272 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.459000 0.000000 0.000000 }, { 0.000000 20.243000 0.000000 }, { 0.000000 0.000000 21.109000 }] Y 0.741891 3.665400 19.062482 1.858434 Y 11.597708 7.062378 19.712851 1.864162 Y 6.487609 16.577600 8.507982 1.858434 Y 10.090792 13.180622 9.158351 1.864162 Y 13.717109 13.786900 12.601018 1.858434 Y 2.861292 17.183878 11.950649 1.864162 Y 7.971391 6.456100 2.046518 1.858434 Y 4.368208 3.059122 1.396149 1.864162 H 10.037438 19.159999 19.350620 0.301098 H 8.046433 16.965658 16.659223 0.304047 H 9.394012 14.473745 2.176338 0.302595 H 9.801756 4.267224 20.990790 0.113295 H 7.995827 0.694335 0.232199 0.141859 H 11.552741 0.975713 19.489940 0.142643 H 9.164114 16.303712 1.177882 0.121231 H 8.464299 13.718681 19.293626 0.133747 H 8.984823 17.611410 18.489373 0.109997 H 6.503658 16.813836 14.617982 0.138512 H 8.290791 15.386704 11.331311 0.111567 H 10.059126 15.058768 14.905065 0.142076 H 9.333284 13.848236 4.494106 0.137744 H 9.064347 9.961580 5.475675 0.136871 H 8.789626 11.085067 1.627504 0.144884 H 11.651062 1.083000 8.796120 0.301098 H 13.642066 3.277342 6.104723 0.304047 H 12.294488 5.769255 12.730838 0.302595 H 11.886744 15.975776 10.436290 0.113295 H 13.692673 19.548665 10.786699 0.141859 H 10.135759 19.267287 8.935440 0.142643 H 12.524386 3.939288 11.732382 0.121231 H 13.224201 6.524319 8.739126 0.133747 H 12.703677 2.631590 7.934873 0.109997 H 0.725842 3.429164 4.063483 0.138512 H 13.397709 4.856296 0.776811 0.111566 H 11.629374 5.184232 4.350565 0.142076 H 12.355215 6.394764 15.048606 0.137744 H 12.624153 10.281420 16.030175 0.136871 H 12.898874 9.157933 12.182004 0.144884 H 4.421562 9.038500 12.312880 0.301098 H 6.412566 6.844158 15.004277 0.304047 H 5.064988 4.352245 8.378162 0.302595 H 4.657244 14.388724 10.672710 0.113295 H 6.463173 10.815835 10.322301 0.141859 H 2.906259 11.097213 12.173560 0.142643 H 5.294886 6.182212 9.376618 0.121231 H 5.994701 3.597181 12.369874 0.133747 H 5.474177 7.489910 13.174127 0.109997 H 7.955342 6.692336 17.045517 0.138512 H 6.168209 5.265204 20.332189 0.111566 H 4.399874 4.937268 16.758435 0.142076 H 5.125715 3.726736 6.060394 0.137744 H 5.394653 20.083080 5.078825 0.136871 H 5.669374 0.963567 8.926996 0.144884 H 2.807938 11.204500 1.758380 0.301098 H 0.816933 13.398842 4.449777 0.304047 H 2.164512 15.890755 18.932662 0.302595 H 2.572256 5.854276 0.118210 0.113295 H 0.766327 9.427165 20.876801 0.141859 H 4.323241 9.145787 1.619060 0.142643 H 1.934614 14.060788 19.931118 0.121231 H 1.234799 16.645819 1.815374 0.133747 H 1.755323 12.753090 2.619627 0.109997 H 13.733158 13.550664 6.491017 0.138512 H 1.061291 14.977796 9.777689 0.111567 H 2.829626 15.305732 6.203935 0.142076 H 2.103784 16.516264 16.614894 0.137744 H 1.834847 0.159920 15.633325 0.136871 H 1.560126 19.279433 19.481496 0.144884 C 12.012537 3.576938 19.686253 0.648554 C 10.854371 2.748999 20.167539 -0.012607 C 9.794527 3.350621 20.836694 -0.134156 C 8.723115 2.580982 0.166761 -0.022441 C 8.712993 1.210531 21.045673 -0.175732 C 9.772838 0.608909 20.376518 0.267813 C 10.842804 1.378548 19.937450 -0.194897 C 7.583745 3.184224 0.859136 0.684604 C 9.266773 18.542588 20.980235 0.515711 C 9.096157 17.170113 20.441956 -0.005927 C 8.999282 16.127598 0.278639 -0.138840 C 8.672508 14.880629 21.001344 0.001764 C 8.605997 14.591154 19.582819 -0.104794 C 8.752033 15.593183 18.668800 0.003785 C 8.951567 16.915051 19.105756 -0.177713 C 8.646482 15.253100 17.235498 0.477377 C 8.300912 15.961605 14.949394 0.270332 C 7.222270 16.386708 14.208468 -0.202547 C 7.229500 16.155938 12.802608 -0.008738 C 6.045308 16.651892 12.008910 0.659154 C 8.289345 15.536502 12.249553 -0.132086 C 9.353527 15.123545 12.982035 -0.016997 C 10.521814 14.342165 12.403648 0.676823 C 9.343406 15.342170 14.381562 -0.179992 C 8.556836 13.686292 0.728260 0.468347 C 9.061455 12.631632 2.900377 0.250654 C 9.224842 12.959973 4.240798 -0.211797 C 9.226288 11.959564 5.206324 0.006261 C 9.064347 10.631624 4.829739 -0.123458 C 8.899514 10.303687 3.489318 0.007083 C 8.899514 11.303691 2.524425 -0.183400 C 9.508238 12.342157 6.602895 0.578645 C 8.626239 8.931212 3.001700 0.581346 C 9.675963 16.666062 9.131753 0.648554 C 10.834129 17.494001 9.613039 -0.012607 C 11.893973 16.892379 10.282194 -0.134156 C 12.965385 17.662017 10.721261 -0.022441 C 12.975507 19.032469 10.491173 -0.175732 C 11.915662 19.634091 9.822018 0.267813 C 10.845696 18.864452 9.382950 -0.194897 C 14.104754 17.058776 11.413636 0.684604 C 12.421727 1.700412 10.425735 0.515711 C 12.592343 3.072887 9.887456 -0.005927 C 12.689218 4.115402 10.833139 -0.138840 C 13.015992 5.362371 10.446844 0.001764 C 13.082503 5.651846 9.028319 -0.104794 C 12.936467 4.649817 8.114300 0.003785 C 12.736933 3.327949 8.551256 -0.177713 C 13.042018 4.989899 6.680999 0.477377 C 13.387588 4.281394 4.394894 0.270331 C 0.007229 3.856292 3.653968 -0.202547 C 0.000000 4.087062 2.248108 -0.008738 C 1.184192 3.591108 1.454410 0.659154 C 13.399155 4.706498 1.695053 -0.132086 C 12.334973 5.119455 2.427535 -0.016997 C 11.166686 5.900834 1.849148 0.676823 C 12.345094 4.900830 3.827062 -0.179992 C 13.131664 6.556708 11.282761 0.468347 C 12.627045 7.611368 13.454877 0.250654 C 12.463658 7.283027 14.795298 -0.211797 C 12.462212 8.283436 15.760824 0.006261 C 12.624153 9.611376 15.384239 -0.123458 C 12.788985 9.939313 14.043818 0.007083 C 12.788985 8.939309 13.078925 -0.183400 C 12.180262 7.900843 17.157395 0.578645 C 13.062261 11.311788 13.556200 0.581346 C 2.446463 13.698438 11.977247 0.648554 C 3.604629 12.870499 11.495961 -0.012607 C 4.664473 13.472121 10.826806 -0.134156 C 5.735885 12.702482 10.387739 -0.022441 C 5.746007 11.332031 10.617827 -0.175732 C 4.686162 10.730409 11.286982 0.267813 C 3.616196 11.500048 11.726049 -0.194897 C 6.875254 13.305724 9.695364 0.684604 C 5.192227 8.421088 10.683265 0.515711 C 5.362843 7.048613 11.221544 -0.005927 C 5.459718 6.006098 10.275861 -0.138840 C 5.786492 4.759129 10.662156 0.001764 C 5.853003 4.469654 12.080681 -0.104794 C 5.706967 5.471683 12.994700 0.003785 C 5.507433 6.793551 12.557744 -0.177713 C 5.812518 5.131600 14.428001 0.477377 C 6.158088 5.840105 16.714106 0.270331 C 7.236729 6.265208 17.455032 -0.202547 C 7.229500 6.034438 18.860892 -0.008738 C 8.413692 6.530392 19.654590 0.659154 C 6.169655 5.415003 19.413947 -0.132086 C 5.105473 5.002045 18.681465 -0.016997 C 3.937186 4.220665 19.259852 0.676823 C 5.115594 5.220670 17.281938 -0.179992 C 5.902164 3.564792 9.826239 0.468347 C 5.397545 2.510132 7.654123 0.250654 C 5.234158 2.838473 6.313702 -0.211797 C 5.232712 1.838064 5.348176 0.006261 C 5.394653 0.510124 5.724761 -0.123458 C 5.559485 0.182187 7.065182 0.007083 C 5.559485 1.182191 8.030075 -0.183400 C 4.950762 2.220657 3.951605 0.578645 C 5.832761 19.052712 7.552800 0.581346 C 4.783037 6.544562 1.422747 0.648554 C 3.624871 7.372501 0.941461 -0.012607 C 2.565027 6.770879 0.272306 -0.134156 C 1.493615 7.540517 20.942239 -0.022441 C 1.483493 8.910969 0.063327 -0.175732 C 2.543338 9.512591 0.732482 0.267813 C 3.613304 8.742952 1.171549 -0.194897 C 0.354245 6.937276 20.249864 0.684604 C 2.037273 11.821912 0.128765 0.515711 C 1.866657 13.194387 0.667044 -0.005927 C 1.769782 14.236902 20.830361 -0.138840 C 1.443008 15.483871 0.107656 0.001764 C 1.376497 15.773346 1.526181 -0.104794 C 1.522533 14.771317 2.440200 0.003785 C 1.722067 13.449449 2.003244 -0.177713 C 1.416982 15.111399 3.873501 0.477377 C 1.071412 14.402894 6.159606 0.270331 C -0.007230 13.977791 6.900532 -0.202547 C 0.000000 14.208562 8.306392 -0.008738 C 13.274808 13.712608 9.100090 0.659154 C 1.059845 14.827998 8.859447 -0.132086 C 2.124027 15.240955 8.126965 -0.016997 C 3.292314 16.022334 8.705352 0.676823 C 2.113906 15.022330 6.727438 -0.179992 C 1.327336 16.678208 20.380740 0.468347 C 1.831955 17.732868 18.208623 0.250654 C 1.995342 17.404527 16.868202 -0.211797 C 1.996788 18.404936 15.902676 0.006261 C 1.834847 19.732876 16.279261 -0.123458 C 1.670014 20.060813 17.619682 0.007083 C 1.670014 19.060809 18.584575 -0.183400 C 2.278738 18.022343 14.506105 0.578645 C 1.396739 1.190288 18.107300 0.581346 N 9.739582 19.441377 20.106322 -0.456802 N 8.289345 16.194400 16.365808 -0.429049 N 9.044104 13.728803 1.927252 -0.390627 N 11.948918 0.801623 9.551823 -0.456802 N 13.399155 4.048600 5.811308 -0.429049 N 12.644395 6.514197 12.481752 -0.390627 N 4.719418 9.319877 11.557177 -0.456802 N 6.169655 6.072900 15.297692 -0.429049 N 5.414895 3.607303 8.627248 -0.390627 N 2.510082 10.923123 1.002678 -0.456802 N 1.059845 14.170100 4.743192 -0.429049 N 1.814604 16.635697 19.181748 -0.390627 O 13.082503 2.959527 19.397060 -0.617835 O 11.863609 4.846174 19.625037 -0.640620 O 7.731227 4.325929 1.369974 -0.669263 O 6.500766 2.566812 0.878134 -0.620972 O 8.976147 18.858379 0.964681 -0.467053 O 4.992693 16.844200 12.616849 -0.607962 O 6.224599 16.732864 10.752925 -0.648998 O 10.341077 13.785483 11.274317 -0.669331 O 11.588888 14.346214 13.045362 -0.609437 O 8.976147 14.081031 16.889311 -0.487614 O 9.801756 11.489927 7.483140 -0.597729 O 9.359311 13.585077 6.955415 -0.634235 O 8.248859 8.016228 3.837616 -0.624244 O 8.756370 8.672101 1.766823 -0.590371 O 7.723998 12.708555 0.377851 -0.514750 O 8.605997 17.283473 8.842560 -0.617835 O 9.824890 15.396826 9.070537 -0.640620 O 13.957273 15.917071 11.924474 -0.669263 O 0.728734 17.676188 11.432634 -0.620972 O 12.712353 1.384621 11.519181 -0.467053 O 2.236807 3.398800 2.062349 -0.607962 O 1.004900 3.510136 0.198425 -0.648998 O 11.347423 6.457517 0.719817 -0.669331 O 10.099611 5.896786 2.490862 -0.609437 O 12.712353 6.161969 6.334811 -0.487614 O 11.886744 8.753073 18.037641 -0.597729 O 12.329189 6.657923 17.509916 -0.634235 O 13.439640 12.226772 14.392116 -0.624244 O 12.932130 11.570899 12.321323 -0.590371 O 13.964502 7.534445 10.932351 -0.514750 O 1.376497 13.081027 12.266440 -0.617835 O 2.595390 14.967674 12.038463 -0.640620 O 6.727773 14.447429 9.184526 -0.669263 O 7.958234 12.688312 9.676366 -0.620972 O 5.482853 8.736879 9.589819 -0.467053 O 9.466307 6.722700 19.046651 -0.607962 O 8.234400 6.611364 20.910575 -0.648998 O 4.117923 3.663983 20.389183 -0.669331 O 2.870111 4.224714 18.618138 -0.609437 O 5.482853 3.959531 14.774189 -0.487614 O 4.657244 1.368427 3.071360 -0.597729 O 5.099689 3.463577 3.599085 -0.634235 O 6.210140 18.137728 6.716884 -0.624244 O 5.702630 18.793601 8.787677 -0.590371 O 6.735002 2.587055 10.176649 -0.514750 O 5.853003 7.161973 1.711940 -0.617835 O 4.634109 5.275326 1.483963 -0.640620 O 0.501727 5.795571 19.739026 -0.669263 O 13.730266 7.554688 20.230866 -0.620972 O 1.746647 11.506121 20.144319 -0.467053 O 12.222193 13.520300 8.492151 -0.607962 O 13.454099 13.631636 10.356075 -0.648998 O 3.111577 16.579017 9.834683 -0.669331 O 4.359388 16.018286 8.063638 -0.609437 O 1.746647 16.283469 4.219689 -0.487614 O 2.572256 18.874573 13.625859 -0.597729 O 2.129811 16.779423 14.153584 -0.634235 O 1.019359 2.105272 17.271384 -0.624244 O 1.526870 1.449399 19.342177 -0.590371 O 0.494498 17.655945 20.731149 -0.514750 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 Y 0.741891 3.665400 19.062482 1.858434 185.996165 0.39463491E+04 0.14974987E+06 24.816326 19.435441 0.165617 1.792376 0.999952 69.788105 201.017207 0.449687 0.358942 -1.187736 -0.024197 0.051351 -0.052431 0.077275 0.012319 0.062547 -0.197130 -0.069928 0.477557 -0.190607 -0.094178 0.284785 31.578009 37.467880 -0.612375 -4.040438 33.543658 9.863757 23.722489 0.000009 2 Y 11.597708 7.062378 19.712851 1.864162 181.891479 0.38160949E+04 0.14361422E+06 24.424898 19.084111 0.179409 1.799879 0.999928 69.293212 198.844768 0.454749 0.357895 -1.188463 -0.016053 0.052995 0.048864 0.073850 -0.069905 0.012879 0.180157 -0.299730 -0.207088 -0.190438 -0.095418 0.285856 31.186935 36.979597 3.900284 -0.933013 22.943091 -9.383175 33.638118 0.000009 3 Y 6.487609 16.577600 8.507982 1.858434 185.996173 0.39463497E+04 0.14974990E+06 24.816327 19.435443 0.165617 1.792376 0.999952 69.788106 201.017211 0.449687 0.358942 -1.187736 0.024197 -0.051351 -0.052431 0.077275 0.012319 -0.062547 0.197130 -0.069928 0.477557 -0.190607 -0.094178 0.284785 31.578009 37.467879 -0.612378 4.040433 33.543662 -9.863757 23.722487 0.000007 4 Y 10.090792 13.180622 9.158351 1.864162 181.891491 0.38160957E+04 0.14361426E+06 24.424899 19.084113 0.179408 1.799879 0.999928 69.293215 198.844779 0.454749 0.357895 -1.188463 0.016053 -0.052995 0.048864 0.073850 -0.069905 -0.012879 -0.180157 -0.299730 -0.207088 -0.190438 -0.095418 0.285856 31.186934 36.979603 3.900282 0.933009 22.943087 9.383171 33.638112 0.000008 5 Y 13.717109 13.786900 12.601018 1.858434 185.996156 0.39463495E+04 0.14974989E+06 24.816326 19.435443 0.165617 1.792376 0.999952 69.788104 201.017205 0.449687 0.358942 -1.187736 0.024197 0.051351 0.052431 0.077275 -0.012319 0.062547 0.197130 -0.069928 0.477557 -0.190607 -0.094178 0.284785 31.578007 37.467874 0.612380 -4.040433 33.543660 -9.863757 23.722487 0.000008 6 Y 2.861292 17.183878 11.950649 1.864162 181.891501 0.38160954E+04 0.14361425E+06 24.424900 19.084112 0.179409 1.799879 0.999928 69.293216 198.844784 0.454749 0.357895 -1.188463 0.016053 0.052995 -0.048864 0.073850 0.069905 0.012879 -0.180157 -0.299730 -0.207088 -0.190438 -0.095418 0.285856 31.186938 36.979601 -3.900283 -0.933014 22.943092 9.383176 33.638121 0.000008 7 Y 7.971391 6.456100 2.046518 1.858434 185.996173 0.39463491E+04 0.14974987E+06 24.816327 19.435441 0.165617 1.792376 0.999952 69.788104 201.017205 0.449687 0.358942 -1.187736 -0.024197 -0.051351 0.052431 0.077275 -0.012319 -0.062547 -0.197130 -0.069928 0.477557 -0.190607 -0.094178 0.284785 31.578011 37.467885 0.612374 4.040438 33.543661 9.863756 23.722489 0.000009 8 Y 4.368208 3.059122 1.396149 1.864162 181.891484 0.38160954E+04 0.14361425E+06 24.424899 19.084113 0.179408 1.799879 0.999928 69.293213 198.844773 0.454749 0.357895 -1.188463 -0.016053 -0.052995 -0.048864 0.073850 0.069905 -0.012879 0.180157 -0.299730 -0.207088 -0.190438 -0.095418 0.285856 31.186934 36.979601 -3.900283 0.933010 22.943089 -9.383171 33.638113 0.000009 9 H 10.037438 19.159999 19.350620 0.301098 0.619003 0.39364866E+01 0.32284717E+02 1.200199 1.161104 -1.038415 2.495235 0.999933 2.408459 6.111721 0.581504 1.284296 -0.710102 0.015478 -0.007490 -0.031641 0.036011 0.003456 -0.016360 0.001591 -0.018259 0.037893 -0.023514 0.003364 0.020150 1.220370 1.050933 0.025758 -0.112392 1.312001 0.185739 1.298175 -0.000000 10 H 8.046433 16.965658 16.659223 0.304047 0.613132 0.38863166E+01 0.31721949E+02 1.186781 1.149787 -1.033492 2.503107 0.999907 2.365571 5.958347 0.588243 1.275639 -0.712409 -0.011282 0.033849 0.007786 0.036519 -0.013882 0.001538 0.001527 -0.036159 0.012304 -0.024975 0.004177 0.020798 1.202750 1.013087 -0.103171 0.013589 1.304645 0.173940 1.290518 -0.000000 11 H 9.394012 14.473745 2.176338 0.302595 0.581739 0.36523409E+01 0.29413211E+02 1.153216 1.119435 -1.055467 2.494019 0.999917 2.360331 5.944953 0.591122 1.286642 -0.709423 0.012510 0.030762 0.014637 0.036291 0.011493 0.010011 0.003509 -0.019187 0.014387 -0.019870 0.002334 0.017537 1.168169 1.007261 0.126727 0.067982 1.351516 -0.045574 1.145731 0.000000 12 H 9.801756 4.267224 20.990790 0.113295 0.947730 0.69444236E+01 0.67434521E+02 1.727734 1.642640 -1.523757 2.154087 0.991980 4.041813 12.189393 0.432893 1.457067 -0.669717 -0.000075 0.034964 0.005607 0.035411 -0.000236 0.001858 0.002341 -0.008978 -0.019575 -0.007461 -0.000664 0.008126 1.781594 1.629117 0.028488 -0.025674 2.297832 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0.76224191E+02 1.644432 1.565778 -1.052212 2.394715 0.998009 3.189380 8.372254 0.547714 1.161383 -0.738596 0.002518 0.035153 0.012143 0.037277 0.002535 0.001618 -0.003989 -0.024602 -0.011942 -0.011180 -0.004126 0.015306 1.671433 1.315487 0.092374 0.061291 1.992089 0.214989 1.706724 0.000001 22 H 9.064347 9.961580 5.475675 0.136871 1.187987 0.89255566E+01 0.89229941E+02 1.800222 1.709712 -1.099259 2.376086 0.997006 3.343892 9.166745 0.498872 1.228123 -0.722889 -0.000072 -0.030732 0.028357 0.041816 -0.002608 -0.002554 -0.008751 -0.016223 0.013350 -0.011935 -0.002016 0.013950 1.822125 1.412683 0.028574 0.039728 2.025906 -0.289520 2.027786 -0.000000 23 H 8.789626 11.085067 1.627504 0.144884 1.119855 0.83231896E+01 0.82290783E+02 1.753836 1.664887 -1.381078 2.239411 0.995067 3.495355 9.729791 0.496059 1.248853 -0.715289 -0.005587 -0.011554 -0.037581 0.039712 0.008025 -0.002968 0.004288 -0.000662 0.028956 -0.013967 0.003074 0.010892 1.792475 1.372553 0.008084 0.123047 1.800353 0.099044 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1.640292 1.557478 -1.054309 2.373645 0.997188 3.338814 8.786838 0.553420 1.148504 -0.740171 -0.000905 -0.026499 -0.024196 0.035895 0.002585 -0.002039 0.009870 -0.015252 0.013028 -0.011448 -0.003346 0.014793 1.674057 1.275764 0.106479 -0.067034 1.900636 0.167010 1.845769 -0.000000 33 H 0.725842 3.429164 4.063483 0.138512 1.066692 0.76943144E+01 0.73760111E+02 1.639307 1.557977 -0.980358 2.427763 0.998750 3.179188 8.400087 0.540096 1.182997 -0.733235 0.030216 -0.014869 0.015664 0.037141 -0.008098 0.006516 -0.004867 0.004906 0.012051 -0.010470 -0.002989 0.013459 1.667049 1.931452 -0.335870 0.155729 1.441574 -0.156957 1.628121 -0.000000 34 H 13.397709 4.856296 0.776811 0.111566 0.953620 0.69567934E+01 0.67533322E+02 1.731164 1.640768 -1.493106 2.166813 0.992129 4.028336 12.116694 0.434791 1.451163 -0.670907 -0.000048 0.005402 -0.032380 0.032828 0.001534 0.000228 -0.002377 0.004172 0.020198 -0.006371 -0.000809 0.007180 1.787062 1.624421 -0.029891 -0.000757 1.407348 -0.136676 2.329416 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3.292314 16.022334 8.705352 0.676823 22.668477 0.23754835E+03 0.48627269E+04 7.492470 5.550075 -0.176991 2.019516 0.998899 21.439097 59.940113 0.615320 0.486269 -1.010856 0.057347 0.053896 0.026089 0.082910 -0.046596 0.005547 -0.072520 -0.108034 0.022341 -0.082133 -0.032153 0.114286 9.028122 12.356422 2.512179 0.542231 5.881729 1.976332 8.846213 -0.000000 191 C 2.113906 15.022330 6.727438 -0.179992 35.709039 0.44448474E+03 0.10544939E+05 9.544215 7.111961 -0.124969 1.929827 0.999350 30.119755 87.990254 0.605014 0.426730 -1.053991 0.011003 0.031287 0.026926 0.042719 -0.037615 -0.036556 -0.011601 -0.032335 -0.047673 -0.062712 0.011683 0.051029 11.488059 10.649659 2.831668 2.493027 6.180278 2.296287 17.634240 0.000001 192 C 1.327336 16.678208 20.380740 0.468347 30.315955 0.29205216E+03 0.62189666E+04 8.820155 5.913861 0.059781 2.064585 0.999732 22.839024 62.582163 0.640524 0.449069 -1.043824 0.000416 0.053250 -0.031268 0.061753 0.049530 0.032191 0.014722 0.011816 0.017892 -0.055022 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O 5.853003 7.161973 1.711940 -0.617835 37.933375 0.51460456E+03 0.12204685E+05 8.903710 6.938876 0.430361 2.192417 0.996208 27.550589 71.327623 0.736067 0.350862 -1.148497 -0.066792 0.025954 -0.019035 0.074142 0.047420 -0.019411 0.012650 0.051314 0.082382 -0.072037 0.025188 0.046849 10.842307 18.791630 1.991998 2.590032 7.614844 0.934546 6.120447 0.000000 259 O 4.634109 5.275326 1.483963 -0.640620 43.799505 0.66914321E+03 0.17010002E+05 9.916942 8.096817 -0.006483 2.030120 0.995088 29.318151 79.547121 0.655813 0.367401 -1.131117 0.002089 0.074713 0.017087 0.076671 0.013357 -0.035947 0.003477 -0.080225 0.204905 -0.084910 0.008056 0.076854 11.345622 8.644005 -0.090314 0.104783 18.209121 -1.959866 7.183740 0.000001 260 O 0.501727 5.795571 19.739026 -0.669263 40.051338 0.60890601E+03 0.15096851E+05 9.242710 7.626127 0.313681 2.130313 0.996482 29.028484 77.429247 0.689733 0.358170 -1.139928 -0.005529 0.082365 0.036372 0.090208 -0.003725 -0.035390 -0.017573 -0.091208 0.164267 -0.082777 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0.12128857E+05 8.676038 6.929653 0.331493 2.162732 0.996473 27.398183 71.018734 0.734686 0.351819 -1.147142 -0.069284 0.000144 -0.016209 0.071155 -0.044797 -0.028242 -0.046703 0.000939 -0.031434 -0.080502 0.025834 0.054668 10.346201 17.505576 2.464393 -1.448570 6.402955 -0.338249 7.130073 0.000001 267 O 1.746647 16.283469 4.219689 -0.487614 23.376431 0.36036810E+03 0.78157141E+04 6.262293 5.712992 0.833891 2.325473 0.999409 25.945139 64.162536 0.831518 0.339635 -1.158269 -0.004002 -0.027569 -0.003591 0.028089 0.002188 0.055521 0.015480 -0.013640 -0.261849 -0.109667 0.046640 0.063027 6.472264 4.309925 1.119680 0.490174 7.957079 1.232628 7.149788 -0.000001 268 O 2.572256 18.874573 13.625859 -0.597729 26.256203 0.39941304E+03 0.88811853E+04 6.769049 5.974103 0.843541 2.319188 0.998916 26.892523 67.166251 0.822059 0.335085 -1.163099 -0.035056 0.029901 0.057002 0.073296 -0.007910 -0.008237 -0.069158 0.079105 0.026322 -0.092573 0.035891 0.056682 7.311055 5.202021 0.396347 -1.208629 6.797464 -0.670973 9.933680 -0.000000 269 O 2.129811 16.779423 14.153584 -0.634235 35.724457 0.53667081E+03 0.12855122E+05 8.549244 7.053523 0.421674 2.161855 0.997825 28.484731 73.977874 0.735533 0.347645 -1.151790 -0.019303 0.003883 0.053461 0.056971 -0.015839 0.028245 0.054542 -0.037812 -0.202029 -0.097595 0.023525 0.074070 10.291674 6.214191 0.045384 -0.384148 11.890066 5.687142 12.770766 -0.000001 270 O 1.019359 2.105272 17.271384 -0.624244 27.393376 0.42646696E+03 0.96333134E+04 6.959971 6.171103 0.829578 2.303775 0.998793 27.486878 69.051038 0.809738 0.334866 -1.164023 0.028098 -0.057456 -0.044298 0.077801 -0.014360 -0.001895 -0.073900 0.005150 -0.123194 -0.091938 0.021416 0.070523 7.479776 5.443405 -1.401478 0.437576 10.026237 -0.549217 6.969686 -0.000001 271 O 1.526870 1.449399 19.342177 -0.590371 33.104786 0.49244220E+03 0.11548073E+05 8.119661 6.768464 0.506927 2.208468 0.997752 27.491784 70.711732 0.748679 0.348864 -1.150453 0.008663 -0.066909 0.001125 0.067477 0.039083 -0.019802 0.026726 0.092919 0.135717 -0.090844 0.033684 0.057160 9.588604 5.838175 -0.325848 0.058815 11.418038 4.944093 11.509600 -0.000001 272 O 0.494498 17.655945 20.731149 -0.514750 25.882183 0.40589592E+03 0.90526775E+04 6.719479 6.062440 0.773761 2.290483 0.999231 26.757968 66.712997 0.808783 0.339556 -1.160411 0.014113 -0.000719 -0.029352 0.032576 -0.044329 0.004227 0.057179 0.003575 -0.270083 -0.113674 0.016302 0.097372 7.046637 6.471702 -2.390959 -0.824181 8.715145 -0.416749 5.953062 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000042 The total net atomic charge of the unit cell is -0.000001 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= 493792 The rms potential error without charges in kcal/mol is= 6.93122 The rms potential error with partial charges in kcal/mol is= 0.95696 The RRMSE value at monopole order= 0.13806 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.95857 The RRMSE value at monopole order with cloud penetration is= 0.13830 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.46317 The RRMSE value at dipole order= 0.06682 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45051 The RRMSE value at dipole order with cloud penetration= 0.06500 ****************************************************** 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.