288 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.860600 0.000000 0.000000 }, { -3.470445 16.554340 0.000000 }, { -2.162662 -7.671514 16.316029 }] Zn -0.811701 -0.796454 13.897830 0.749193 Zn 10.537521 1.291640 2.499289 0.754511 Zn -2.556872 10.765895 9.765143 0.903520 Zn -0.662574 2.217124 9.849171 0.920805 Zn 9.039194 9.679280 2.418199 0.749193 Zn -2.310028 7.591186 13.816740 0.754511 Zn 10.784365 -1.883069 6.550886 0.903520 Zn 8.890067 6.665702 6.466858 0.920805 H 8.188128 -0.099964 13.785413 0.139979 H 6.330939 0.578237 10.314994 0.137578 H 8.348621 1.103493 9.324611 0.123100 H 3.401710 0.096669 12.972875 0.142931 H 6.289108 -2.173498 11.396746 0.125030 H 4.700444 -3.675138 10.678841 0.114573 H 6.184120 0.805391 3.367628 0.142853 H 3.431022 3.583856 4.165482 0.125811 H 5.085765 5.008942 4.894809 0.118788 H 1.366806 0.888727 2.401719 0.137858 H 3.597367 0.591074 5.710610 0.136739 H 1.782209 -0.277140 6.849469 0.119326 H -0.002500 -3.260469 15.472490 0.099802 H 1.753745 3.419562 1.166596 0.130593 H -1.132723 6.060262 1.820869 0.132007 H -2.821994 -0.650173 16.110447 0.100967 H 1.210077 3.204925 7.893695 0.088291 H 1.347042 4.164591 5.806875 0.122987 H 11.342486 3.989801 5.513186 0.148381 H 11.263340 3.044024 7.595111 0.094921 H 0.727684 3.493977 3.349681 0.105849 H -0.773217 3.357868 2.938517 0.127504 H 0.248029 5.595531 4.196483 0.109971 H -1.266944 5.321294 3.899531 0.120521 H -0.528087 2.068008 13.255142 0.102479 H 0.401590 3.990492 14.049733 0.128566 H 3.638776 9.660508 0.987120 0.125244 H 2.813904 7.768387 0.029369 0.086865 H 6.867712 14.992258 3.206100 0.100594 H 6.002980 13.020313 2.439246 0.132445 H 2.573262 7.352155 15.529596 0.127105 H 8.941227 0.383334 0.181108 0.087344 H 3.265183 12.267574 1.114385 0.126071 H 0.913583 5.389053 16.071289 0.122866 H 5.373430 11.627809 0.447059 0.125996 H 3.021614 4.748520 15.405595 0.125743 H 9.852548 3.766799 0.977330 0.091867 H 8.110284 -2.878266 15.310962 0.129248 H 10.922105 -5.612680 14.584898 0.135117 H 12.510558 1.040016 0.256162 0.100367 H 8.708819 -2.933465 8.249384 0.096219 H 8.390443 -3.865715 10.316625 0.127116 H -1.601748 -3.377563 11.091637 0.146486 H -1.360256 -2.440993 9.029290 0.106710 H 9.092904 -2.966126 13.100140 0.112001 H 10.616790 -2.924781 13.455829 0.128844 H 9.399826 -5.088272 12.233759 0.110598 H 10.937621 -4.936214 12.494815 0.124852 H 0.039365 8.982790 2.530616 0.139979 H 1.896554 8.304589 6.001035 0.137578 H -0.121128 7.779333 6.991418 0.123099 H 4.825783 8.786157 3.343154 0.142932 H 1.938385 11.056324 4.919283 0.125030 H 3.527049 12.557964 5.637188 0.114572 H 2.043373 8.077435 12.948401 0.142853 H 4.796471 5.298970 12.150547 0.125811 H 3.141728 3.873884 11.421220 0.118788 H 6.860687 7.994099 13.914310 0.137858 H 4.630126 8.291752 10.605419 0.136739 H 6.445284 9.159966 9.466560 0.119326 H 8.229993 12.143295 0.843539 0.099802 H 6.473748 5.463264 15.149433 0.130593 H 9.360216 2.822564 14.495160 0.132008 H 11.049487 9.532999 0.205582 0.100967 H 7.017416 5.677901 8.422334 0.088291 H 6.880451 4.718235 10.509154 0.122987 H -3.114993 4.893025 10.802843 0.148381 H -3.035847 5.838802 8.720918 0.094921 H 7.499809 5.388849 12.966348 0.105849 H 9.000710 5.524958 13.377512 0.127504 H 7.979464 3.287295 12.119546 0.109971 H 9.494437 3.561532 12.416498 0.120521 H 8.755580 6.814818 3.060887 0.102479 H 7.825903 4.892334 2.266296 0.128566 H 4.588717 -0.777682 15.328909 0.125244 H 7.576251 8.785953 -0.029369 0.086866 H 1.359781 -6.109432 13.109929 0.100594 H 2.224513 -4.137487 13.876783 0.132445 H 5.654231 1.530671 0.786433 0.127105 H -0.713734 8.499492 16.134921 0.087344 H 4.962310 -3.384748 15.201644 0.126071 H 7.313910 3.493773 0.244740 0.122866 H 2.854063 -2.744983 15.868970 0.125996 H 5.205879 4.134306 0.910434 0.125743 H -1.625055 5.116027 15.338699 0.091867 H 0.117209 11.761092 1.005067 0.129248 H -2.694612 14.495506 1.731131 0.135117 H -4.283065 7.842810 16.059867 0.100367 H -0.481326 11.816291 8.066645 0.096219 H -0.162950 12.748541 5.999404 0.127116 H 9.829241 12.260389 5.224392 0.146486 H 9.587749 11.323819 7.286739 0.106710 H -0.865411 11.848952 3.215889 0.112001 H -2.389297 11.807607 2.860200 0.128844 H -1.172333 13.971098 4.082270 0.110598 H -2.710128 13.819040 3.821214 0.124852 C 9.533349 0.769339 10.936634 -0.059693 C 9.472313 0.402964 12.282707 -0.003197 C 8.232721 0.131473 12.884768 -0.271233 C 7.092114 0.211216 12.134231 0.281575 C 7.118118 0.549408 10.809369 -0.234667 C 8.328811 0.846982 10.218729 -0.078584 C 10.784882 1.209684 10.267677 0.589205 C 10.690752 0.213114 13.144193 0.594894 C 3.069594 -2.714623 11.424484 -0.080433 C 2.709747 -1.580529 12.096704 0.017790 C 3.663557 -0.668546 12.516026 -0.266183 C 4.992807 -0.892312 12.263127 0.284277 C 5.388993 -2.021278 11.572959 -0.254202 C 4.438167 -2.919250 11.152006 -0.083012 C 2.042510 -3.678247 10.907265 0.575454 C 1.285919 -1.273102 12.485025 0.590287 C 6.656256 3.761714 4.586436 -0.079550 C 6.965036 2.514768 4.129587 0.020716 C 5.962091 1.651358 3.680896 -0.262826 C 4.657769 2.049510 3.703739 0.280094 C 4.320873 3.310346 4.155693 -0.247040 C 5.311694 4.160028 4.591331 -0.081421 C 7.682548 4.642244 5.206445 0.579463 C 8.382612 2.008771 3.966427 0.600796 C 0.428587 -0.166671 5.343499 -0.070808 C 0.319395 0.208102 4.000690 0.004630 C 1.440024 0.670533 3.302364 -0.275148 C 2.652505 0.801232 3.946847 0.283442 C 2.782341 0.476405 5.274972 -0.245367 C 1.684812 -0.027130 5.958614 -0.078442 C -0.691423 -0.800217 6.092405 0.587647 C 12.895680 0.257442 3.233837 0.590353 C -0.669762 -2.914887 16.019077 0.080973 C 1.247718 4.155705 0.907171 -0.208703 C 0.254571 4.630250 1.739289 0.195604 C -0.449909 5.709673 1.295493 -0.195064 C -0.160539 6.286692 0.071791 0.094424 C 0.421164 3.373133 7.430320 0.084131 C 0.511198 3.956612 6.157669 -0.209689 C -0.560160 4.210458 5.459343 0.211916 C -1.728995 3.854298 5.987983 -0.166954 C -1.765279 3.281276 7.252475 0.123182 C -0.051322 3.994079 3.064150 -0.231115 C -0.423816 4.899239 4.124692 -0.232463 C -0.082389 2.046084 14.069312 0.135766 C 0.463753 3.213892 14.557161 -0.200805 C 1.071311 3.255723 15.728652 0.172777 C 3.267009 9.695110 0.135423 -0.213306 C 0.586429 0.900646 15.878759 0.079030 C 6.376842 14.997709 2.416404 0.144303 C 5.883295 13.799053 1.944871 -0.194422 C 5.235283 13.754275 0.783169 0.170919 C 5.121720 15.002068 0.058738 -0.210102 C 5.584194 16.131639 0.631430 0.068454 C 3.523332 12.311503 0.179476 -0.237114 C 4.928553 12.377761 0.024474 -0.237817 C 10.497032 3.402402 0.414427 0.087070 C 8.587688 -3.642632 15.545912 -0.207169 C 9.558667 -4.147944 14.687689 0.197905 C 10.238554 -5.259790 15.105380 -0.195156 C 12.062431 1.811933 0.001632 0.090986 C 9.434217 -3.043046 8.820445 0.082342 C 9.243511 -3.599594 10.060463 -0.207870 C 10.289900 -3.769336 10.928476 0.199468 C 11.525064 -3.310902 10.523839 -0.161740 C 11.664357 -2.758553 9.282189 0.129188 C 9.851220 -3.513671 13.356301 -0.232546 C 10.126612 -4.447337 12.285970 -0.236771 C -1.305856 8.113487 5.379395 -0.059693 C -1.244820 8.479862 4.033322 -0.003197 C -0.005228 8.751353 3.431261 -0.271233 C 1.135379 8.671610 4.181798 0.281574 C 1.109375 8.333418 5.506660 -0.234667 C -0.101318 8.035844 6.097300 -0.078584 C -2.557389 7.673142 6.048352 0.589205 C -2.463259 8.669712 3.171836 0.594894 C 5.157899 11.597449 4.891545 -0.080433 C 5.517746 10.463355 4.219325 0.017790 C 4.563936 9.551372 3.800003 -0.266183 C 3.234686 9.775138 4.052902 0.284277 C 2.838500 10.904104 4.743070 -0.254202 C 3.789326 11.802076 5.164023 -0.083012 C 6.184983 12.561073 5.408764 0.575454 C 6.941574 10.155928 3.831004 0.590287 C 1.571237 5.121112 11.729593 -0.079550 C 1.262457 6.368058 12.186442 0.020716 C 2.265402 7.231468 12.635133 -0.262826 C 3.569724 6.833316 12.612290 0.280094 C 3.906620 5.572480 12.160336 -0.247040 C 2.915799 4.722798 11.724698 -0.081421 C 0.544945 4.240582 11.109584 0.579463 C -0.155119 6.874055 12.349602 0.600796 C 7.798906 9.049497 10.972530 -0.070808 C 7.908098 8.674724 12.315339 0.004630 C 6.787469 8.212293 13.013665 -0.275148 C 5.574988 8.081594 12.369182 0.283442 C 5.445152 8.406421 11.041057 -0.245367 C 6.542681 8.909956 10.357415 -0.078442 C 8.918916 9.683043 10.223624 0.587647 C -4.668187 8.625384 13.082192 0.590353 C 8.897255 11.797713 0.296952 0.080973 C 6.979775 4.727121 15.408858 -0.208703 C 7.972922 4.252576 14.576740 0.195604 C 8.677402 3.173153 15.020536 -0.195064 C 8.388032 2.596134 16.244238 0.094425 C 7.806329 5.509693 8.885709 0.084131 C 7.716295 4.926214 10.158360 -0.209689 C 8.787653 4.672368 10.856686 0.211916 C 9.956488 5.028528 10.328046 -0.166954 C 9.992772 5.601550 9.063554 0.123182 C 8.278815 4.888747 13.251879 -0.231115 C 8.651309 3.983587 12.191337 -0.232463 C 8.309882 6.836742 2.246717 0.135766 C 7.763740 5.668934 1.758868 -0.200805 C 7.156182 5.627103 0.587377 0.172777 C 4.960484 -0.812284 16.180606 -0.213306 C 7.641064 7.982180 0.437270 0.079030 C 1.850651 -6.114883 13.899625 0.144303 C 2.344198 -4.916227 14.371158 -0.194423 C 2.992210 -4.871449 15.532860 0.170920 C 3.105773 -6.119242 16.257291 -0.210102 C 2.643299 -7.248813 15.684599 0.068454 C 4.704161 -3.428677 16.136553 -0.237114 C 5.461602 4.176579 -0.024474 -0.237817 C -2.269539 5.480424 15.901602 0.087070 C -0.360195 12.525458 0.770117 -0.207169 C -1.331174 13.030770 1.628340 0.197905 C -2.011061 14.142616 1.210649 -0.195156 C -1.672276 14.742407 -0.001632 0.090986 C -1.206724 11.925872 7.495584 0.082342 C -1.016018 12.482420 6.255566 -0.207870 C -2.062407 12.652162 5.387553 0.199468 C -3.297571 12.193728 5.792190 -0.161740 C -3.436864 11.641379 7.033840 0.129189 C -1.623727 12.396497 2.959728 -0.232546 C -1.899119 13.330163 4.030059 -0.236771 N -1.367224 -1.834616 15.598124 -0.233212 N -0.706184 3.050000 8.001381 -0.224964 N 0.001297 0.893701 14.710532 -0.208042 N 9.663073 -0.412081 1.809448 -0.212564 N 11.124592 2.297864 0.806012 -0.226576 N 10.662171 -2.654786 8.420703 -0.237004 N 9.594717 10.717442 0.717905 -0.233212 N 8.933677 5.832826 8.314648 -0.224964 N 8.226196 7.989125 1.605497 -0.208042 N -1.435580 9.294907 14.506581 -0.212564 N -2.897099 6.584962 15.510017 -0.226576 N -2.434678 11.537612 7.895326 -0.237004 O -2.198369 1.785170 10.987214 -0.557263 O 10.925484 1.060452 9.057028 -0.565644 O -2.327521 -0.624616 12.718345 -0.539984 O -3.092640 0.810606 14.211261 -0.571300 O 2.414659 -4.894991 10.706578 -0.590874 O 0.899402 -3.303836 10.691894 -0.536446 O 0.670236 -0.347675 11.928649 -0.553636 O 0.817058 -1.886501 13.486830 -0.577518 O 5.886633 0.009778 12.795030 -0.245636 O 7.348190 5.810173 5.563766 -0.583877 O 8.831602 4.224348 5.387553 -0.552814 O 9.010844 2.433570 2.967886 -0.583450 O 8.780386 1.085200 4.684332 -0.569238 O 12.260941 -1.357534 5.394079 -0.557990 O -0.712345 -0.789678 7.312844 -0.560905 O 12.019839 1.063396 3.695581 -0.544489 O 12.790763 -0.375500 2.192874 -0.570514 O 3.703238 1.212143 3.153888 -0.249640 O 10.425862 7.097656 5.328815 -0.557263 O -2.697991 7.822374 7.259001 -0.565644 O 10.555014 9.507442 3.597684 -0.539984 O 11.320133 8.072220 2.104768 -0.571300 O 5.812834 13.777817 5.609451 -0.590874 O 7.328091 12.186662 5.624135 -0.536446 O 7.557257 9.230501 4.387380 -0.553637 O 7.410435 10.769327 2.829199 -0.577518 O 2.340860 8.873048 3.520999 -0.245636 O 0.879303 3.072653 10.752263 -0.583877 O -0.604109 4.658478 10.928476 -0.552814 O -0.783351 6.449256 13.348143 -0.583450 O -0.552893 7.797626 11.631697 -0.569238 O -4.033448 10.240360 10.921950 -0.557990 O 8.939838 9.672504 9.003185 -0.560905 O -3.792346 7.819430 12.620448 -0.544489 O -4.563270 9.258326 14.123155 -0.570514 O 4.524255 7.670683 13.162141 -0.249640 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 -0.811701 -0.796454 13.897830 0.749193 95.489748 0.21004118E+04 0.68740209E+05 17.013684 14.904499 0.402191 1.968243 0.997042 48.748663 134.594787 0.471887 0.396608 -1.147302 -0.000699 -0.028637 -0.108740 0.112449 -0.050345 0.009509 0.016412 -0.016434 0.014479 -0.058499 0.008935 0.049565 19.180711 23.425712 0.074723 -0.865675 17.005672 -0.370795 17.110749 0.000005 2 Zn 10.537521 1.291640 2.499289 0.754511 95.402471 0.20741204E+04 0.67680451E+05 17.005512 14.832491 0.327361 1.948898 0.997345 48.577010 134.014997 0.471901 0.397764 -1.146228 -0.000929 0.037862 0.105112 0.111727 -0.048518 0.011451 0.015130 -0.019457 0.043114 -0.061184 0.018105 0.043079 19.134040 23.364964 -0.805727 -0.281615 18.025788 -0.090574 16.011367 0.000005 3 Zn -2.556872 10.765895 9.765143 0.903520 84.215616 0.17181530E+04 0.53605701E+05 16.086871 13.829156 0.300539 1.970886 0.997919 45.190298 122.792854 0.470323 0.417408 -1.129989 0.047787 -0.109177 0.072019 0.139248 -0.115199 0.000911 0.034992 -0.099027 -0.376647 -0.133740 -0.057044 0.190784 18.416960 15.901525 6.226667 -1.964964 16.651291 -2.272083 22.698064 0.000006 4 Zn -0.662574 2.217124 9.849171 0.920805 83.422823 0.17027263E+04 0.53005879E+05 16.008469 13.791589 0.226287 1.952454 0.997330 44.879819 121.821622 0.469691 0.418905 -1.128955 0.055475 -0.115680 0.065216 0.143919 -0.109533 -0.024895 0.043920 -0.090683 -0.326713 -0.117875 -0.063848 0.181723 18.277765 16.161333 5.718346 -0.276598 15.993042 -2.042343 22.678919 0.000007 5 Zn 9.039194 9.679280 2.418199 0.749193 95.489752 0.21004120E+04 0.68740213E+05 17.013684 14.904499 0.402191 1.968243 0.997042 48.748665 134.594790 0.471887 0.396608 -1.147302 0.000699 0.028637 0.108740 0.112449 -0.050345 0.009509 0.016412 -0.016434 0.014479 -0.058499 0.008935 0.049565 19.180711 23.425712 0.074723 -0.865675 17.005672 -0.370795 17.110749 0.000005 6 Zn -2.310028 7.591186 13.816740 0.754511 95.402473 0.20741205E+04 0.67680453E+05 17.005512 14.832491 0.327361 1.948898 0.997345 48.577011 134.014998 0.471901 0.397764 -1.146228 0.000929 -0.037862 -0.105112 0.111727 -0.048518 0.011451 0.015130 -0.019457 0.043114 -0.061184 0.018105 0.043079 19.134040 23.364964 -0.805727 -0.281615 18.025788 -0.090574 16.011367 0.000005 7 Zn 10.784365 -1.883069 6.550886 0.903520 84.215617 0.17181530E+04 0.53605703E+05 16.086871 13.829156 0.300539 1.970886 0.997919 45.190299 122.792856 0.470323 0.417408 -1.129989 -0.047787 0.109177 -0.072019 0.139248 -0.115199 0.000911 0.034992 -0.099027 -0.376647 -0.133740 -0.057044 0.190784 18.416960 15.901525 6.226666 -1.964964 16.651291 -2.272083 22.698064 0.000006 8 Zn 8.890067 6.665702 6.466858 0.920805 83.422822 0.17027262E+04 0.53005878E+05 16.008469 13.791589 0.226287 1.952454 0.997330 44.879819 121.821621 0.469691 0.418904 -1.128955 -0.055475 0.115680 -0.065216 0.143919 -0.109533 -0.024895 0.043920 -0.090683 -0.326713 -0.117875 -0.063848 0.181723 18.277764 16.161333 5.718347 -0.276598 15.993042 -2.042343 22.678919 0.000007 9 H 8.188128 -0.099964 13.785413 0.139979 0.964841 0.71585199E+01 0.68965478E+02 1.669408 1.610684 -1.128436 2.361757 0.997005 3.475012 9.923068 0.467809 1.359029 -0.692131 0.000238 -0.005839 0.034431 0.034923 -0.001084 0.000184 -0.007947 0.011900 0.033367 -0.014089 0.000436 0.013653 1.682061 1.508872 0.019690 -0.009631 1.474437 -0.185445 2.062873 0.000002 10 H 6.330939 0.578237 10.314994 0.137578 1.023546 0.73412830E+01 0.69313480E+02 1.576016 1.507787 -0.900310 2.467065 0.999079 3.086289 8.001669 0.558626 1.161286 -0.739198 -0.028253 0.002444 -0.023941 0.037113 -0.000607 0.004502 -0.005545 0.025228 0.034780 -0.019404 0.004325 0.015079 1.588078 1.951568 0.049855 0.298331 1.309969 -0.051678 1.502698 0.000003 11 H 8.348621 1.103493 9.324611 0.123100 1.062953 0.77585916E+01 0.74964920E+02 1.675005 1.596236 -0.891028 2.465198 0.999066 3.262610 8.820172 0.514740 1.231523 -0.721702 -0.002177 0.010947 -0.041976 0.043435 0.003719 0.007510 -0.008095 0.014900 0.033457 -0.017319 0.000940 0.016379 1.698403 1.449958 0.038208 -0.077980 1.441926 -0.251289 2.203326 0.000002 12 H 3.401710 0.096669 12.972875 0.142931 1.002184 0.73415120E+01 0.70675617E+02 1.676566 1.603896 -0.925912 2.460220 0.998905 3.307819 9.226936 0.484199 1.314008 -0.702928 -0.013295 0.029654 0.012896 0.034963 -0.001628 -0.004009 0.010875 -0.003808 -0.023822 -0.014381 0.001465 0.012916 1.696395 1.652434 -0.197789 -0.119493 1.900718 0.320405 1.536034 0.000001 13 H 6.289108 -2.173498 11.396746 0.125030 1.022240 0.71984411E+01 0.68921293E+02 1.677356 1.566409 -1.127502 2.345340 0.997073 3.492467 9.698498 0.500482 1.278212 -0.708178 0.028733 -0.010541 -0.008453 0.031751 -0.004220 -0.002265 0.012490 0.004513 -0.021601 -0.016146 0.002840 0.013306 1.740652 2.451296 -0.045351 -0.155535 1.434896 0.058638 1.335764 0.000001 14 H 4.700444 -3.675138 10.678841 0.114573 1.127419 0.82491899E+01 0.80348487E+02 1.688652 1.604178 -0.974521 2.418976 0.998278 3.282854 8.700972 0.537545 1.169836 -0.736383 0.013881 -0.033109 -0.019448 0.040831 -0.006458 -0.005038 0.011849 0.006395 -0.022150 -0.015936 -0.000286 0.016222 1.699817 1.583380 -0.108854 -0.081136 1.911042 0.403751 1.605028 0.000003 15 H 6.184120 0.805391 3.367628 0.142853 1.049493 0.78272805E+01 0.76249477E+02 1.705395 1.639171 -0.940585 2.452538 0.998856 3.276984 9.070560 0.488440 1.287268 -0.709509 0.011478 -0.032975 -0.008239 0.035874 -0.002078 -0.001697 0.008971 -0.009003 -0.034362 -0.014735 0.000773 0.013963 1.714820 1.652204 -0.187983 -0.064696 2.019833 0.262612 1.472422 0.000001 16 H 3.431022 3.583856 4.165482 0.125811 0.995078 0.69283804E+01 0.65799402E+02 1.664434 1.550440 -0.969233 2.424683 0.998224 3.412490 9.482636 0.495686 1.301096 -0.704026 -0.029472 0.014652 0.001733 0.032959 -0.006087 0.003926 0.010000 -0.000801 -0.045387 -0.020120 0.005511 0.014608 1.729208 2.445224 -0.191291 -0.006372 1.437497 0.020422 1.304904 0.000002 17 H 5.085765 5.008942 4.894809 0.118788 1.090322 0.79454663E+01 0.76855911E+02 1.666141 1.585803 -0.979076 2.418400 0.998396 3.272866 8.713993 0.533504 1.186890 -0.731927 -0.011585 0.037509 0.012137 0.041091 -0.010047 -0.001217 0.006157 -0.000985 -0.039600 -0.015061 -0.002526 0.017587 1.676929 1.553949 -0.121493 -0.017730 2.057036 0.278222 1.419801 0.000004 18 H 1.366806 0.888727 2.401719 0.137858 0.955025 0.70801538E+01 0.68076987E+02 1.664165 1.606461 -1.061195 2.392390 0.997412 3.477619 9.946510 0.466036 1.366876 -0.690588 -0.004206 0.005207 -0.035019 0.035653 -0.000419 0.001298 -0.006516 0.013154 0.036932 -0.014327 0.000286 0.014041 1.680633 1.500016 0.007934 0.076436 1.517640 -0.163494 2.024242 0.000002 19 H 3.597367 0.591074 5.710610 0.136739 1.046116 0.75813109E+01 0.72301250E+02 1.609701 1.540241 -0.961429 2.434595 0.998580 3.152430 8.267710 0.547319 1.173450 -0.735812 0.029126 0.001873 0.022334 0.036751 0.003683 0.007428 -0.004273 0.023368 0.037980 -0.019523 0.002155 0.017368 1.620743 2.036720 0.172866 0.256408 1.344247 -0.004934 1.481264 0.000003 20 H 1.782209 -0.277140 6.849469 0.119326 1.093350 0.80680189E+01 0.78595582E+02 1.694362 1.618314 -0.982928 2.419507 0.998299 3.298969 8.908701 0.516517 1.217279 -0.724955 0.006853 -0.010049 0.041611 0.043352 0.005415 0.010888 -0.005841 0.014963 0.032984 -0.017854 -0.000538 0.018391 1.712388 1.445344 0.017237 0.029811 1.477273 -0.249787 2.214546 0.000002 21 H -0.002500 -3.260469 15.472490 0.099802 1.032064 0.71763376E+01 0.68986975E+02 1.719088 1.588019 -1.061979 2.373360 0.996956 3.598589 10.171469 0.483506 1.317771 -0.699439 0.031077 -0.020701 -0.027155 0.046170 -0.011191 -0.004264 -0.002175 -0.002140 0.007354 -0.013787 0.003539 0.010247 1.781452 2.021416 -0.303547 -0.508298 1.542239 0.161872 1.780701 0.000002 22 H 1.753745 3.419562 1.166596 0.130593 0.917159 0.65050175E+01 0.60758679E+02 1.571424 1.502172 -0.825593 2.499094 0.999619 3.285569 9.028112 0.504109 1.300834 -0.704685 0.016831 -0.027838 0.007736 0.033438 -0.010013 -0.005871 -0.004883 -0.004350 0.004121 -0.014587 0.005024 0.009563 1.595566 1.555984 -0.369250 0.071073 1.800298 -0.233856 1.430415 0.000002 23 H -1.132723 6.060262 1.820869 0.132007 0.964931 0.69899562E+01 0.67040999E+02 1.664344 1.585362 -1.269746 2.281578 0.995888 3.622919 10.372488 0.473616 1.348384 -0.692464 -0.025060 0.009514 0.019336 0.033051 -0.001634 -0.007092 -0.008084 0.006870 0.011317 -0.012080 0.000441 0.011639 1.695873 1.709208 -0.290208 -0.343239 1.598993 0.162429 1.779416 0.000001 24 H -2.821994 -0.650173 16.110447 0.100967 1.044112 0.74403116E+01 0.72289085E+02 1.743314 1.625526 -1.086080 2.358474 0.997054 3.653338 10.435689 0.473366 1.331766 -0.696478 -0.029575 0.035852 -0.007785 0.047124 -0.011543 -0.003190 0.001185 0.002060 -0.018606 -0.009138 -0.006019 0.015157 1.805584 1.644680 -0.439541 0.168575 2.109196 -0.346599 1.662876 0.000002 25 H 1.210077 3.204925 7.893695 0.088291 1.234865 0.91523037E+01 0.91612528E+02 1.808354 1.699541 -0.928402 2.427367 0.998558 3.418213 9.224296 0.517032 1.183489 -0.733272 0.041138 -0.007816 0.020412 0.046585 0.000061 0.003361 -0.008622 0.030071 -0.016688 -0.018264 -0.000074 0.018338 1.831243 2.111149 -0.151058 0.454426 1.428784 -0.103978 1.953797 0.000004 26 H 1.347042 4.164591 5.806875 0.122987 1.013944 0.74020261E+01 0.70890940E+02 1.634513 1.567443 -0.837707 2.483955 0.999465 3.307935 8.988962 0.513809 1.244698 -0.717678 0.025308 0.008163 -0.014730 0.030400 0.005091 -0.000919 -0.011238 0.024164 0.014996 -0.020307 0.007238 0.013069 1.646025 2.027234 0.109721 -0.298130 1.343288 -0.106057 1.567553 0.000002 27 H 11.342486 3.989801 5.513186 0.148381 0.861152 0.60351459E+01 0.55991030E+02 1.574984 1.499526 -1.064419 2.399440 0.997611 3.395883 9.671550 0.472524 1.397178 -0.683954 -0.028959 0.000927 -0.022423 0.036637 0.004808 0.004964 -0.007065 0.013356 0.025292 -0.015346 0.003321 0.012025 1.599433 1.937472 -0.100048 0.291183 1.297870 -0.085804 1.562956 0.000001 28 H 11.263340 3.044024 7.595111 0.094921 1.100206 0.79736511E+01 0.78620361E+02 1.792790 1.674252 -1.000026 2.399747 0.997620 3.635281 10.373083 0.471208 1.318304 -0.700053 -0.045811 -0.017830 0.009461 0.050060 0.005454 0.001589 -0.002522 0.034122 -0.005938 -0.017408 -0.001560 0.018968 1.847169 2.185378 0.222944 -0.470691 1.518724 -0.212369 1.837406 0.000001 29 H 0.727684 3.493977 3.349681 0.105849 0.962773 0.73984897E+01 0.72007502E+02 1.674653 1.636051 -0.980329 2.397985 0.996063 3.756524 10.850581 0.463863 1.356694 -0.691081 0.019917 -0.006149 0.012537 0.024324 -0.002295 0.000721 0.002666 0.010135 0.006808 -0.007478 0.003036 0.004442 1.692926 1.833179 -0.365723 0.143898 1.658310 -0.144021 1.587289 0.000002 30 H -0.773217 3.357868 2.938517 0.127504 0.888267 0.67422155E+01 0.64223594E+02 1.600657 1.573448 -0.966030 2.418694 0.996648 3.616032 10.390892 0.466961 1.376998 -0.687343 -0.026515 -0.011931 0.003982 0.029347 -0.000531 -0.003320 0.005390 0.009442 -0.014064 -0.009363 0.001025 0.008339 1.613156 1.657385 0.385131 0.081797 1.752641 0.074030 1.429443 0.000002 31 H 0.248029 5.595531 4.196483 0.109971 1.094408 0.88148708E+01 0.89291743E+02 1.801288 1.768826 -1.138419 2.327695 0.993457 3.802949 11.067597 0.454282 1.331023 -0.697044 0.021395 0.014424 -0.003106 0.025989 0.005481 -0.000792 0.000398 0.006429 -0.015439 -0.005484 -0.003461 0.008945 1.812337 1.715910 0.382866 0.016899 2.132666 0.026343 1.588434 0.000001 32 H -1.266944 5.321294 3.899531 0.120521 0.963988 0.74504737E+01 0.72372720E+02 1.662711 1.634043 -0.914498 2.447434 0.996678 3.549806 10.120702 0.469182 1.343922 -0.695280 -0.029674 0.005224 -0.011579 0.032278 -0.002412 0.004650 0.000119 0.014710 -0.005573 -0.007002 -0.003381 0.010383 1.676376 1.817863 -0.302765 0.067712 1.629291 -0.103143 1.581974 0.000002 33 H -0.528087 2.068008 13.255142 0.102479 0.994666 0.69564898E+01 0.66759109E+02 1.719567 1.596571 -1.094552 2.367646 0.996220 3.633130 10.465630 0.464481 1.374098 -0.687972 -0.023465 0.004014 -0.043879 0.049921 0.000934 0.012180 -0.003445 -0.015042 0.016117 -0.017157 0.004272 0.012885 1.776707 1.646548 0.059003 0.484636 1.490776 0.013786 2.192797 0.000001 34 H 0.401590 3.990492 14.049733 0.128566 0.935307 0.66523518E+01 0.63532036E+02 1.681279 1.585052 -1.339554 2.250447 0.993853 3.751044 11.004517 0.452841 1.416260 -0.678483 -0.001107 0.025252 -0.016852 0.030379 0.006928 0.010737 -0.000122 -0.009381 0.005886 -0.015059 0.003275 0.011784 1.720684 1.367894 -0.015466 0.046660 2.083926 -0.401841 1.710232 0.000000 35 H 3.638776 9.660508 0.987120 0.125244 0.970812 0.69891810E+01 0.66914293E+02 1.659544 1.576957 -1.213930 2.309582 0.994814 3.602491 10.245980 0.479478 1.334274 -0.695506 0.012491 -0.000945 0.031715 0.034099 0.003646 0.010365 -0.001877 -0.023057 0.003931 -0.018379 0.006930 0.011450 1.672228 1.475403 0.038238 0.332229 1.437000 -0.004004 2.104280 0.000000 36 H 2.813904 7.768387 0.029369 0.086865 1.186076 0.87403811E+01 0.87567735E+02 1.842446 1.721868 -0.927206 2.430188 0.998252 3.580532 10.066543 0.480609 1.272040 -0.711282 0.006193 -0.035860 0.026113 0.044790 -0.000843 0.009935 -0.008108 -0.020689 0.024668 -0.018382 0.000856 0.017526 1.893023 1.482664 0.013480 0.041688 2.504200 -0.424716 1.692204 0.000002 37 H 6.867712 14.992258 3.206100 0.100594 1.003736 0.69998639E+01 0.67264334E+02 1.728903 1.600299 -1.079460 2.372648 0.996299 3.640474 10.485839 0.464587 1.371968 -0.688398 0.027469 -0.003852 0.040994 0.049497 -0.002365 0.014216 -0.001150 -0.013197 0.008536 -0.017881 0.004599 0.013282 1.788871 1.700981 0.069886 0.532438 1.498017 0.000208 2.167615 0.000001 38 H 6.002980 13.020313 2.439246 0.132445 0.929706 0.65274762E+01 0.61951197E+02 1.665379 1.563108 -1.331835 2.256774 0.994322 3.689460 10.737008 0.459767 1.403667 -0.681027 0.003521 -0.025611 0.017751 0.031359 0.008325 0.010805 -0.001140 -0.007914 0.006478 -0.015862 0.003712 0.012150 1.709860 1.353625 -0.081753 0.107774 2.092805 -0.412044 1.683150 0.000000 39 H 2.573262 7.352155 15.529596 0.127105 0.945317 0.68051135E+01 0.64822642E+02 1.644142 1.567491 -1.081988 2.373959 0.996640 3.562700 10.160247 0.474907 1.353960 -0.691854 -0.012141 0.001587 -0.031601 0.033890 0.003873 0.009789 -0.003072 -0.021812 0.003040 -0.017642 0.006263 0.011379 1.654011 1.480404 0.036081 0.316972 1.435890 0.040568 2.045740 0.000000 40 H 8.941227 0.383334 0.181108 0.087344 1.181052 0.86985780E+01 0.87007015E+02 1.834775 1.716123 -0.910531 2.438714 0.998364 3.563193 9.995551 0.482303 1.269638 -0.711925 -0.007320 0.035815 -0.026460 0.045127 -0.001987 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3.577961 10.251071 0.465061 1.343250 -0.695316 0.005057 -0.021960 0.015058 0.027103 -0.002837 -0.001254 -0.003678 -0.000957 -0.002698 -0.005270 0.000859 0.004411 1.735404 1.746826 -0.262614 0.215825 1.945535 -0.224549 1.513849 0.000002 44 H 3.021614 4.748520 15.405595 0.125743 1.008303 0.78619304E+01 0.77034691E+02 1.682650 1.655584 -0.868575 2.466375 0.998239 3.493804 9.849755 0.478128 1.307388 -0.703432 -0.001550 0.001372 -0.027716 0.027793 -0.001487 0.000167 -0.002601 0.005504 0.013361 -0.005952 0.000765 0.005187 1.673588 1.533575 0.063138 -0.206695 1.447211 -0.033793 2.039978 0.000002 45 H 9.852548 3.766799 0.977330 0.091867 1.073138 0.75141068E+01 0.73110122E+02 1.763269 1.622803 -1.216910 2.293232 0.994969 3.722274 10.603985 0.478984 1.314272 -0.699514 -0.028152 0.020712 0.028395 0.045032 -0.009995 -0.003302 -0.000817 -0.004868 0.009027 -0.012418 0.003291 0.009127 1.833699 2.077393 -0.354587 -0.518008 1.608028 0.195651 1.815677 0.000001 46 H 8.110284 -2.878266 15.310962 0.129248 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8.518746 7.386225 0.248310 2.139239 0.995550 27.383060 72.434667 0.700696 0.358307 -1.139906 -0.018991 -0.035336 -0.007892 0.040885 -0.038368 -0.023270 -0.013055 0.022799 -0.134109 -0.059781 -0.003762 0.063542 9.338508 11.798376 -3.615782 0.900531 9.108124 0.506369 7.109022 0.000002 274 O 11.320133 8.072220 2.104768 -0.571300 31.691907 0.50616332E+03 0.11931754E+05 7.763097 6.874729 1.028860 2.389793 0.997149 27.068667 69.425429 0.742063 0.350148 -1.151316 -0.000679 0.001434 0.008298 0.008448 0.053719 -0.035708 0.008742 -0.088321 0.117881 -0.098620 0.042173 0.056446 8.270791 6.852687 -0.679995 1.034553 7.746190 2.560924 10.213497 0.000004 275 O 5.812834 13.777817 5.609451 -0.590874 33.248211 0.52363112E+03 0.12508318E+05 8.145977 7.027747 0.588073 2.234018 0.997278 27.939112 73.269943 0.724928 0.353702 -1.142935 0.024929 -0.028203 -0.018324 0.041864 0.016971 -0.014126 0.024211 -0.131765 -0.026249 -0.068804 -0.009429 0.078233 8.811613 6.795480 0.655997 1.290223 12.128541 2.206645 7.510817 0.000004 276 O 7.328091 12.186662 5.624135 -0.536446 32.021907 0.50816763E+03 0.12024086E+05 7.945477 6.971589 0.701343 2.286620 0.996290 26.992135 69.989385 0.721727 0.358664 -1.141256 -0.004295 -0.014834 -0.020187 0.025417 -0.044370 -0.017887 -0.043821 0.100707 0.116429 -0.102375 0.047513 0.054862 8.538272 12.305772 -0.744467 2.152249 6.715902 0.887381 6.593140 0.000002 277 O 7.557257 9.230501 4.387380 -0.553637 33.357404 0.52387363E+03 0.12500167E+05 8.158219 7.071021 0.665154 2.258888 0.997461 27.641710 72.158951 0.717213 0.357906 -1.140968 0.019534 0.022251 -0.001063 0.029628 -0.013158 0.074763 0.025461 -0.051695 -0.076532 -0.099856 0.040511 0.059344 8.868229 9.259277 -3.769790 1.082895 10.040367 -1.903336 7.305043 0.000004 278 O 7.410435 10.769327 2.829199 -0.577518 36.050382 0.56684798E+03 0.13787837E+05 8.598786 7.313575 0.523412 2.214787 0.997306 27.820160 73.204420 0.711627 0.353854 -1.144799 0.024972 -0.015661 0.040612 0.050182 0.032631 -0.043517 0.000201 0.002606 0.068807 -0.057594 -0.000647 0.058241 9.491502 10.236149 -0.374360 -4.003738 7.882861 -1.713655 10.355496 0.000001 279 O 2.340860 8.873048 3.520999 -0.245636 30.654663 0.33327200E+03 0.71000025E+04 7.883290 5.577237 0.353451 2.230436 0.999135 22.892112 56.415142 0.821440 0.350002 -1.147680 -0.032280 0.070472 0.124852 0.146957 0.092208 -0.013234 0.014045 0.164343 -0.199201 -0.100189 -0.056700 0.156890 10.118173 16.954673 5.685045 -1.214178 7.601772 0.118823 5.798073 0.000001 280 O 0.879303 3.072653 10.752263 -0.583877 33.746974 0.51748069E+03 0.12331470E+05 8.242501 6.989818 0.428179 2.181574 0.996710 27.877898 73.147305 0.725967 0.354053 -1.142047 -0.025525 0.035059 0.021801 0.048538 0.024868 -0.006088 0.030593 -0.104794 -0.006733 -0.060023 -0.010468 0.070491 9.019166 7.113671 0.954417 1.521037 12.050266 3.175294 7.893561 0.000005 281 O -0.604109 4.658478 10.928476 -0.552814 32.000844 0.51227985E+03 0.12135646E+05 7.909636 6.970334 0.790244 2.308202 0.997341 27.214358 70.413768 0.726975 0.355657 -1.144621 0.008364 0.016677 0.019673 0.027113 -0.044995 -0.025088 -0.057078 0.082283 0.055113 -0.102354 0.050569 0.051785 8.483714 12.027407 -0.989181 2.071768 6.885953 0.891416 6.537784 0.000001 282 O -0.783351 6.449256 13.348143 -0.583450 38.228047 0.57775992E+03 0.14137291E+05 8.981637 7.401287 0.377591 2.164654 0.997146 28.017409 74.232789 0.704026 0.355548 -1.142067 -0.025394 0.020281 -0.054694 0.063620 0.025589 -0.046725 0.014975 0.029662 0.041890 -0.058768 0.000432 0.058336 10.114830 12.207605 -1.098239 -5.174682 7.492932 -0.479777 10.643953 0.000001 283 O -0.552893 7.797626 11.631697 -0.569238 30.848557 0.48478844E+03 0.11349886E+05 7.665709 6.744070 0.815384 2.293162 0.998875 27.851611 72.110941 0.743607 0.351822 -1.145424 -0.023603 -0.020138 0.006059 0.031613 0.009331 0.090057 0.008631 -0.107232 -0.017832 -0.121106 0.047402 0.073704 8.123422 7.418178 -2.756419 1.339701 9.246679 -2.569778 7.705411 0.000004 284 O -4.033448 10.240360 10.921950 -0.557990 35.014048 0.57148371E+03 0.13939333E+05 8.460547 7.381246 0.348594 2.165944 0.996105 27.614913 72.943212 0.702395 0.357509 -1.141010 -0.020751 -0.020539 -0.012986 0.031954 0.025064 0.023784 0.016805 0.041541 -0.112750 -0.046750 -0.013065 0.059815 9.136375 10.773940 3.660709 0.356168 8.197390 -0.193892 8.437795 0.000002 285 O 8.939838 9.672504 9.003185 -0.560905 33.468743 0.50951931E+03 0.12064707E+05 8.161601 6.946066 0.826699 2.309402 0.998466 27.507681 71.363877 0.728453 0.355098 -1.144050 0.000199 -0.000602 0.005894 0.005928 -0.081154 -0.014209 -0.021140 -0.077769 0.135158 -0.115897 0.043985 0.071912 9.154135 6.221353 0.798764 -2.180091 6.352143 -0.648849 14.888908 0.000004 286 O -3.792346 7.819430 12.620448 -0.544489 34.676468 0.56466254E+03 0.13739423E+05 8.396547 7.338895 0.275209 2.145030 0.995406 27.490137 72.659009 0.703757 0.357687 -1.140224 0.013873 0.035454 0.005811 0.038513 -0.050141 -0.018222 -0.013007 0.025656 -0.127136 -0.058918 -0.014397 0.073315 9.125475 11.865899 -3.407844 0.907030 8.515276 0.471526 6.995249 0.000003 287 O -4.563270 9.258326 14.123155 -0.570514 31.062204 0.49708632E+03 0.11670978E+05 7.656136 6.808824 1.018651 2.382242 0.997880 27.128156 69.557308 0.745911 0.349739 -1.151052 0.003546 -0.000617 -0.014244 0.014692 0.054823 -0.033103 -0.002393 -0.101080 0.126192 -0.101659 0.035417 0.066241 8.138359 6.914892 -0.295111 1.224394 7.738814 2.638742 9.761371 0.000003 288 O 4.524255 7.670683 13.162141 -0.249640 32.172700 0.34977644E+03 0.75479913E+04 8.165600 5.737459 0.303226 2.211904 0.998947 23.100034 57.438300 0.804239 0.352923 -1.144419 0.007734 -0.040077 -0.140730 0.146529 0.108552 -0.015438 0.004156 0.131700 -0.184186 -0.099592 -0.058664 0.158256 10.507646 16.804966 6.545607 -1.696450 8.404780 -0.449452 6.313192 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000653 The total net atomic charge of the unit cell is 0.000003 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= 28088 The rms potential error without charges in kcal/mol is= 6.49851 The rms potential error with partial charges in kcal/mol is= 1.28683 The RRMSE value at monopole order= 0.19802 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.29458 The RRMSE value at monopole order with cloud penetration is= 0.19921 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39826 The RRMSE value at dipole order= 0.06128 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38017 The RRMSE value at dipole order with cloud penetration= 0.05850 ****************************************************** 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.