110 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.666000 0.000000 0.000000 }, { 2.886515 12.867206 0.000000 }, { 1.443257 6.433596 12.444484 }] Zn 8.398100 6.591735 10.249277 0.739503 Zn 5.508358 13.025343 2.195207 0.740100 H 1.560025 4.315658 5.848907 0.112573 H 3.419930 3.230953 4.925527 0.118920 H 8.408107 16.886916 8.285537 0.104130 H 3.577935 4.986037 9.243763 0.102410 H 9.559680 15.982353 6.471132 0.109835 H 8.075357 15.009593 4.328192 0.119682 H 6.401078 1.237824 2.446586 0.134007 H 11.295069 13.260942 1.538138 0.083006 H 4.598720 14.044553 4.838415 0.100942 H 11.402816 14.989005 5.791663 0.129503 H 5.984335 9.327431 11.438970 0.110126 H 7.161152 11.208617 10.682345 0.118314 H 5.788715 6.214859 1.993606 0.105772 H 4.652329 4.398009 2.770142 0.114760 H 8.253298 13.287957 11.033280 0.108725 H 6.856090 7.867009 1.164804 0.111594 H 9.559297 14.821729 10.251766 0.133987 H 10.663889 16.751810 9.589719 0.087363 H 8.596668 12.114474 0.579913 0.109399 H 7.629583 10.144504 1.391293 0.122455 H 7.336282 10.749260 6.595577 0.113020 H 9.196187 9.664554 7.518957 0.118851 H 2.631849 10.453316 4.158947 0.104937 H 9.354193 11.419644 3.200721 0.102155 H 3.783423 9.548750 5.973352 0.109109 H 2.299100 8.575988 8.116292 0.121772 H 3.511335 7.671423 9.997898 0.134986 H 5.518811 6.827333 10.906346 0.082884 H 7.488462 7.610948 7.606069 0.101406 H 5.626558 8.555402 6.652821 0.130899 H 8.874078 2.893834 1.005514 0.107597 H 1.384895 4.775019 1.762139 0.118130 H 2.898972 12.648458 10.450878 0.106160 H 10.428586 10.831609 9.674342 0.114660 H 2.477041 6.854360 1.411204 0.107497 H 3.966347 14.300606 11.279680 0.112384 H 3.783039 8.388130 2.192718 0.134287 H 4.887632 10.318211 2.854765 0.086598 H 5.706925 18.548071 11.864571 0.109040 H 4.739840 16.578102 11.053191 0.122501 C 1.208305 5.328305 8.275582 0.557971 C 2.409519 4.691379 7.643402 -0.016203 C 2.358467 4.224300 6.354154 -0.105817 C 3.476194 3.616968 5.791663 -0.143130 C 4.679620 3.573219 6.493532 0.129631 C 4.716512 4.066033 7.782780 -0.149685 C 3.552284 4.639910 8.360204 -0.122003 C 8.765895 15.862688 5.963397 -0.117423 C 8.877225 15.165286 4.813526 -0.158878 C 10.110199 14.623577 4.241080 0.173167 C 10.089196 14.116610 2.954321 -0.189961 C 11.309454 13.610929 2.419208 0.089761 C 3.790753 14.081868 4.340636 0.098282 C 11.344527 14.617143 4.920549 -0.186639 C 3.740446 2.256907 1.475916 0.552677 C 4.456057 3.453558 0.960714 -0.023821 C 6.234091 10.008106 12.053727 -0.093996 C 6.936138 11.132700 11.603237 -0.136866 C 5.862751 5.698886 0.034845 0.120892 C 5.529715 5.539331 1.378849 -0.141849 C 4.855679 4.466206 1.844273 -0.097621 C 8.053114 13.284097 11.961638 -0.113899 C 7.032584 7.888884 0.231467 -0.167726 C 9.193765 15.510123 12.158261 0.171632 C 9.666344 15.553873 10.849101 -0.189469 C 10.299633 16.719642 10.465811 0.083392 C 8.525736 11.346302 0.027378 0.092958 C 7.926822 10.175386 0.490313 -0.185715 C 6.984562 11.761911 4.168902 0.556391 C 8.185776 11.124984 4.801082 -0.016254 C 8.134725 10.657903 6.090330 -0.106533 C 9.252452 10.050571 6.652821 -0.141789 C 10.455877 10.006823 5.950952 0.127063 C 10.492770 10.499637 4.661704 -0.149384 C 9.328541 11.073515 4.084280 -0.122631 C 2.989637 9.429085 6.481087 -0.114043 C 3.100968 8.731682 7.630958 -0.163400 C 4.333941 8.189972 8.203404 0.175603 C 4.312939 7.683003 9.490163 -0.191303 C 5.533196 7.177322 10.025276 0.088471 C 6.680496 7.648263 8.103848 0.097932 C 5.568269 8.183539 7.523935 -0.189469 C 9.516703 8.690505 10.968568 0.550972 C 10.232314 9.887155 11.483770 -0.024873 C 9.123834 3.574510 0.390757 -0.088491 C 1.159880 4.699103 0.841247 -0.138977 C 2.973008 12.132482 12.409639 0.120588 C 11.305972 11.972929 11.065635 -0.141333 C 10.631937 10.899804 10.600211 -0.097718 C 2.276857 6.850500 0.482846 -0.111076 C 4.142841 14.322480 12.213017 -0.169928 C 3.417508 9.076527 0.286223 0.172041 C 3.890087 9.120275 1.595383 -0.190866 C 4.523376 10.286043 1.978673 0.084646 C 4.192736 11.346302 -0.027378 0.094155 C 5.037079 16.608983 11.954171 -0.185168 N 3.774947 13.598062 3.061343 -0.227843 N 10.440133 17.786333 11.214969 -0.233183 N 6.664689 7.164455 9.383141 -0.226301 N 4.663876 11.352735 1.229515 -0.234353 O 1.327824 5.752922 9.460297 -0.548534 O 8.775165 5.338599 7.625980 -0.599859 O 3.374318 1.327895 0.686936 -0.545922 O 3.405070 2.264627 2.695475 -0.551919 O 7.104082 12.186529 2.984187 -0.548030 O 5.885423 11.772204 4.818504 -0.598160 O 9.150575 7.761492 11.757548 -0.544768 O 9.181328 8.698226 9.749009 -0.551391 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 8.398100 6.591735 10.249277 0.739503 104.771921 0.21649285E+04 0.71452617E+05 18.313555 15.325685 0.339799 1.944671 0.997012 49.312368 137.122229 0.456146 0.406844 -1.139010 0.092297 0.034456 -0.006576 0.098738 -0.015266 -0.029680 0.048304 -0.006817 0.181047 -0.048782 -0.041983 0.090765 21.832283 24.959598 1.995214 -0.112856 25.897970 0.747172 14.639280 0.000007 2 Zn 5.508358 13.025343 2.195207 0.740100 104.795939 0.21653480E+04 0.71474648E+05 18.322226 15.332294 0.336710 1.943623 0.997034 49.323670 137.191132 0.455789 0.407116 -1.138745 0.091987 0.034512 0.005973 0.098429 -0.014594 0.029738 -0.047319 -0.007889 0.181929 -0.047563 -0.042653 0.090216 21.843153 24.973137 1.993228 0.112202 25.907978 -0.747226 14.648345 0.000010 3 H 1.560025 4.315658 5.848907 0.112573 1.301357 0.99295046E+01 0.10208716E+03 1.907576 1.796396 -1.242155 2.283532 0.995429 3.628205 10.131714 0.488827 1.218731 -0.723285 -0.031064 0.006904 -0.023352 0.039471 -0.004135 0.011165 0.002317 0.010380 0.033753 -0.014077 -0.003933 0.018010 1.933300 2.330483 -0.070500 0.405560 1.537090 0.094657 1.932329 -0.000005 4 H 3.419930 3.230953 4.925527 0.118920 1.047366 0.71936678E+01 0.69494105E+02 1.757018 1.603618 -1.264002 2.275692 0.994307 3.743046 10.756138 0.472962 1.340549 -0.693454 -0.004190 -0.018565 -0.031935 0.037176 -0.005839 0.005169 0.006490 0.010892 -0.004802 -0.012950 0.003519 0.009431 1.848340 1.567552 -0.054314 -0.051318 1.556974 0.477211 2.420493 -0.000001 5 H 8.408107 16.886916 8.285537 0.104130 1.032461 0.74847464E+01 0.73042025E+02 1.742829 1.639783 -1.167315 2.313548 0.995071 3.791134 10.957163 0.465890 1.347184 -0.692453 0.031123 0.001638 0.016685 0.035351 -0.007141 0.001496 0.008496 0.018513 0.005576 -0.016576 0.005527 0.011049 1.782251 2.089302 -0.076855 0.450137 1.398954 0.048966 1.858497 -0.000003 6 H 3.577935 4.986037 9.243763 0.102410 1.107398 0.82101818E+01 0.82170703E+02 1.835401 1.723630 -1.329832 2.231487 0.993637 3.982210 11.737012 0.450999 1.356959 -0.689732 0.001087 0.013311 0.034403 0.036904 -0.003771 0.006782 0.006338 0.015583 0.040596 -0.017424 0.000302 0.017122 1.899841 1.623963 -0.014510 -0.045738 1.655870 0.364615 2.419691 -0.000002 7 H 9.559680 15.982353 6.471132 0.109835 1.081845 0.81344394E+01 0.80304616E+02 1.743941 1.666672 -1.172271 2.322965 0.995090 3.623945 10.220836 0.484495 1.280572 -0.707809 0.030695 0.005868 0.016860 0.035509 -0.003719 0.003478 0.004408 0.012911 0.008861 -0.010890 0.003291 0.007599 1.766568 2.089091 -0.035522 0.215988 1.427381 0.209428 1.783231 -0.000002 8 H 8.075357 15.009593 4.328192 0.119682 0.963313 0.71242729E+01 0.69350954E+02 1.730122 1.649138 -1.333854 2.247115 0.992965 3.896220 11.614372 0.439531 1.431544 -0.675337 -0.033569 -0.007332 -0.012467 0.036552 0.001297 -0.004598 0.007880 0.012757 -0.007141 -0.012579 0.002945 0.009634 1.771135 2.066719 -0.030596 0.265254 1.481828 0.158112 1.764858 -0.000002 9 H 6.401078 1.237824 2.446586 0.134007 0.920853 0.65676641E+01 0.62413543E+02 1.658570 1.572332 -1.217497 2.314998 0.994390 3.635807 10.579543 0.456593 1.411591 -0.680230 -0.033452 0.000752 -0.018419 0.038195 -0.004962 0.005018 0.008429 0.020688 0.017754 -0.018108 0.006195 0.011913 1.701880 2.016623 -0.020813 0.326023 1.427542 0.017645 1.661476 0.000000 10 H 11.295069 13.260942 1.538138 0.083006 1.106606 0.80418069E+01 0.80165378E+02 1.844817 1.712379 -1.294068 2.243536 0.994192 4.017055 11.862335 0.449361 1.367344 -0.687597 -0.004777 -0.015195 -0.041911 0.044836 0.003070 0.002118 0.011126 0.015817 0.009889 -0.016096 0.004294 0.011802 1.921725 1.555112 -0.040913 -0.030548 1.721433 0.361127 2.488629 0.000001 11 H 4.598720 14.044553 4.838415 0.100942 1.282702 0.94531108E+01 0.96829968E+02 1.953927 1.798766 -1.193690 2.309712 0.994717 3.727630 10.685692 0.465871 1.283529 -0.707873 0.041375 -0.002520 0.031084 0.051811 -0.001002 0.006544 0.004034 0.024422 0.030541 -0.018037 0.002465 0.015571 2.027930 2.653568 -0.077232 0.470154 1.609403 0.044873 1.820819 -0.000003 12 H 11.402816 14.989005 5.791663 0.129503 1.128789 0.82634171E+01 0.81207928E+02 1.745252 1.647653 -1.021518 2.402965 0.997387 3.375464 9.238972 0.505899 1.231979 -0.720773 0.001900 0.014780 0.032171 0.035454 -0.004857 0.004352 0.006191 0.014377 0.026128 -0.015219 0.003645 0.011574 1.775879 1.601388 -0.034331 -0.021362 1.549539 0.417045 2.176710 -0.000003 13 H 5.984335 9.327431 11.438970 0.110126 1.020822 0.74442254E+01 0.72865468E+02 1.759679 1.657993 -1.238440 2.282740 0.994945 3.850505 11.305582 0.451884 1.384768 -0.684710 -0.007383 -0.023989 -0.024682 0.035203 0.004502 -0.004625 0.002037 -0.006855 0.027736 -0.011510 0.001031 0.010478 1.814073 1.514093 0.271264 0.151394 2.079823 0.509758 1.848304 -0.000001 14 H 7.161152 11.208617 10.682345 0.118314 1.079690 0.82591563E+01 0.81064875E+02 1.691751 1.647520 -0.848198 2.477985 0.999005 3.336898 9.094433 0.506352 1.232415 -0.721516 0.008674 -0.000583 -0.038134 0.039112 0.009592 -0.003862 0.001526 -0.013192 0.039875 -0.018818 0.004973 0.013845 1.678478 1.483793 0.064447 -0.202777 1.496720 0.001597 2.054921 -0.000006 15 H 5.788715 6.214859 1.993606 0.105772 1.119756 0.84086894E+01 0.82381717E+02 1.686158 1.623317 -0.825572 2.474833 0.999184 3.346866 8.927194 0.531978 1.175194 -0.734768 0.010945 0.021907 0.026270 0.035914 0.010496 -0.001891 0.005073 -0.010203 0.040404 -0.018980 0.003891 0.015089 1.690821 1.457312 0.247458 0.073550 2.001735 0.258823 1.613415 -0.000008 16 H 4.652329 4.398009 2.770142 0.114760 1.111485 0.82154286E+01 0.81248912E+02 1.771005 1.673370 -1.091661 2.356108 0.996804 3.600271 10.140127 0.484545 1.278159 -0.708634 -0.006663 -0.000430 0.039694 0.040251 0.005183 -0.001994 0.007006 -0.009709 0.039430 -0.014508 -0.001418 0.015926 1.800155 1.462792 0.081199 -0.212464 1.560129 -0.224697 2.377544 -0.000003 17 H 8.253298 13.287957 11.033280 0.108725 1.138406 0.92106303E+01 0.93261409E+02 1.773850 1.752483 -1.074830 2.365350 0.996462 3.577549 10.028928 0.483776 1.250401 -0.716136 0.008190 0.002450 -0.034576 0.035618 0.006867 -0.001387 0.000503 -0.008235 0.037322 -0.014306 0.001781 0.012525 1.755647 1.566694 0.148084 -0.198925 1.729693 -0.045805 1.970555 -0.000005 18 H 6.856090 7.867009 1.164804 0.111594 1.131279 0.91883106E+01 0.92976396E+02 1.765655 1.749967 -1.076012 2.363117 0.996659 3.572716 10.011287 0.484299 1.249842 -0.716236 -0.003570 -0.006470 0.033943 0.034738 0.008863 0.001058 0.000714 -0.011301 0.038656 -0.016965 0.003924 0.013040 1.746309 1.557663 0.140656 -0.174747 1.737784 -0.025993 1.943479 -0.000005 19 H 9.559297 14.821729 10.251766 0.133987 1.040950 0.76783143E+01 0.74163083E+02 1.663518 1.597783 -0.874057 2.474694 0.999071 3.278825 8.927737 0.508608 1.246812 -0.717865 -0.005695 -0.027684 -0.022994 0.036435 0.007478 -0.006810 0.008348 -0.013494 0.028780 -0.018305 0.003218 0.015087 1.671646 1.387232 0.128141 0.031143 1.999312 0.260115 1.628394 -0.000006 20 H 10.663889 16.751810 9.589719 0.087363 1.253023 0.93109211E+01 0.95106676E+02 1.923938 1.783484 -1.210302 2.288171 0.995302 3.821200 10.973928 0.468070 1.281082 -0.707512 0.017769 -0.003691 -0.043414 0.047055 0.002568 -0.007709 0.012466 -0.010342 0.017597 -0.015578 -0.001801 0.017379 1.985992 1.800503 0.131158 -0.434251 1.614143 -0.171715 2.543332 -0.000002 21 H 8.596668 12.114474 0.579913 0.109399 0.986899 0.67866733E+01 0.64730268E+02 1.711740 1.577046 -1.053944 2.384032 0.996517 3.616626 10.387159 0.467297 1.374241 -0.687933 0.002352 0.040229 0.030188 0.050351 0.008717 -0.002088 0.007927 -0.021054 0.007597 -0.016197 0.000220 0.015977 1.798889 1.411233 0.131769 0.060077 2.149593 0.481138 1.835840 0.000001 22 H 7.629583 10.144504 1.391293 0.122455 1.086650 0.82511144E+01 0.82441124E+02 1.802467 1.723235 -1.277043 2.274944 0.993851 3.763438 10.977257 0.454221 1.349608 -0.692697 -0.010415 -0.003994 0.034939 0.036677 0.006144 -0.006568 -0.005654 -0.011844 0.031465 -0.014460 -0.001350 0.015810 1.823777 1.588760 0.049310 -0.254578 1.589840 0.132613 2.292731 -0.000003 23 H 7.336282 10.749260 6.595577 0.113020 1.297973 0.98987608E+01 0.10169343E+03 1.904431 1.793767 -1.238041 2.285632 0.995464 3.623598 10.115384 0.489116 1.218941 -0.723246 -0.031061 0.006829 0.023342 0.039450 -0.004149 -0.010945 -0.002159 0.010350 0.033625 -0.013930 -0.003859 0.017789 1.930011 2.325916 -0.070316 -0.404127 1.535040 -0.094448 1.929077 -0.000005 24 H 9.196187 9.664554 7.518957 0.118851 1.049983 0.72153315E+01 0.69770998E+02 1.761320 1.607019 -1.277041 2.270065 0.994181 3.751031 10.791985 0.471922 1.342200 -0.693090 -0.004084 -0.018619 0.031731 0.037016 -0.005859 -0.005292 -0.006576 0.011023 -0.004637 -0.013111 0.003585 0.009525 1.853190 1.570934 -0.054537 0.051490 1.560525 -0.479393 2.428112 -0.000001 25 H 2.631849 10.453316 4.158947 0.104937 1.030238 0.74678530E+01 0.72875870E+02 1.744502 1.641161 -1.184513 2.307003 0.994954 3.792421 10.980391 0.464066 1.352502 -0.691393 0.030496 0.001773 -0.016479 0.034709 -0.007162 -0.001559 -0.008508 0.018851 0.005346 -0.016705 0.005516 0.011189 1.784047 2.091692 -0.076945 -0.451122 1.400003 -0.049009 1.860444 -0.000003 26 H 9.354193 11.419644 3.200721 0.102155 1.105341 0.81888392E+01 0.81869885E+02 1.830176 1.719160 -1.318372 2.236504 0.993968 3.972446 11.686190 0.452650 1.353449 -0.690465 0.001065 0.013317 -0.034695 0.037178 -0.003998 -0.006794 -0.006400 0.015453 0.040838 -0.017558 0.000378 0.017180 1.894191 1.619789 -0.014438 0.045529 1.651475 -0.362719 2.411309 -0.000002 27 H 3.783423 9.548750 5.973352 0.109109 1.083765 0.81538895E+01 0.80567399E+02 1.748178 1.670387 -1.172507 2.322841 0.995060 3.629846 10.251407 0.483071 1.283219 -0.707245 0.030896 0.005768 -0.016760 0.035619 -0.003625 -0.003553 -0.004509 0.012896 0.008991 -0.010929 0.003270 0.007660 1.770921 2.094930 -0.035502 -0.217294 1.430206 -0.210228 1.787626 -0.000002 28 H 2.299100 8.575988 8.116292 0.121772 0.958966 0.70874865E+01 0.68928930E+02 1.727638 1.647039 -1.343633 2.244210 0.992884 3.890189 11.604932 0.438783 1.435313 -0.674645 -0.032974 -0.007201 0.012102 0.035855 0.001335 0.004536 -0.007872 0.012644 -0.007617 -0.012561 0.002995 0.009566 1.768529 2.063103 -0.030782 -0.264086 1.480193 -0.157751 1.762291 -0.000002 29 H 3.511335 7.671423 9.997898 0.134986 0.917181 0.65392738E+01 0.62118954E+02 1.659104 1.572816 -1.234341 2.309060 0.994122 3.636147 10.602083 0.454521 1.418592 -0.678925 -0.033004 0.000332 0.017849 0.037523 -0.005318 -0.005240 -0.008311 0.020296 0.017510 -0.018067 0.006113 0.011955 1.702454 2.017352 -0.020854 -0.326136 1.428029 -0.017669 1.661981 0.000000 30 H 5.518811 6.827333 10.906346 0.082884 1.105438 0.80331607E+01 0.80071814E+02 1.844926 1.712589 -1.304747 2.239543 0.994108 4.017917 11.871190 0.448809 1.369151 -0.687249 -0.005074 -0.015434 0.041651 0.044707 0.002943 -0.002118 -0.011118 0.015816 0.011145 -0.016134 0.004269 0.011865 1.921797 1.555425 -0.040946 0.030614 1.721615 -0.360929 2.488351 0.000001 31 H 7.488462 7.610948 7.606069 0.101406 1.280767 0.94331734E+01 0.96539547E+02 1.948698 1.794328 -1.194570 2.309200 0.994659 3.722763 10.654281 0.467608 1.279903 -0.708632 0.041029 -0.002764 -0.030794 0.051374 -0.001095 -0.006800 -0.004127 0.024625 0.030844 -0.018232 0.002331 0.015901 2.022323 2.645300 -0.076879 -0.468173 1.605654 -0.044671 1.816016 -0.000003 32 H 5.626558 8.555402 6.652821 0.130899 1.123792 0.82207269E+01 0.80699051E+02 1.741707 1.644674 -1.025249 2.402397 0.997342 3.367923 9.218904 0.505670 1.233902 -0.720356 0.002022 0.014746 -0.031581 0.034912 -0.004902 -0.004189 -0.005934 0.014370 0.026659 -0.015148 0.003629 0.011519 1.772136 1.598610 -0.034274 0.021329 1.546635 -0.415359 2.171162 -0.000003 33 H 8.874078 2.893834 1.005514 0.107597 1.028251 0.75031141E+01 0.73523904E+02 1.761649 1.659359 -1.216361 2.289892 0.995104 3.855852 11.296059 0.454202 1.376165 -0.686363 -0.007386 -0.024778 0.025362 0.036218 0.004719 0.004673 -0.001872 -0.006721 0.027924 -0.011647 0.001117 0.010530 1.816321 1.515305 0.272014 -0.152036 2.082877 -0.511620 1.850780 -0.000001 34 H 1.384895 4.775019 1.762139 0.118130 1.077119 0.82309208E+01 0.80678411E+02 1.685092 1.641479 -0.831357 2.484319 0.999150 3.332643 9.061934 0.509030 1.227591 -0.722584 0.008877 -0.000704 0.038062 0.039090 0.009807 0.003948 -0.001317 -0.013106 0.039961 -0.018977 0.005080 0.013896 1.671820 1.478607 0.064035 0.201201 1.491567 -0.001679 2.045285 -0.000006 35 H 2.898972 12.648458 10.450878 0.106160 1.123847 0.84503177E+01 0.82930059E+02 1.693943 1.630284 -0.841805 2.468103 0.999088 3.352186 8.962455 0.529154 1.179464 -0.733764 0.010505 0.021550 -0.025931 0.035315 0.010802 0.001789 -0.005141 -0.010711 0.040498 -0.019359 0.004149 0.015210 1.698761 1.463268 0.249535 -0.074282 2.012328 -0.261196 1.620686 -0.000008 36 H 10.428586 10.831609 9.674342 0.114660 1.112798 0.82283450E+01 0.81411486E+02 1.772546 1.674825 -1.085558 2.358322 0.996827 3.602951 10.151014 0.484257 1.278372 -0.708580 -0.006585 -0.000575 -0.039649 0.040196 0.005323 0.002001 -0.007157 -0.009581 0.039691 -0.014650 -0.001440 0.016090 1.801712 1.463970 0.081347 0.212702 1.561476 0.225035 2.379691 -0.000003 37 H 2.477041 6.854360 1.411204 0.107497 1.140461 0.92285062E+01 0.93463695E+02 1.773905 1.752461 -1.068689 2.367078 0.996472 3.580614 10.030241 0.484616 1.247948 -0.716672 0.008077 0.002427 0.035192 0.036189 0.007022 0.001374 -0.000540 -0.008088 0.036902 -0.014333 0.001948 0.012385 1.755694 1.566579 0.148008 0.199084 1.729431 0.045870 1.971072 -0.000005 38 H 3.966347 14.300606 11.279680 0.112384 1.129054 0.91656867E+01 0.92691789E+02 1.763320 1.747798 -1.072304 2.364853 0.996722 3.569799 10.000628 0.484597 1.249824 -0.716228 -0.003600 -0.006404 -0.033687 0.034478 0.008519 -0.001160 -0.000797 -0.011406 0.038640 -0.016706 0.003643 0.013063 1.744037 1.555974 0.140519 0.174264 1.735943 0.026011 1.940193 -0.000004 39 H 3.783039 8.388130 2.192718 0.134287 1.040448 0.76742404E+01 0.74113500E+02 1.662929 1.597309 -0.869858 2.476501 0.999114 3.277932 8.924532 0.508710 1.246734 -0.717880 -0.005793 -0.027860 0.022868 0.036506 0.007544 0.006628 -0.008219 -0.013419 0.029067 -0.018229 0.003232 0.014996 1.671028 1.386868 0.128045 -0.031095 1.998357 -0.259789 1.627857 -0.000006 40 H 4.887632 10.318211 2.854765 0.086598 1.255989 0.93356375E+01 0.95400296E+02 1.924933 1.784234 -1.209009 2.287874 0.995234 3.824594 10.977748 0.468715 1.278766 -0.707996 0.018217 -0.003744 0.043598 0.047399 0.002463 0.007587 -0.012335 -0.010546 0.018076 -0.015396 -0.001948 0.017344 1.987112 1.801363 0.131265 0.434763 1.614759 0.171877 2.545213 -0.000002 41 H 5.706925 18.548071 11.864571 0.109040 0.987409 0.67924873E+01 0.64826737E+02 1.715285 1.579971 -1.068137 2.378499 0.996300 3.623665 10.424922 0.465672 1.378163 -0.687155 0.002674 0.040367 -0.030041 0.050389 0.008522 0.002079 -0.007907 -0.021129 0.007701 -0.016094 0.000189 0.015906 1.802824 1.413691 0.132245 -0.060299 2.154825 -0.482996 1.839957 0.000001 42 H 4.739840 16.578102 11.053191 0.122501 1.086955 0.82569193E+01 0.82547209E+02 1.806043 1.726403 -1.291375 2.269391 0.993687 3.767406 11.006651 0.452610 1.353622 -0.691901 -0.010567 -0.004251 -0.034864 0.036678 0.006018 0.006552 0.005665 -0.011868 0.031337 -0.014370 -0.001383 0.015753 1.827478 1.591601 0.049449 0.255495 1.592663 -0.133070 2.298171 -0.000002 43 C 1.208305 5.328305 8.275582 0.557971 24.475752 0.27180428E+03 0.57428815E+04 7.766346 5.834595 0.062109 2.065082 0.999796 23.058392 65.063477 0.617214 0.469674 -1.021738 -0.037976 0.042172 0.036008 0.067210 0.035421 -0.002677 -0.045473 -0.117837 -0.056764 -0.062407 -0.033205 0.095612 9.206393 11.827021 -2.607936 -2.087771 6.077914 2.645424 9.714245 -0.000000 44 C 2.409519 4.691379 7.643402 -0.016203 36.730411 0.42275578E+03 0.98301967E+04 9.618114 6.851733 -0.064370 1.985109 0.999384 27.270563 76.953736 0.632544 0.416431 -1.068470 0.030885 -0.015210 -0.029523 0.045353 0.006616 -0.001504 -0.007538 -0.016034 -0.017607 -0.009182 -0.006798 0.015980 11.856455 14.495930 -3.726030 -2.803684 7.574695 4.321418 13.498741 -0.000005 45 C 2.358467 4.224300 6.354154 -0.105817 34.791270 0.43073480E+03 0.10137956E+05 9.307321 6.956616 -0.009379 1.964451 0.999682 29.659577 86.280032 0.617658 0.421325 -1.057441 0.023793 0.004924 0.011494 0.026879 0.003989 0.020990 -0.007932 -0.009753 -0.015945 -0.026931 0.008951 0.017980 10.851557 11.961926 -2.936717 -2.008267 7.323636 4.209599 13.269109 -0.000008 46 C 3.476194 3.616968 5.791663 -0.143130 36.048616 0.45793614E+03 0.10926939E+05 9.586280 7.209637 0.036670 1.989413 0.999050 29.645541 86.379188 0.603058 0.425650 -1.056435 -0.008268 0.001982 0.018310 0.020188 -0.000510 -0.005209 0.009411 -0.033984 0.029502 -0.022772 0.001989 0.020783 11.167040 13.957397 -3.295384 -1.633190 7.333090 3.697860 12.210633 -0.000007 47 C 4.679620 3.573219 6.493532 0.129631 34.907347 0.37685556E+03 0.85217866E+04 9.389800 6.513577 -0.138074 1.974278 0.999163 25.715065 71.754036 0.641586 0.422178 -1.063928 0.004657 -0.002351 -0.014165 0.015095 -0.008587 -0.010845 0.016923 0.026293 -0.029154 -0.026034 -0.001582 0.027615 11.896920 14.340359 -4.406246 -3.381709 7.936695 4.751034 13.413706 -0.000009 48 C 4.716512 4.066033 7.782780 -0.149685 36.724330 0.46999044E+03 0.11286588E+05 9.679586 7.271056 0.107942 2.002808 0.999404 30.110631 87.988473 0.604638 0.421830 -1.058919 -0.022639 0.023050 0.004324 0.032596 0.002479 0.014124 -0.001842 0.033500 -0.068357 -0.026712 -0.005187 0.031899 11.448132 12.523074 -3.222125 -1.934367 7.869397 4.420531 13.951924 -0.000011 49 C 3.552284 4.639910 8.360204 -0.122003 34.572134 0.46896673E+03 0.11305457E+05 9.386577 7.342446 -0.098436 1.931408 0.999610 30.572601 90.805230 0.589372 0.431093 -1.048564 0.013991 -0.004224 -0.029620 0.033030 0.006776 -0.005612 -0.001294 -0.021184 0.053057 -0.022056 0.003218 0.018838 10.707778 13.812879 -2.949028 -1.251051 7.149911 2.958241 11.160543 -0.000006 50 C 8.765895 15.862688 5.963397 -0.117423 40.661945 0.43132376E+03 0.10119816E+05 10.298907 6.906067 0.174663 2.027703 0.999779 29.217575 83.895801 0.629575 0.414657 -1.065387 -0.019947 0.015909 0.003029 0.025693 0.016923 0.018191 -0.016714 0.003332 -0.017808 -0.034957 0.014418 0.020539 13.494599 14.862514 -5.671557 -6.222079 10.274824 6.947146 15.346459 -0.000014 51 C 8.877225 15.165286 4.813526 -0.158878 43.584142 0.48405609E+03 0.11717079E+05 10.924600 7.425463 -0.021256 1.967604 0.998520 30.202294 88.773261 0.592379 0.427152 -1.055001 0.014624 -0.010035 -0.007913 0.019421 0.002646 0.007081 -0.003511 0.018817 -0.036502 -0.015250 -0.002101 0.017351 14.281109 16.292628 -5.927901 -6.395362 10.894118 6.896715 15.656580 -0.000006 52 C 10.110199 14.623577 4.241080 0.173167 32.866402 0.38479586E+03 0.87592862E+04 9.121636 6.652631 -0.110555 1.987339 0.999262 25.583317 71.957811 0.623850 0.431308 -1.056746 -0.009249 0.000102 0.013687 0.016519 0.001477 0.001176 0.005009 0.013183 -0.026517 -0.011527 0.000193 0.011335 11.222206 15.153030 -3.913053 -3.120410 7.341160 3.526050 11.172429 -0.000007 53 C 10.089196 14.116610 2.954321 -0.189961 34.952635 0.49350199E+03 0.11988216E+05 9.398708 7.496947 0.040219 1.992375 0.998025 30.098066 88.254026 0.590377 0.427082 -1.056397 0.002491 -0.009276 -0.008959 0.013134 0.004080 0.000594 -0.011450 0.014689 -0.061480 -0.025268 0.006454 0.018814 10.732231 13.078011 -2.287487 -1.934356 7.217071 2.758963 11.901613 -0.000001 54 C 11.309454 13.610929 2.419208 0.089761 27.327298 0.35473908E+03 0.79749024E+04 8.061919 6.409577 0.155762 2.065933 0.999425 26.573487 76.206484 0.627348 0.434291 -1.046680 0.016367 0.016468 0.044079 0.049820 0.031398 0.003827 -0.016433 -0.071565 0.022057 -0.052792 0.004009 0.048783 9.078652 11.785085 -1.648038 -0.587237 5.946192 1.750214 9.504678 -0.000001 55 C 3.790753 14.081868 4.340636 0.098282 27.245537 0.34597459E+03 0.77143869E+04 7.992631 6.289779 0.096103 2.044778 0.999668 26.320454 74.697113 0.640606 0.428803 -1.052053 -0.012922 -0.023152 -0.053854 0.060027 0.023804 0.021369 -0.019369 -0.038532 0.019153 -0.048070 0.015841 0.032229 8.968303 11.889799 -1.957769 -0.738189 5.745416 2.167826 9.269696 -0.000006 56 C 11.344527 14.617143 4.920549 -0.186639 32.830018 0.43795288E+03 0.10299020E+05 8.856504 6.950592 0.264261 2.062016 0.999687 29.310492 83.844311 0.629637 0.413664 -1.067640 -0.012737 0.004126 -0.000921 0.013421 0.002668 -0.004124 0.001440 -0.033090 0.046952 -0.025023 0.008768 0.016255 9.996761 14.327090 -2.543903 -1.116698 6.334748 2.448692 9.328446 -0.000010 57 C 3.740446 2.256907 1.475916 0.552677 23.859243 0.26951853E+03 0.56914908E+04 7.663398 5.811623 -0.078627 2.019017 0.999477 23.173524 65.706141 0.617208 0.469935 -1.019996 -0.031613 -0.051860 0.011864 0.061884 -0.057592 0.028609 -0.001772 0.066919 -0.072463 -0.059783 -0.025018 0.084801 9.108719 6.885228 4.007743 -1.397414 11.784194 -1.256741 8.656734 -0.000002 58 C 4.456057 3.453558 0.960714 -0.023821 35.376934 0.46550231E+03 0.11086371E+05 9.424781 7.237128 -0.027028 1.997484 0.999245 27.687539 79.033467 0.609532 0.421931 -1.065125 0.017944 0.042543 -0.009947 0.047231 -0.000940 0.000439 0.005840 0.011978 0.008157 -0.010098 0.004702 0.005395 11.145297 8.453947 5.382198 -2.102278 14.686258 -2.057230 10.295686 -0.000002 59 C 6.234091 10.008106 12.053727 -0.093996 32.196471 0.46652743E+03 0.11227574E+05 9.013156 7.373484 -0.069252 1.956664 0.998885 29.850036 88.469922 0.582368 0.437018 -1.045403 0.015490 0.024315 0.005845 0.029416 -0.009155 0.005148 0.014985 0.020234 -0.004863 -0.024027 0.009523 0.014504 10.043936 7.872991 4.106434 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-0.069596 0.009292 0.060304 10.029436 6.969522 2.125586 -2.054035 11.946781 -0.147564 11.172004 -0.000001 101 N 6.664689 7.164455 9.383141 -0.226301 35.473564 0.51403420E+03 0.12395023E+05 9.007132 7.339245 -0.014376 2.021912 0.999069 27.779047 76.624049 0.646411 0.392954 -1.097755 -0.107839 0.061596 -0.069263 0.142200 0.034724 -0.038561 0.007884 -0.022417 0.094800 -0.065877 0.013582 0.052294 10.101394 13.255465 -1.396933 -0.100095 6.480935 -2.106422 10.567784 -0.000002 102 N 4.663876 11.352735 1.229515 -0.234353 35.018822 0.52074812E+03 0.12601617E+05 8.964101 7.414677 -0.084209 2.001471 0.998068 27.870362 77.090460 0.639322 0.395902 -1.095367 -0.071043 -0.122916 -0.051626 0.151065 -0.036469 -0.005375 -0.045369 0.020690 0.102188 -0.070661 0.009843 0.060819 10.040960 6.976852 2.128840 2.056819 11.960733 0.148491 11.185295 -0.000002 103 O 1.327824 5.752922 9.460297 -0.548534 39.488703 0.61162895E+03 0.15185545E+05 9.243177 7.691138 0.111307 2.095072 0.993683 27.697221 73.997631 0.680204 0.362681 -1.136048 -0.023795 0.002303 -0.035762 0.043017 -0.007057 -0.022365 0.017302 -0.053856 0.109833 -0.051063 0.000548 0.050515 10.553810 9.716112 -1.910129 -2.843779 8.325031 3.346451 13.620285 -0.000000 104 O 8.775165 5.338599 7.625980 -0.599859 32.072176 0.51126143E+03 0.12096377E+05 7.830809 6.885608 0.993588 2.345108 0.999206 28.172365 72.667810 0.744425 0.347755 -1.151936 0.014074 0.011964 0.002733 0.018673 0.024273 0.058403 -0.048690 0.009947 -0.163553 -0.106817 0.045210 0.061607 8.348489 12.160828 -1.005508 1.618312 5.751315 0.515819 7.133325 -0.000009 105 O 3.374318 1.327895 0.686936 -0.545922 35.109364 0.55515234E+03 0.13399611E+05 8.412913 7.221508 0.626098 2.266107 0.995711 27.050748 70.329116 0.720363 0.352269 -1.148954 -0.004731 0.019802 0.020918 0.029190 0.017035 0.028390 0.025051 -0.042743 -0.061587 -0.045641 -0.007746 0.053386 9.458092 6.965178 2.943010 0.216425 12.285983 1.656943 9.123114 -0.000006 106 O 3.405070 2.264627 2.695475 -0.551919 35.582470 0.57359815E+03 0.13973703E+05 8.565175 7.412740 0.512685 2.224567 0.995209 27.408033 71.845028 0.699876 0.359237 -1.142092 -0.000814 -0.000583 -0.010506 0.010553 -0.037435 -0.011033 -0.018535 0.058566 0.132457 -0.073531 0.025315 0.048216 9.373622 7.583190 1.613293 -1.766983 8.049164 -0.950576 12.488513 -0.000004 107 O 7.104082 12.186529 2.984187 -0.548030 39.491320 0.61163844E+03 0.15187001E+05 9.246985 7.693655 0.105970 2.093512 0.993493 27.694176 74.010965 0.679715 0.362912 -1.135780 -0.023653 0.002025 0.036047 0.043162 -0.006934 0.022587 -0.017625 -0.054073 0.110578 -0.051354 0.000360 0.050993 10.559047 9.720966 -1.911884 2.847322 8.328717 -3.348874 13.627458 0.000000 108 O 5.885423 11.772204 4.818504 -0.598160 31.996363 0.50972554E+03 0.12050469E+05 7.817134 6.873993 0.990959 2.344674 0.999197 28.141144 72.548608 0.745290 0.347627 -1.152090 0.015928 0.011959 -0.003676 0.020254 0.024234 -0.059041 0.048675 0.011421 -0.164757 -0.107422 0.044636 0.062786 8.333613 12.137996 -1.003095 -1.615963 5.741974 -0.514299 7.120868 -0.000009 109 O 9.150575 7.761492 11.757548 -0.544768 35.083111 0.55462695E+03 0.13383860E+05 8.409094 7.218426 0.626734 2.266584 0.995687 27.039612 70.293789 0.720461 0.352302 -1.148919 -0.004855 0.019989 -0.021224 0.029557 0.017340 -0.027990 -0.024455 -0.043401 -0.061729 -0.045234 -0.007977 0.053211 9.453456 6.962086 2.940782 -0.217124 12.279945 -1.657868 9.118337 -0.000006 110 O 9.181328 8.698226 9.749009 -0.551391 35.585677 0.57364897E+03 0.13976010E+05 8.568125 7.415173 0.507949 2.223341 0.995099 27.402462 71.845910 0.699425 0.359441 -1.141868 -0.000926 -0.000586 0.010803 0.010859 -0.037084 0.011270 0.018752 0.057666 0.131467 -0.072955 0.024915 0.048040 9.376921 7.586013 1.614065 1.767342 8.052376 0.950753 12.492374 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000468 The total net atomic charge of the unit cell is 0.000004 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= 15455 The rms potential error without charges in kcal/mol is= 4.17309 The rms potential error with partial charges in kcal/mol is= 0.48289 The RRMSE value at monopole order= 0.11572 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.49944 The RRMSE value at monopole order with cloud penetration is= 0.11968 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32018 The RRMSE value at dipole order= 0.07673 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31903 The RRMSE value at dipole order with cloud penetration= 0.07645 ****************************************************** 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.