200 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.857400 0.000000 0.000000 }, { -7.036411 13.085536 0.000000 }, { -5.868079 -5.372729 15.268867 }] Zn -4.643665 1.490338 9.751004 0.947231 Zn 4.918335 12.185349 0.318050 0.811264 Zn -4.898018 1.642366 13.152297 0.946712 Zn -1.959897 7.416356 7.316383 0.810587 Zn 6.596575 6.222469 5.517863 0.947231 Zn -2.965425 -4.472542 14.950817 0.811254 Zn 6.850928 6.070441 2.116570 0.946712 Zn 3.912807 0.296451 7.952484 0.810587 H 8.785443 3.064341 6.032729 0.116992 H 9.176492 2.411476 2.097942 0.131169 H 11.122846 0.083123 4.713499 0.134010 H 8.194595 -2.160923 13.441184 0.121999 H 1.271990 4.042083 14.659639 0.129838 H 6.287149 9.150254 0.685572 0.102183 H -1.021911 3.438194 14.096218 0.111322 H -0.651675 4.854381 13.511420 0.122653 H -2.849810 5.500391 13.557227 0.116992 H -3.226057 4.077140 14.084003 0.103723 H 1.781961 11.846474 -0.015269 0.104670 H -4.998117 5.477261 14.433660 0.125641 H 2.796310 10.945404 2.177340 0.085927 H 2.456783 9.484221 2.644568 0.110702 H 3.769163 8.570185 0.842841 0.117666 H 4.688281 9.564190 1.647511 0.122661 H 3.032791 6.502590 1.601704 0.118203 H 2.272591 6.537819 5.536491 0.130215 H -0.699876 7.149348 2.920934 0.133934 H 7.699815 -1.865209 9.462117 0.120884 H -5.452229 8.061017 8.243661 0.129011 H -5.281299 7.184517 6.948861 0.100876 H -4.897716 5.754684 8.807082 0.113019 H -3.825762 6.751469 9.391880 0.122617 H -2.215765 5.121427 9.346073 0.117537 H -3.291093 4.116002 8.819298 0.103812 H -0.772982 4.493531 7.649702 0.105656 H -1.218707 3.218366 8.469641 0.127030 H -2.046989 4.960161 5.457093 0.084904 H -3.173115 3.969114 4.989866 0.111020 H -4.599681 4.692102 6.791592 0.117925 H -4.159511 5.972363 5.986923 0.123373 H -6.832533 4.648466 9.236138 0.116993 H -7.223582 5.301331 13.170925 0.131168 H -9.169936 7.629684 10.555368 0.134010 H -6.241685 9.873730 1.827683 0.121999 H 0.680920 3.670724 0.609228 0.129833 H -4.334239 -1.437447 14.583295 0.102191 H 2.974821 4.274613 1.172649 0.111325 H 2.604585 2.858426 1.757447 0.122655 H 4.802720 2.212416 1.711640 0.116991 H 5.178967 3.635667 1.184864 0.103722 H 6.039028 1.239062 0.015269 0.104670 H 6.951027 2.235546 0.835207 0.125641 H -0.843400 -3.232597 13.091527 0.085926 H -0.503873 -1.771414 12.624299 0.110702 H -1.816253 -0.857378 14.426026 0.117666 H -2.735371 -1.851383 13.621356 0.122660 H -1.079881 1.210217 13.667163 0.118204 H -0.319681 1.174988 9.732376 0.130215 H 2.652786 0.563459 12.347933 0.133933 H -5.746905 9.578016 5.806750 0.120884 H 7.405139 -0.348210 7.025206 0.129020 H 7.234209 0.528290 8.320006 0.100876 H 6.850626 1.958123 6.461785 0.113023 H 5.778672 0.961338 5.876987 0.122622 H 4.168675 2.591380 5.922794 0.117540 H 5.244003 3.596805 6.449569 0.103814 H 2.725892 3.219276 7.619165 0.105657 H 3.171617 4.494441 6.799226 0.127032 H 3.999899 2.752646 9.811774 0.084904 H 5.126025 3.743693 10.279001 0.111019 H 6.552591 3.020705 8.477275 0.117926 H 6.112421 1.740444 9.281944 0.123375 H -0.830940 8.158321 11.451650 0.115540 H 2.783850 -0.445514 3.817217 0.115539 C -4.515824 1.139711 7.043528 0.561154 C 10.004610 1.506275 5.611309 -0.012886 C 9.159773 2.581314 5.330361 -0.134738 C 8.869543 2.937705 4.038615 -0.037981 C 9.392955 2.191525 2.975902 -0.115119 C 10.242329 1.115550 3.244634 -0.010924 C 10.546285 0.791803 4.544015 -0.103877 C 7.986709 4.113599 3.775991 0.618009 C 10.816233 0.360504 2.091835 0.554969 C 7.200788 -3.671504 12.631934 -0.003064 C 7.871833 -2.497263 12.638041 -0.099591 C 7.026328 -4.488974 13.917572 0.570145 C 0.523465 4.363368 15.189469 -0.043952 C -0.778866 4.347874 14.329832 -0.153260 C -3.025207 4.985400 14.358843 -0.135538 C -4.224224 5.543968 15.013877 -0.028229 C 2.625260 10.042421 1.868909 -0.036004 C 3.896789 9.499121 1.088670 -0.162328 C 0.600708 6.961641 0.590905 0.561479 C 1.083144 6.838468 2.023125 -0.013624 C 2.430089 6.603520 2.304072 -0.137578 C 2.881431 6.516691 3.595818 -0.036008 C 1.976355 6.624296 4.658531 -0.114142 C 0.626437 6.862797 4.389799 -0.011204 C 0.197345 6.977175 3.090419 -0.103433 C 4.335197 6.296041 3.858443 0.616783 C -0.310361 7.010674 5.542599 0.556431 C 6.840048 -3.455900 10.271367 -0.004228 C 7.556447 -2.308766 10.265259 -0.097103 C -0.833722 9.088828 8.985728 0.570131 C -4.814762 7.553917 7.713832 -0.039560 C -4.211627 6.399564 8.573469 -0.157516 C -2.586272 4.723047 8.544458 -0.136245 C -1.526469 3.931557 7.889424 -0.031082 C -2.761274 4.381862 5.765524 -0.035006 C -3.841971 5.244448 6.545763 -0.163848 C 6.468734 6.573096 8.225339 0.561158 C -8.051700 6.206532 9.657558 -0.012888 C -7.206863 5.131493 9.938506 -0.134737 C -6.916633 4.775102 11.230252 -0.037980 C -7.440045 5.521282 12.292965 -0.115119 C -8.289419 6.597257 12.024233 -0.010924 C -8.593375 6.921004 10.724852 -0.103876 C -6.033799 3.599208 11.492876 0.618008 C -8.863323 7.352303 13.177032 0.554964 C -5.247878 11.384311 2.636933 -0.003063 C -5.918923 10.210070 2.630826 -0.099591 C -5.073418 12.201781 1.351295 0.570142 C 1.429445 3.349439 0.079398 -0.043950 C 2.731776 3.364933 0.939035 -0.153268 C 4.978117 2.727407 0.910024 -0.135538 C 6.177134 2.168839 0.254990 -0.028229 C -0.672350 -2.329614 13.399958 -0.036004 C -1.943879 -1.786314 14.180197 -0.162328 C 1.352202 0.751166 14.677962 0.561482 C 0.869766 0.874339 13.245742 -0.013625 C -0.477179 1.109287 12.964795 -0.137577 C -0.928521 1.196116 11.673049 -0.036007 C -0.023445 1.088511 10.610336 -0.114142 C 1.326473 0.850010 10.879068 -0.011204 C 1.755565 0.735632 12.178448 -0.103433 C -2.382287 1.416766 11.410424 0.616783 C 2.263271 0.702133 9.726268 0.556429 C -4.887138 11.168707 4.997500 -0.004232 C -5.603537 10.021573 5.003608 -0.097101 C 2.786632 -1.376021 6.283139 0.570134 C 6.767672 0.158890 7.555035 -0.039563 C 6.164537 1.313243 6.695398 -0.157536 C 4.539182 2.989760 6.724409 -0.136248 C 3.479379 3.781250 7.379443 -0.031080 C 4.714184 3.330945 9.503343 -0.035005 C 5.794881 2.468359 8.723104 -0.163846 C -6.015474 -0.516080 11.451650 0.625433 C 8.090329 -1.773600 11.451650 -0.033543 C -0.353860 8.956539 11.451650 -0.100842 C 7.968384 8.228887 3.817217 0.625433 C -6.137419 9.486407 3.817217 -0.033544 C 2.306770 -1.243732 3.817217 -0.100841 N -1.813812 4.959341 15.154350 -0.066312 N -3.182938 5.777630 7.748950 -0.064515 N 3.766722 2.753466 0.114517 -0.066313 N 5.135848 1.935177 7.519917 -0.064507 O -3.740717 0.232444 7.293938 -0.437011 O -5.084481 1.872084 7.926069 -0.557848 O 7.377891 4.592920 4.771521 -0.593686 O 7.931638 4.542560 2.620138 -0.523738 O 11.762183 -0.433977 2.285749 -0.491749 O 10.355805 0.557548 0.940562 -0.509686 O -5.714475 -0.026432 10.327862 -0.563694 O 7.640764 -4.168897 14.926844 -0.405119 O -0.799675 7.619271 13.809163 -0.504426 O 6.649217 11.084588 0.364926 -0.272992 O 1.470136 10.036624 1.007745 -0.220585 O -0.565449 7.214631 0.340496 -0.437018 O -4.353026 1.434919 14.977232 -0.556964 O 5.045688 5.986832 2.862913 -0.593333 O 4.739084 6.450695 5.014296 -0.523769 O -1.458092 7.467549 5.348684 -0.492629 O 0.081243 6.698478 6.693871 -0.509984 O -5.726770 -0.019080 12.575439 -0.563270 O -0.842813 9.781572 7.976456 -0.404440 O -1.320515 7.930560 9.094137 -0.505091 O -3.749123 8.419500 7.269508 -0.273969 O -2.219316 3.361752 6.626688 -0.219761 O 5.693627 7.480363 7.974929 -0.437015 O 7.037391 5.840723 7.342798 -0.557851 O -5.424981 3.119887 10.497346 -0.593686 O -5.978728 3.170247 12.648729 -0.523738 O -9.809273 8.146784 12.983118 -0.491746 O -8.402895 7.155259 14.328305 -0.509674 O 7.667385 7.739239 4.941005 -0.563694 O -5.687854 11.881704 0.342023 -0.405112 O 2.752585 0.093536 1.459704 -0.504418 O -4.696307 -3.371781 14.903941 -0.272984 O 0.482774 -2.323817 14.261122 -0.220584 O 2.518359 0.498176 14.928371 -0.437020 O 6.305936 6.277888 0.291635 -0.556962 O -3.092778 1.725975 12.405954 -0.593334 O -2.786174 1.262112 10.254571 -0.523768 O 3.411002 0.245258 9.920183 -0.492623 O 1.871667 1.014329 8.574996 -0.509983 O 7.679680 7.731887 2.693428 -0.563269 O 2.795723 -2.068765 7.292411 -0.404440 O 3.273425 -0.217753 6.174730 -0.505100 O 5.702033 -0.706693 7.999359 -0.273986 O 4.172226 4.351055 8.642179 -0.219751 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 -4.643665 1.490338 9.751004 0.947231 92.619949 0.17816272E+04 0.56137331E+05 16.965809 14.024659 0.072483 1.896142 0.998911 45.359705 124.186536 0.469540 0.413999 -1.131404 -0.008914 0.004406 -0.048540 0.049548 -0.012314 0.003820 0.002476 -0.024691 -0.263217 -0.087919 0.026608 0.061311 20.042081 18.562089 1.198489 2.729473 17.225015 -2.488678 24.339139 0.002295 2 Zn 4.918335 12.185349 0.318050 0.811264 91.003461 0.20855269E+04 0.68031992E+05 16.596836 14.905589 0.356943 1.960351 0.996998 47.731282 130.943478 0.469997 0.399497 -1.146902 0.037054 0.090363 0.015710 0.098920 -0.011278 0.028027 -0.000728 0.054641 0.090401 -0.044984 -0.006196 0.051180 18.762978 15.481268 0.112484 -5.577090 23.090602 1.243901 17.717064 0.118587 3 Zn -4.898018 1.642366 13.152297 0.946712 92.644709 0.17825753E+04 0.56175075E+05 16.969091 14.028914 0.070184 1.895428 0.998907 45.370024 124.226371 0.469439 0.414030 -1.131375 0.008404 -0.005692 0.048897 0.049939 0.003570 -0.000596 -0.004074 0.034494 -0.264633 -0.088356 0.026632 0.061725 20.043984 16.528562 0.103397 3.481627 19.266156 -1.224598 24.337233 0.002289 4 Zn -1.959897 7.416356 7.316383 0.810587 91.100427 0.20884585E+04 0.68155211E+05 16.611290 14.918169 0.352282 1.958742 0.997006 47.762143 131.077665 0.469674 0.399610 -1.146760 0.061897 0.075423 -0.016494 0.098954 -0.028601 0.014011 -0.023665 -0.010557 0.089680 -0.044340 -0.006077 0.050417 18.779249 21.307621 3.238300 -3.740037 17.294568 4.327925 17.735558 0.118519 5 Zn 6.596575 6.222469 5.517863 0.947231 92.619995 0.17816278E+04 0.56137356E+05 16.965818 14.024663 0.072481 1.896141 0.998911 45.359711 124.186581 0.469539 0.413999 -1.131404 0.008914 -0.004406 0.048540 0.049548 -0.012314 0.003821 0.002475 -0.024690 -0.263216 -0.087919 0.026608 0.061311 20.042096 18.562102 1.198486 2.729482 17.225014 -2.488679 24.339171 0.002293 6 Zn -2.965425 -4.472542 14.950817 0.811254 91.003410 0.20855259E+04 0.68031918E+05 16.596800 14.905561 0.356978 1.960362 0.996998 47.731314 130.943345 0.469999 0.399496 -1.146904 -0.037050 -0.090368 -0.015713 0.098924 -0.011272 0.028020 -0.000727 0.054646 0.090412 -0.044985 -0.006190 0.051175 18.762936 15.481228 0.112532 -5.577071 23.090558 1.243890 17.717021 0.118583 7 Zn 6.850928 6.070441 2.116570 0.946712 92.644926 0.17825800E+04 0.56175264E+05 16.969123 14.028937 0.070174 1.895424 0.998907 45.370074 124.226599 0.469438 0.414030 -1.131375 -0.008405 0.005692 -0.048897 0.049940 0.003570 -0.000595 -0.004074 0.034491 -0.264632 -0.088356 0.026633 0.061723 20.044026 16.528586 0.103394 3.481636 19.266199 -1.224608 24.337294 0.002290 8 Zn 3.912807 0.296451 7.952484 0.810587 91.099541 0.20884324E+04 0.68154122E+05 16.611172 14.918067 0.352304 1.958751 0.997005 47.761883 131.076584 0.469676 0.399610 -1.146760 -0.061893 -0.075423 0.016504 0.098953 -0.028595 0.014031 -0.023673 -0.010552 0.089683 -0.044333 -0.006099 0.050432 18.779110 21.307457 3.238253 -3.740002 17.294440 4.327894 17.735432 0.118492 9 H 8.785443 3.064341 6.032729 0.116992 1.002877 0.73495096E+01 0.71774325E+02 1.741761 1.649627 -1.371279 2.226574 0.993720 3.859484 11.353020 0.451701 1.388495 -0.683622 -0.014622 0.020023 0.027983 0.037387 -0.004710 -0.007951 0.007845 -0.005205 0.014346 -0.009455 -0.005462 0.014917 1.801891 1.715901 -0.109231 -0.196144 1.708331 0.240708 1.981440 0.000104 10 H 9.176492 2.411476 2.097942 0.131169 1.103198 0.80812767E+01 0.79110496E+02 1.722616 1.630313 -1.206715 2.318456 0.995990 3.430301 9.422842 0.507293 1.233370 -0.719351 -0.004718 0.012313 -0.039876 0.041999 -0.000540 0.002407 -0.007917 0.002282 0.037641 -0.010190 -0.005406 0.015596 1.752568 1.550022 -0.188797 0.219183 1.533373 -0.075964 2.174310 0.000393 11 H 11.122846 0.083123 4.713499 0.134010 1.135143 0.85113169E+01 0.84090579E+02 1.740290 1.663830 -1.169836 2.342524 0.996394 3.346701 9.122871 0.508280 1.219699 -0.724075 0.027893 -0.029840 0.007436 0.041518 -0.008933 0.002675 -0.002555 -0.005448 -0.028599 -0.010152 -0.004504 0.014655 1.754172 1.690542 -0.437962 0.024219 1.928079 0.028661 1.643897 0.000751 12 H 8.194595 -2.160923 13.441184 0.121999 1.160572 0.85670572E+01 0.85689309E+02 1.828145 1.712863 -1.325267 2.260008 0.993833 3.628618 10.305530 0.476833 1.284236 -0.707213 0.009852 0.015453 0.035423 0.039882 0.002984 0.002057 0.010008 0.001431 0.033743 -0.011435 -0.004800 0.016235 1.876520 1.726192 0.257900 0.419412 1.716853 0.178272 2.186515 0.000376 13 H 1.271990 4.042083 14.659639 0.129838 1.043258 0.77888250E+01 0.74961785E+02 1.638742 1.585066 -0.627957 2.593300 0.999901 3.129280 8.308963 0.526119 1.209634 -0.728509 0.033362 -0.007602 -0.021144 0.040223 0.000242 -0.005809 0.001495 0.008381 -0.005181 -0.005862 -0.002553 0.008414 1.652176 1.909117 -0.190893 -0.308445 1.479932 0.170070 1.567479 0.016888 14 H 6.287149 9.150254 0.685572 0.102183 0.985635 0.76405003E+01 0.75152396E+02 1.710825 1.671108 -1.235716 2.282370 0.993431 3.880001 11.359462 0.454325 1.370624 -0.687588 -0.001171 -0.020424 0.029503 0.035902 0.005023 0.000003 -0.002888 -0.005004 0.024332 -0.009800 0.000761 0.009039 1.728501 1.597948 0.003156 -0.009475 1.738045 -0.374346 1.849509 0.012147 15 H -1.021911 3.438194 14.096218 0.111322 0.936944 0.69326339E+01 0.66525747E+02 1.657896 1.595208 -1.102780 2.351223 0.994611 3.713326 10.724005 0.463710 1.376473 -0.687131 -0.008480 -0.029628 -0.005132 0.031242 0.004614 -0.003927 0.000398 -0.000410 -0.015074 -0.007299 -0.000337 0.007636 1.703517 1.413564 0.106487 0.032263 2.247976 0.318916 1.449010 0.000281 16 H -0.651675 4.854381 13.511420 0.122653 1.092171 0.85277835E+01 0.84149463E+02 1.698117 1.664977 -0.794356 2.507045 0.999069 3.302957 8.947784 0.509190 1.219022 -0.725420 0.010135 0.017407 -0.031000 0.036969 -0.002410 -0.009291 -0.006283 0.010149 0.019405 -0.013093 -0.001210 0.014303 1.706025 1.466529 0.080525 -0.115883 1.708581 -0.334956 1.942964 -0.000269 17 H -2.849810 5.500391 13.557227 0.116992 1.024821 0.78553557E+01 0.76020915E+02 1.630508 1.600488 -0.684893 2.553541 0.999671 3.268416 8.799540 0.517569 1.222842 -0.724069 0.002385 0.022310 -0.026550 0.034761 -0.001527 0.003007 -0.008504 0.005294 0.008948 -0.009812 -0.000110 0.009922 1.635828 1.442816 0.065917 -0.071797 1.606560 -0.350833 1.858107 0.000067 18 H -3.226057 4.077140 14.084003 0.103723 0.986660 0.76593397E+01 0.75418112E+02 1.718835 1.678557 -1.228638 2.287936 0.993019 3.862420 11.330707 0.450930 1.379470 -0.686173 -0.007678 -0.029353 -0.003984 0.030602 -0.002358 0.007474 0.001333 -0.002538 -0.015258 -0.010439 0.003648 0.006792 1.746317 1.545682 0.186095 0.114011 2.172076 0.275352 1.521194 0.002385 19 H 1.781961 11.846474 -0.015269 0.104670 1.082812 0.82617561E+01 0.81191073E+02 1.698048 1.642785 -0.886794 2.444348 0.998701 3.468610 9.495246 0.508803 1.224956 -0.721773 0.005265 0.036692 0.002709 0.037166 -0.002119 -0.004512 -0.002455 -0.016407 0.013390 -0.012103 0.004248 0.007855 1.717837 1.451007 0.023458 0.072162 2.242457 0.300402 1.460048 0.001368 20 H -4.998117 5.477261 14.433660 0.125641 0.963625 0.66743616E+01 0.62506439E+02 1.612807 1.507675 -0.685859 2.565722 0.999835 3.240875 8.808158 0.512099 1.277136 -0.710602 -0.029148 -0.001804 -0.024643 0.038212 0.004481 0.000723 -0.006029 0.012473 0.008448 -0.011570 0.004604 0.006966 1.667607 2.056866 -0.004859 0.545032 1.306834 0.059999 1.639120 -0.000041 21 H 2.796310 10.945404 2.177340 0.085927 1.176937 0.91248004E+01 0.92077053E+02 1.796716 1.725150 -1.112280 2.333987 0.995930 3.718722 10.370301 0.496268 1.223099 -0.720876 0.001702 0.032880 0.014759 0.036080 -0.007754 0.003528 0.003753 -0.009619 0.000253 -0.011304 0.001916 0.009388 1.832408 1.430053 0.176770 0.021089 2.495592 0.347529 1.571578 0.001606 22 H 2.456783 9.484221 2.644568 0.110702 1.118225 0.82813387E+01 0.81132356E+02 1.719913 1.633602 -0.782976 2.505327 0.999059 3.347720 9.040746 0.517356 1.208434 -0.726899 -0.006084 -0.018916 0.034291 0.039632 0.001823 0.001438 -0.005657 0.016949 0.018386 -0.013441 0.005351 0.008091 1.755351 1.389681 0.154067 -0.204843 1.910571 -0.511650 1.965799 -0.000097 23 H 3.769163 8.570185 0.842841 0.117666 0.894186 0.67731397E+01 0.64622335E+02 1.609619 1.580385 -1.008194 2.402628 0.995689 3.635753 10.472030 0.464244 1.382824 -0.686296 -0.004193 -0.030233 -0.008172 0.031598 -0.000357 0.000244 0.001898 -0.017079 0.010687 -0.010334 0.002690 0.007644 1.639223 1.388615 0.164599 -0.029585 2.138953 0.043567 1.390101 0.000882 24 H 4.688281 9.564190 1.647511 0.122661 1.009925 0.78494510E+01 0.76646179E+02 1.668603 1.643785 -0.743253 2.530292 0.999246 3.400055 9.473363 0.485929 1.290868 -0.707842 0.028784 0.001849 0.026932 0.039462 0.003396 0.009877 -0.003154 0.011760 0.030915 -0.013603 -0.002918 0.016521 1.675044 1.994371 0.030532 0.272703 1.412357 0.013103 1.618402 0.000380 25 H 3.032791 6.502590 1.601704 0.118203 0.999292 0.73166932E+01 0.71369177E+02 1.737380 1.645817 -1.361254 2.231396 0.993950 3.848663 11.312009 0.452305 1.388287 -0.683693 0.024517 -0.003302 -0.027413 0.036925 -0.000368 -0.010642 0.003286 0.010451 0.014540 -0.009419 -0.005419 0.014838 1.797200 1.796361 -0.063032 -0.303263 1.619561 0.058412 1.975677 0.000102 26 H 2.272591 6.537819 5.536491 0.130215 1.104001 0.80868307E+01 0.79157265E+02 1.721308 1.629192 -1.194300 2.322992 0.996201 3.431678 9.417931 0.508389 1.230828 -0.719915 0.013177 0.001937 0.040027 0.042185 -0.001213 0.008203 0.001636 -0.000230 0.038289 -0.010253 -0.005587 0.015840 1.751158 1.693304 -0.110867 0.170502 1.387797 -0.156786 2.172373 0.000395 27 H -0.699876 7.149348 2.920934 0.133934 1.136558 0.85228866E+01 0.84219767E+02 1.740185 1.663685 -1.161159 2.345441 0.996508 3.349233 9.125723 0.508970 1.217831 -0.724471 -0.039483 0.010260 -0.007504 0.041478 -0.002612 0.003535 -0.001165 0.018035 -0.028681 -0.010188 -0.004533 0.014722 1.754066 2.240245 -0.142461 -0.013680 1.378318 -0.034916 1.643635 0.000745 28 H 7.699815 -1.865209 9.462117 0.120884 1.158167 0.85402905E+01 0.85301634E+02 1.820736 1.706401 -1.300741 2.269575 0.994159 3.622071 10.258817 0.479623 1.278560 -0.708437 0.008682 0.016088 -0.035938 0.040320 0.001346 -0.007876 -0.006508 -0.005981 0.033752 -0.011466 -0.004826 0.016291 1.868670 1.498319 0.137351 0.041220 1.930865 -0.451020 2.176827 0.000374 29 H -5.452229 8.061017 8.243661 0.129011 1.045306 0.78060185E+01 0.75157330E+02 1.639704 1.585846 -0.626603 2.593218 0.999899 3.132387 8.314773 0.526551 1.208157 -0.728841 -0.022665 0.025981 0.021290 0.040521 -0.003327 -0.004058 0.004535 -0.004728 -0.004940 -0.005802 -0.002619 0.008421 1.653182 1.736599 -0.284800 -0.296394 1.654601 0.191548 1.568347 0.016886 30 H -5.281299 7.184517 6.948861 0.100876 0.988370 0.76631408E+01 0.75398127E+02 1.710884 1.671084 -1.215023 2.290229 0.993747 3.880122 11.345453 0.455545 1.366536 -0.688400 -0.017715 -0.010985 -0.030016 0.036544 0.004699 0.002611 0.001332 -0.005741 0.024125 -0.009680 0.000702 0.008978 1.728557 1.703948 0.060354 0.325456 1.631900 0.185935 1.849825 0.012153 31 H -4.897716 5.754684 8.807082 0.113019 0.933707 0.69078517E+01 0.66270094E+02 1.658423 1.595824 -1.120775 2.344690 0.994414 3.713639 10.745418 0.461820 1.382478 -0.685954 -0.021643 -0.020873 0.005149 0.030506 0.002738 -0.002240 0.003258 -0.007481 -0.014737 -0.007258 -0.000335 0.007593 1.704027 1.972474 0.406433 -0.265727 1.689853 -0.179508 1.449754 0.000279 32 H -3.825762 6.751469 9.391880 0.122617 1.089555 0.85009785E+01 0.83803075E+02 1.693799 1.661039 -0.787209 2.509743 0.999100 3.300325 8.930757 0.510497 1.217088 -0.725845 0.010979 0.017809 0.030835 0.037263 -0.005873 0.000998 0.011156 -0.001562 0.020044 -0.013309 -0.001167 0.014476 1.701602 1.583404 0.144705 0.238901 1.584268 0.259322 1.937132 -0.000274 33 H -2.215765 5.121427 9.346073 0.117537 1.023466 0.78432255E+01 0.75886616E+02 1.630351 1.600297 -0.692071 2.550795 0.999612 3.266319 8.797614 0.517009 1.224440 -0.723714 0.018606 0.012567 0.026380 0.034641 -0.002979 0.008843 0.001468 -0.000209 0.009150 -0.009718 -0.000179 0.009897 1.635694 1.514685 0.104661 0.274979 1.534371 0.229340 1.858025 0.000066 34 H -3.291093 4.116002 8.819298 0.103812 0.987079 0.76623948E+01 0.75447320E+02 1.718434 1.678159 -1.221022 2.290450 0.993110 3.862159 11.325758 0.451330 1.378266 -0.686399 -0.022107 -0.020964 0.004059 0.030736 -0.000235 0.002333 -0.007248 0.005536 -0.014988 -0.010453 0.003658 0.006795 1.745902 1.875814 0.363747 -0.188445 1.840974 -0.230754 1.520919 0.002385 35 H -0.772982 4.493531 7.649702 0.105656 1.080889 0.82446989E+01 0.80985886E+02 1.696284 1.641303 -0.885963 2.444890 0.998729 3.465786 9.486959 0.508906 1.225276 -0.721687 0.029194 0.021754 -0.002611 0.036501 0.005840 -0.000002 0.005248 0.012974 0.013163 -0.012371 0.004347 0.008024 1.715958 2.043064 0.342038 -0.229697 1.646107 -0.205165 1.458703 0.001368 36 H -1.218707 3.218366 8.469641 0.127030 0.957616 0.66235135E+01 0.61905127E+02 1.605540 1.501550 -0.687946 2.565546 0.999832 3.228625 8.762945 0.513388 1.276504 -0.710766 0.011958 -0.025841 0.024477 0.037549 -0.002952 0.005626 0.002207 -0.014634 0.008386 -0.011731 0.004669 0.007061 1.659741 1.472859 -0.313055 0.203584 1.874964 -0.504407 1.631399 -0.000039 37 H -2.046989 4.960161 5.457093 0.084904 1.180162 0.91549056E+01 0.92452126E+02 1.799619 1.727666 -1.115382 2.332213 0.995867 3.723874 10.386906 0.496074 1.222635 -0.720982 0.028586 0.016747 -0.014969 0.036355 -0.000100 -0.001551 -0.005039 0.018077 -0.000213 -0.011296 0.001934 0.009363 1.835495 2.113096 0.543646 -0.296962 1.819652 -0.183690 1.573738 0.001606 38 H -3.173115 3.969114 4.989866 0.111020 1.119395 0.82920015E+01 0.81271232E+02 1.721946 1.635299 -0.786631 2.503750 0.999014 3.348733 9.048406 0.516729 1.209389 -0.726682 -0.013786 -0.014104 -0.034050 0.039349 -0.006023 0.005816 0.001338 -0.012841 0.018475 -0.013644 0.005432 0.008213 1.757526 1.667219 0.303014 0.354544 1.637015 0.423742 1.968345 -0.000096 39 H -4.599681 4.692102 6.791592 0.117925 0.890677 0.67400357E+01 0.64233842E+02 1.606379 1.577376 -1.009715 2.402988 0.995719 3.628236 10.447700 0.464264 1.384330 -0.686044 -0.024560 -0.018126 0.008416 0.031664 0.006901 -0.001462 -0.001055 0.009991 0.010821 -0.010328 0.002801 0.007527 1.635824 1.829136 0.402272 -0.052264 1.690685 0.005358 1.387651 0.000881 40 H -4.159511 5.972363 5.986923 0.123373 1.010853 0.78593919E+01 0.76767811E+02 1.669380 1.644601 -0.739655 2.531536 0.999237 3.401901 9.480136 0.485906 1.290516 -0.707888 -0.011979 0.025919 -0.026715 0.039102 -0.003221 0.007485 -0.007206 -0.012414 0.030780 -0.013746 -0.002827 0.016573 1.675800 1.518249 -0.226058 0.117672 1.890017 -0.246319 1.619133 0.000375 41 H -6.832533 4.648466 9.236138 0.116993 1.002876 0.73494990E+01 0.71774203E+02 1.741760 1.649626 -1.371279 2.226574 0.993720 3.859482 11.353016 0.451701 1.388495 -0.683622 0.014623 -0.020023 -0.027983 0.037387 -0.004710 -0.007951 0.007845 -0.005204 0.014346 -0.009455 -0.005463 0.014917 1.801890 1.715901 -0.109230 -0.196144 1.708330 0.240707 1.981438 0.000104 42 H -7.223582 5.301331 13.170925 0.131168 1.103193 0.80812399E+01 0.79110055E+02 1.722613 1.630311 -1.206707 2.318460 0.995990 3.430294 9.422822 0.507292 1.233372 -0.719351 0.004717 -0.012313 0.039876 0.041999 -0.000540 0.002407 -0.007917 0.002282 0.037642 -0.010190 -0.005406 0.015596 1.752566 1.550020 -0.188796 0.219183 1.533371 -0.075964 2.174306 0.000391 43 H -9.169936 7.629684 10.555368 0.134010 1.135147 0.85113575E+01 0.84091081E+02 1.740294 1.663834 -1.169845 2.342519 0.996394 3.346709 9.122898 0.508280 1.219698 -0.724075 -0.027893 0.029840 -0.007436 0.041518 -0.008933 0.002675 -0.002555 -0.005449 -0.028600 -0.010152 -0.004504 0.014656 1.754176 1.690545 -0.437964 0.024219 1.928083 0.028661 1.643901 0.000749 44 H -6.241685 9.873730 1.827683 0.121999 1.160575 0.85670924E+01 0.85689824E+02 1.828155 1.712872 -1.325277 2.260005 0.993833 3.628630 10.305603 0.476829 1.284244 -0.707211 -0.009852 -0.015452 -0.035423 0.039883 0.002984 0.002058 0.010008 0.001431 0.033744 -0.011435 -0.004801 0.016236 1.876531 1.726202 0.257902 0.419416 1.716862 0.178273 2.186528 0.000373 45 H 0.680920 3.670724 0.609228 0.129833 1.043267 0.77888997E+01 0.74962624E+02 1.638746 1.585069 -0.627958 2.593297 0.999901 3.129291 8.308977 0.526121 1.209627 -0.728510 -0.033362 0.007600 0.021145 0.040223 0.000243 -0.005809 0.001494 0.008382 -0.005182 -0.005861 -0.002553 0.008414 1.652180 1.909123 -0.190894 -0.308447 1.479935 0.170072 1.567483 0.016888 46 H -4.334239 -1.437447 14.583295 0.102191 0.985611 0.76402730E+01 0.75149700E+02 1.710809 1.671092 -1.235743 2.282364 0.993431 3.879953 11.359336 0.454323 1.370639 -0.687585 0.001171 0.020426 -0.029502 0.035902 0.005023 0.000003 -0.002888 -0.005005 0.024331 -0.009801 0.000761 0.009039 1.728484 1.597932 0.003157 -0.009476 1.738027 -0.374342 1.849492 0.012155 47 H 2.974821 4.274613 1.172649 0.111325 0.936935 0.69325610E+01 0.66524891E+02 1.657889 1.595202 -1.102783 2.351223 0.994611 3.713308 10.723950 0.463710 1.376477 -0.687130 0.008481 0.029627 0.005132 0.031242 0.004614 -0.003926 0.000398 -0.000410 -0.015075 -0.007299 -0.000337 0.007636 1.703509 1.413559 0.106486 0.032263 2.247963 0.318913 1.449004 0.000281 48 H 2.604585 2.858426 1.757447 0.122655 1.092155 0.85276227E+01 0.84147467E+02 1.698100 1.664961 -0.794339 2.507055 0.999069 3.302928 8.947679 0.509192 1.219021 -0.725420 -0.010134 -0.017407 0.031000 0.036969 -0.002410 -0.009290 -0.006283 0.010150 0.019404 -0.013093 -0.001210 0.014303 1.706007 1.466516 0.080523 -0.115881 1.708563 -0.334951 1.942942 -0.000268 49 H 4.802720 2.212416 1.711640 0.116991 1.024825 0.78553881E+01 0.76021301E+02 1.630511 1.600491 -0.684894 2.553540 0.999671 3.268422 8.799558 0.517569 1.222841 -0.724069 -0.002385 -0.022310 0.026550 0.034761 -0.001527 0.003007 -0.008503 0.005294 0.008948 -0.009812 -0.000110 0.009922 1.635831 1.442818 0.065917 -0.071797 1.606563 -0.350834 1.858111 0.000066 50 H 5.178967 3.635667 1.184864 0.103722 0.986662 0.76593557E+01 0.75418301E+02 1.718836 1.678558 -1.228634 2.287938 0.993019 3.862423 11.330714 0.450931 1.379469 -0.686173 0.007678 0.029354 0.003984 0.030602 -0.002358 0.007473 0.001333 -0.002538 -0.015258 -0.010439 0.003647 0.006792 1.746319 1.545683 0.186096 0.114011 2.172078 0.275352 1.521195 0.002385 51 H 6.039028 1.239062 0.015269 0.104670 1.082812 0.82617564E+01 0.81191072E+02 1.698048 1.642785 -0.886792 2.444349 0.998701 3.468610 9.495244 0.508803 1.224955 -0.721773 -0.005265 -0.036692 -0.002709 0.037166 -0.002119 -0.004512 -0.002455 -0.016407 0.013390 -0.012103 0.004248 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0.021537 0.014446 0.032600 -0.037068 0.025338 0.046818 0.034184 0.009698 -0.077434 0.035420 0.042015 9.821448 7.435195 3.538677 3.371742 11.103349 3.760866 10.925799 0.001879 197 O 2.795723 -2.068765 7.292411 -0.404440 25.146326 0.38438512E+03 0.84809524E+04 6.700127 6.014835 0.844236 2.352863 0.998701 25.154025 62.955402 0.786531 0.352949 -1.145998 0.006195 -0.019334 -0.029227 0.035586 -0.021467 -0.015384 -0.016607 -0.007422 -0.015110 -0.035761 0.011030 0.024730 6.983675 4.594134 0.161584 0.795445 8.184015 -1.639479 8.172875 0.210583 198 O 3.273425 -0.217753 6.174730 -0.505100 32.352904 0.45453637E+03 0.10451997E+05 7.989023 6.492699 0.387970 2.190625 0.997938 26.270922 66.998833 0.765883 0.347787 -1.150884 -0.014063 -0.029520 0.002218 0.032774 0.021602 -0.003108 0.025420 -0.034062 -0.082260 -0.040359 -0.007295 0.047653 9.255684 7.019916 4.142986 2.153618 12.506806 3.169005 8.240329 0.075478 199 O 5.702033 -0.706693 7.999359 -0.273986 26.921249 0.45093646E+03 0.10288672E+05 7.074427 6.537923 0.603933 2.298283 0.998009 24.155481 60.210446 0.755208 0.355464 -1.151289 0.112153 0.049297 -0.056536 0.134925 0.035785 -0.061361 -0.008752 0.022244 -0.270985 -0.112734 0.013545 0.099189 7.462294 8.531669 1.215736 -0.381529 9.039781 -1.331526 4.815434 0.549263 200 O 4.172226 4.351055 8.642179 -0.219751 19.921358 0.33616270E+03 0.71610123E+04 5.750930 5.641134 0.582148 2.309620 0.999355 22.813975 55.810633 0.809966 0.354989 -1.146191 0.011408 -0.212168 -0.038283 0.215896 -0.019587 0.176115 -0.044540 -0.052994 0.349667 -0.187160 -0.040597 0.227757 5.719642 4.898793 -0.276230 1.607612 5.655819 -0.272860 6.604314 0.046895 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.946013 The total net atomic charge of the unit cell is 0.000005 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= 99522 The rms potential error without charges in kcal/mol is= 7.38491 The rms potential error with partial charges in kcal/mol is= 1.19942 The RRMSE value at monopole order= 0.16241 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.19662 The RRMSE value at monopole order with cloud penetration is= 0.16204 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36233 The RRMSE value at dipole order= 0.04906 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35626 The RRMSE value at dipole order with cloud penetration= 0.04824 ****************************************************** 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.