202 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.872700 0.000000 0.000000 }, { -4.936367 16.803734 0.000000 }, { 0.000000 -0.705518 18.150493 }] Zn 1.947879 4.441204 18.088055 0.922701 Zn -2.988478 11.304253 9.137684 0.923886 Zn 2.988454 11.657012 0.062438 0.922701 Zn 7.924811 4.793963 9.012809 0.923886 Zn 2.468166 8.401867 0.000000 1.033677 Zn -2.468183 8.049108 9.075247 1.032641 H 3.752609 3.907598 14.117453 0.111309 H 4.954113 7.638636 15.139326 0.115240 H 6.097371 7.817912 13.120991 0.116249 H 4.979785 4.051856 12.135420 0.115879 H 7.453881 7.178457 1.991109 0.107946 H -0.649632 7.629289 16.676673 0.110551 H 1.700078 1.024879 1.214268 0.111148 H 8.668229 0.518328 16.580475 0.109585 H -1.183749 11.837859 13.108286 0.110690 H 0.017762 8.106821 12.086413 0.115007 H 1.161021 7.927545 14.104748 0.115451 H 0.043427 11.693601 15.090320 0.115278 H 2.517529 9.272518 7.084137 0.108697 H 4.286718 8.116168 10.549067 0.109990 H -3.236287 15.426096 7.860979 0.110793 H 3.731865 15.227129 10.645264 0.110209 H 1.183724 12.190618 4.033040 0.111309 H -0.017780 8.459580 3.011167 0.115240 H -1.161038 8.280304 5.029502 0.116249 H -0.043452 12.046360 6.015073 0.115879 H -2.517548 8.919759 16.159384 0.107946 H 5.585965 8.468927 1.473820 0.110551 H 3.236255 15.073337 16.936225 0.111148 H -3.731896 15.579888 1.570018 0.109585 H 6.120082 4.260357 5.042207 0.110690 H 4.918571 7.991395 6.064080 0.115007 H 3.775312 8.170671 4.045745 0.115451 H 4.892906 4.404615 3.060173 0.115278 H 2.418804 6.825698 11.066356 0.108697 H 0.649615 7.982048 7.601426 0.109989 H 8.172620 0.672120 10.289514 0.110793 H 1.204468 0.871087 7.505229 0.110209 H 0.589395 4.661821 2.927675 0.308003 H -0.358383 3.530256 3.074694 0.310553 H 1.895555 2.893786 2.934935 0.105410 H 2.068327 3.549752 4.388789 0.102021 H 1.699090 1.239457 4.599335 0.166427 H 0.474875 2.034010 5.254568 0.158014 H 0.315925 1.374471 3.806158 0.148010 H -0.531155 3.962771 5.348950 0.100456 H -1.130429 5.114873 4.414200 0.097271 H 0.132288 6.024299 6.091305 0.180875 H 1.405867 5.182715 5.608502 0.151367 H 0.804618 6.334817 4.673752 0.149708 H 5.525738 11.789154 6.147572 0.307213 H 4.577958 12.920719 6.000553 0.310070 H -3.040806 13.557189 6.140312 0.105817 H -2.868033 12.901223 4.686457 0.101357 H -3.237274 15.211518 4.475912 0.165287 H 5.411212 14.416965 3.820679 0.158131 H 5.252261 15.076504 5.269088 0.147457 H 4.405186 12.488204 3.726296 0.100013 H 3.805914 11.336102 4.661047 0.096246 H 5.068634 10.426676 2.983941 0.181487 H 6.342211 11.268260 3.466744 0.152948 H 5.740965 10.116158 4.401495 0.149409 H 4.346938 11.436395 15.222818 0.308003 H 5.294716 12.567960 15.075799 0.310552 H 3.040778 13.204430 15.215558 0.105410 H 2.868006 12.548464 13.761704 0.102021 H 3.237243 14.858759 13.551158 0.166427 H 4.461458 14.064206 12.895925 0.158014 H 4.620408 14.723745 14.344335 0.148010 H 5.467488 12.135445 12.801543 0.100456 H 6.066762 10.983343 13.736293 0.097271 H 4.804045 10.073917 12.059188 0.180875 H 3.530466 10.915501 12.541991 0.151367 H 4.131715 9.763399 13.476741 0.149708 H -0.589405 4.309062 12.002921 0.307213 H 0.358375 3.177497 12.149940 0.310070 H 7.977139 2.541027 12.010181 0.105817 H 7.804366 3.196993 13.464036 0.101357 H 8.173607 0.886698 13.674581 0.165287 H -0.474879 1.681251 14.329814 0.158131 H -0.315928 1.021712 12.881405 0.147457 H 0.531147 3.610012 14.424197 0.100013 H 1.130419 4.762114 13.489446 0.096246 H -0.132301 5.671540 15.166552 0.181487 H -1.405878 4.829956 14.683749 0.152948 H -0.804632 5.982058 13.748998 0.149409 C 3.561077 5.624338 16.156117 0.610963 C 4.265000 5.738362 14.839480 -0.022078 C 4.253154 4.694006 13.927418 -0.122645 C 4.954113 6.910613 14.527655 -0.099510 C 6.420210 6.078334 11.151118 0.605585 C 5.661000 5.951704 12.428913 -0.024356 C 5.638291 7.013231 13.331537 -0.109932 C 4.965963 4.784587 12.738379 -0.121563 C -0.155996 6.777583 0.640712 0.607756 C -1.341708 7.639949 0.312188 -0.020473 C 7.433148 7.678005 1.183412 -0.106566 C -1.386136 7.658743 17.276365 -0.095154 C 0.598283 2.116489 17.718511 0.575373 C 0.279396 0.655968 17.941762 -0.021377 C 1.002078 0.611948 0.718760 -0.127978 C 9.161865 0.027482 17.224818 -0.122177 C -1.375278 10.121119 11.069623 0.612234 C -0.671354 10.007095 12.386259 -0.023535 C -0.683203 11.051451 13.298322 -0.122882 C 0.017761 8.834844 12.698085 -0.098855 C 1.483856 9.667123 16.074621 0.605851 C 0.724646 9.793753 14.796826 -0.027719 C 0.701940 8.732226 13.894202 -0.107781 C 0.029606 10.960870 14.487361 -0.118642 C 4.780351 9.673392 8.434534 0.606726 C 3.594641 8.811026 8.763058 -0.020614 C 2.496797 8.772970 7.891834 -0.108607 C 3.550214 8.086714 9.949374 -0.092826 C 5.534621 13.628968 9.507228 0.577574 C 5.215732 15.089489 9.283977 -0.023732 C -3.934287 15.839027 8.356487 -0.126169 C 4.225499 15.717975 10.000922 -0.122900 C 1.375256 10.473878 1.994376 0.610963 C 0.671333 10.359854 3.311013 -0.022078 C 0.683179 11.404210 4.223075 -0.122645 C -0.017780 9.187603 3.622838 -0.099510 C -1.483877 10.019882 6.999375 0.605585 C -0.724667 10.146512 5.721580 -0.024356 C -0.701958 9.084985 4.818956 -0.109932 C -0.029630 11.313629 5.412114 -0.121563 C 5.092329 9.320633 17.509781 0.607756 C 6.278041 8.458267 17.838305 -0.020473 C -2.496815 8.420211 16.967081 -0.106565 C 6.322469 8.439473 0.874128 -0.095154 C 4.338050 13.981727 0.431982 0.575373 C 4.656937 15.442248 0.208731 -0.021377 C 3.934255 15.486268 17.431733 -0.127979 C -4.225532 16.070734 0.925675 -0.122177 C 6.311611 5.977097 7.080870 0.612235 C 5.607687 6.091121 5.764234 -0.023535 C 5.619536 5.046765 4.852171 -0.122882 C 4.918572 7.263372 5.452408 -0.098855 C 3.452477 6.431093 2.075872 0.605851 C 4.211687 6.304463 3.353667 -0.027719 C 4.234393 7.365990 4.256291 -0.107781 C 4.906727 5.137346 3.663132 -0.118642 C 0.155982 6.424824 9.715959 0.606726 C 1.341692 7.287190 9.387435 -0.020614 C 2.439536 7.325246 10.258659 -0.108604 C 1.386119 8.011502 8.201119 -0.092824 C -0.598288 2.469248 8.643265 0.577574 C -0.279399 1.008727 8.866516 -0.023732 C 8.870620 0.259189 9.794006 -0.126170 C 0.710834 0.380241 8.149571 -0.122900 C 1.425615 3.102883 3.780748 0.014006 C 0.935930 1.824631 4.416015 -0.475095 C -0.294211 4.660671 4.686457 0.020584 C 0.583471 5.627610 5.316279 -0.457943 C -3.510746 13.348092 5.294499 0.012001 C -4.000433 14.626344 4.659232 -0.472501 C 4.642131 11.790304 4.388789 0.023590 C 5.519815 10.823365 3.758967 -0.460931 C 3.510718 12.995333 14.369745 0.014006 C 4.000403 14.273585 13.734478 -0.475095 C 5.230544 11.437545 13.464036 0.020584 C 4.352862 10.470606 12.834214 -0.457943 C 8.447079 2.750124 12.855994 0.012000 C 8.936766 1.471872 13.491261 -0.472501 C 0.294202 4.307912 13.761704 0.023590 C -0.583482 5.274851 14.391526 -0.460931 O 3.700281 6.557046 16.974886 -0.571398 O 2.891709 4.569079 16.363214 -0.555079 O 6.738110 7.229004 10.797910 -0.557874 O 6.690723 4.999369 10.550156 -0.569897 O 0.835224 6.100022 17.985505 -0.603019 O -0.197460 6.051680 1.643164 -0.591092 O 1.446347 3.334538 0.363010 -0.584823 O 0.059233 2.721357 16.803726 -0.566887 O -1.236072 9.188411 10.250854 -0.570412 O -2.044648 11.176378 10.862526 -0.556191 O 1.801758 8.516453 16.427830 -0.558184 O 1.754367 10.746088 16.675584 -0.569254 O 5.771570 9.645435 9.240234 -0.603151 O 4.738885 10.399295 7.432082 -0.590782 O -3.490013 13.116437 8.712237 -0.586397 O 4.995573 13.024100 10.422013 -0.566951 O 1.236052 9.541170 1.175607 -0.571398 O 2.044624 11.529137 1.787279 -0.555079 O -1.801777 8.869212 7.352583 -0.557874 O -1.754390 11.098847 7.600337 -0.569897 O 4.101109 9.998194 0.164988 -0.603019 O 5.133793 10.046536 16.507329 -0.591092 O 3.489986 12.763678 17.787483 -0.584823 O 4.877100 13.376859 1.346767 -0.566887 O 6.172405 6.909805 7.899639 -0.570412 O 6.980981 4.921838 7.287967 -0.556191 O 3.134575 7.581763 1.722663 -0.558184 O 3.181966 5.352128 1.474909 -0.569254 O -0.835237 6.452781 8.910259 -0.603151 O 0.197448 5.698921 10.718411 -0.590782 O 8.426346 2.981779 9.438256 -0.586397 O -0.059240 3.074116 7.728480 -0.566951 N 0.300126 4.007901 3.504860 -0.222924 N 5.236467 12.443074 5.570386 -0.220704 N 4.636207 12.090315 14.645633 -0.222924 N -0.300134 3.655142 12.580107 -0.220704 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 1.947879 4.441204 18.088055 0.922701 90.134879 0.18638821E+04 0.59509300E+05 16.886546 14.432534 -0.027374 1.860424 0.998725 46.282515 128.351725 0.457764 0.419081 -1.125802 0.016615 -0.030645 -0.011259 0.036632 -0.046010 0.018129 -0.011376 0.025082 -0.034028 -0.042165 -0.017587 0.059752 20.049278 17.726963 4.361104 -1.131712 24.001665 0.250220 18.419206 0.000000 2 Zn -2.988478 11.304253 9.137684 0.923886 89.979127 0.18596742E+04 0.59338904E+05 16.866057 14.415211 -0.035831 1.858292 0.998818 46.233333 128.158704 0.458107 0.419022 -1.125889 0.016522 0.030593 0.011113 0.036503 0.045561 -0.018189 -0.011652 0.024719 -0.030725 -0.042206 -0.016816 0.059021 20.024592 17.705342 -4.353703 1.130023 23.970914 0.248572 18.397521 0.000001 3 Zn 2.988454 11.657012 0.062438 0.922701 90.134877 0.18638821E+04 0.59509300E+05 16.886546 14.432534 -0.027374 1.860424 0.998725 46.282515 128.351724 0.457764 0.419081 -1.125802 -0.016615 0.030645 0.011259 0.036632 -0.046010 0.018129 -0.011376 0.025082 -0.034029 -0.042165 -0.017587 0.059752 20.049278 17.726963 4.361104 -1.131712 24.001663 0.250220 18.419206 0.000000 4 Zn 7.924811 4.793963 9.012809 0.923886 89.979133 0.18596744E+04 0.59338911E+05 16.866058 14.415212 -0.035831 1.858292 0.998818 46.233335 128.158712 0.458107 0.419022 -1.125889 -0.016522 -0.030593 -0.011113 0.036502 0.045561 -0.018189 -0.011652 0.024719 -0.030725 -0.042206 -0.016816 0.059021 20.024593 17.705342 -4.353702 1.130023 23.970914 0.248573 18.397523 0.000001 5 Zn 2.468166 8.401867 0.000000 1.033677 79.198349 0.14453274E+04 0.43610536E+05 16.802977 13.845882 0.128296 1.919957 0.998743 44.382300 122.449788 0.408107 0.497401 -1.070996 0.000000 -0.000000 -0.000000 0.000000 0.021706 0.007263 0.035604 0.148573 0.083103 -0.100445 0.032371 0.068074 20.571970 19.544120 -1.793629 -1.001419 18.013002 -2.346913 24.158788 0.000001 6 Zn -2.468183 8.049108 9.075247 1.032641 79.274141 0.14473039E+04 0.43680071E+05 16.805080 13.849187 0.101699 1.913662 0.998760 44.385256 122.425808 0.408378 0.496958 -1.071358 0.000000 -0.000000 0.000000 0.000000 -0.023742 -0.007506 0.034929 0.149339 0.082204 -0.100804 0.031492 0.069312 20.572640 19.548068 1.791342 1.009150 18.013150 -2.338882 24.156702 0.000001 7 H 3.752609 3.907598 14.117453 0.111309 1.264803 0.94480875E+01 0.94707642E+02 1.783490 1.683890 -1.096904 2.347491 0.997118 3.405615 9.002684 0.542938 1.125420 -0.747420 -0.019118 -0.034639 0.006599 0.040111 0.011790 -0.003314 0.007405 -0.024128 -0.011514 -0.017612 -0.002541 0.020154 1.812722 1.880095 0.418726 -0.210884 1.977054 -0.145854 1.581017 -0.000002 8 H 4.954113 7.638636 15.139326 0.115240 1.004958 0.73518810E+01 0.71925147E+02 1.753703 1.657070 -1.443644 2.192713 0.991981 3.924074 11.617452 0.447002 1.400602 -0.680984 0.000426 0.029635 0.025091 0.038833 0.005261 -0.006186 0.006495 -0.012584 -0.003056 -0.013282 0.002618 0.010664 1.799965 1.479071 0.009120 -0.054052 1.865314 0.466008 2.055511 0.000000 9 H 6.097371 7.817912 13.120991 0.116249 0.973554 0.72095006E+01 0.69432466E+02 1.659601 1.599337 -0.989571 2.407522 0.997905 3.557443 10.086528 0.478016 1.330473 -0.697294 0.018433 0.034259 -0.006669 0.039471 0.010503 -0.004852 0.003777 -0.020989 -0.010128 -0.015969 -0.000708 0.016676 1.675694 1.603388 0.260034 -0.145176 1.867937 -0.149970 1.555756 0.000001 10 H 4.979785 4.051856 12.135420 0.115879 1.187565 0.88544414E+01 0.87223366E+02 1.705577 1.628085 -1.038846 2.380091 0.997913 3.287731 8.581776 0.553873 1.122598 -0.748791 -0.001586 -0.032197 -0.025403 0.041043 0.008363 -0.003603 0.007528 -0.026985 -0.001911 -0.017501 -0.000853 0.018354 1.720932 1.523163 -0.049222 -0.119678 1.840851 0.384853 1.798782 -0.000001 11 H 7.453881 7.178457 1.991109 0.107946 1.123308 0.85024362E+01 0.85031092E+02 1.797154 1.713799 -1.099739 2.345464 0.996954 3.710225 10.597083 0.472786 1.295411 -0.704446 -0.001776 -0.018045 0.032971 0.037628 -0.001498 -0.004773 -0.006865 0.008214 0.036519 -0.012865 -0.002286 0.015151 1.828029 1.657097 -0.094338 0.036923 1.630283 -0.415161 2.196708 0.000001 12 H -0.649632 7.629289 16.676673 0.110551 1.014686 0.72961465E+01 0.71256521E+02 1.768409 1.652768 -1.322137 2.245421 0.993077 3.920723 11.604041 0.446698 1.403982 -0.680456 0.029960 0.000969 -0.022589 0.037534 -0.004181 -0.006003 -0.004705 0.007425 0.017424 -0.011307 0.001311 0.009995 1.853868 2.215405 -0.056347 -0.498461 1.429846 -0.007870 1.916353 0.000000 13 H 1.700078 1.024879 1.214268 0.111148 1.268693 0.93879822E+01 0.94655213E+02 1.844063 1.721611 -1.054881 2.370904 0.997485 3.463517 9.407857 0.513103 1.183938 -0.732549 0.031799 0.014207 0.018285 0.039336 0.002392 0.017449 -0.003323 0.008636 -0.003552 -0.017097 -0.002483 0.019580 1.895377 1.824071 0.386882 0.348652 2.054992 0.299800 1.807067 -0.000002 14 H 8.668229 0.518328 16.580475 0.109585 1.280921 0.95341492E+01 0.96559549E+02 1.853170 1.732498 -1.124267 2.334737 0.996758 3.533299 9.637963 0.512269 1.180579 -0.732625 -0.022382 0.017926 -0.023487 0.037067 0.000472 0.016007 -0.002951 0.008431 -0.007988 -0.015624 -0.002442 0.018066 1.891972 1.607768 -0.186898 0.332385 2.051239 -0.440643 2.016910 -0.000001 15 H -1.183749 11.837859 13.108286 0.110690 1.260354 0.94057732E+01 0.94157177E+02 1.777511 1.678699 -1.083740 2.353290 0.997311 3.401308 8.978867 0.544584 1.123525 -0.747898 -0.019437 0.035032 -0.006800 0.040636 -0.011709 0.003309 0.007362 -0.024113 -0.011162 -0.017566 -0.002466 0.020032 1.806494 1.873597 -0.416228 0.209652 1.969803 -0.145009 1.576084 -0.000002 16 H 0.017762 8.106821 12.086413 0.115007 1.003516 0.73421218E+01 0.71838355E+02 1.755608 1.658817 -1.441294 2.194081 0.992014 3.926623 11.642916 0.445415 1.405421 -0.680091 0.000102 -0.029835 -0.025056 0.038961 -0.005491 0.006025 0.006440 -0.012233 -0.002700 -0.013188 0.002656 0.010532 1.801969 1.480602 -0.009135 0.054217 1.867263 0.466718 2.058043 0.000000 17 H 1.161021 7.927545 14.104748 0.115451 0.976922 0.72398132E+01 0.69792612E+02 1.662728 1.602107 -0.986990 2.407958 0.997954 3.564092 10.107976 0.477900 1.329496 -0.697471 0.018417 -0.034504 0.006925 0.039720 -0.010542 0.004833 0.003946 -0.021085 -0.009889 -0.016077 -0.000652 0.016729 1.678886 1.606258 -0.261211 0.145733 1.871996 -0.150642 1.558405 0.000001 18 H 0.043427 11.693601 15.090320 0.115278 1.191871 0.88926015E+01 0.87686497E+02 1.708934 1.630942 -1.039206 2.379257 0.997946 3.293736 8.599485 0.553761 1.121707 -0.749000 -0.001354 0.032079 0.025264 0.040856 -0.008512 0.003550 0.007673 -0.027372 -0.001661 -0.017746 -0.000887 0.018634 1.724394 1.525602 0.049426 0.119979 1.845094 0.386618 1.802486 -0.000001 19 H 2.517529 9.272518 7.084137 0.108697 1.123141 0.85031615E+01 0.85050588E+02 1.797754 1.714485 -1.098733 2.346386 0.997001 3.711167 10.604784 0.472380 1.296338 -0.704234 -0.001971 0.017776 -0.032551 0.037141 0.001528 0.004776 -0.007002 0.008059 0.036394 -0.012882 -0.002296 0.015178 1.828616 1.657914 0.094382 -0.036836 1.630760 -0.414990 2.197173 0.000001 20 H 4.286718 8.116168 10.549067 0.109990 1.017631 0.73183745E+01 0.71498530E+02 1.768632 1.652769 -1.311818 2.248859 0.993273 3.921020 11.591340 0.447902 1.399719 -0.681254 0.029955 -0.000994 0.022717 0.037608 0.004221 0.006183 -0.004852 0.007592 0.017305 -0.011515 0.001342 0.010173 1.854205 2.216092 0.056410 0.499115 1.429772 -0.007736 1.916750 0.000000 21 H -3.236287 15.426096 7.860979 0.110793 1.263505 0.93399428E+01 0.94019020E+02 1.836043 1.714909 -1.039980 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0.93180842E+01 0.94745261E+02 1.833297 1.763128 -1.071164 2.356622 0.995137 3.697767 10.431417 0.481508 1.251043 -0.715123 -0.002979 -0.017977 0.039093 0.043131 0.006104 -0.004791 0.000021 -0.011764 0.009774 -0.011450 0.003616 0.007834 1.864692 1.533781 0.081601 -0.213060 2.057862 -0.459581 2.002434 -0.000000 47 H -1.130429 5.114873 4.414200 0.097271 1.054056 0.79583336E+01 0.77848198E+02 1.699590 1.636577 -0.804697 2.485317 0.998106 3.532029 9.796627 0.496133 1.262066 -0.713029 -0.028171 0.031451 -0.000875 0.042232 -0.009695 0.002987 0.007841 0.000835 -0.006944 -0.013902 0.002087 0.011815 1.731576 2.127274 -0.407303 0.175416 1.598693 -0.103574 1.468762 0.000000 48 H 0.132288 6.024299 6.091305 0.180875 0.835105 0.58485642E+01 0.53944045E+02 1.567679 1.491019 -1.018885 2.430379 0.996950 3.322366 9.496747 0.465869 1.425438 -0.679171 -0.012136 0.005030 0.017398 0.021801 -0.000251 -0.002927 0.006368 0.003885 0.003772 -0.007589 0.000486 0.007103 1.611417 1.403454 -0.139755 -0.291033 1.480867 0.373650 1.949929 0.000000 49 H 1.405867 5.182715 5.608502 0.151367 1.044537 0.82165655E+01 0.80796639E+02 1.685444 1.663808 -0.791115 2.508992 0.999660 3.303491 9.104896 0.493010 1.263419 -0.714794 0.008960 -0.010929 0.009480 0.017017 -0.002897 0.007390 -0.001596 0.000614 -0.013082 -0.009086 0.000301 0.008785 1.680187 1.958444 -0.257355 0.191206 1.592538 -0.018903 1.489580 0.000000 50 H 0.804618 6.334817 4.673752 0.149708 0.895925 0.66931859E+01 0.63392735E+02 1.591448 1.554938 -0.914378 2.452423 0.997994 3.438509 9.727877 0.477392 1.354642 -0.692857 -0.001490 0.010748 -0.013556 0.017364 0.003599 0.001524 -0.004182 -0.006241 0.012373 -0.007722 0.000615 0.007107 1.601058 1.350830 0.141863 -0.115005 1.801466 -0.357057 1.650879 0.000000 51 H 5.525738 11.789154 6.147572 0.307213 0.555670 0.35435217E+01 0.29390633E+02 1.285103 1.232111 -1.257352 2.390033 0.998287 2.867000 8.270877 0.459659 1.606557 -0.646709 0.014767 -0.020714 0.010102 0.027371 -0.005136 0.001450 0.005089 0.004981 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0.000001 180 O 4.738885 10.399295 7.432082 -0.590782 34.740331 0.52718143E+03 0.12584154E+05 8.385657 7.061800 0.777254 2.296694 0.996694 27.722233 72.107265 0.723336 0.354733 -1.144851 -0.000814 -0.028720 0.021897 0.036125 -0.050133 -0.039609 -0.003041 -0.115269 0.137676 -0.108795 0.043652 0.065143 9.322504 6.591500 1.257356 -0.462486 9.328771 -4.601327 12.047240 0.000001 181 O -3.490013 13.116437 8.712237 -0.586397 38.681146 0.52893729E+03 0.12670031E+05 9.120313 7.065726 0.369679 2.165607 0.996451 27.860362 73.222434 0.722423 0.353949 -1.142459 -0.008955 0.012464 0.040443 0.043257 -0.038966 -0.006970 0.042008 0.046157 -0.024449 -0.063511 0.001943 0.061568 11.201526 8.661775 -5.443487 -2.540294 15.991931 2.704803 8.950872 -0.000001 182 O 4.995573 13.024100 10.422013 -0.566951 31.172419 0.45838771E+03 0.10570269E+05 7.749481 6.541825 1.057904 2.386432 0.998763 27.248159 69.749480 0.758677 0.350103 -1.148165 0.012671 0.003827 -0.023448 0.026926 0.061572 0.030444 -0.033073 0.064801 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0.674866 0.364983 -1.133187 0.001583 0.019141 -0.010835 0.022052 0.021496 0.052250 -0.034746 0.011125 -0.119777 -0.085524 0.030926 0.054599 10.884992 8.566456 2.293016 -2.974559 11.659412 -4.685399 12.429107 0.000001 186 O -1.754390 11.098847 7.600337 -0.569897 35.248778 0.52368840E+03 0.12523519E+05 8.548536 7.063840 0.310904 2.150485 0.996568 27.705684 72.954338 0.716824 0.357306 -1.138815 0.021333 -0.021552 0.008350 0.031453 -0.037455 0.021496 0.060238 0.005947 -0.048180 -0.084217 0.022706 0.061511 9.906606 8.766101 -3.056485 -4.071182 9.627730 3.448543 11.325988 -0.000000 187 O 4.101109 9.998194 0.164988 -0.603019 43.887491 0.70079953E+03 0.18071785E+05 10.014398 8.290202 -0.240360 1.958128 0.994228 29.414612 81.113375 0.645849 0.367763 -1.127710 0.040231 -0.008523 -0.009229 0.042147 0.009082 -0.044633 0.027035 0.017659 0.005482 -0.055151 0.002985 0.052166 11.809455 16.750013 -1.537488 -4.343223 8.850976 0.085471 9.827376 0.000001 188 O 5.133793 10.046536 16.507329 -0.591092 34.760169 0.52753458E+03 0.12594984E+05 8.389918 7.064768 0.778237 2.296804 0.996641 27.729179 72.137670 0.723075 0.354794 -1.144775 0.000818 -0.028488 0.021344 0.035606 0.049838 0.039595 -0.003118 -0.115017 0.136011 -0.108305 0.043538 0.064767 9.327914 6.594727 -1.258382 0.463596 9.333677 -4.605504 12.055336 0.000001 189 O 3.489986 12.763678 17.787483 -0.584823 38.622925 0.52800943E+03 0.12641978E+05 9.110466 7.058883 0.374566 2.167299 0.996467 27.839527 73.145577 0.722888 0.353885 -1.142536 0.009976 0.012319 0.041259 0.044200 0.039342 0.007354 0.042627 0.047112 -0.025094 -0.064334 0.001801 0.062533 11.188237 8.652084 5.435371 2.537860 15.969705 2.702140 8.942923 -0.000001 190 O 4.877100 13.376859 1.346767 -0.566887 31.148204 0.45792337E+03 0.10556785E+05 7.744934 6.538052 1.058971 2.387019 0.998734 27.240059 69.717382 0.758983 0.350054 -1.148217 -0.012533 0.003671 -0.023287 0.026698 -0.061211 -0.030749 -0.032999 0.063715 0.120146 -0.102742 0.042307 0.060434 8.572911 5.680338 -0.657124 2.162828 9.762765 -3.473629 10.275630 -0.000000 191 O 6.172405 6.909805 7.899639 -0.570412 39.916084 0.60874573E+03 0.15136620E+05 9.389047 7.746120 0.018170 2.056929 0.994202 28.244745 76.180830 0.666422 0.369627 -1.127647 -0.017877 -0.020866 -0.015907 0.031749 0.041606 -0.060461 0.029042 -0.004727 -0.042887 -0.090378 0.028982 0.061396 10.799633 8.289117 0.240924 2.022410 9.997931 4.785401 14.111850 0.000000 192 O 6.980981 4.921838 7.287967 -0.556191 32.752401 0.48030043E+03 0.11222553E+05 8.069952 6.712084 0.528345 2.229408 0.997406 27.078701 70.119054 0.745237 0.351749 -1.145090 -0.014342 0.022376 0.005841 0.027212 -0.012713 -0.006145 -0.051198 0.017307 -0.126054 -0.074152 0.027289 0.046863 9.249214 9.266265 -3.690183 3.526555 8.974083 -2.163437 9.507295 -0.000001 193 O 3.134575 7.581763 1.722663 -0.558184 40.523655 0.61429693E+03 0.15283917E+05 9.438598 7.734365 0.114749 2.088677 0.995927 27.989900 75.107233 0.674136 0.365176 -1.132951 0.001822 -0.019247 0.011474 0.022481 -0.021812 -0.052348 -0.034572 0.011488 -0.120735 -0.085740 0.030803 0.054936 10.903106 8.579949 -2.298078 2.982857 11.675829 -4.696828 12.453540 0.000001 194 O 3.181966 5.352128 1.474909 -0.569254 35.223439 0.52321128E+03 0.12509293E+05 8.544911 7.060909 0.307860 2.149932 0.996575 27.691394 72.909153 0.716927 0.357335 -1.138788 0.021080 0.021870 -0.008120 0.031442 0.037347 -0.021197 0.060608 0.006350 -0.047654 -0.084330 0.022593 0.061738 9.902410 8.761807 3.055515 4.068970 9.624052 3.447497 11.321372 -0.000000 195 O -0.835237 6.452781 8.910259 -0.603151 43.902778 0.70107952E+03 0.18080608E+05 10.016094 8.291431 -0.243455 1.957167 0.994313 29.421948 81.134239 0.645858 0.367725 -1.127752 0.040556 0.008933 0.009801 0.042669 -0.008499 0.045154 0.027478 0.017501 0.007486 -0.055398 0.002290 0.053109 11.811662 16.753260 1.537727 4.344836 8.852257 0.086597 9.829470 0.000000 196 O 0.197448 5.698921 10.718411 -0.590782 34.740336 0.52718155E+03 0.12584157E+05 8.385658 7.061801 0.777254 2.296694 0.996694 27.722235 72.107275 0.723336 0.354733 -1.144851 0.000814 0.028720 -0.021897 0.036125 -0.050133 -0.039609 -0.003041 -0.115269 0.137676 -0.108795 0.043652 0.065143 9.322505 6.591501 1.257356 -0.462486 9.328773 -4.601328 12.047241 0.000000 197 O 8.426346 2.981779 9.438256 -0.586397 38.681141 0.52893720E+03 0.12670029E+05 9.120312 7.065726 0.369679 2.165607 0.996451 27.860360 73.222426 0.722424 0.353949 -1.142459 0.008955 -0.012465 -0.040443 0.043257 -0.038966 -0.006970 0.042008 0.046157 -0.024449 -0.063511 0.001943 0.061568 11.201525 8.661774 -5.443486 -2.540293 15.991929 2.704802 8.950871 -0.000001 198 O -0.059240 3.074116 7.728480 -0.566951 31.172417 0.45838767E+03 0.10570268E+05 7.749481 6.541825 1.057904 2.386432 0.998763 27.248159 69.749478 0.758677 0.350103 -1.148165 -0.012671 -0.003827 0.023448 0.026926 0.061572 0.030444 -0.033073 0.064801 0.119405 -0.103105 0.042791 0.060314 8.578365 5.683429 0.657326 -2.164618 9.769637 -3.476434 10.282028 -0.000001 199 N 0.300126 4.007901 3.504860 -0.222924 22.314462 0.34951402E+03 0.77370827E+04 6.802580 6.121399 -0.418814 1.953830 0.993130 25.143782 68.863220 0.688217 0.402039 -1.079654 0.039352 -0.022029 0.112607 0.121302 -0.019725 0.012195 0.027928 0.010735 -0.048745 -0.044332 0.013764 0.030568 7.223180 5.936633 -1.542521 -0.633915 8.126311 0.451922 7.606596 -0.000000 200 N 5.236467 12.443074 5.570386 -0.220704 22.280726 0.34891211E+03 0.77214059E+04 6.799234 6.118981 -0.420867 1.953393 0.993240 25.125632 68.831417 0.687784 0.402414 -1.079266 0.040658 0.022048 -0.112668 0.121792 0.019282 -0.011561 0.027657 0.011677 -0.051035 -0.043941 0.013403 0.030537 7.218909 5.934253 1.538834 0.631047 8.121003 0.453613 7.601472 -0.000000 201 N 4.636207 12.090315 14.645633 -0.222924 22.314460 0.34951399E+03 0.77370819E+04 6.802580 6.121399 -0.418814 1.953830 0.993130 25.143781 68.863218 0.688217 0.402039 -1.079654 -0.039352 0.022029 -0.112607 0.121302 -0.019725 0.012195 0.027928 0.010735 -0.048745 -0.044332 0.013764 0.030568 7.223180 5.936633 -1.542521 -0.633915 8.126311 0.451922 7.606595 -0.000000 202 N -0.300134 3.655142 12.580107 -0.220704 22.280726 0.34891211E+03 0.77214059E+04 6.799234 6.118981 -0.420867 1.953393 0.993240 25.125632 68.831417 0.687784 0.402414 -1.079266 -0.040658 -0.022048 0.112668 0.121792 0.019282 -0.011561 0.027657 0.011677 -0.051035 -0.043941 0.013403 0.030537 7.218909 5.934253 1.538834 0.631047 8.121003 0.453613 7.601472 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000043 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= 122836 The rms potential error without charges in kcal/mol is= 7.25518 The rms potential error with partial charges in kcal/mol is= 0.64604 The RRMSE value at monopole order= 0.08905 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.63589 The RRMSE value at monopole order with cloud penetration is= 0.08765 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38286 The RRMSE value at dipole order= 0.05277 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36417 The RRMSE value at dipole order with cloud penetration= 0.05019 ****************************************************** 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.