208 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.009400 0.000000 0.000000 }, { 0.000000 13.803300 0.000000 }, { 0.000000 0.000000 16.828100 }] Zn 5.536931 13.497833 6.806798 0.710606 Zn 6.203272 12.523734 1.278599 0.713718 Zn 7.472469 7.207117 15.220848 0.710606 Zn 6.806128 8.181216 9.692649 0.713717 Zn 12.041631 0.305467 1.607252 0.710606 Zn 12.707972 1.279566 7.135451 0.713718 Zn 0.967769 6.596183 10.021302 0.710606 Zn 0.301428 5.622084 15.549501 0.713717 Zn 7.472469 0.305467 10.021302 0.710606 Zn 6.806128 1.279566 15.549501 0.713718 Zn 5.536931 6.596183 1.607252 0.710606 Zn 6.203272 5.622084 7.135451 0.713718 Zn 0.967769 13.497833 15.220848 0.710606 Zn 0.301428 12.523734 9.692649 0.713717 Zn 12.041631 7.207117 6.806798 0.710606 Zn 12.707972 8.181216 1.278599 0.713717 H 3.265359 11.950897 8.451072 0.099841 H 5.806095 2.694404 5.970610 0.100198 H 2.244121 2.310672 5.989121 0.362503 H 3.630924 1.827557 5.745113 0.361662 H 7.626110 3.279664 10.507466 0.361446 H 7.346408 4.573033 9.822562 0.353526 H 9.744041 8.754053 0.037022 0.099841 H 7.203305 4.207246 14.384660 0.100198 H 10.765279 4.590978 14.403171 0.362503 H 9.378476 5.074093 14.159163 0.361661 H 5.383290 3.621986 2.093416 0.361445 H 5.662992 2.328617 1.408512 0.353526 H 9.770059 1.852403 -0.037022 0.099842 H 12.310795 11.108896 2.443440 0.100198 H 8.748822 11.492628 2.424929 0.362503 H 10.135624 11.975743 2.668937 0.361661 H 1.121410 10.523636 14.734684 0.361446 H 0.841708 9.230267 15.419588 0.353526 H 3.239341 5.049247 8.377028 0.099842 H 0.698605 9.596054 10.857490 0.100198 H 4.260579 9.212322 10.838979 0.362503 H 2.873776 8.729207 11.082987 0.361662 H 11.887990 10.181314 6.320634 0.361445 H 12.167692 11.474683 7.005538 0.353526 H 9.744041 1.852403 8.377028 0.099841 H 7.203305 11.108896 10.857490 0.100198 H 10.765279 11.492628 10.838979 0.362503 H 9.378476 11.975743 11.082987 0.361662 H 5.383290 10.523636 6.320634 0.361446 H 5.662992 9.230267 7.005538 0.353526 H 3.265359 5.049247 -0.037022 0.099841 H 5.806095 9.596054 2.443440 0.100198 H 2.244121 9.212322 2.424929 0.362503 H 3.630924 8.729207 2.668937 0.361661 H 7.626110 10.181314 14.734684 0.361446 H 7.346408 11.474683 15.419588 0.353526 H 3.239341 11.950897 0.037022 0.099842 H 0.698605 2.694404 14.384660 0.100198 H 4.260579 2.310672 14.403171 0.362503 H 2.873776 1.827557 14.159163 0.361662 H 11.887990 3.279664 2.093416 0.361445 H 12.167692 4.573033 1.408512 0.353526 H 9.770059 8.754053 8.451072 0.099842 H 12.310795 4.207246 5.970610 0.100198 H 8.748822 4.590978 5.989121 0.362503 H 10.135624 5.074093 5.745113 0.361661 H 1.121410 3.621986 10.507466 0.361446 H 0.841708 2.328617 9.822562 0.353526 C 6.093603 12.565144 4.134664 0.485782 C 5.495171 0.113187 3.740718 0.478977 C 2.630501 0.654276 6.924763 0.565828 C 2.885485 12.704557 8.062174 0.155445 C 6.857255 3.040315 8.752127 0.554768 C 6.128728 2.597919 6.837425 0.151994 C 6.915797 8.139806 12.548714 0.485782 C 7.514229 6.788463 12.154768 0.478977 C 10.378899 6.247374 15.338813 0.565828 C 10.123915 8.000393 16.476224 0.155445 C 6.152145 3.861335 0.338077 0.554768 C 6.880672 4.303731 15.251475 0.151994 C 12.598303 1.238156 4.279386 0.485782 C 11.999871 13.690113 4.673332 0.478977 C 9.135201 13.149024 1.489287 0.565827 C 9.390185 1.098743 0.351876 0.155445 C 0.352555 10.762985 16.490023 0.554768 C 12.633428 11.205381 1.576625 0.151994 C 0.411097 5.663494 12.693436 0.485782 C 1.009529 7.014837 13.087382 0.478977 C 3.874199 7.555926 9.903337 0.565827 C 3.619215 5.802907 8.765926 0.155445 C 12.656845 9.941965 8.075973 0.554768 C 0.375972 9.499569 9.990675 0.151994 C 6.915797 1.238156 12.693436 0.485782 C 7.514229 13.690113 13.087382 0.478977 C 10.378899 13.149024 9.903337 0.565828 C 10.123915 1.098743 8.765926 0.155445 C 6.152145 10.762985 8.075973 0.554768 C 6.880672 11.205381 9.990675 0.151995 C 6.093603 5.663494 4.279386 0.485782 C 5.495171 7.014837 4.673332 0.478977 C 2.630501 7.555926 1.489287 0.565828 C 2.885485 5.802907 0.351876 0.155445 C 6.857255 9.941965 16.490023 0.554768 C 6.128728 9.499569 1.576625 0.151994 C 0.411097 12.565144 12.548714 0.485782 C 1.009529 0.113187 12.154768 0.478977 C 3.874199 0.654276 15.338813 0.565827 C 3.619215 12.704557 16.476224 0.155445 C 12.656845 3.040315 0.338077 0.554768 C 0.375972 2.597919 15.251475 0.151994 C 12.598303 8.139806 4.134664 0.485782 C 11.999871 6.788463 3.740718 0.478977 C 9.135201 6.247374 6.924763 0.565827 C 9.390185 8.000393 8.062174 0.155445 C 0.352555 3.861335 8.752127 0.554768 C 12.633428 4.303731 6.837425 0.151994 N 3.550135 13.516743 7.219591 -0.420036 N 1.657007 13.079317 8.279425 -0.183022 N 1.477998 0.434114 7.538652 -0.329378 N 2.863369 1.729553 6.120380 -0.758037 N 6.803916 1.711747 8.675222 -0.336873 N 6.321918 1.437752 7.405374 -0.205977 N 6.441084 3.632891 7.623466 -0.428581 N 7.334700 3.713088 9.824413 -0.750844 N 9.459265 7.188207 15.633641 -0.420036 N 11.352393 7.625633 16.693475 -0.183022 N 11.531402 6.467536 15.952702 -0.329378 N 10.146031 5.172097 14.534430 -0.758037 N 6.205484 5.189903 0.261172 -0.336873 N 6.687482 5.463898 15.819424 -0.205977 N 6.568316 3.268759 16.037516 -0.428581 N 5.674700 3.188562 1.410363 -0.750844 N 10.054835 0.286557 1.194459 -0.420036 N 8.161707 0.723983 0.134625 -0.183022 N 7.982698 13.369186 0.875398 -0.329378 N 9.368069 12.073747 2.293670 -0.758038 N 0.299216 12.091553 16.566928 -0.336873 N 12.826618 12.365548 1.008676 -0.205977 N 12.945784 10.170409 0.790584 -0.428581 N 0.830000 10.090212 15.417737 -0.750844 N 2.954565 6.615093 9.608509 -0.420036 N 4.847693 6.177667 8.548675 -0.183022 N 5.026702 7.335764 9.289448 -0.329378 N 3.641331 8.631203 10.707720 -0.758038 N 12.710184 8.613397 8.152878 -0.336873 N 0.182782 8.339402 9.422726 -0.205977 N 0.063616 10.534541 9.204634 -0.428581 N 12.179400 10.614738 7.003687 -0.750844 N 9.459265 0.286557 9.608509 -0.420036 N 11.352393 0.723983 8.548675 -0.183022 N 11.531402 13.369186 9.289448 -0.329378 N 10.146031 12.073747 10.707720 -0.758038 N 6.205484 12.091553 8.152878 -0.336873 N 6.687482 12.365548 9.422726 -0.205977 N 6.568316 10.170409 9.204634 -0.428581 N 5.674700 10.090212 7.003687 -0.750844 N 3.550135 6.615093 1.194459 -0.420036 N 1.657007 6.177667 0.134625 -0.183022 N 1.477998 7.335764 0.875398 -0.329378 N 2.863369 8.631203 2.293670 -0.758038 N 6.803916 8.613397 16.566928 -0.336872 N 6.321918 8.339402 1.008676 -0.205977 N 6.441084 10.534541 0.790584 -0.428581 N 7.334700 10.614738 15.417737 -0.750844 N 2.954565 13.516743 15.633641 -0.420036 N 4.847693 13.079317 16.693475 -0.183022 N 5.026702 0.434114 15.952702 -0.329378 N 3.641331 1.729553 14.534430 -0.758038 N 12.710184 1.711747 0.261172 -0.336873 N 0.182782 1.437752 15.819424 -0.205977 N 0.063616 3.632891 16.037516 -0.428581 N 12.179400 3.713088 1.410363 -0.750844 N 10.054835 7.188207 7.219591 -0.420036 N 8.161707 7.625633 8.279425 -0.183022 N 7.982698 6.467536 7.538652 -0.329378 N 9.368069 5.172097 6.120380 -0.758038 N 0.299216 5.189903 8.675222 -0.336872 N 12.826618 5.463898 7.405374 -0.205977 N 12.945784 3.268759 7.623466 -0.428581 N 0.830000 3.188562 9.824413 -0.750843 O 6.195076 12.300259 5.349821 -0.489993 O 5.133509 0.833581 4.683597 -0.532598 O 6.474778 11.813002 3.219889 -0.496777 O 5.440531 0.338457 2.516306 -0.524177 O 6.814324 8.404691 13.763871 -0.489993 O 7.875891 6.068069 13.097647 -0.532598 O 6.534622 8.891948 11.633939 -0.496778 O 7.568869 6.563193 10.930356 -0.524177 O 12.699776 1.503041 3.064229 -0.489993 O 11.638209 12.969719 3.730453 -0.532598 O -0.029922 1.990298 5.194161 -0.496777 O 11.945231 13.464843 5.897744 -0.524177 O 0.309624 5.398609 11.478279 -0.489993 O 1.371191 7.735231 12.144503 -0.532598 O 0.029922 4.911352 13.608211 -0.496777 O 1.064169 7.240107 14.311794 -0.524177 O 6.814324 1.503041 11.478279 -0.489993 O 7.875891 12.969719 12.144503 -0.532598 O 6.534622 1.990298 13.608211 -0.496777 O 7.568869 13.464843 14.311794 -0.524177 O 6.195076 5.398609 3.064229 -0.489993 O 5.133509 7.735231 3.730453 -0.532598 O 6.474778 4.911352 5.194161 -0.496777 O 5.440531 7.240107 5.897744 -0.524177 O 0.309624 12.300259 13.763871 -0.489993 O 1.371191 0.833581 13.097647 -0.532598 O 0.029922 11.813002 11.633939 -0.496777 O 1.064169 0.338457 10.930356 -0.524177 O 12.699776 8.404691 5.349821 -0.489993 O 11.638209 6.068069 4.683597 -0.532598 O -0.029922 8.891948 3.219889 -0.496777 O 11.945231 6.563193 2.516306 -0.524177 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 5.536931 13.497833 6.806798 0.710606 103.243467 0.21297691E+04 0.69866419E+05 17.712084 14.967035 0.571373 2.006987 0.996086 49.587905 136.582976 0.473369 0.394430 -1.150146 0.013350 -0.021831 -0.056096 0.061657 -0.022466 -0.009918 -0.001692 -0.006219 0.040973 -0.031177 0.010436 0.020741 20.053315 18.911651 -0.435583 -0.460842 20.324148 1.357372 20.924147 -0.000004 2 Zn 6.203272 12.523734 1.278599 0.713718 102.583516 0.20639676E+04 0.67160789E+05 17.616649 14.694420 0.602500 2.024961 0.995199 49.053586 134.447347 0.479800 0.392314 -1.152001 -0.019243 0.007833 0.061506 0.064920 0.016229 -0.039909 -0.046055 -0.015621 -0.049605 -0.060194 -0.008964 0.069158 20.254796 18.706646 -0.505518 2.430406 20.567111 2.255344 21.490632 -0.000001 3 Zn 7.472469 7.207117 15.220848 0.710606 103.243470 0.21297691E+04 0.69866423E+05 17.712085 14.967035 0.571373 2.006987 0.996086 49.587906 136.582979 0.473369 0.394430 -1.150146 -0.013350 0.021831 -0.056096 0.061657 -0.022466 0.009918 0.001692 -0.006219 0.040974 -0.031177 0.010436 0.020741 20.053315 18.911651 -0.435583 0.460842 20.324148 -1.357372 20.924147 -0.000004 4 Zn 6.806128 8.181216 9.692649 0.713717 102.583511 0.20639675E+04 0.67160785E+05 17.616649 14.694420 0.602500 2.024961 0.995199 49.053584 134.447343 0.479800 0.392314 -1.152001 0.019243 -0.007833 0.061506 0.064920 0.016229 0.039909 0.046055 -0.015621 -0.049605 -0.060194 -0.008964 0.069158 20.254796 18.706645 -0.505518 -2.430406 20.567110 -2.255343 21.490632 -0.000001 5 Zn 12.041631 0.305467 1.607252 0.710606 103.243471 0.21297692E+04 0.69866424E+05 17.712085 14.967035 0.571373 2.006987 0.996086 49.587906 136.582980 0.473369 0.394430 -1.150146 0.013350 0.021831 0.056096 0.061657 0.022466 0.009918 -0.001692 -0.006219 0.040973 -0.031177 0.010436 0.020741 20.053316 18.911651 0.435583 0.460842 20.324148 1.357372 20.924148 -0.000004 6 Zn 12.707972 1.279566 7.135451 0.713718 102.583510 0.20639675E+04 0.67160783E+05 17.616649 14.694419 0.602500 2.024961 0.995199 49.053584 134.447341 0.479800 0.392314 -1.152001 -0.019243 -0.007833 -0.061506 0.064920 -0.016230 0.039909 -0.046055 -0.015621 -0.049605 -0.060194 -0.008964 0.069158 20.254796 18.706645 0.505518 -2.430406 20.567110 2.255344 21.490632 -0.000001 7 Zn 0.967769 6.596183 10.021302 0.710606 103.243469 0.21297691E+04 0.69866423E+05 17.712085 14.967035 0.571373 2.006987 0.996086 49.587906 136.582979 0.473369 0.394430 -1.150146 -0.013350 -0.021831 0.056096 0.061657 0.022466 -0.009918 0.001692 -0.006219 0.040974 -0.031177 0.010436 0.020741 20.053316 18.911651 0.435583 -0.460842 20.324148 -1.357372 20.924148 -0.000004 8 Zn 0.301428 5.622084 15.549501 0.713717 102.583509 0.20639675E+04 0.67160782E+05 17.616649 14.694419 0.602500 2.024961 0.995199 49.053584 134.447340 0.479800 0.392314 -1.152001 0.019243 0.007833 -0.061506 0.064920 -0.016229 -0.039909 0.046055 -0.015621 -0.049605 -0.060194 -0.008964 0.069158 20.254795 18.706644 0.505518 2.430406 20.567110 -2.255343 21.490632 -0.000001 9 Zn 7.472469 0.305467 10.021302 0.710606 103.243470 0.21297691E+04 0.69866422E+05 17.712084 14.967035 0.571373 2.006987 0.996086 49.587906 136.582978 0.473369 0.394430 -1.150146 -0.013350 0.021831 0.056096 0.061657 -0.022466 -0.009918 -0.001692 -0.006219 0.040973 -0.031177 0.010436 0.020741 20.053315 18.911651 -0.435583 -0.460842 20.324148 1.357372 20.924148 -0.000004 10 Zn 6.806128 1.279566 15.549501 0.713718 102.583507 0.20639674E+04 0.67160779E+05 17.616648 14.694419 0.602500 2.024961 0.995199 49.053583 134.447337 0.479800 0.392314 -1.152001 0.019243 -0.007833 -0.061506 0.064920 0.016229 -0.039909 -0.046055 -0.015621 -0.049605 -0.060194 -0.008964 0.069158 20.254795 18.706645 -0.505518 2.430406 20.567110 2.255344 21.490632 -0.000001 11 Zn 5.536931 6.596183 1.607252 0.710606 103.243468 0.21297691E+04 0.69866421E+05 17.712084 14.967035 0.571373 2.006987 0.996086 49.587906 136.582977 0.473369 0.394430 -1.150146 0.013350 -0.021831 0.056096 0.061657 -0.022466 0.009918 0.001692 -0.006219 0.040973 -0.031177 0.010436 0.020741 20.053315 18.911651 -0.435583 0.460841 20.324147 -1.357372 20.924147 -0.000004 12 Zn 6.203272 5.622084 7.135451 0.713718 102.583519 0.20639677E+04 0.67160792E+05 17.616650 14.694420 0.602500 2.024961 0.995199 49.053586 134.447350 0.479800 0.392314 -1.152001 -0.019243 0.007833 -0.061506 0.064920 0.016229 0.039909 0.046055 -0.015621 -0.049605 -0.060194 -0.008964 0.069158 20.254797 18.706646 -0.505518 -2.430406 20.567113 -2.255345 21.490632 -0.000001 13 Zn 0.967769 13.497833 15.220848 0.710606 103.243476 0.21297693E+04 0.69866430E+05 17.712086 14.967036 0.571373 2.006987 0.996086 49.587907 136.582986 0.473369 0.394430 -1.150146 -0.013350 -0.021831 -0.056096 0.061657 0.022466 0.009918 -0.001692 -0.006219 0.040974 -0.031177 0.010436 0.020741 20.053317 18.911652 0.435583 0.460842 20.324150 1.357371 20.924149 -0.000004 14 Zn 0.301428 12.523734 9.692649 0.713717 102.583522 0.20639678E+04 0.67160794E+05 17.616650 14.694420 0.602500 2.024961 0.995199 49.053587 134.447352 0.479800 0.392314 -1.152001 0.019243 0.007833 0.061506 0.064920 -0.016229 0.039909 -0.046055 -0.015621 -0.049605 -0.060194 -0.008964 0.069158 20.254797 18.706646 0.505518 -2.430406 20.567112 2.255345 21.490633 -0.000001 15 Zn 12.041631 7.207117 6.806798 0.710606 103.243469 0.21297691E+04 0.69866422E+05 17.712084 14.967035 0.571373 2.006987 0.996086 49.587906 136.582977 0.473369 0.394430 -1.150146 0.013350 0.021831 -0.056096 0.061657 0.022466 -0.009918 0.001692 -0.006219 0.040973 -0.031177 0.010436 0.020741 20.053315 18.911650 0.435583 -0.460842 20.324148 -1.357372 20.924147 -0.000004 16 Zn 12.707972 8.181216 1.278599 0.713717 102.583516 0.20639676E+04 0.67160788E+05 17.616650 14.694420 0.602500 2.024961 0.995199 49.053585 134.447346 0.479800 0.392314 -1.152001 -0.019243 -0.007833 0.061506 0.064920 -0.016229 -0.039909 0.046055 -0.015621 -0.049605 -0.060194 -0.008964 0.069158 20.254797 18.706646 0.505518 2.430406 20.567111 -2.255345 21.490633 -0.000001 17 H 3.265359 11.950897 8.451072 0.099841 1.137204 0.80283076E+01 0.78828517E+02 1.795955 1.654916 -0.976157 2.420297 0.997752 3.497104 9.768020 0.487627 1.279262 -0.709504 0.020897 -0.042394 0.022113 0.052182 -0.006145 -0.001865 -0.015941 -0.005073 -0.012081 -0.017855 0.000276 0.017579 1.846369 1.785749 -0.467278 0.169908 2.220799 -0.404946 1.532561 0.000004 18 H 5.806095 2.694404 5.970610 0.100198 1.185302 0.83193000E+01 0.82627144E+02 1.840969 1.677115 -1.432394 2.193869 0.993210 3.767974 10.673896 0.486407 1.267856 -0.709278 -0.014921 0.007531 -0.048657 0.051447 -0.004247 0.011958 -0.001503 -0.004837 0.021904 -0.013779 -0.001279 0.015058 1.908910 1.594098 0.066677 0.404634 1.638415 -0.066459 2.494218 -0.000001 19 H 2.244121 2.310672 5.989121 0.362503 0.494515 0.29422330E+01 0.22824703E+02 1.104697 1.061127 -1.210545 2.452970 0.999934 2.263615 5.908467 0.550160 1.435123 -0.678918 -0.012764 0.016944 -0.007444 0.022481 -0.003221 -0.012724 -0.018961 -0.010018 -0.024936 -0.026567 0.004376 0.022190 1.120558 1.257962 -0.221180 0.047981 1.156336 -0.057495 0.947376 0.000002 20 H 3.630924 1.827557 5.745113 0.361662 0.502529 0.29097471E+01 0.22613615E+02 1.127331 1.060806 -1.316136 2.390133 0.999474 2.404616 6.377032 0.543430 1.450266 -0.674040 0.013447 0.004870 -0.010159 0.017543 -0.004052 -0.001237 -0.021126 -0.009523 -0.037276 -0.025243 0.001449 0.023794 1.161549 1.452959 0.044292 -0.235594 0.978937 -0.022509 1.052749 0.000000 21 H 7.626110 3.279664 10.507466 0.361446 0.524871 0.31953010E+01 0.25499744E+02 1.185220 1.133652 -1.184355 2.465826 0.999971 2.393206 6.496829 0.508865 1.508271 -0.665399 0.008567 -0.005235 0.018627 0.021161 -0.001279 0.017838 0.008843 -0.019284 0.022352 -0.024645 0.003542 0.021103 1.204396 1.021897 -0.064915 0.133003 1.203410 -0.211523 1.387880 0.000001 22 H 7.346408 4.573033 9.822562 0.353526 0.507533 0.30221750E+01 0.24007706E+02 1.189281 1.123629 -1.455870 2.317107 0.998308 2.612253 7.294336 0.492173 1.566597 -0.652992 -0.001798 0.017430 -0.000602 0.017533 -0.001679 0.012516 -0.005773 -0.017776 0.025568 -0.018902 0.001816 0.017086 1.221850 0.973377 0.018956 0.026184 1.631968 0.071328 1.060205 0.000000 23 H 9.744041 8.754053 0.037022 0.099841 1.137204 0.80283082E+01 0.78828528E+02 1.795956 1.654917 -0.976157 2.420296 0.997752 3.497104 9.768022 0.487626 1.279262 -0.709504 -0.020897 0.042394 0.022113 0.052182 -0.006145 0.001865 0.015941 -0.005073 -0.012081 -0.017855 0.000276 0.017579 1.846370 1.785749 -0.467279 -0.169909 2.220800 0.404947 1.532561 0.000004 24 H 7.203305 4.207246 14.384660 0.100198 1.185302 0.83193006E+01 0.82627150E+02 1.840969 1.677115 -1.432394 2.193869 0.993210 3.767974 10.673895 0.486407 1.267856 -0.709278 0.014921 -0.007531 -0.048657 0.051447 -0.004247 -0.011958 0.001503 -0.004837 0.021904 -0.013779 -0.001279 0.015058 1.908910 1.594098 0.066677 -0.404634 1.638415 0.066459 2.494218 -0.000001 25 H 10.765279 4.590978 14.403171 0.362503 0.494515 0.29422338E+01 0.22824711E+02 1.104697 1.061128 -1.210545 2.452970 0.999934 2.263615 5.908467 0.550160 1.435123 -0.678918 0.012764 -0.016944 -0.007444 0.022481 -0.003221 0.012724 0.018961 -0.010018 -0.024936 -0.026567 0.004376 0.022190 1.120558 1.257963 -0.221180 -0.047981 1.156337 0.057495 0.947376 0.000002 26 H 9.378476 5.074093 14.159163 0.361661 0.502529 0.29097470E+01 0.22613614E+02 1.127331 1.060806 -1.316136 2.390133 0.999474 2.404616 6.377031 0.543430 1.450266 -0.674040 -0.013447 -0.004870 -0.010159 0.017543 -0.004052 0.001237 0.021126 -0.009523 -0.037276 -0.025243 0.001449 0.023794 1.161549 1.452959 0.044292 0.235594 0.978937 0.022509 1.052749 0.000000 27 H 5.383290 3.621986 2.093416 0.361445 0.524871 0.31953009E+01 0.25499742E+02 1.185220 1.133652 -1.184355 2.465826 0.999971 2.393206 6.496828 0.508865 1.508271 -0.665399 -0.008567 0.005235 0.018627 0.021160 -0.001279 -0.017838 -0.008843 -0.019284 0.022352 -0.024645 0.003542 0.021103 1.204396 1.021897 -0.064915 -0.133003 1.203410 0.211523 1.387880 0.000001 28 H 5.662992 2.328617 1.408512 0.353526 0.507533 0.30221757E+01 0.24007711E+02 1.189280 1.123629 -1.455870 2.317107 0.998308 2.612253 7.294335 0.492173 1.566597 -0.652992 0.001798 -0.017430 -0.000602 0.017533 -0.001679 -0.012516 0.005773 -0.017776 0.025568 -0.018902 0.001816 0.017086 1.221850 0.973377 0.018956 -0.026184 1.631968 -0.071328 1.060205 0.000000 29 H 9.770059 1.852403 -0.037022 0.099842 1.137203 0.80283040E+01 0.78828472E+02 1.795955 1.654916 -0.976156 2.420297 0.997752 3.497103 9.768017 0.487627 1.279261 -0.709504 0.020897 0.042394 -0.022113 0.052182 0.006145 0.001865 -0.015941 -0.005073 -0.012081 -0.017855 0.000276 0.017579 1.846369 1.785748 0.467278 -0.169908 2.220798 -0.404946 1.532560 0.000004 30 H 12.310795 11.108896 2.443440 0.100198 1.185302 0.83193000E+01 0.82627144E+02 1.840969 1.677115 -1.432394 2.193869 0.993210 3.767974 10.673896 0.486407 1.267856 -0.709278 -0.014921 -0.007531 0.048657 0.051447 0.004247 -0.011958 -0.001503 -0.004837 0.021904 -0.013779 -0.001279 0.015058 1.908910 1.594098 -0.066677 -0.404635 1.638415 -0.066459 2.494218 -0.000001 31 H 8.748822 11.492628 2.424929 0.362503 0.494515 0.29422322E+01 0.22824693E+02 1.104696 1.061127 -1.210544 2.452970 0.999934 2.263615 5.908465 0.550160 1.435122 -0.678918 -0.012764 -0.016944 0.007444 0.022481 0.003221 0.012724 -0.018961 -0.010018 -0.024936 -0.026567 0.004376 0.022190 1.120558 1.257962 0.221180 -0.047981 1.156336 -0.057495 0.947375 0.000002 32 H 10.135624 11.975743 2.668937 0.361661 0.502529 0.29097470E+01 0.22613614E+02 1.127331 1.060806 -1.316136 2.390133 0.999474 2.404616 6.377031 0.543430 1.450266 -0.674040 0.013447 -0.004870 0.010159 0.017543 0.004052 0.001237 -0.021126 -0.009523 -0.037276 -0.025243 0.001449 0.023794 1.161549 1.452960 -0.044291 0.235594 0.978937 -0.022509 1.052749 0.000000 33 H 1.121410 10.523636 14.734684 0.361446 0.524871 0.31953041E+01 0.25499771E+02 1.185220 1.133652 -1.184355 2.465826 0.999971 2.393207 6.496829 0.508866 1.508269 -0.665400 0.008567 0.005235 -0.018627 0.021160 0.001279 -0.017838 0.008843 -0.019284 0.022352 -0.024645 0.003542 0.021103 1.204396 1.021897 0.064915 -0.133003 1.203410 -0.211523 1.387880 0.000001 34 H 0.841708 9.230267 15.419588 0.353526 0.507533 0.30221777E+01 0.24007730E+02 1.189281 1.123629 -1.455871 2.317107 0.998308 2.612254 7.294338 0.492173 1.566596 -0.652992 -0.001798 -0.017430 0.000602 0.017533 0.001679 -0.012516 -0.005773 -0.017776 0.025568 -0.018902 0.001816 0.017086 1.221851 0.973378 -0.018956 -0.026184 1.631969 0.071328 1.060205 0.000000 35 H 3.239341 5.049247 8.377028 0.099842 1.137204 0.80283078E+01 0.78828521E+02 1.795955 1.654916 -0.976157 2.420297 0.997752 3.497104 9.768021 0.487627 1.279262 -0.709504 -0.020897 -0.042394 -0.022113 0.052182 0.006145 -0.001865 0.015941 -0.005073 -0.012081 -0.017855 0.000276 0.017579 1.846369 1.785749 0.467278 0.169908 2.220799 0.404946 1.532560 0.000004 36 H 0.698605 9.596054 10.857490 0.100198 1.185302 0.83193012E+01 0.82627159E+02 1.840969 1.677115 -1.432394 2.193869 0.993210 3.767974 10.673896 0.486407 1.267856 -0.709278 0.014921 0.007531 0.048657 0.051447 0.004247 0.011958 0.001503 -0.004837 0.021904 -0.013779 -0.001279 0.015058 1.908910 1.594098 -0.066677 0.404635 1.638415 0.066459 2.494218 -0.000001 37 H 4.260579 9.212322 10.838979 0.362503 0.494514 0.29422316E+01 0.22824689E+02 1.104696 1.061127 -1.210545 2.452970 0.999934 2.263614 5.908463 0.550160 1.435123 -0.678918 0.012764 0.016944 0.007444 0.022481 0.003221 -0.012724 0.018961 -0.010018 -0.024936 -0.026567 0.004376 0.022190 1.120558 1.257962 0.221180 0.047981 1.156336 0.057495 0.947375 0.000002 38 H 2.873776 8.729207 11.082987 0.361662 0.502529 0.29097481E+01 0.22613623E+02 1.127331 1.060805 -1.316136 2.390133 0.999474 2.404616 6.377030 0.543431 1.450265 -0.674040 -0.013447 0.004870 0.010159 0.017543 0.004052 -0.001237 0.021126 -0.009523 -0.037276 -0.025243 0.001449 0.023794 1.161548 1.452959 -0.044292 -0.235593 0.978937 0.022509 1.052749 0.000000 39 H 11.887990 10.181314 6.320634 0.361445 0.524871 0.31953033E+01 0.25499766E+02 1.185220 1.133653 -1.184355 2.465826 0.999971 2.393207 6.496832 0.508865 1.508271 -0.665399 -0.008567 -0.005235 -0.018627 0.021161 0.001279 0.017838 -0.008843 -0.019284 0.022352 -0.024645 0.003542 0.021103 1.204396 1.021898 0.064915 0.133003 1.203410 0.211524 1.387881 0.000001 40 H 12.167692 11.474683 7.005538 0.353526 0.507533 0.30221771E+01 0.24007725E+02 1.189281 1.123629 -1.455870 2.317107 0.998308 2.612254 7.294339 0.492173 1.566597 -0.652992 0.001798 0.017430 0.000602 0.017533 0.001679 0.012516 0.005773 -0.017776 0.025568 -0.018902 0.001816 0.017086 1.221851 0.973378 -0.018956 0.026184 1.631969 -0.071328 1.060205 0.000000 41 H 9.744041 1.852403 8.377028 0.099841 1.137203 0.80283040E+01 0.78828477E+02 1.795956 1.654917 -0.976156 2.420297 0.997752 3.497103 9.768019 0.487626 1.279262 -0.709504 -0.020897 0.042394 -0.022113 0.052182 -0.006145 -0.001865 -0.015941 -0.005073 -0.012081 -0.017855 0.000276 0.017579 1.846370 1.785749 -0.467278 0.169908 2.220799 -0.404946 1.532561 0.000004 42 H 7.203305 11.108896 10.857490 0.100198 1.185302 0.83193052E+01 0.82627205E+02 1.840969 1.677115 -1.432394 2.193869 0.993210 3.767975 10.673898 0.486407 1.267856 -0.709278 0.014921 -0.007531 0.048657 0.051447 -0.004247 0.011958 -0.001503 -0.004837 0.021904 -0.013779 -0.001279 0.015058 1.908911 1.594098 0.066677 0.404635 1.638415 -0.066459 2.494218 -0.000001 43 H 10.765279 11.492628 10.838979 0.362503 0.494515 0.29422319E+01 0.22824691E+02 1.104696 1.061127 -1.210544 2.452971 0.999934 2.263614 5.908462 0.550160 1.435123 -0.678918 0.012764 -0.016944 0.007444 0.022481 -0.003221 -0.012724 -0.018961 -0.010018 -0.024936 -0.026567 0.004376 0.022190 1.120558 1.257962 -0.221180 0.047981 1.156336 -0.057495 0.947375 0.000002 44 H 9.378476 11.975743 11.082987 0.361662 0.502529 0.29097481E+01 0.22613623E+02 1.127331 1.060805 -1.316136 2.390133 0.999474 2.404616 6.377030 0.543431 1.450265 -0.674040 -0.013447 -0.004870 0.010159 0.017543 -0.004052 -0.001237 -0.021126 -0.009523 -0.037276 -0.025243 0.001449 0.023794 1.161548 1.452959 0.044292 -0.235593 0.978937 -0.022509 1.052749 0.000000 45 H 5.383290 10.523636 6.320634 0.361446 0.524871 0.31953009E+01 0.25499741E+02 1.185219 1.133652 -1.184355 2.465826 0.999971 2.393206 6.496827 0.508866 1.508270 -0.665400 -0.008567 0.005235 -0.018627 0.021160 -0.001279 0.017838 0.008843 -0.019284 0.022352 -0.024645 0.003542 0.021103 1.204395 1.021897 -0.064915 0.133003 1.203409 -0.211523 1.387879 0.000001 46 H 5.662992 9.230267 7.005538 0.353526 0.507532 0.30221738E+01 0.24007695E+02 1.189281 1.123629 -1.455871 2.317107 0.998308 2.612253 7.294338 0.492173 1.566598 -0.652992 0.001798 -0.017430 0.000602 0.017533 -0.001679 0.012516 -0.005773 -0.017776 0.025568 -0.018902 0.001816 0.017086 1.221850 0.973378 0.018956 0.026184 1.631969 0.071328 1.060205 0.000000 47 H 3.265359 5.049247 -0.037022 0.099841 1.137203 0.80283047E+01 0.78828481E+02 1.795955 1.654916 -0.976156 2.420297 0.997752 3.497103 9.768017 0.487627 1.279262 -0.709504 0.020897 -0.042394 -0.022113 0.052182 -0.006145 0.001865 0.015941 -0.005073 -0.012081 -0.017855 0.000276 0.017579 1.846369 1.785749 -0.467278 -0.169908 2.220799 0.404946 1.532560 0.000004 48 H 5.806095 9.596054 2.443440 0.100198 1.185302 0.83192993E+01 0.82627138E+02 1.840969 1.677115 -1.432394 2.193869 0.993210 3.767974 10.673897 0.486407 1.267857 -0.709278 -0.014921 0.007531 0.048657 0.051447 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2.393207 6.496829 0.508866 1.508269 -0.665400 0.008567 -0.005235 -0.018627 0.021161 -0.001279 -0.017838 -0.008843 -0.019284 0.022352 -0.024645 0.003542 0.021103 1.204396 1.021897 -0.064915 -0.133003 1.203410 0.211523 1.387880 0.000001 52 H 7.346408 11.474683 15.419588 0.353526 0.507533 0.30221777E+01 0.24007730E+02 1.189281 1.123629 -1.455870 2.317107 0.998308 2.612254 7.294338 0.492173 1.566596 -0.652992 -0.001798 0.017430 0.000602 0.017533 -0.001679 -0.012516 0.005773 -0.017776 0.025568 -0.018902 0.001816 0.017086 1.221851 0.973378 0.018956 -0.026184 1.631969 -0.071328 1.060205 0.000000 53 H 3.239341 11.950897 0.037022 0.099842 1.137203 0.80283046E+01 0.78828483E+02 1.795955 1.654916 -0.976157 2.420297 0.997752 3.497103 9.768019 0.487626 1.279262 -0.709504 -0.020897 -0.042394 0.022113 0.052182 0.006145 0.001865 -0.015941 -0.005073 -0.012081 -0.017855 0.000276 0.017579 1.846369 1.785749 0.467278 -0.169908 2.220799 -0.404946 1.532560 0.000004 54 H 0.698605 2.694404 14.384660 0.100198 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0.49307006E+03 0.11577428E+05 8.375640 6.837432 0.398262 2.182651 0.997869 26.920934 69.501686 0.733658 0.355557 -1.143918 -0.006236 0.007065 0.041512 0.042568 -0.038251 0.015737 0.018207 0.038278 0.169495 -0.075310 0.014224 0.061085 9.436584 5.388731 0.529177 0.560326 6.878574 -0.616480 16.042447 -0.000002 205 O 12.699776 8.404691 5.349821 -0.489993 35.322956 0.45893217E+03 0.10591875E+05 8.498182 6.579087 0.203081 2.133520 0.997435 26.243088 67.328059 0.750357 0.353683 -1.144610 0.004496 -0.008909 -0.030531 0.032121 -0.050092 -0.019579 -0.013443 0.049803 0.186967 -0.090216 0.022697 0.067518 9.907321 5.155780 0.502311 -0.964047 6.446229 0.813888 18.119955 -0.000002 206 O 11.638209 6.068069 4.683597 -0.532598 37.364511 0.50815907E+03 0.11995843E+05 8.804857 6.937432 0.438254 2.201468 0.997494 26.800634 68.885334 0.730543 0.355164 -1.146726 0.012672 0.016967 -0.035747 0.041549 -0.045631 -0.029711 -0.061747 0.086419 0.104008 -0.112120 0.045198 0.066922 10.117457 6.791878 1.620112 -2.977174 8.407093 -4.345088 15.153401 -0.000007 207 O -0.029922 8.891948 3.219889 -0.496777 35.752913 0.47946611E+03 0.11171422E+05 8.564825 6.729498 0.307654 2.166394 0.997780 26.310742 67.504402 0.742193 0.354192 -1.145849 -0.008397 -0.021343 0.025364 0.034196 -0.047546 -0.022364 -0.050656 0.052310 0.131290 -0.097587 0.031333 0.066255 9.961288 6.105383 1.360352 -2.501127 8.733440 -4.394592 15.045040 -0.000003 208 O 11.945231 6.563193 2.516306 -0.524177 34.709215 0.49307001E+03 0.11577427E+05 8.375640 6.837432 0.398262 2.182651 0.997869 26.920933 69.501682 0.733658 0.355557 -1.143918 0.006236 -0.007066 0.041512 0.042568 -0.038251 -0.015737 -0.018207 0.038278 0.169495 -0.075310 0.014224 0.061085 9.436583 5.388730 0.529177 -0.560325 6.878574 0.616480 16.042445 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000176 The total net atomic charge of the unit cell is -0.000006 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= 54024 The rms potential error without charges in kcal/mol is= 4.94188 The rms potential error with partial charges in kcal/mol is= 1.16931 The RRMSE value at monopole order= 0.23661 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.17635 The RRMSE value at monopole order with cloud penetration is= 0.23804 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.32611 The RRMSE value at dipole order= 0.26834 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.33374 The RRMSE value at dipole order with cloud penetration= 0.26988 ****************************************************** 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.