202 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.879100 0.000000 0.000000 }, { -4.939518 16.781961 0.000000 }, { 0.000000 -0.745497 18.166110 }] Zn -1.943987 11.636374 0.063036 0.924671 Zn 2.995551 4.772838 9.020019 0.924985 Zn 6.883569 4.400090 18.103074 0.924670 Zn 1.944031 11.263626 9.146091 0.924985 Zn -2.469759 8.390980 0.000000 1.028996 Zn 2.469791 8.018232 9.083055 1.028586 H 1.203304 15.573915 1.547753 0.123434 H -1.667562 15.008638 16.958064 0.110498 H 2.408543 8.854267 16.191454 0.109939 H 0.665868 8.462016 1.458739 0.112181 H -1.165725 3.894447 14.124151 0.110710 H 4.958344 11.607829 15.096037 0.115295 H 6.108264 7.923683 14.086002 0.113336 H 0.028665 7.561289 15.146903 0.113215 H 6.142827 0.835298 7.535302 0.123033 H 3.271960 0.655078 10.291101 0.110105 H 7.348088 6.809449 11.057711 0.110231 H 5.605417 7.947196 7.624316 0.112666 H 3.773840 11.769269 13.125014 0.110752 H 0.018779 4.055887 12.153128 0.115678 H 1.168713 7.740032 13.163163 0.113767 H 4.968216 8.102427 12.102262 0.114294 H 3.736278 0.462549 16.618357 0.123434 H 6.607144 1.027826 1.208046 0.110499 H 2.531039 7.182197 1.974656 0.109939 H 4.273714 7.574448 16.707371 0.112181 H 6.105307 12.142017 4.041959 0.110710 H -0.018762 4.428635 3.070073 0.115295 H -1.168682 8.112781 4.080108 0.113336 H 4.910917 8.475175 3.019207 0.113215 H -1.203245 15.201166 10.630808 0.123033 H 1.667622 15.381386 7.875009 0.110105 H -2.408506 9.227015 7.108399 0.110231 H -0.665835 8.089268 10.541794 0.112666 H 1.165742 4.267195 5.041096 0.110752 H 4.920803 11.980577 6.012982 0.115677 H 3.770869 8.296432 5.002947 0.113767 H -0.028634 7.934037 6.063848 0.114294 H 0.362588 12.508236 15.074238 0.316773 H -0.577904 11.417636 15.232283 0.312647 H 1.115372 10.914520 13.751745 0.098224 H 0.549302 12.040086 12.823457 0.102982 H -1.383052 10.823202 12.541882 0.155558 H -0.130384 10.010274 12.067747 0.184952 H -0.794260 9.691668 13.452004 0.154078 H -1.869099 13.170418 15.214117 0.103354 H -2.040009 12.537523 13.788077 0.101758 H -0.557153 14.049970 12.919737 0.161009 H -1.709055 14.818674 13.653648 0.168967 H -0.312150 14.652733 14.343960 0.151912 H 5.302120 3.155479 12.174927 0.315459 H 4.361632 4.246080 12.016882 0.313764 H 6.054911 4.749195 13.497420 0.098109 H 5.488836 3.623629 14.425708 0.102716 H 3.556486 4.840514 14.707283 0.156666 H 4.809158 5.653442 15.181418 0.185452 H 4.145283 5.972047 13.797161 0.153763 H 3.070430 2.493297 12.035048 0.104324 H 2.899523 3.126193 13.461088 0.101555 H 4.382373 1.613745 14.329428 0.162287 H 3.230468 0.845042 13.595517 0.169048 H 4.627373 1.010983 12.905205 0.150874 H 4.576994 3.528228 3.091872 0.316773 H 5.517486 4.618828 2.933827 0.312647 H 3.824210 5.121944 4.414365 0.098224 H 4.390280 3.996378 5.342653 0.102982 H 6.322634 5.213262 5.624228 0.155558 H 5.069966 6.026190 6.098363 0.184952 H 5.733842 6.344796 4.714106 0.154078 H 6.808681 2.866046 2.951993 0.103354 H 6.979591 3.498941 4.378033 0.101758 H 5.496735 1.986494 5.246373 0.161009 H 6.648637 1.217790 4.512462 0.168967 H 5.251732 1.383731 3.822150 0.151912 H -0.362538 12.880985 5.991183 0.315459 H 0.577950 11.790384 6.149228 0.313764 H -1.115329 11.287269 4.668690 0.098109 H -0.549254 12.412835 3.740402 0.102716 H 1.383096 11.195950 3.458827 0.156666 H 0.130424 10.383022 2.984692 0.185453 H 0.794299 10.064417 4.368949 0.153763 H 1.869152 13.543167 6.131062 0.104324 H 2.040059 12.910271 4.705022 0.101555 H 0.557209 14.422719 3.836682 0.162287 H 1.709114 15.191422 4.570593 0.169048 H 0.312209 15.025481 5.260905 0.150874 C -0.590744 13.965136 0.428720 0.569728 C -0.285477 15.426751 0.202007 -0.016210 C 0.713302 16.055433 0.921022 -0.137465 C -0.991831 15.418053 17.450365 -0.125953 C 0.163024 9.260365 17.517035 0.603156 C 1.339623 8.405320 17.856559 -0.015560 C 2.431264 8.366301 16.983496 -0.112344 C 1.385066 8.433766 0.871247 -0.094602 C -1.382074 5.579979 16.170018 0.609912 C -0.666827 5.699641 14.857153 -0.019501 C -0.680660 4.666906 13.940491 -0.126228 C 4.960318 10.896381 14.496374 -0.124186 C 5.666671 9.741370 14.800838 -0.021328 C 5.648887 8.707993 13.891624 -0.109296 C 0.024712 6.850512 14.547239 -0.100837 C 6.435265 9.617889 16.084092 0.603820 C 4.348785 2.444076 8.654335 0.570654 C 4.654047 0.982462 8.881048 -0.017220 C 5.652822 0.353780 8.162033 -0.135000 C 3.947690 0.245663 9.798800 -0.126810 C 5.102568 6.403351 9.732130 0.603795 C 6.279171 7.258396 9.392606 -0.014595 C 7.370811 7.297415 10.265669 -0.112627 C 6.324616 7.975446 8.211808 -0.095467 C 3.557484 10.083737 11.079147 0.610622 C 4.272731 9.964074 12.392012 -0.020631 C 4.258902 10.996810 13.308674 -0.125390 C 0.020756 4.767335 12.752791 -0.124115 C 0.727114 5.922345 12.448327 -0.021271 C 0.709334 6.955722 13.357541 -0.108178 C 4.964266 8.813203 12.701926 -0.099821 C 1.495708 6.045827 11.165073 0.604944 C 5.530326 2.071328 17.737390 0.569728 C 5.225059 0.609713 17.964103 -0.016210 C 4.226280 -0.018969 17.245088 -0.137465 C 5.931413 0.618411 0.715745 -0.125953 C 4.776558 6.776099 0.649075 0.603156 C 3.599959 7.631144 0.309551 -0.015560 C 2.508318 7.670163 1.182614 -0.112343 C 3.554516 7.602698 17.294863 -0.094602 C 6.321656 10.456485 1.996092 0.609912 C 5.606409 10.336823 3.308957 -0.019501 C 5.620242 11.369558 4.225619 -0.126228 C -0.020736 5.140083 3.669736 -0.124186 C -0.727089 6.295094 3.365272 -0.021328 C -0.709305 7.328471 4.274486 -0.109296 C 4.914870 9.185952 3.618871 -0.100837 C -1.495683 6.418575 2.082018 0.603820 C 0.590797 13.592388 9.511775 0.570654 C 0.285535 15.054002 9.285062 -0.017220 C -0.713240 15.682684 10.004077 -0.135000 C 0.991892 15.790801 8.367310 -0.126811 C -0.162986 9.633113 8.433980 0.603795 C -1.339589 8.778068 8.773504 -0.014595 C -2.431229 8.739049 7.900441 -0.112627 C -1.385034 8.061018 9.954302 -0.095467 C 1.382098 5.952727 7.086963 0.610622 C 0.666851 6.072390 5.774098 -0.020631 C 0.680680 5.039654 4.857436 -0.125390 C 4.918826 11.269129 5.413319 -0.124114 C 4.212468 10.114119 5.717783 -0.021271 C 4.230248 9.080742 4.808569 -0.108178 C -0.024684 7.223261 5.464184 -0.099821 C 3.443874 9.990637 7.001037 0.604944 C 0.303311 11.368895 13.475620 0.017122 C -0.576919 10.389189 12.828907 -0.467358 C -1.408734 12.972561 14.383926 0.021922 C -0.957257 14.232165 13.771728 -0.483356 C 5.242848 4.294820 13.773545 0.018139 C 4.362622 5.274527 14.420258 -0.469653 C 3.530796 2.691155 12.865239 0.020739 C 3.982269 1.431550 13.477437 -0.483881 C 4.636271 4.667569 4.690490 0.017122 C 5.516501 5.647275 5.337203 -0.467358 C 6.348316 3.063903 3.782184 0.021922 C 5.896839 1.804299 4.394382 -0.483356 C -0.303266 11.741644 4.392565 0.018139 C 0.576960 10.761937 3.745852 -0.469653 C 1.408786 13.345309 5.300871 0.020739 C 0.957313 14.604914 4.688673 -0.483880 O -1.438371 12.695750 17.792251 -0.588805 O -0.059249 13.350032 1.341749 -0.564805 O -0.843656 9.975768 0.166038 -0.609522 O 0.199578 9.992829 16.524984 -0.580979 O 7.828209 4.528247 16.378746 -0.553571 O -1.236850 6.511529 16.992398 -0.571972 O -3.171169 10.692103 16.685209 -0.567983 O 6.740527 8.464311 16.435425 -0.556986 O 3.501159 2.967966 9.456914 -0.589576 O 4.880282 3.059180 7.741306 -0.564907 O 4.095888 6.433445 8.917017 -0.610435 O 5.139119 5.670887 10.724181 -0.581755 O 2.888671 11.135469 10.870419 -0.554594 O 3.702705 9.152187 10.256767 -0.571202 O 1.768369 4.971613 10.563956 -0.568259 O 1.800975 7.199404 10.813740 -0.558000 O 6.377953 3.340714 0.373859 -0.588804 O 4.998831 2.686432 16.824361 -0.564804 O 5.783238 6.060696 18.000072 -0.609521 O 4.740004 6.043635 1.641126 -0.580979 O -2.888627 11.508217 1.787364 -0.553571 O 6.176432 9.524935 1.173712 -0.571972 O 8.110751 5.344361 1.480901 -0.567983 O -1.800945 7.572153 1.730685 -0.556986 O 1.438423 13.068498 8.709196 -0.589576 O 0.059300 12.977284 10.424804 -0.564906 O 0.843694 9.603019 9.249093 -0.610435 O -0.199537 10.365577 7.441929 -0.581755 O 2.050911 4.900995 7.295691 -0.554594 O 1.236877 6.884277 7.909343 -0.571202 O 3.171213 11.064851 7.602154 -0.568259 O 3.138607 8.837060 7.352370 -0.558000 N -0.288446 12.047955 14.660051 -0.238644 N 4.651088 3.615761 12.589114 -0.237484 N 5.228028 3.988509 3.506059 -0.238644 N 0.288494 12.420703 5.576996 -0.237483 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 -1.943987 11.636374 0.063036 0.924671 90.044169 0.18591581E+04 0.59331234E+05 16.884590 14.420492 -0.049027 1.854331 0.998808 46.264319 128.345345 0.457577 0.419445 -1.125360 -0.016051 0.030945 0.011068 0.036575 -0.044885 0.017418 -0.012024 0.022090 -0.033019 -0.040786 -0.017393 0.058180 20.061882 17.690031 4.355873 -1.159418 24.157735 0.137259 18.337880 0.000001 2 Zn 2.995551 4.772838 9.020019 0.924985 89.928348 0.18561507E+04 0.59206619E+05 16.865636 14.405102 -0.046376 1.855444 0.998845 46.232793 128.193817 0.458035 0.419228 -1.125594 -0.015915 -0.030641 -0.011179 0.036292 0.045194 -0.017463 -0.011690 0.022111 -0.033067 -0.041114 -0.017254 0.058368 20.038178 17.669074 -4.348916 1.158756 24.127607 0.137740 18.317852 0.000001 3 Zn 6.883569 4.400090 18.103074 0.924670 90.044186 0.18591586E+04 0.59331258E+05 16.884597 14.420498 -0.049030 1.854330 0.998808 46.264318 128.345378 0.457576 0.419445 -1.125360 0.016051 -0.030945 -0.011068 0.036575 -0.044885 0.017418 -0.012024 0.022091 -0.033020 -0.040786 -0.017394 0.058180 20.061891 17.690039 4.355877 -1.159419 24.157747 0.137259 18.337887 0.000001 4 Zn 1.944031 11.263626 9.146091 0.924985 89.928353 0.18561508E+04 0.59206624E+05 16.865637 14.405103 -0.046376 1.855444 0.998845 46.232793 128.193827 0.458035 0.419228 -1.125594 0.015915 0.030641 0.011179 0.036292 0.045194 -0.017464 -0.011690 0.022111 -0.033067 -0.041114 -0.017254 0.058368 20.038180 17.669076 -4.348916 1.158756 24.127611 0.137740 18.317854 0.000001 5 Zn -2.469759 8.390980 0.000000 1.028996 78.505751 0.14371385E+04 0.43321515E+05 16.737602 13.824125 0.127446 1.918469 0.998789 44.508797 122.921125 0.407468 0.498664 -1.069833 -0.000000 0.000000 0.000000 0.000000 0.021250 0.008048 0.036948 0.146889 0.082838 -0.100181 0.032195 0.067986 20.466242 19.543889 -1.627667 -1.150163 17.932842 -2.204160 23.921996 0.000005 6 Zn 2.469791 8.018232 9.083055 1.028586 78.546212 0.14378769E+04 0.43347304E+05 16.739845 13.825133 0.102351 1.912570 0.998764 44.511335 122.914272 0.407584 0.498481 -1.069982 0.000000 0.000000 -0.000000 0.000000 -0.022808 -0.008304 0.036581 0.147428 0.081668 -0.100418 0.031391 0.069027 20.469669 19.545317 1.629968 1.145903 17.933555 -2.209626 23.930135 0.000005 7 H 1.203304 15.573915 1.547753 0.123434 1.201967 0.88341310E+01 0.88448900E+02 1.845257 1.723020 -1.525375 2.196610 0.995193 3.410993 9.483221 0.485433 1.260224 -0.715317 0.020167 -0.014838 0.018945 0.031397 0.001347 0.014787 -0.001014 0.009304 -0.010125 -0.014311 -0.002748 0.017059 1.884543 1.608241 -0.191425 0.335397 2.049939 -0.433437 1.995447 -0.000001 8 H -1.667562 15.008638 16.958064 0.110498 1.184670 0.85830739E+01 0.84608779E+02 1.757881 1.643468 -0.969355 2.413134 0.998373 3.382677 9.080590 0.526529 1.180079 -0.733261 -0.030393 -0.014354 -0.018032 0.038143 0.001873 0.016649 -0.002692 0.008488 -0.000900 -0.015684 -0.003182 0.018866 1.806268 1.728309 0.359177 0.330567 1.956427 0.284795 1.734069 -0.000001 9 H 2.408543 8.854267 16.191454 0.109939 1.057138 0.78616215E+01 0.77099645E+02 1.727572 1.650012 -1.055677 2.372313 0.997583 3.603550 10.193288 0.480920 1.298653 -0.703984 0.001862 0.017758 -0.032160 0.036784 -0.001310 -0.004972 -0.006238 0.008413 0.035096 -0.012369 -0.002239 0.014607 1.756590 1.598786 -0.091655 0.034862 1.567838 -0.386305 2.103147 -0.000001 10 H 0.665868 8.462016 1.458739 0.112181 0.962739 0.68179416E+01 0.65459851E+02 1.708317 1.599128 -1.283138 2.269291 0.993993 3.813450 11.186535 0.453565 1.406515 -0.680227 -0.029228 -0.000704 0.021693 0.036406 -0.004102 -0.005566 -0.004764 0.006511 0.017858 -0.010979 0.001334 0.009644 1.788084 2.125354 -0.056911 -0.470243 1.385615 -0.007692 1.853284 -0.000001 11 H -1.165725 3.894447 14.124151 0.110710 1.187429 0.87061320E+01 0.85524114E+02 1.709924 1.616788 -1.040749 2.378009 0.997876 3.329344 8.719248 0.553771 1.125932 -0.747159 -0.017730 -0.033522 0.005966 0.038388 0.011058 -0.002937 0.007199 -0.023567 -0.009073 -0.016883 -0.002267 0.019150 1.736394 1.789772 0.392543 -0.197688 1.898028 -0.136928 1.521383 -0.000001 12 H 4.958344 11.607829 15.096037 0.115295 1.132545 0.83168426E+01 0.80686192E+02 1.653652 1.578984 -1.007238 2.398596 0.998342 3.234901 8.390365 0.561613 1.124161 -0.748238 -0.002269 0.030481 0.025203 0.039616 -0.009059 0.003308 0.006693 -0.025009 -0.000504 -0.017053 -0.000195 0.017249 1.668374 1.472624 0.033955 0.107031 1.774132 0.372307 1.758366 -0.000001 13 H 6.108264 7.923683 14.086002 0.113336 0.939560 0.68558696E+01 0.65136204E+02 1.615174 1.555691 -0.942494 2.432279 0.998562 3.482587 9.775298 0.487002 1.323779 -0.698876 0.018384 -0.032962 0.006304 0.038265 -0.010041 0.004513 0.004425 -0.019296 -0.010254 -0.015200 -0.000726 0.015926 1.631102 1.568954 -0.260469 0.140289 1.813374 -0.139144 1.510979 -0.000001 14 H 0.028665 7.561289 15.146903 0.113215 0.963421 0.69351767E+01 0.66762434E+02 1.695976 1.603095 -1.305344 2.258505 0.993615 3.815285 11.148088 0.457867 1.389608 -0.683384 0.000265 0.028663 0.024427 0.037661 0.005365 -0.005837 0.006312 -0.012438 -0.003276 -0.012942 0.002391 0.010552 1.740071 1.434157 0.013884 -0.052382 1.799108 0.444630 1.986948 -0.000001 15 H 6.142827 0.835298 7.535302 0.123033 1.207963 0.88859781E+01 0.89089591E+02 1.850236 1.727104 -1.526075 2.195588 0.995259 3.419417 9.510114 0.485312 1.258819 -0.715586 0.019785 0.014554 -0.018865 0.030970 -0.001075 -0.015172 -0.001187 0.009230 -0.010325 -0.014708 -0.002681 0.017388 1.889845 1.612225 0.192605 -0.337154 2.055956 -0.435851 2.001355 -0.000001 16 H 3.271960 0.655078 10.291101 0.110105 1.184935 0.85865068E+01 0.84649207E+02 1.757930 1.643649 -0.967224 2.413501 0.998375 3.383875 9.083502 0.526583 1.179867 -0.733310 -0.030368 0.014487 0.018199 0.038253 -0.001769 -0.016555 -0.002821 0.008767 -0.001074 -0.015587 -0.003263 0.018850 1.806252 1.728197 -0.358945 -0.330354 1.956535 0.284559 1.734023 -0.000001 17 H 7.348088 6.809449 11.057711 0.110231 1.059166 0.78836958E+01 0.77407211E+02 1.733240 1.655014 -1.065728 2.368129 0.997487 3.611114 10.236615 0.478795 1.302881 -0.703077 0.001734 -0.017378 0.031963 0.036423 0.001192 0.004898 -0.006232 0.008344 0.035431 -0.012317 -0.002356 0.014673 1.762523 1.603715 0.092115 -0.035104 1.572677 -0.388571 2.111176 -0.000001 18 H 5.605417 7.947196 7.624316 0.112666 0.960689 0.68011246E+01 0.65265915E+02 1.706934 1.598018 -1.270771 2.274648 0.994122 3.809153 11.175529 0.453301 1.408036 -0.679962 -0.029305 0.000971 -0.021441 0.036324 0.004113 0.005611 -0.004552 0.006405 0.017895 -0.010860 0.001234 0.009627 1.786511 2.123297 0.056832 0.469408 1.384686 -0.007697 1.851551 -0.000001 19 H 3.773840 11.769269 13.125014 0.110752 1.190992 0.87392569E+01 0.85951793E+02 1.715429 1.621495 -1.049962 2.374324 0.997798 3.332908 8.740666 0.551998 1.128205 -0.746603 -0.017656 0.033483 -0.005502 0.038251 -0.010991 0.003049 0.006959 -0.023405 -0.009373 -0.016766 -0.002198 0.018964 1.742160 1.795735 -0.395006 0.198825 1.904925 -0.137773 1.525821 -0.000001 20 H 0.018779 4.055887 12.153128 0.115678 1.136314 0.83517174E+01 0.81120810E+02 1.658416 1.583142 -1.015128 2.394914 0.998244 3.238897 8.409603 0.560343 1.125370 -0.747932 -0.002132 -0.030330 -0.024945 0.039328 0.009096 -0.003299 0.006647 -0.025269 -0.000460 -0.017154 -0.000184 0.017338 1.673286 1.476320 -0.034128 -0.107556 1.779748 0.374423 1.763790 -0.000001 21 H 1.168713 7.740032 13.163163 0.113767 0.939863 0.68558975E+01 0.65115653E+02 1.613282 1.553882 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4.267195 5.041096 0.110752 1.190993 0.87392681E+01 0.85951938E+02 1.715431 1.621497 -1.049963 2.374323 0.997798 3.332910 8.740675 0.551998 1.128206 -0.746602 0.017656 -0.033483 0.005503 0.038251 -0.010991 0.003049 0.006959 -0.023405 -0.009373 -0.016766 -0.002198 0.018964 1.742162 1.795737 -0.395006 0.198825 1.904927 -0.137773 1.525822 -0.000001 36 H 4.920803 11.980577 6.012982 0.115677 1.136315 0.83517280E+01 0.81120937E+02 1.658417 1.583143 -1.015128 2.394914 0.998244 3.238899 8.409609 0.560343 1.125370 -0.747932 0.002132 0.030330 0.024945 0.039328 0.009096 -0.003299 0.006647 -0.025269 -0.000460 -0.017154 -0.000184 0.017338 1.673287 1.476321 -0.034128 -0.107556 1.779749 0.374423 1.763791 -0.000001 37 H 3.770869 8.296432 5.002947 0.113767 0.939864 0.68559045E+01 0.65115739E+02 1.613283 1.553883 -0.942680 2.431633 0.998567 3.478812 9.752924 0.488295 1.320696 -0.699508 -0.018054 -0.032556 0.006096 0.037723 0.010406 -0.004696 0.004156 -0.019644 -0.010179 -0.015559 -0.000655 0.016214 1.629180 1.567168 0.260159 -0.140036 1.811293 -0.138966 1.509079 -0.000001 38 H -0.028634 7.934037 6.063848 0.114294 0.961669 0.69251889E+01 0.66709642E+02 1.701082 1.607496 -1.325397 2.250598 0.993364 3.824628 11.215980 0.454412 1.399263 -0.681513 0.000005 0.028068 0.024091 0.036989 -0.005371 0.005784 0.006164 -0.012475 -0.003311 -0.012845 0.002377 0.010468 1.745504 1.437834 -0.013948 0.052678 1.804882 0.447246 1.993796 -0.000001 39 H 0.362588 12.508236 15.074238 0.316773 0.576125 0.38185939E+01 0.31297820E+02 1.195984 1.189701 -0.991518 2.562421 0.999517 2.269117 5.888698 0.537640 1.389965 -0.691373 0.029078 0.019617 0.015711 0.038435 0.008144 0.008235 0.004700 0.015037 -0.011256 -0.009704 -0.007505 0.017209 1.191711 1.204696 0.134300 0.138069 1.222143 0.119901 1.148295 0.000000 40 H -0.577904 11.417636 15.232283 0.312647 0.524414 0.32883601E+01 0.26750709E+02 1.234350 1.185908 -1.227525 2.412956 0.999008 2.762366 7.874140 0.469457 1.603814 -0.647439 -0.014375 -0.019186 0.009488 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0.103354 1.160269 0.87846343E+01 0.87374140E+02 1.758002 1.677743 -0.853739 2.461849 0.998068 3.473844 9.463910 0.512494 1.201595 -0.727663 -0.023458 0.018270 0.029620 0.041969 -0.013303 -0.009488 -0.000045 0.005957 -0.006183 -0.015626 -0.001980 0.017607 1.781498 1.559755 -0.055565 -0.360640 1.573240 0.200184 2.211500 0.000001 47 H -2.040009 12.537523 13.788077 0.101758 1.055340 0.81036016E+01 0.78937106E+02 1.651834 1.614835 -0.625397 2.571091 0.999897 3.333498 8.967467 0.521067 1.206728 -0.727382 -0.024046 -0.004196 -0.029413 0.038222 -0.004182 0.011653 -0.001270 0.002424 -0.006405 -0.012042 -0.001122 0.013164 1.660558 1.702637 0.273960 0.273063 1.668144 0.265161 1.610892 0.000002 48 H -0.557153 14.049970 12.919737 0.161009 0.973141 0.70156929E+01 0.66269664E+02 1.585940 1.515388 -1.097655 2.368713 0.998113 3.275959 8.829141 0.528267 1.227463 -0.720476 0.003528 -0.007978 -0.013482 0.016058 0.002730 -0.001943 0.000227 -0.001615 -0.006953 -0.003799 -0.000368 0.004166 1.600569 1.302501 -0.086497 -0.317104 1.449725 0.064632 2.049481 -0.000000 49 H -1.709055 14.818674 13.653648 0.168967 0.921559 0.64851007E+01 0.58973328E+02 1.439850 1.389532 -0.724935 2.550740 0.999982 2.858005 7.118147 0.603275 1.116482 -0.751408 -0.013516 0.003667 -0.001542 0.014089 -0.000194 -0.000732 -0.002704 0.006069 -0.011081 -0.005471 0.000528 0.004943 1.452517 1.467430 -0.350545 0.062497 1.683593 -0.101425 1.206529 -0.000000 50 H -0.312150 14.652733 14.343960 0.151912 1.029704 0.77390972E+01 0.74023237E+02 1.588457 1.549201 -0.770752 2.517331 0.999903 3.103740 8.093320 0.550645 1.162938 -0.739101 0.006702 0.002430 0.008064 0.010763 0.001616 0.002850 -0.003285 -0.000104 -0.005250 -0.005618 0.002413 0.003205 1.589086 1.467647 0.244758 0.276449 1.684900 0.257612 1.614710 0.000001 51 H 5.302120 3.155479 12.174927 0.315459 0.576597 0.38205439E+01 0.31303732E+02 1.194221 1.188006 -0.988734 2.562660 0.999525 2.270099 5.881661 0.539625 1.385297 -0.692266 0.029303 -0.020200 -0.015663 0.038885 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-0.046964 0.105915 7.098548 6.374302 0.249303 0.404167 7.314130 1.287742 7.607211 -0.000008 164 C 0.576960 10.761937 3.745852 -0.469653 24.028940 0.40872367E+03 0.94426684E+04 6.964466 6.464417 0.435071 2.124416 0.996761 30.330905 85.865211 0.691482 0.383407 -1.088619 -0.061712 0.058845 0.026070 0.089167 -0.033933 -0.025850 0.017175 -0.012833 -0.016474 -0.036098 -0.016608 0.052706 7.175914 6.520189 -0.708134 -0.266388 7.471544 1.176090 7.536009 -0.000008 165 C 1.408786 13.345309 5.300871 0.020739 20.596680 0.31139983E+03 0.67601821E+04 6.649008 5.939546 0.095867 2.081563 0.998795 25.222854 70.532515 0.664120 0.424834 -1.054953 -0.113451 0.021163 -0.031980 0.119757 0.072938 -0.017772 -0.030563 0.002891 -0.149101 -0.062886 -0.042439 0.105325 7.043817 5.832356 0.203197 0.313464 9.071188 -0.657263 6.227907 -0.000009 166 C 0.957313 14.604914 4.688673 -0.483880 24.753000 0.39068277E+03 0.89033500E+04 7.087698 6.305208 0.531158 2.143147 0.998644 30.343100 84.653552 0.704322 0.381598 -1.092506 0.037681 -0.075820 0.031086 0.090193 -0.022574 -0.000192 -0.024986 -0.017788 -0.070493 -0.037381 -0.005375 0.042756 7.494982 5.229138 -0.300505 0.314116 10.221892 -1.084146 7.033915 -0.000008 167 O -1.438371 12.695750 17.792251 -0.588805 38.787984 0.53306711E+03 0.12789312E+05 9.131322 7.085486 0.384353 2.168805 0.996388 27.922444 73.359795 0.722857 0.353174 -1.143487 0.011022 0.012745 0.042067 0.045316 0.042002 0.009407 0.044130 0.043354 -0.024215 -0.065219 -0.000987 0.066206 11.223687 8.637071 5.456416 2.481828 16.118393 2.681414 8.915597 0.000023 168 O -0.059249 13.350032 1.341749 -0.564805 31.009860 0.45634767E+03 0.10511569E+05 7.715076 6.523970 1.052946 2.383963 0.998896 27.245479 69.705505 0.760283 0.349751 -1.148446 -0.015589 0.000713 -0.025656 0.030029 -0.063667 -0.033832 -0.037243 0.062725 0.117270 -0.107309 0.044809 0.062500 8.535583 5.663325 -0.658647 2.109200 9.815059 -3.473706 10.128364 0.000028 169 O -0.843656 9.975768 0.166038 -0.609522 44.353607 0.71372843E+03 0.18475190E+05 10.072740 8.349988 -0.219739 1.963477 0.994284 29.511931 81.330490 0.645922 0.366328 -1.129687 0.040763 -0.010645 -0.009444 0.043175 0.007757 -0.049116 0.025554 0.022443 0.006764 -0.056539 -0.001018 0.057557 11.889498 16.917165 -1.512924 -4.315825 8.958123 0.079549 9.793208 0.000024 170 O 0.199578 9.992829 16.524984 -0.580979 34.077983 0.51531982E+03 0.12231423E+05 8.273921 6.980502 0.790989 2.304576 0.996619 27.517993 71.377072 0.727743 0.354591 -1.144947 -0.000621 -0.029288 0.023698 0.037680 0.048686 0.041200 -0.000603 -0.117406 0.132163 -0.108326 0.041171 0.067156 9.187090 6.525572 -1.250643 0.462368 9.257774 -4.516116 11.777925 0.000031 171 O 7.828209 4.528247 16.378746 -0.553571 32.523564 0.47546019E+03 0.11081702E+05 8.029880 6.676181 0.543826 2.234961 0.997350 27.014688 69.872852 0.747550 0.351539 -1.145226 0.014750 0.024652 0.006930 0.029552 0.012350 0.005209 -0.052014 0.018341 -0.126065 -0.074794 0.027499 0.047295 9.204913 9.236438 3.686267 -3.503959 8.951138 -2.170448 9.427164 0.000022 172 O -1.236850 6.511529 16.992398 -0.571972 39.823128 0.60830375E+03 0.15120612E+05 9.371173 7.737929 0.029385 2.060135 0.994185 28.244711 76.130730 0.667570 0.369114 -1.128209 0.017427 -0.020847 -0.016311 0.031692 -0.039929 0.060388 0.029224 -0.006677 -0.039989 -0.089553 0.029791 0.059762 10.778710 8.304128 -0.232288 -2.018213 9.960645 4.768642 14.071357 0.000021 173 O -3.171169 10.692103 16.685209 -0.567983 35.097542 0.51946034E+03 0.12397490E+05 8.520632 7.033793 0.318224 2.153169 0.996693 27.659140 72.763116 0.718566 0.357156 -1.138913 -0.020245 -0.023398 0.008569 0.032106 0.037452 -0.021359 0.061241 0.007881 -0.047568 -0.085178 0.023303 0.061875 9.875187 8.731982 3.057539 4.059618 9.622825 3.452314 11.270754 0.000021 174 O 6.740527 8.464311 16.435425 -0.556986 40.105411 0.60943008E+03 0.15128959E+05 9.365356 7.698256 0.137937 2.096576 0.996031 27.926612 74.793144 0.676595 0.364663 -1.133629 -0.001669 0.018776 -0.009756 0.021224 -0.020769 -0.052805 -0.034758 0.011059 -0.120683 -0.085838 0.030834 0.055004 10.792804 8.453186 -2.222750 2.896103 11.628762 -4.640140 12.296463 0.000023 175 O 3.501159 2.967966 9.456914 -0.589576 38.780813 0.53298050E+03 0.12786238E+05 9.128765 7.083700 0.380429 2.167681 0.996513 27.924530 73.353501 0.723160 0.353053 -1.143627 0.010565 -0.012148 -0.041684 0.044685 -0.041319 -0.009058 0.043430 0.042345 -0.024068 -0.064158 -0.000858 0.065016 11.220226 8.634560 -5.454334 -2.481083 16.112954 2.680494 8.913163 0.000024 176 O 4.880282 3.059180 7.741306 -0.564907 31.038599 0.45688184E+03 0.10527151E+05 7.720303 6.528161 1.055818 2.384649 0.998891 27.257497 69.751431 0.759959 0.349791 -1.148392 -0.015834 -0.000309 0.025661 0.030154 0.063955 0.033615 -0.037111 0.063881 0.116131 -0.107487 0.045007 0.062480 8.541464 5.666926 0.658913 -2.110986 9.821966 -3.475887 10.135499 0.000026 177 O 4.095888 6.433445 8.917017 -0.610435 44.378413 0.71423782E+03 0.18490620E+05 10.073302 8.350492 -0.222445 1.962337 0.994095 29.525838 81.358607 0.646227 0.366111 -1.129919 0.040031 0.011435 0.008779 0.042548 -0.006787 0.048503 0.026403 0.022233 0.007166 -0.056104 -0.001322 0.057426 11.890000 16.918655 1.513241 4.316163 8.958507 0.080007 9.792839 0.000023 178 O 5.139119 5.670887 10.724181 -0.581755 34.050964 0.51484870E+03 0.12216634E+05 8.266985 6.974903 0.792689 2.305180 0.996723 27.515053 71.343407 0.728461 0.354346 -1.145221 -0.000799 0.029156 -0.022784 0.037011 -0.048872 -0.040991 0.000097 -0.116520 0.129800 -0.107578 0.040105 0.067473 9.179031 6.519513 1.249010 -0.461833 9.250217 -4.511634 11.767365 0.000031 179 O 2.888671 11.135469 10.870419 -0.554594 32.554827 0.47601873E+03 0.11098083E+05 8.035219 6.680312 0.537840 2.232802 0.997441 27.029246 69.923284 0.747277 0.351561 -1.145197 0.014772 -0.023540 -0.006987 0.028656 -0.012281 -0.005193 -0.052112 0.020026 -0.126300 -0.075138 0.028149 0.046989 9.211443 9.243043 -3.689152 3.507801 8.956814 -2.172194 9.434470 0.000024 180 O 3.702705 9.152187 10.256767 -0.571202 39.807082 0.60799510E+03 0.15111064E+05 9.368888 7.736432 0.027728 2.059954 0.994316 28.236097 76.103471 0.667573 0.369158 -1.128172 0.017190 0.020740 0.015870 0.031265 0.040171 -0.059750 0.029399 -0.006066 -0.040000 -0.089218 0.029753 0.059465 10.775628 8.301775 0.232542 2.017534 9.958312 4.767487 14.066796 0.000020 181 O 1.768369 4.971613 10.563956 -0.568259 35.102785 0.51958601E+03 0.12401248E+05 8.521258 7.034639 0.316622 2.152641 0.996750 27.662545 72.774459 0.718523 0.357156 -1.138912 -0.020166 0.023304 -0.008829 0.032058 -0.037202 0.020782 0.061165 0.007921 -0.046537 -0.084632 0.022788 0.061844 9.875233 8.731750 -3.057404 -4.058884 9.624192 3.452056 11.269757 0.000021 182 O 1.800975 7.199404 10.813740 -0.558000 40.180947 0.61081231E+03 0.15173208E+05 9.380155 7.709471 0.131965 2.094273 0.995950 27.952223 74.907944 0.675715 0.364899 -1.133346 -0.001388 -0.018015 0.009836 0.020572 0.020336 0.053208 -0.034907 0.011485 -0.119002 -0.085793 0.030410 0.055383 10.810911 8.467060 2.227418 -2.902706 11.646862 -4.649495 12.318811 0.000020 183 O 6.377953 3.340714 0.373859 -0.588804 38.787963 0.53306677E+03 0.12789301E+05 9.131319 7.085484 0.384352 2.168805 0.996388 27.922435 73.359764 0.722857 0.353174 -1.143487 -0.011022 -0.012745 -0.042067 0.045316 0.042002 0.009407 0.044130 0.043354 -0.024215 -0.065219 -0.000987 0.066206 11.223682 8.637068 5.456413 2.481827 16.118385 2.681413 8.915594 0.000023 184 O 4.998831 2.686432 16.824361 -0.564804 31.009851 0.45634752E+03 0.10511565E+05 7.715075 6.523969 1.052946 2.383964 0.998896 27.245474 69.705490 0.760283 0.349751 -1.148446 0.015589 -0.000713 0.025656 0.030029 -0.063667 -0.033832 -0.037243 0.062725 0.117269 -0.107309 0.044809 0.062500 8.535581 5.663324 -0.658646 2.109200 9.815057 -3.473705 10.128362 0.000030 185 O 5.783238 6.060696 18.000072 -0.609521 44.353586 0.71372799E+03 0.18475175E+05 10.072736 8.349985 -0.219738 1.963477 0.994284 29.511923 81.330456 0.645922 0.366328 -1.129687 -0.040763 0.010645 0.009444 0.043175 0.007757 -0.049116 0.025554 0.022443 0.006763 -0.056539 -0.001017 0.057557 11.889494 16.917159 -1.512922 -4.315824 8.958118 0.079549 9.793204 0.000026 186 O 4.740004 6.043635 1.641126 -0.580979 34.077981 0.51531978E+03 0.12231422E+05 8.273921 6.980502 0.790989 2.304576 0.996619 27.517991 71.377067 0.727743 0.354591 -1.144947 0.000621 0.029288 -0.023698 0.037680 0.048686 0.041200 -0.000603 -0.117406 0.132163 -0.108326 0.041171 0.067156 9.187090 6.525572 -1.250643 0.462368 9.257774 -4.516116 11.777925 0.000034 187 O -2.888627 11.508217 1.787364 -0.553571 32.523570 0.47546028E+03 0.11081705E+05 8.029880 6.676181 0.543827 2.234961 0.997350 27.014693 69.872864 0.747550 0.351539 -1.145226 -0.014750 -0.024652 -0.006930 0.029552 0.012350 0.005209 -0.052014 0.018341 -0.126065 -0.074794 0.027499 0.047295 9.204914 9.236439 3.686267 -3.503959 8.951138 -2.170448 9.427164 0.000024 188 O 6.176432 9.524935 1.173712 -0.571972 39.823130 0.60830383E+03 0.15120615E+05 9.371173 7.737929 0.029386 2.060135 0.994185 28.244713 76.130732 0.667570 0.369114 -1.128209 -0.017427 0.020848 0.016311 0.031692 -0.039929 0.060388 0.029224 -0.006677 -0.039989 -0.089553 0.029791 0.059762 10.778709 8.304127 -0.232287 -2.018211 9.960646 4.768641 14.071354 0.000022 189 O 8.110751 5.344361 1.480901 -0.567983 35.097525 0.51946005E+03 0.12397481E+05 8.520629 7.033791 0.318224 2.153169 0.996693 27.659132 72.763088 0.718566 0.357156 -1.138913 0.020245 0.023398 -0.008569 0.032106 0.037452 -0.021359 0.061241 0.007881 -0.047568 -0.085178 0.023303 0.061875 9.875183 8.731979 3.057537 4.059616 9.622822 3.452312 11.270750 0.000023 190 O -1.800945 7.572153 1.730685 -0.556986 40.105406 0.60942999E+03 0.15128956E+05 9.365355 7.698255 0.137937 2.096576 0.996031 27.926611 74.793140 0.676595 0.364663 -1.133629 0.001669 -0.018775 0.009756 0.021224 -0.020770 -0.052805 -0.034758 0.011059 -0.120683 -0.085838 0.030834 0.055004 10.792803 8.453186 -2.222749 2.896103 11.628759 -4.640139 12.296464 0.000022 191 O 1.438423 13.068498 8.709196 -0.589576 38.780826 0.53298070E+03 0.12786245E+05 9.128768 7.083702 0.380428 2.167681 0.996513 27.924532 73.353515 0.723160 0.353053 -1.143627 -0.010565 0.012148 0.041684 0.044685 -0.041319 -0.009058 0.043430 0.042345 -0.024068 -0.064158 -0.000858 0.065016 11.220230 8.634563 -5.454336 -2.481084 16.112960 2.680495 8.913166 0.000025 192 O 0.059300 12.977284 10.424804 -0.564906 31.038604 0.45688193E+03 0.10527154E+05 7.720304 6.528162 1.055818 2.384649 0.998891 27.257499 69.751440 0.759959 0.349791 -1.148392 0.015834 0.000310 -0.025661 0.030154 0.063954 0.033615 -0.037111 0.063881 0.116131 -0.107487 0.045007 0.062480 8.541465 5.666927 0.658913 -2.110987 9.821967 -3.475887 10.135501 0.000027 193 O 0.843694 9.603019 9.249093 -0.610435 44.378422 0.71423799E+03 0.18490626E+05 10.073304 8.350493 -0.222446 1.962337 0.994095 29.525841 81.358623 0.646227 0.366111 -1.129919 -0.040031 -0.011435 -0.008779 0.042548 -0.006787 0.048503 0.026403 0.022233 0.007166 -0.056104 -0.001322 0.057426 11.890003 16.918659 1.513241 4.316164 8.958509 0.080007 9.792841 0.000023 194 O -0.199537 10.365577 7.441929 -0.581755 34.050982 0.51484903E+03 0.12216644E+05 8.266988 6.974905 0.792689 2.305180 0.996723 27.515060 71.343434 0.728461 0.354346 -1.145221 0.000799 -0.029156 0.022784 0.037011 -0.048872 -0.040991 0.000097 -0.116520 0.129801 -0.107577 0.040105 0.067473 9.179035 6.519515 1.249011 -0.461834 9.250221 -4.511636 11.767369 0.000031 195 O 2.050911 4.900995 7.295691 -0.554594 32.554830 0.47601876E+03 0.11098084E+05 8.035219 6.680312 0.537840 2.232802 0.997441 27.029247 69.923286 0.747277 0.351561 -1.145197 -0.014772 0.023540 0.006987 0.028656 -0.012281 -0.005193 -0.052112 0.020026 -0.126299 -0.075138 0.028149 0.046989 9.211443 9.243043 -3.689152 3.507801 8.956815 -2.172194 9.434470 0.000022 196 O 1.236877 6.884277 7.909343 -0.571202 39.807094 0.60799530E+03 0.15111071E+05 9.368890 7.736434 0.027728 2.059954 0.994316 28.236101 76.103487 0.667573 0.369158 -1.128172 -0.017190 -0.020740 -0.015870 0.031265 0.040171 -0.059750 0.029399 -0.006066 -0.040000 -0.089218 0.029753 0.059465 10.775630 8.301776 0.232543 2.017535 9.958315 4.767488 14.066799 0.000019 197 O 3.171213 11.064851 7.602154 -0.568259 35.102795 0.51958619E+03 0.12401253E+05 8.521261 7.034641 0.316622 2.152641 0.996750 27.662547 72.774471 0.718523 0.357156 -1.138912 0.020166 -0.023304 0.008829 0.032058 -0.037202 0.020782 0.061165 0.007921 -0.046537 -0.084632 0.022788 0.061844 9.875236 8.731752 -3.057405 -4.058886 9.624195 3.452057 11.269760 0.000021 198 O 3.138607 8.837060 7.352370 -0.558000 40.180952 0.61081240E+03 0.15173211E+05 9.380157 7.709472 0.131964 2.094272 0.995950 27.952224 74.907952 0.675715 0.364899 -1.133346 0.001388 0.018015 -0.009836 0.020572 0.020336 0.053208 -0.034908 0.011485 -0.119002 -0.085793 0.030410 0.055383 10.810912 8.467062 2.227419 -2.902706 11.646864 -4.649495 12.318812 0.000019 199 N -0.288446 12.047955 14.660051 -0.238644 21.967966 0.34337768E+03 0.75697932E+04 6.765908 6.097274 -0.413013 1.960559 0.992751 25.017391 68.438165 0.684327 0.406004 -1.076705 -0.042075 0.019716 -0.117087 0.125970 -0.022876 0.008996 0.027816 0.009191 -0.046562 -0.043538 0.009196 0.034342 7.182503 5.910731 -1.605918 -0.638665 8.150405 0.478448 7.486373 0.000008 200 N 4.651088 3.615761 12.589114 -0.237484 21.955752 0.34319388E+03 0.75661026E+04 6.770436 6.100974 -0.411960 1.961319 0.992923 25.007409 68.453086 0.683099 0.406715 -1.076039 -0.041075 -0.021170 0.117776 0.126517 0.022560 -0.009983 0.028519 0.010550 -0.047782 -0.044777 0.010714 0.034063 7.187712 5.914093 1.608206 0.640861 8.156970 0.478516 7.492074 0.000007 201 N 5.228028 3.988509 3.506059 -0.238644 21.967967 0.34337772E+03 0.75697942E+04 6.765909 6.097275 -0.413014 1.960559 0.992751 25.017392 68.438171 0.684327 0.406004 -1.076705 0.042075 -0.019716 0.117087 0.125970 -0.022876 0.008996 0.027816 0.009191 -0.046562 -0.043538 0.009196 0.034342 7.182503 5.910732 -1.605919 -0.638665 8.150406 0.478448 7.486373 0.000007 202 N 0.288494 12.420703 5.576996 -0.237483 21.955753 0.34319391E+03 0.75661035E+04 6.770437 6.100974 -0.411961 1.961318 0.992923 25.007412 68.453102 0.683099 0.406715 -1.076039 0.041075 0.021170 -0.117776 0.126517 0.022560 -0.009983 0.028519 0.010550 -0.047781 -0.044777 0.010714 0.034063 7.187713 5.914094 1.608206 0.640861 8.156971 0.478516 7.492074 0.000008 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000000 The total net atomic charge of the unit cell is 0.000013 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= 124474 The rms potential error without charges in kcal/mol is= 7.33902 The rms potential error with partial charges in kcal/mol is= 0.65453 The RRMSE value at monopole order= 0.08918 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.64270 The RRMSE value at monopole order with cloud penetration is= 0.08757 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37475 The RRMSE value at dipole order= 0.05106 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35573 The RRMSE value at dipole order with cloud penetration= 0.04847 ****************************************************** 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.