033183 2.772105 -0.000001 47 C 5.821846 8.142156 11.751447 -0.185492 33.430076 0.45630346E+03 0.10926289E+05 9.179916 7.231430 -0.057600 1.960361 0.998254 30.268016 89.628375 0.595198 0.429760 -1.049268 0.005390 -0.023051 0.002475 0.023802 -0.007880 0.016236 0.016762 -0.011579 -0.027510 -0.030049 0.009924 0.020126 10.396991 10.692383 3.238937 -2.423422 7.033966 -2.532162 13.464623 0.000098 48 C 4.648563 7.564506 9.766760 -0.186525 32.353955 0.46943570E+03 0.11313579E+05 8.996715 7.350017 -0.086527 1.950244 0.997818 30.373999 90.046257 0.588912 0.431551 -1.048843 0.007430 -0.007454 0.003515 0.011096 -0.008698 0.004408 0.001313 -0.007023 0.063785 -0.020474 -0.001330 0.021804 10.159152 12.833497 4.357945 -1.638646 8.234646 -1.587408 9.409313 0.000093 49 C 2.539917 10.021013 8.742125 0.000234 44.414242 0.52543261E+03 0.12961563E+05 11.169051 7.782333 -0.285611 1.888785 0.998949 29.570821 87.289991 0.574423 0.432249 -1.053547 0.006016 0.005990 0.003907 0.009346 0.029318 -0.012224 0.008680 0.017740 0.074230 -0.045893 0.016423 0.029470 14.796747 21.321730 10.940310 -1.201768 14.971144 -1.254924 8.097366 0.000027 50 C 0.532340 8.777647 9.539934 -0.016117 42.649379 0.52911545E+03 0.13045548E+05 10.856321 7.796860 -0.236695 1.911242 0.998479 29.211413 85.568896 0.576599 0.430844 -1.056803 0.004562 -0.000528 0.003438 0.005737 0.037702 0.009301 0.006005 0.028204 0.028567 -0.045016 0.005449 0.039567 14.035452 17.212193 7.111484 -7.456248 11.221716 -4.886283 13.672448 0.000040 51 C 0.973028 8.089424 16.300854 -0.118505 28.940159 0.46084022E+03 0.11007457E+05 8.321481 7.189448 -0.324012 1.905755 0.997825 28.600242 83.223536 0.609674 0.420603 -1.060184 -0.066928 -0.034390 0.065713 0.099901 -0.000108 0.008736 -0.014180 0.015453 -0.024163 -0.021560 0.004684 0.016875 9.402328 10.424544 -1.644431 -2.759329 6.948217 1.407879 10.834222 0.000003 52 C 3.689973 6.977030 10.558824 0.079861 27.571054 0.36809421E+03 0.83827068E+04 8.235511 6.618830 -0.048898 1.994696 0.998988 27.254221 79.615279 0.602624 0.446308 -1.035748 0.027740 -0.001569 0.044406 0.052382 -0.011311 0.024415 0.013629 -0.018442 -0.021710 -0.037098 0.017173 0.019925 9.266116 10.467150 3.387583 -0.787478 6.866053 -1.174059 10.465144 -0.000098 53 C 1.236059 12.193234 0.020541 -0.191052 25.937369 0.43831107E+03 0.10392682E+05 7.761142 7.028983 -0.133257 1.947682 0.998103 29.782959 87.821306 0.611121 0.422702 -1.053393 -0.064414 0.078131 0.019127 0.103051 -0.010033 -0.000279 -0.016274 0.015026 0.035186 -0.024599 0.003852 0.020747 8.403711 8.536372 -1.414248 -1.738239 7.043331 1.141257 9.631431 -0.000009 54 C 0.536735 -0.382693 1.311171 -0.197372 26.865884 0.44081187E+03 0.10478459E+05 7.989546 7.082886 -0.208004 1.921868 0.998241 30.031857 88.988872 0.603759 0.426775 -1.049706 -0.028862 -0.007755 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5.657836 -0.083642 2.032784 0.999563 22.368343 63.153054 0.614634 0.480210 -1.013112 0.008925 -0.032931 -0.044032 0.055704 -0.054461 0.063450 -0.052799 0.006467 -0.012423 -0.063203 -0.050902 0.114106 8.143056 8.284472 0.279510 -3.146418 6.528273 2.546152 9.616423 -0.000026 58 C 1.896463 9.343967 7.755788 -0.163992 32.852854 0.45488344E+03 0.10889334E+05 9.094068 7.227514 -0.026141 1.957406 0.998909 30.677976 90.980904 0.594150 0.430635 -1.048202 -0.030803 -0.026426 -0.009465 0.041675 0.009369 -0.000834 0.007668 -0.017670 0.034404 -0.019113 0.002486 0.016627 10.422411 12.565407 5.299443 -1.601482 9.607824 -0.867889 9.094003 0.000025 59 C 4.824963 7.530289 12.466567 0.118156 27.342317 0.34794924E+03 0.78279199E+04 8.261120 6.483413 -0.242948 1.946966 0.997760 26.631781 77.800211 0.600970 0.453026 -1.029950 -0.021715 -0.019670 -0.039869 0.049477 -0.036724 0.014752 0.021772 -0.044927 -0.031152 -0.051704 0.000936 0.050768 9.345217 10.141444 3.038988 -1.180758 6.160817 -1.296487 11.733390 -0.000099 60 C 5.821846 3.661446 14.360558 -0.185493 33.430109 0.45630408E+03 0.10926308E+05 9.179923 7.231436 -0.057602 1.960360 0.998254 30.268025 89.628418 0.595197 0.429760 -1.049268 0.005390 0.023050 -0.002475 0.023801 0.007880 -0.016236 0.016762 -0.011579 -0.027511 -0.030049 0.009923 0.020126 10.396999 10.692386 -3.238937 2.423424 7.033970 -2.532165 13.464642 0.000094 61 C 4.648563 4.239096 16.345244 -0.186525 32.353977 0.46943592E+03 0.11313585E+05 8.996719 7.350018 -0.086527 1.950245 0.997818 30.373995 90.046240 0.588912 0.431551 -1.048843 0.007430 0.007454 -0.003515 0.011096 0.008699 -0.004408 0.001313 -0.007023 0.063784 -0.020474 -0.001330 0.021804 10.159157 12.833506 -4.357950 1.638649 8.234649 -1.587410 9.409316 0.000090 62 C 2.539917 1.782589 17.369879 0.000234 44.414227 0.52543274E+03 0.12961567E+05 11.169050 7.782334 -0.285611 1.888785 0.998949 29.570816 87.289975 0.574423 0.432249 -1.053547 0.006016 -0.005990 -0.003907 0.009346 -0.029318 0.012224 0.008680 0.017740 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0.78279156E+04 8.261116 6.483411 -0.242948 1.946966 0.997760 26.631781 77.800203 0.600970 0.453025 -1.029950 0.021714 -0.019670 -0.039869 0.049477 0.036724 -0.014752 0.021772 -0.044927 -0.031152 -0.051703 0.000936 0.050767 9.345212 10.141433 -3.038983 1.180756 6.160813 -1.296486 11.733388 -0.000093 99 S 1.735505 9.805450 10.260973 0.099715 102.296624 0.26646278E+04 0.93492369E+05 15.309826 14.235520 1.270281 2.084185 0.999945 65.170810 192.578751 0.612104 0.285195 -1.233339 0.001150 -0.045439 -0.067236 0.081159 0.295795 -0.116799 -0.043906 0.270130 0.039192 -0.333825 -0.027653 0.361478 16.864134 20.713742 6.527488 -3.583343 15.709099 -3.684418 14.169560 -0.000097 100 S 1.735505 1.998152 15.851031 0.099715 102.296646 0.26646288E+04 0.93492414E+05 15.309829 14.235523 1.270281 2.084185 0.999945 65.170813 192.578769 0.612104 0.285195 -1.233339 0.001150 0.045439 0.067236 0.081159 -0.295795 0.116799 -0.043906 0.270131 0.039193 -0.333825 -0.027652 0.361478 16.864135 20.713741 -6.527485 3.583341 15.709099 -3.684418 14.169564 -0.000097 101 S 4.542095 -1.936382 7.147030 0.099716 102.296603 0.26646271E+04 0.93492337E+05 15.309824 14.235518 1.270281 2.084185 0.999945 65.170804 192.578725 0.612104 0.285195 -1.233339 -0.001150 0.045439 0.067236 0.081159 0.295795 -0.116799 -0.043906 0.270131 0.039193 -0.333825 -0.027653 0.361478 16.864131 20.713738 6.527487 -3.583341 15.709095 -3.684417 14.169559 -0.000098 102 S 4.542095 5.870916 1.556972 0.099715 102.296664 0.26646294E+04 0.93492440E+05 15.309830 14.235525 1.270280 2.084185 0.999945 65.170820 192.578797 0.612104 0.285195 -1.233339 -0.001150 -0.045439 -0.067236 0.081159 -0.295795 0.116798 -0.043906 0.270131 0.039192 -0.333825 -0.027652 0.361478 16.864136 20.713742 -6.527485 3.583341 15.709100 -3.684418 14.169567 -0.000098 103 N 3.754005 6.954058 11.901503 -0.230113 35.631281 0.53704852E+03 0.13130381E+05 9.136383 7.577754 -0.215976 1.957904 0.997435 28.297600 79.340480 0.624804 0.400958 -1.089088 0.104475 0.053947 -0.080591 0.142549 -0.003114 0.052760 0.029777 -0.006714 0.062482 -0.060162 -0.006002 0.066164 10.102073 10.541724 2.994046 -0.037524 6.858367 -1.047486 12.906128 0.000090 104 N 3.754005 4.849544 14.210501 -0.230113 35.631279 0.53704853E+03 0.13130382E+05 9.136384 7.577755 -0.215977 1.957903 0.997435 28.297600 79.340487 0.624804 0.400958 -1.089088 0.104475 -0.053947 0.080591 0.142549 0.003114 -0.052760 0.029777 -0.006714 0.062482 -0.060162 -0.006001 0.066163 10.102074 10.541724 -2.994046 0.037524 6.858366 -1.047486 12.906131 0.000089 105 N 2.523595 0.915010 5.506500 -0.230111 35.631195 0.53704692E+03 0.13130332E+05 9.136368 7.577742 -0.215976 1.957905 0.997435 28.297553 79.340302 0.624804 0.400958 -1.089089 -0.104475 -0.053947 0.080591 0.142549 -0.003114 0.052760 0.029777 -0.006713 0.062482 -0.060162 -0.006002 0.066164 10.102055 10.541703 2.994039 -0.037520 6.858354 -1.047482 12.906107 0.000089 106 N 2.523595 3.019524 3.197502 -0.230111 35.631207 0.53704718E+03 0.13130340E+05 9.136370 7.577744 -0.215977 1.957904 0.997435 28.297560 79.340332 0.624804 0.400958 -1.089089 -0.104475 0.053947 -0.080591 0.142549 0.003114 -0.052760 0.029777 -0.006714 0.062482 -0.060162 -0.006002 0.066164 10.102058 10.541705 -2.994039 0.037521 6.858356 -1.047482 12.906112 0.000084 107 O 2.707529 8.227201 14.671987 -0.600498 30.975014 0.50192361E+03 0.11863040E+05 7.703910 6.885242 0.761302 2.274517 0.997550 28.225923 73.619802 0.731671 0.354187 -1.142592 0.004444 -0.027271 0.009366 0.029175 0.001461 0.019220 -0.077780 0.123816 -0.090323 -0.117712 0.035586 0.082126 8.096685 10.793959 1.826716 -2.439997 6.142510 -0.050646 7.353585 0.000013 108 O 1.234804 6.617402 14.440809 -0.571460 36.386779 0.60476480E+03 0.14936312E+05 8.619815 7.569223 0.293386 2.153682 0.993634 27.624671 73.025285 0.698075 0.355261 -1.144725 0.028511 0.026603 -0.001391 0.039019 -0.020488 0.023459 0.050958 -0.063277 0.031720 -0.066217 -0.003811 0.070028 9.415549 7.755880 -0.167999 -0.838264 9.757437 4.306706 10.733332 0.000015 109 O 2.707529 3.576401 11.440017 -0.600498 30.975015 0.50192367E+03 0.11863042E+05 7.703910 6.885243 0.761302 2.274517 0.997550 28.225925 73.619809 0.731671 0.354187 -1.142592 0.004444 0.027271 -0.009366 0.029175 -0.001461 -0.019220 -0.077779 0.123816 -0.090323 -0.117712 0.035586 0.082126 8.096685 10.793959 -1.826716 2.439996 6.142510 -0.050646 7.353585 0.000012 110 O 1.234804 5.186200 11.671196 -0.571460 36.386804 0.60476529E+03 0.14936327E+05 8.619819 7.569226 0.293387 2.153682 0.993634 27.624679 73.025314 0.698074 0.355261 -1.144725 0.028511 -0.026603 0.001391 0.039019 0.020488 -0.023459 0.050958 -0.063277 0.031720 -0.066217 -0.003811 0.070028 9.415554 7.755884 0.168001 0.838265 9.757439 4.306710 10.733341 0.000017 111 O 3.570071 -0.358133 2.736016 -0.600498 30.974993 0.50192316E+03 0.11863027E+05 7.703906 6.885239 0.761303 2.274517 0.997550 28.225914 73.619766 0.731671 0.354187 -1.142592 -0.004444 0.027271 -0.009367 0.029175 0.001460 0.019219 -0.077779 0.123816 -0.090323 -0.117712 0.035586 0.082126 8.096681 10.793954 1.826715 -2.439996 6.142507 -0.050647 7.353582 0.000010 112 O 5.042796 1.251666 2.967194 -0.571459 36.386677 0.60476270E+03 0.14936246E+05 8.619795 7.569208 0.293390 2.153684 0.993634 27.624630 73.025119 0.698076 0.355261 -1.144725 -0.028511 -0.026603 0.001391 0.039019 -0.020488 0.023458 0.050958 -0.063277 0.031721 -0.066217 -0.003812 0.070028 9.415527 7.755861 -0.167997 -0.838259 9.757415 4.306694 10.733305 0.000018 113 O 3.570071 4.292667 5.967986 -0.600498 30.975001 0.50192338E+03 0.11863033E+05 7.703906 6.885239 0.761305 2.274518 0.997550 28.225925 73.619794 0.731671 0.354186 -1.142592 -0.004444 -0.027271 0.009366 0.029175 -0.001461 -0.019220 -0.077779 0.123816 -0.090323 -0.117712 0.035586 0.082126 8.096681 10.793953 -1.826714 2.439995 6.142507 -0.050646 7.353582 0.000014 114 O 5.042796 2.682868 5.736807 -0.571459 36.386676 0.60476264E+03 0.14936244E+05 8.619796 7.569208 0.293388 2.153684 0.993634 27.624624 73.025105 0.698076 0.355261 -1.144725 -0.028511 0.026603 -0.001391 0.039019 0.020488 -0.023459 0.050958 -0.063277 0.031720 -0.066217 -0.003811 0.070028 9.415529 7.755863 0.167998 0.838260 9.757413 4.306696 10.733310 0.000016 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000000 The total net atomic charge of the unit cell is -0.000000 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= 18624 The rms potential error without charges in kcal/mol is= 4.43833 The rms potential error with partial charges in kcal/mol is= 0.99410 The RRMSE value at monopole order= 0.22398 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.00491 The RRMSE value at monopole order with cloud penetration is= 0.22642 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.61326 The RRMSE value at dipole order= 0.13817 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61648 The RRMSE value at dipole order with cloud penetration= 0.13890 ****************************************************** 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.