224 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.242200 0.000000 0.000000 }, { 0.000000 19.391000 0.000000 }, { -4.134823 0.000000 21.548787 }] Zn 2.395195 14.030358 8.043947 1.039510 Zn -0.254550 14.563223 13.572503 1.026669 Zn 1.658494 4.334858 2.730447 1.039513 Zn 0.173416 4.867723 18.750677 1.026668 Zn 5.712182 5.360642 13.504840 1.039513 Zn 8.361927 4.827777 7.976284 1.026669 Zn 6.448883 15.056142 18.818340 1.039514 Zn 7.933961 14.523277 2.798110 1.026669 H 0.373043 8.148098 6.152179 0.130942 H 0.887579 10.329586 6.820191 0.119338 H -1.746459 1.398091 17.032161 0.120551 H -2.098603 18.574639 16.372768 0.126371 H 6.675283 14.015815 12.998228 0.130131 H 5.003431 13.951825 11.362675 0.120169 H 3.953778 11.690834 3.594338 0.360024 H 4.077896 10.467262 2.756090 0.347541 H 1.832096 17.731130 13.879574 0.336360 H 2.528037 19.043901 13.972233 0.349525 H 7.455713 13.767610 7.393389 0.355409 H 8.874737 13.920799 7.820055 0.348399 H 2.932601 8.596030 3.014675 0.130181 H 1.797232 1.415543 15.088461 0.140035 H 9.494764 14.180638 10.030960 0.134982 H 3.680645 17.843598 4.622215 0.130940 H 3.166109 0.634086 3.954202 0.119336 H 1.665324 11.093591 15.291019 0.120550 H 2.017469 8.879139 15.950412 0.126370 H 5.485783 4.320315 19.324952 0.130127 H 7.157635 4.256325 20.960505 0.120169 H 0.099911 1.995334 7.180056 0.360022 H -0.024207 0.771762 8.018304 0.347539 H -1.913231 8.035630 18.443607 0.336360 H -2.609171 9.348401 18.350947 0.349526 H 8.840175 4.072110 3.381005 0.355409 H 7.421151 4.225299 2.954339 0.348398 H 1.121087 18.291530 7.759718 0.130178 H -1.878367 11.111043 17.234720 0.140035 H 6.801124 4.485138 0.743433 0.134982 H 7.734334 11.242902 15.396608 0.130943 H 7.219798 9.061414 14.728596 0.119335 H 9.853836 17.992909 4.516626 0.120550 H 10.205980 0.816361 5.176019 0.126370 H 1.432094 5.375185 8.550559 0.130127 H 3.103946 5.439176 10.186112 0.120169 H 4.153599 7.700166 17.954449 0.360024 H 4.029481 8.923738 18.792697 0.347541 H 6.275281 1.659870 7.669213 0.336359 H 5.579340 0.347099 7.576554 0.349524 H 0.651664 5.623390 14.155398 0.355409 H -0.767360 5.470201 13.728732 0.348399 H 5.174776 10.794970 18.534112 0.130180 H 6.310145 17.975457 6.460326 0.140035 H -1.387387 5.210362 11.517827 0.134983 H 4.426732 1.547402 16.926572 0.130942 H 4.941268 18.756914 17.594585 0.119338 H 6.442053 8.297409 6.257768 0.120549 H 6.089908 10.511861 5.598375 0.126370 H 2.621594 15.070685 2.223835 0.130127 H 0.949742 15.134676 0.588282 0.120169 H 8.007466 17.395666 14.368731 0.360026 H 8.131584 18.619238 13.530483 0.347541 H 10.020608 11.355370 3.105180 0.336359 H 10.716548 10.042599 3.197840 0.349524 H -0.732798 15.318890 18.167782 0.355409 H 0.686226 15.165701 18.594448 0.348398 H 6.986290 1.099470 13.789069 0.130181 H 9.985744 8.279957 4.314067 0.140035 H 1.306253 14.905862 20.805354 0.134982 C 2.585031 12.117436 5.897903 0.583176 C 2.234564 10.742614 5.382887 -0.134150 C 2.867496 10.224874 4.240801 0.331137 C 2.548981 8.900469 3.839994 -0.237515 C 1.661688 8.136464 4.546794 0.000802 C 1.030410 8.675533 5.680260 -0.105514 C 1.340818 9.957279 6.059519 -0.082098 C 1.363522 6.718982 4.167535 0.571286 C -0.640611 16.926404 14.931155 0.571569 C -0.376691 18.367155 15.297484 -0.146155 C 0.777052 19.016754 14.924690 0.318348 C 1.013861 0.923012 15.362130 -0.223068 C 0.076544 1.576488 16.163745 -0.000905 C -1.085290 0.940464 16.508526 -0.126162 C -1.302973 19.032267 16.092634 -0.078969 C 0.393892 2.924163 16.704620 0.571648 C 5.113632 13.897530 8.753117 0.577934 C 6.236207 13.930494 9.742207 -0.127727 C 7.561009 13.975094 9.339244 0.317473 C 8.585630 14.097257 10.334798 -0.228566 C 8.240300 14.126344 11.675133 0.001847 C 6.910221 14.039084 12.067321 -0.107294 C 5.925536 13.967337 11.093316 -0.084287 C 9.320709 14.264020 12.718094 0.564669 C 1.468658 2.421936 4.876490 0.583174 C 1.819124 1.047114 5.391507 -0.134148 C 1.186192 0.529374 6.533592 0.331137 C 1.504707 18.595969 6.934400 -0.237510 C 2.392001 17.831964 6.227599 0.000799 C 3.023279 18.371033 5.094133 -0.105507 C 2.712871 0.261779 4.714875 -0.082099 C 2.690167 16.414482 6.606858 0.571285 C 0.559477 7.230904 17.392026 0.571571 C 0.295557 8.671655 17.025697 -0.146156 C -0.858186 9.321254 17.398491 0.318349 C -1.094995 10.618512 16.961050 -0.223066 C -0.157679 11.271988 16.159435 -0.000906 C 1.004155 10.635964 15.814655 -0.126160 C 1.221839 9.336767 16.230546 -0.078968 C -0.475027 12.619663 15.618561 0.571647 C 11.182257 4.202030 2.021276 0.577934 C 10.059681 4.234994 1.032187 -0.127727 C 8.734880 4.279594 1.435149 0.317472 C 7.710258 4.401757 0.439595 -0.228565 C 3.920765 4.430843 20.648048 0.001847 C 5.250844 4.343584 20.255860 -0.107288 C 6.235529 4.271837 21.229865 -0.084289 C 2.840356 4.568520 19.605086 0.564667 C 5.522346 7.273564 15.650884 0.583177 C 5.872813 8.648386 16.165900 -0.134149 C 5.239881 9.166126 17.307986 0.331136 C 5.558396 10.490531 17.708793 -0.237513 C 6.445689 11.254536 17.001993 0.000800 C 7.076967 10.715467 15.868527 -0.105513 C 6.766559 9.433722 15.489268 -0.082098 C 6.743855 12.672019 17.381252 0.571287 C 8.747988 2.464596 6.617632 0.571569 C 8.484068 1.023845 6.251303 -0.146155 C 7.330325 0.374246 6.624097 0.318348 C 7.093516 18.467988 6.186657 -0.223065 C 8.030833 17.814512 5.385042 -0.000906 C 9.192667 18.450537 5.040261 -0.126158 C 9.410350 0.358734 5.456153 -0.078968 C 7.713485 16.466837 4.844167 0.571648 C 2.993745 5.493470 12.795670 0.577935 C 1.871170 5.460506 11.806580 -0.127727 C 0.546368 5.415906 12.209543 0.317472 C -0.478253 5.293743 11.213989 -0.228566 C -0.132923 5.264657 9.873654 0.001848 C 1.197156 5.351916 9.481466 -0.107288 C 2.181841 5.423663 10.455471 -0.084289 C -1.213332 5.126980 8.830693 0.564665 C 6.638719 16.969064 16.672297 0.583179 C 6.288253 18.343886 16.157280 -0.134151 C 6.921185 18.861626 15.015195 0.331137 C 6.602670 0.795031 14.614387 -0.237515 C 5.715376 1.559036 15.321188 0.000802 C 5.084098 1.019967 16.454654 -0.105517 C 5.394506 19.129222 16.833912 -0.082097 C 5.417210 2.976519 14.941929 0.571288 C 7.547900 12.160096 4.156761 0.571572 C 7.811820 10.719345 4.523090 -0.146157 C 8.965563 10.069746 4.150296 0.318349 C 9.202372 8.772488 4.587737 -0.223065 C 8.265056 8.119012 5.389352 -0.000905 C 7.103222 8.755037 5.734132 -0.126158 C 6.885538 10.054234 5.318241 -0.078967 C 8.582404 6.771337 5.930226 0.571646 C -3.074880 15.188970 19.527511 0.577937 C -1.952304 15.156006 20.516600 -0.127726 C -0.627503 15.111406 20.113638 0.317472 C 0.397119 14.989243 21.109192 -0.228565 C 4.186612 14.960157 0.900739 0.001846 C 2.856533 15.047416 1.292927 -0.107285 C 1.871848 15.119163 0.318922 -0.084290 C 5.267021 14.822480 1.943701 0.564666 N 3.733427 10.876412 3.428412 -0.624281 N 1.848157 18.547492 14.146779 -0.673367 N 8.037695 13.880078 8.016149 -0.626015 N 0.320262 1.180912 7.345981 -0.624274 N -1.929291 8.851992 18.176402 -0.673367 N 8.258194 4.184578 2.758245 -0.626007 N 4.373950 8.514588 18.120375 -0.624277 N 6.259220 0.843508 7.402008 -0.673364 N 0.069682 5.510922 13.532638 -0.626008 N 7.787115 18.210088 14.202806 -0.624283 N 10.036668 10.539009 3.372385 -0.673364 N -0.150817 15.206422 18.790542 -0.626004 O 3.388120 12.799999 5.247130 -0.434476 O 2.020420 12.470352 6.971033 -0.610024 O 0.450018 6.133373 4.749353 -0.410213 O 2.028510 6.185729 3.260331 -0.600601 O 0.121326 16.398969 14.092907 -0.593319 O -1.622477 16.364065 15.435396 -0.452600 O 1.302402 3.597031 16.161590 -0.408579 O -0.281020 3.341069 17.663541 -0.585860 O 5.388475 13.785062 7.531301 -0.434262 O 3.958470 13.961520 9.203487 -0.591008 O 8.981841 14.264020 13.922671 -0.408269 O -1.737143 14.322193 12.345300 -0.590742 O 0.665568 3.104499 5.527264 -0.434473 O 2.033268 2.774852 3.803361 -0.610025 O 3.603671 15.828873 6.025041 -0.410213 O 2.025178 15.881229 7.514062 -0.600599 O -0.202460 6.703469 18.230274 -0.593319 O 1.541343 6.668565 16.887784 -0.452606 O -1.383537 13.292531 16.161590 -0.408581 O 0.199885 13.036569 14.659640 -0.585860 O 10.907413 4.089562 3.243092 -0.434264 O 0.095219 4.266020 1.570907 -0.591009 O 3.179224 4.568520 18.400509 -0.408274 O 1.656008 4.626693 19.977880 -0.590744 O 4.719257 6.591001 16.301657 -0.434478 O 6.086957 6.920648 14.577754 -0.610025 O 7.657359 13.257627 16.799434 -0.410214 O 6.078867 13.205271 18.288456 -0.600601 O 7.986051 2.992031 7.455880 -0.593319 O 9.729854 3.026935 6.113391 -0.452602 O 6.804975 15.793970 5.387197 -0.408581 O 8.388397 16.049931 3.885246 -0.585859 O 2.718902 5.605938 14.017486 -0.434265 O 4.148907 5.429480 12.345300 -0.591008 O -0.874464 5.126980 7.626116 -0.408270 O 9.844520 5.068807 9.203487 -0.590743 O 7.441809 16.286501 16.021523 -0.434481 O 6.074109 16.616148 17.745426 -0.610024 O 4.503706 3.562127 15.523746 -0.410213 O 6.082199 3.509771 14.034725 -0.600599 O 8.309837 12.687531 3.318513 -0.593320 O 6.566034 12.722435 4.661003 -0.452605 O 9.490914 6.098470 5.387197 -0.408581 O 7.907492 6.354431 6.889147 -0.585861 O -2.800036 15.301438 18.305695 -0.434270 O 8.012158 15.124980 19.977880 -0.591010 O 4.928153 14.822480 3.148278 -0.408273 O 6.451369 14.764307 1.570907 -0.590745 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 2.395195 14.030358 8.043947 1.039510 73.654426 0.13852751E+04 0.40996430E+05 14.787455 12.499660 0.140394 1.950761 0.998177 42.190767 112.026444 0.489333 0.422953 -1.125121 -0.064647 -0.011018 0.071324 0.096890 0.024862 -0.142885 -0.019187 0.123657 0.118233 -0.102953 -0.084320 0.187273 17.140120 15.463205 0.119002 4.113046 21.509109 1.530318 14.448045 -0.001008 2 Zn -0.254550 14.563223 13.572503 1.026669 74.462300 0.14027186E+04 0.41631198E+05 14.866051 12.552544 0.129841 1.943370 0.998376 42.452110 112.779088 0.489929 0.421235 -1.126579 0.062965 -0.019866 -0.067305 0.094282 -0.024104 -0.142519 0.021423 0.146084 0.073735 -0.100998 -0.089105 0.190104 17.324095 14.500761 0.644065 4.344950 22.144748 -0.885235 15.326776 -0.001274 3 Zn 1.658494 4.334858 2.730447 1.039513 73.654082 0.13852664E+04 0.40996105E+05 14.787403 12.499616 0.140403 1.950765 0.998177 42.190683 112.026093 0.489334 0.422952 -1.125122 0.064645 -0.011018 -0.071322 0.096887 -0.024863 -0.142886 0.019188 0.123656 0.118233 -0.102954 -0.084320 0.187274 17.140060 15.463146 -0.119000 4.113027 21.509042 -1.530309 14.447992 -0.001007 4 Zn 0.173416 4.867723 18.750677 1.026668 74.462145 0.14027159E+04 0.41631095E+05 14.866027 12.552531 0.129839 1.943370 0.998376 42.452087 112.778983 0.489930 0.421235 -1.126579 -0.062964 -0.019866 0.067303 0.094280 0.024104 -0.142519 -0.021423 0.146083 0.073734 -0.100998 -0.089105 0.190103 17.324061 14.500725 -0.644056 4.344932 22.144710 0.885245 15.326747 -0.001260 5 Zn 5.712182 5.360642 13.504840 1.039513 73.654288 0.13852711E+04 0.40996283E+05 14.787437 12.499642 0.140396 1.950762 0.998177 42.190717 112.026266 0.489333 0.422953 -1.125121 0.064646 0.011017 -0.071323 0.096889 0.024862 -0.142885 -0.019187 0.123656 0.118234 -0.102953 -0.084320 0.187273 17.140105 15.463191 0.119003 4.113046 21.509099 1.530314 14.448024 -0.001012 6 Zn 8.361927 4.827777 7.976284 1.026669 74.462077 0.14027149E+04 0.41631056E+05 14.866017 12.552525 0.129843 1.943371 0.998376 42.452073 112.778923 0.489930 0.421235 -1.126579 -0.062963 0.019866 0.067303 0.094280 -0.024104 -0.142519 0.021423 0.146083 0.073736 -0.100998 -0.089105 0.190103 17.324043 14.500716 0.644062 4.344927 22.144672 -0.885234 15.326740 -0.001259 7 Zn 6.448883 15.056142 18.818340 1.039514 73.654006 0.13852647E+04 0.40996044E+05 14.787395 12.499610 0.140397 1.950763 0.998177 42.190655 112.026003 0.489334 0.422952 -1.125122 -0.064645 0.011017 0.071322 0.096888 -0.024862 -0.142885 0.019188 0.123657 0.118234 -0.102953 -0.084320 0.187273 17.140052 15.463136 -0.119000 4.113019 21.509040 -1.530309 14.447980 -0.001001 8 Zn 7.933961 14.523277 2.798110 1.026669 74.461969 0.14027124E+04 0.41630964E+05 14.866002 12.552513 0.129840 1.943370 0.998376 42.452051 112.778834 0.489930 0.421235 -1.126579 0.062964 0.019865 -0.067303 0.094280 0.024104 -0.142518 -0.021423 0.146083 0.073735 -0.100998 -0.089105 0.190103 17.324025 14.500708 -0.644057 4.344928 22.144643 0.885233 15.326724 -0.001235 9 H 0.373043 8.148098 6.152179 0.130942 1.214428 0.88148689E+01 0.88055988E+02 1.838309 1.703888 -1.052391 2.384359 0.997611 3.434158 9.483253 0.496439 1.235086 -0.720170 -0.031920 -0.023258 0.022754 0.045580 0.005853 -0.016748 0.000692 0.004736 0.006896 -0.016710 -0.002387 0.019097 1.917476 2.019811 0.484498 -0.328862 2.015144 -0.271518 1.717474 0.001317 10 H 0.887579 10.329586 6.820191 0.119338 1.279276 0.96588466E+01 0.97556533E+02 1.825510 1.726180 -1.054529 2.379178 0.997301 3.350909 8.951717 0.524200 1.156853 -0.740762 -0.022171 0.012657 0.033160 0.041849 0.004512 -0.017454 -0.000174 0.005770 0.011162 -0.016058 -0.004233 0.020291 1.851782 1.722708 -0.074840 -0.353888 1.798746 0.337310 2.033893 -0.000529 11 H -1.746459 1.398091 17.032161 0.120551 1.275346 0.96006761E+01 0.96939053E+02 1.827689 1.725956 -1.033687 2.385544 0.997751 3.368617 9.033010 0.521339 1.163560 -0.738805 -0.028957 0.016960 0.021883 0.040062 0.001388 -0.015835 0.003587 0.009557 -0.034628 -0.020484 0.001663 0.018821 1.855037 2.019084 -0.238486 -0.350317 1.848016 0.309741 1.698010 0.000419 12 H -2.098603 18.574639 16.372768 0.126371 1.206121 0.88057175E+01 0.88428093E+02 1.867530 1.730753 -1.081746 2.373199 0.996720 3.533013 9.959730 0.478128 1.275665 -0.710444 -0.036210 -0.019684 0.019548 0.045615 0.003516 -0.016625 0.002457 0.015791 -0.015672 -0.017084 -0.004055 0.021139 1.951713 2.389410 0.509839 -0.212433 1.942779 -0.097009 1.522951 0.000328 13 H 6.675283 14.015815 12.998228 0.130131 1.226547 0.88768514E+01 0.88408349E+02 1.821270 1.688390 -1.024444 2.398626 0.997950 3.351936 9.099521 0.510686 1.204253 -0.728198 -0.013722 -0.003179 0.043035 0.045281 0.000890 -0.011675 -0.001844 0.023661 0.033998 -0.017616 -0.003195 0.020810 1.899510 1.595201 0.025658 -0.115823 1.451003 -0.027818 2.652327 0.001430 14 H 5.003431 13.951825 11.362675 0.120169 1.237799 0.91736503E+01 0.91419039E+02 1.774451 1.672065 -1.059433 2.375350 0.997388 3.339168 8.844575 0.537794 1.142866 -0.743431 -0.038914 -0.000737 0.015710 0.041972 0.000787 -0.012035 0.000472 0.021692 0.029957 -0.015910 -0.004221 0.020131 1.807774 2.356523 0.027750 -0.152633 1.377255 -0.005799 1.689544 -0.000413 15 H 3.953778 11.690834 3.594338 0.360024 0.495396 0.29274191E+01 0.22847110E+02 1.130585 1.075874 -1.234816 2.433890 0.999936 2.403464 6.444092 0.529286 1.482754 -0.668507 0.009919 0.019045 -0.000778 0.021487 0.010282 -0.013795 -0.004877 -0.006144 -0.005110 -0.016686 -0.002730 0.019416 1.160421 1.028724 0.159985 -0.006974 1.445350 0.071153 1.007191 0.002171 16 H 4.077896 10.467262 2.756090 0.347541 0.530440 0.32017787E+01 0.24895579E+02 1.084384 1.051163 -1.082949 2.519977 0.999926 2.105570 5.174133 0.608689 1.294136 -0.709938 0.012608 -0.011417 -0.021291 0.027251 0.008023 -0.018941 0.007205 -0.014469 0.008480 -0.026293 0.009291 0.017002 1.091209 1.030680 -0.034115 -0.161449 1.038960 0.125242 1.203988 0.001351 17 H 1.832096 17.731130 13.879574 0.336360 0.582577 0.35689456E+01 0.28686748E+02 1.166863 1.116566 -1.154407 2.452762 0.999984 2.355787 6.003135 0.581708 1.309966 -0.703521 0.002145 -0.020598 -0.007197 0.021924 -0.004331 -0.019706 0.011998 0.002384 -0.033430 -0.025969 0.001161 0.024808 1.183711 1.064035 0.050837 -0.036794 1.462147 0.169692 1.024951 0.001184 18 H 2.528037 19.043901 13.972233 0.349525 0.544999 0.32640608E+01 0.25643063E+02 1.123601 1.075958 -1.142235 2.486646 0.999855 2.187645 5.501597 0.586179 1.330038 -0.701229 0.022799 0.015806 -0.006463 0.028485 0.005288 -0.019210 0.009039 -0.002305 -0.049015 -0.029935 0.012110 0.017825 1.142074 1.334295 0.211653 -0.112129 1.119152 -0.023715 0.972776 0.000822 19 H 7.455713 13.767610 7.393389 0.355409 0.497053 0.29695071E+01 0.23307513E+02 1.137996 1.086665 -1.349485 2.373190 0.999129 2.489812 6.740827 0.523307 1.491208 -0.666152 -0.010042 -0.002218 -0.018995 0.021601 0.001832 -0.004782 0.003790 0.016812 0.046971 -0.017011 -0.000330 0.017341 1.166919 1.208771 0.035488 0.225671 0.959869 0.058875 1.332119 0.002464 20 H 8.874737 13.920799 7.820055 0.348399 0.524060 0.31399802E+01 0.24302944E+02 1.074708 1.040174 -1.078044 2.521802 0.999933 2.106800 5.169808 0.612432 1.292159 -0.710017 0.026911 0.001287 -0.010690 0.028985 0.002501 -0.003784 0.003681 0.042920 0.037435 -0.028220 0.010345 0.017875 1.082221 1.312320 0.013413 -0.107316 0.903761 0.005949 1.030581 0.001558 21 H 2.932601 8.596030 3.014675 0.130181 1.264737 0.97805979E+01 0.99479792E+02 1.833778 1.754068 -1.128131 2.346310 0.996455 3.422071 9.290395 0.510479 1.179664 -0.734312 0.012354 -0.010752 -0.031974 0.035924 0.007253 -0.012546 0.000808 -0.000133 0.025182 -0.015814 -0.000807 0.016621 1.850524 1.678776 0.010113 -0.322348 1.787041 0.260255 2.085756 -0.000273 22 H 1.797232 1.415543 15.088461 0.140035 1.177788 0.88334201E+01 0.88929478E+02 1.846042 1.740069 -1.265447 2.291229 0.994796 3.561863 10.110580 0.473319 1.285391 -0.707872 0.028158 0.022872 -0.011860 0.038166 0.006253 -0.012281 0.001120 0.007892 -0.000688 -0.013251 -0.002040 0.015291 1.901157 2.225285 0.426747 -0.207280 1.960683 -0.031181 1.517501 0.000522 23 H 9.494764 14.180638 10.030960 0.134982 1.220445 0.92873273E+01 0.93334409E+02 1.793301 1.710942 -1.167049 2.332122 0.996286 3.392000 9.181193 0.515637 1.181982 -0.733276 0.033651 0.003616 -0.013137 0.036305 0.002168 -0.010341 -0.000459 0.019519 0.024628 -0.014129 -0.003325 0.017453 1.812274 2.261345 0.075460 -0.143943 1.396825 0.003780 1.778651 -0.000312 24 H 3.680645 17.843598 4.622215 0.130940 1.214433 0.88149106E+01 0.88056480E+02 1.838311 1.703889 -1.052392 2.384357 0.997611 3.434167 9.483272 0.496440 1.235083 -0.720171 0.031920 -0.023257 -0.022755 0.045580 -0.005853 -0.016748 -0.000691 0.004737 0.006897 -0.016709 -0.002388 0.019098 1.917479 2.019813 -0.484499 -0.328862 2.015147 0.271519 1.717475 0.001320 25 H 3.166109 0.634086 3.954202 0.119336 1.279278 0.96588543E+01 0.97556586E+02 1.825507 1.726178 -1.054531 2.379176 0.997301 3.350911 8.951708 0.524202 1.156849 -0.740763 0.022171 0.012657 -0.033160 0.041849 -0.004512 -0.017454 0.000173 0.005770 0.011162 -0.016058 -0.004233 0.020291 1.851780 1.722705 0.074839 -0.353887 1.798743 -0.337310 2.033891 -0.000526 26 H 1.665324 11.093591 15.291019 0.120550 1.275337 0.96005906E+01 0.96937973E+02 1.827681 1.725949 -1.033671 2.385552 0.997751 3.368604 9.032965 0.521340 1.163561 -0.738804 0.028957 0.016960 -0.021883 0.040062 -0.001387 -0.015834 -0.003586 0.009557 -0.034627 -0.020483 0.001662 0.018821 1.855028 2.019074 0.238483 -0.350314 1.848008 -0.309739 1.698003 0.000415 27 H 2.017469 8.879139 15.950412 0.126370 1.206123 0.88057340E+01 0.88428270E+02 1.867530 1.730752 -1.081746 2.373199 0.996720 3.533014 9.959722 0.478129 1.275662 -0.710445 0.036210 -0.019684 -0.019548 0.045615 -0.003516 -0.016625 -0.002457 0.015792 -0.015672 -0.017084 -0.004055 0.021139 1.951713 2.389410 -0.509839 -0.212433 1.942779 0.097009 1.522950 0.000327 28 H 5.485783 4.320315 19.324952 0.130127 1.226559 0.88769513E+01 0.88409575E+02 1.821281 1.688399 -1.024460 2.398618 0.997950 3.351947 9.099557 0.510685 1.204253 -0.728198 0.013722 -0.003179 -0.043035 0.045282 -0.000890 -0.011675 0.001844 0.023663 0.033999 -0.017616 -0.003194 0.020811 1.899523 1.595209 -0.025659 -0.115825 1.451011 0.027818 2.652350 0.001435 29 H 7.157635 4.256325 20.960505 0.120169 1.237800 0.91736607E+01 0.91419183E+02 1.774453 1.672067 -1.059435 2.375350 0.997388 3.339167 8.844579 0.537793 1.142868 -0.743430 0.038915 -0.000737 -0.015710 0.041973 -0.000787 -0.012035 -0.000472 0.021692 0.029957 -0.015910 -0.004221 0.020131 1.807776 2.356525 -0.027749 -0.152634 1.377257 0.005800 1.689547 -0.000409 30 H 0.099911 1.995334 7.180056 0.360022 0.495394 0.29274083E+01 0.22847004E+02 1.130583 1.075872 -1.234817 2.433891 0.999936 2.403458 6.444072 0.529286 1.482755 -0.668507 -0.009919 0.019045 0.000778 0.021487 -0.010282 -0.013795 0.004877 -0.006143 -0.005110 -0.016685 -0.002730 0.019416 1.160420 1.028722 -0.159985 -0.006974 1.445349 -0.071153 1.007189 0.002168 31 H -0.024207 0.771762 8.018304 0.347539 0.530441 0.32017895E+01 0.24895683E+02 1.084386 1.051165 -1.082949 2.519977 0.999926 2.105571 5.174137 0.608688 1.294137 -0.709938 -0.012608 -0.011417 0.021291 0.027251 -0.008023 -0.018940 -0.007205 -0.014468 0.008480 -0.026292 0.009291 0.017002 1.091212 1.030682 0.034116 -0.161450 1.038962 -0.125242 1.203992 0.001344 32 H -1.913231 8.035630 18.443607 0.336360 0.582572 0.35689085E+01 0.28686362E+02 1.166855 1.116558 -1.154403 2.452764 0.999984 2.355774 6.003084 0.581711 1.309962 -0.703522 -0.002145 -0.020598 0.007197 0.021924 0.004331 -0.019705 -0.011998 0.002384 -0.033429 -0.025967 0.001160 0.024807 1.183703 1.064028 -0.050836 -0.036794 1.462136 -0.169690 1.024945 0.001186 33 H -2.609171 9.348401 18.350947 0.349526 0.544995 0.32640341E+01 0.25642791E+02 1.123595 1.075953 -1.142236 2.486646 0.999855 2.187635 5.501558 0.586182 1.330034 -0.701230 -0.022799 0.015806 0.006463 0.028485 -0.005288 -0.019209 -0.009039 -0.002305 -0.049013 -0.029934 0.012109 0.017825 1.142067 1.334286 -0.211651 -0.112128 1.119145 0.023714 0.972770 0.000825 34 H 8.840175 4.072110 3.381005 0.355409 0.497054 0.29695184E+01 0.23307630E+02 1.137999 1.086668 -1.349497 2.373185 0.999129 2.489819 6.740856 0.523305 1.491210 -0.666151 0.010043 -0.002218 0.018995 0.021601 -0.001832 -0.004782 -0.003790 0.016813 0.046972 -0.017012 -0.000329 0.017341 1.166923 1.208774 -0.035488 0.225672 0.959871 -0.058876 1.332123 0.002464 35 H 7.421151 4.225299 2.954339 0.348398 0.524064 0.31400110E+01 0.24303244E+02 1.074714 1.040179 -1.078046 2.521800 0.999933 2.106808 5.169836 0.612430 1.292160 -0.710017 -0.026911 0.001287 0.010690 0.028986 -0.002501 -0.003784 -0.003681 0.042921 0.037437 -0.028221 0.010345 0.017875 1.082227 1.312329 -0.013413 -0.107317 0.903765 -0.005949 1.030586 0.001557 36 H 1.121087 18.291530 7.759718 0.130178 1.264745 0.97806764E+01 0.99480817E+02 1.833789 1.754077 -1.128132 2.346309 0.996455 3.422083 9.290446 0.510477 1.179667 -0.734311 -0.012354 -0.010752 0.031974 0.035924 -0.007253 -0.012545 -0.000808 -0.000133 0.025183 -0.015814 -0.000807 0.016621 1.850535 1.678785 -0.010113 -0.322352 1.787051 -0.260258 2.085768 -0.000278 37 H -1.878367 11.111043 17.234720 0.140035 1.177787 0.88334094E+01 0.88929319E+02 1.846039 1.740067 -1.265438 2.291233 0.994796 3.561858 10.110554 0.473320 1.285389 -0.707873 -0.028158 0.022872 0.011860 0.038166 -0.006253 -0.012280 -0.001119 0.007892 -0.000688 -0.013251 -0.002040 0.015290 1.901153 2.225281 -0.426745 -0.207280 1.960679 0.031181 1.517499 0.000522 38 H 6.801124 4.485138 0.743433 0.134982 1.220445 0.92873167E+01 0.93334198E+02 1.793294 1.710935 -1.167054 2.332120 0.996286 3.391996 9.181152 0.515641 1.181975 -0.733277 -0.033651 0.003616 0.013137 0.036305 -0.002168 -0.010341 0.000459 0.019519 0.024628 -0.014129 -0.003325 0.017453 1.812267 2.261337 -0.075459 -0.143944 1.396821 -0.003780 1.778644 -0.000310 39 H 7.734334 11.242902 15.396608 0.130943 1.214440 0.88149811E+01 0.88057412E+02 1.838322 1.703899 -1.052412 2.384348 0.997611 3.434181 9.483341 0.496437 1.235087 -0.720170 0.031920 0.023257 -0.022754 0.045580 0.005853 -0.016749 0.000692 0.004736 0.006897 -0.016710 -0.002387 0.019098 1.917491 2.019827 0.484504 -0.328865 2.015160 -0.271521 1.717485 0.001312 40 H 7.219798 9.061414 14.728596 0.119335 1.279287 0.96589555E+01 0.97557967E+02 1.825526 1.726195 -1.054534 2.379176 0.997301 3.350922 8.951785 0.524195 1.156860 -0.740761 0.022171 -0.012657 -0.033160 0.041849 0.004512 -0.017454 -0.000173 0.005770 0.011162 -0.016058 -0.004233 0.020291 1.851799 1.722722 -0.074841 -0.353893 1.798763 0.337316 2.033912 -0.000534 41 H 9.853836 17.992909 4.516626 0.120550 1.275337 0.96005833E+01 0.96937825E+02 1.827676 1.725944 -1.033672 2.385551 0.997751 3.368603 9.032942 0.521343 1.163555 -0.738806 0.028957 -0.016959 -0.021883 0.040062 0.001387 -0.015834 0.003586 0.009557 -0.034627 -0.020483 0.001662 0.018821 1.855023 2.019068 -0.238483 -0.350313 1.848003 0.309737 1.697998 0.000426 42 H 10.205980 0.816361 5.176019 0.126370 1.206121 0.88057117E+01 0.88427983E+02 1.867527 1.730750 -1.081741 2.373201 0.996720 3.533009 9.959702 0.478129 1.275661 -0.710445 0.036210 0.019684 -0.019548 0.045615 0.003516 -0.016625 0.002457 0.015791 -0.015672 -0.017084 -0.004054 0.021139 1.951710 2.389406 0.509837 -0.212433 1.942774 -0.097009 1.522949 0.000328 43 H 1.432094 5.375185 8.550559 0.130127 1.226561 0.88769658E+01 0.88409753E+02 1.821283 1.688400 -1.024466 2.398615 0.997950 3.351951 9.099569 0.510685 1.204252 -0.728198 0.013722 0.003179 -0.043035 0.045282 0.000890 -0.011675 -0.001844 0.023663 0.033999 -0.017616 -0.003194 0.020811 1.899524 1.595210 0.025659 -0.115825 1.451011 -0.027818 2.652352 0.001436 44 H 3.103946 5.439176 10.186112 0.120169 1.237800 0.91736622E+01 0.91419229E+02 1.774455 1.672069 -1.059434 2.375350 0.997388 3.339169 8.844594 0.537792 1.142871 -0.743430 0.038915 0.000737 -0.015710 0.041973 0.000787 -0.012035 0.000472 0.021692 0.029957 -0.015910 -0.004221 0.020131 1.807778 2.356528 0.027750 -0.152633 1.377258 -0.005800 1.689549 -0.000409 45 H 4.153599 7.700166 17.954449 0.360024 0.495398 0.29274353E+01 0.22847268E+02 1.130588 1.075876 -1.234817 2.433889 0.999936 2.403471 6.444115 0.529286 1.482752 -0.668507 -0.009919 -0.019045 0.000778 0.021488 0.010283 -0.013796 -0.004877 -0.006144 -0.005110 -0.016686 -0.002730 0.019417 1.160425 1.028726 0.159986 -0.006974 1.445355 0.071153 1.007193 0.002168 46 H 4.029481 8.923738 18.792697 0.347541 0.530441 0.32017905E+01 0.24895692E+02 1.084385 1.051164 -1.082948 2.519977 0.999926 2.105574 5.174144 0.608689 1.294135 -0.709938 -0.012608 0.011417 0.021291 0.027251 0.008023 -0.018941 0.007205 -0.014469 0.008480 -0.026294 0.009291 0.017002 1.091211 1.030681 -0.034116 -0.161449 1.038961 0.125242 1.203990 0.001348 47 H 6.275281 1.659870 7.669213 0.336359 0.582574 0.35689216E+01 0.28686497E+02 1.166858 1.116561 -1.154402 2.452765 0.999984 2.355778 6.003100 0.581710 1.309964 -0.703521 -0.002145 0.020598 0.007197 0.021924 -0.004331 -0.019705 0.011998 0.002384 -0.033429 -0.025967 0.001160 0.024807 1.183706 1.064030 0.050837 -0.036794 1.462140 0.169691 1.024947 0.001185 48 H 5.579340 0.347099 7.576554 0.349524 0.544997 0.32640511E+01 0.25642965E+02 1.123599 1.075957 -1.142235 2.486646 0.999855 2.187640 5.501580 0.586180 1.330038 -0.701230 -0.022799 -0.015806 0.006463 0.028485 0.005288 -0.019209 0.009039 -0.002305 -0.049013 -0.029934 0.012109 0.017824 1.142072 1.334293 0.211652 -0.112129 1.119150 -0.023715 0.972774 0.000822 49 H 0.651664 5.623390 14.155398 0.355409 0.497058 0.29695465E+01 0.23307905E+02 1.138004 1.086672 -1.349499 2.373182 0.999128 2.489831 6.740895 0.523305 1.491208 -0.666152 0.010043 0.002218 0.018995 0.021601 0.001832 -0.004782 0.003790 0.016813 0.046973 -0.017012 -0.000329 0.017342 1.166928 1.208780 0.035489 0.225673 0.959875 0.058876 1.332129 0.002462 50 H -0.767360 5.470201 13.728732 0.348399 0.524063 0.31400097E+01 0.24303238E+02 1.074714 1.040180 -1.078045 2.521800 0.999933 2.106810 5.169846 0.612429 1.292162 -0.710017 -0.026912 -0.001287 0.010690 0.028986 0.002501 -0.003784 0.003681 0.042921 0.037437 -0.028221 0.010346 0.017875 1.082227 1.312330 0.013413 -0.107317 0.903765 0.005949 1.030587 0.001553 51 H 5.174776 10.794970 18.534112 0.130180 1.264740 0.97806264E+01 0.99480168E+02 1.833783 1.754071 -1.128134 2.346309 0.996455 3.422075 9.290414 0.510478 1.179666 -0.734312 -0.012354 0.010752 0.031974 0.035924 0.007253 -0.012546 0.000808 -0.000133 0.025183 -0.015814 -0.000807 0.016621 1.850528 1.678779 0.010113 -0.322350 1.787045 0.260256 2.085761 -0.000273 52 H 6.310145 17.975457 6.460326 0.140035 1.177787 0.88334044E+01 0.88929246E+02 1.846038 1.740065 -1.265436 2.291234 0.994796 3.561858 10.110549 0.473321 1.285388 -0.707873 -0.028158 -0.022872 0.011860 0.038166 0.006253 -0.012280 0.001119 0.007892 -0.000688 -0.013250 -0.002040 0.015290 1.901152 2.225279 0.426745 -0.207280 1.960678 -0.031181 1.517498 0.000524 53 H -1.387387 5.210362 11.517827 0.134983 1.220446 0.92873273E+01 0.93334361E+02 1.793297 1.710938 -1.167055 2.332119 0.996286 3.391998 9.181170 0.515639 1.181977 -0.733277 -0.033651 -0.003616 0.013137 0.036305 0.002168 -0.010341 -0.000459 0.019519 0.024629 -0.014129 -0.003325 0.017453 1.812270 2.261341 0.075460 -0.143943 1.396823 0.003780 1.778647 -0.000314 54 H 4.426732 1.547402 16.926572 0.130942 1.214445 0.88150200E+01 0.88057871E+02 1.838325 1.703900 -1.052426 2.384341 0.997611 3.434187 9.483352 0.496438 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-2.069680 17.997482 3.428774 9.913496 0.066247 71 C 2.867496 10.224874 4.240801 0.331137 29.181070 0.33659053E+03 0.74213508E+04 8.434437 6.278427 -0.119141 1.988885 0.998565 24.216976 67.377799 0.632549 0.439168 -1.050352 0.055438 0.038632 -0.040518 0.078788 0.030899 -0.025163 -0.018928 -0.002737 -0.022782 -0.030392 -0.020839 0.051232 9.906418 8.774500 3.524671 -3.001469 12.282860 0.825492 8.661894 0.029024 72 C 2.548981 8.900469 3.839994 -0.237515 37.847248 0.47670747E+03 0.11466877E+05 9.743427 7.259017 -0.003387 1.955183 0.999401 30.927106 89.892323 0.614296 0.414510 -1.065576 -0.001928 -0.024531 0.005722 0.025263 -0.011163 -0.013142 -0.001561 0.032078 0.069428 -0.031688 0.001504 0.030183 11.644023 9.885800 5.655095 -2.164874 16.721690 0.648788 8.324578 0.058064 73 C 1.661688 8.136464 4.546794 0.000802 38.072618 0.43136602E+03 0.10041475E+05 9.770721 6.871121 -0.026205 1.991016 0.999262 27.139847 75.647801 0.641082 0.410431 -1.076584 0.014429 0.034724 0.012764 0.039710 -0.007535 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14.924690 0.318348 30.071197 0.33813181E+03 0.74720193E+04 8.601397 6.296980 -0.175918 1.968903 0.998701 24.467020 68.393451 0.630296 0.439754 -1.048855 0.061987 -0.038538 -0.047368 0.087014 -0.022551 -0.040573 0.031258 -0.006549 -0.035614 -0.048037 -0.014937 0.062974 10.150804 11.452598 2.333884 -2.782925 12.373220 2.098326 6.626595 0.016984 80 C 1.013861 0.923012 15.362130 -0.223068 37.060999 0.48598177E+03 0.11765034E+05 9.670074 7.376631 -0.051909 1.945426 0.999355 30.865908 90.468994 0.602567 0.419882 -1.060470 -0.002406 0.017874 0.013653 0.022620 -0.001680 -0.009193 -0.022779 0.058149 0.069559 -0.048260 0.013737 0.034522 11.164610 9.900593 1.227694 -2.017513 15.977775 3.951717 7.615462 0.044770 81 C 0.076544 1.576488 16.163745 -0.000905 37.970473 0.42653698E+03 0.99122094E+04 9.775266 6.841323 -0.062152 1.981629 0.999314 27.145634 75.875673 0.640527 0.411486 -1.074694 -0.004350 -0.038721 -0.013888 0.041366 -0.009744 -0.002972 -0.007378 -0.000510 0.041498 -0.018336 0.002122 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0.46949792E+03 0.10898527E+05 7.877257 6.549294 0.529246 2.200628 0.998950 27.804196 71.560311 0.770168 0.342599 -1.153655 0.043545 -0.031204 -0.048183 0.072051 -0.036518 0.006067 0.035358 -0.027761 0.069037 -0.059018 0.005053 0.053965 8.808452 6.564289 -0.406168 -1.586073 11.729678 3.812993 8.131388 0.017701 205 O 7.986051 2.992031 7.455880 -0.593319 32.010831 0.47064403E+03 0.10912383E+05 7.829064 6.547421 0.508634 2.206632 0.998394 27.324166 69.876982 0.773392 0.341570 -1.156577 0.037598 -0.039481 -0.042115 0.068892 -0.017098 -0.007895 0.034739 -0.005810 0.014385 -0.034173 -0.009584 0.043757 8.715645 7.003584 -0.023893 -1.646173 11.558784 3.305590 7.584566 0.006731 206 O 9.729854 3.026935 6.113391 -0.452602 33.903501 0.51096175E+03 0.12082604E+05 8.284976 7.014526 0.781781 2.322200 0.997989 26.211090 67.500548 0.717289 0.361110 -1.141598 0.019840 0.010778 -0.013809 0.026467 0.034790 0.006163 -0.059291 0.086745 0.022770 -0.093195 0.033399 0.059796 9.361289 10.447998 3.585613 -1.707769 10.708548 -0.984401 6.927320 0.105961 207 O 6.804975 15.793970 5.387197 -0.408581 32.336721 0.49221097E+03 0.11532937E+05 8.045704 6.893950 0.687783 2.294739 0.998211 25.844451 66.289566 0.721940 0.362090 -1.140626 -0.025323 -0.010553 -0.017578 0.032583 0.028085 -0.004017 -0.041409 0.046963 -0.068850 -0.061905 0.006624 0.055280 8.954733 8.964723 3.505166 -1.499704 10.726692 -1.118899 7.172785 0.203111 208 O 8.388397 16.049931 3.885246 -0.585859 32.174098 0.45651151E+03 0.10519031E+05 7.890180 6.448879 0.524971 2.206747 0.998899 27.405407 70.186778 0.778098 0.341624 -1.154915 -0.031607 0.020618 0.056020 0.067545 -0.035273 0.007190 0.035892 0.018770 0.099473 -0.064484 0.012798 0.051686 9.002685 6.305294 -0.132021 -1.313552 10.707329 4.900808 9.995432 0.017604 209 O 2.718902 5.605938 14.017486 -0.434265 31.204216 0.47616722E+03 0.11082727E+05 7.884846 6.804520 0.519767 2.247926 0.996171 25.877756 66.501096 0.721692 0.364642 -1.136801 0.006153 -0.020615 0.022976 0.031476 -0.004864 -0.031686 -0.009421 -0.059887 0.140589 -0.063318 0.006101 0.057217 8.716050 7.377523 -0.065955 0.334452 5.648388 0.870005 13.122240 0.143561 210 O 4.148907 5.429480 12.345300 -0.591008 32.001197 0.45958806E+03 0.10608022E+05 7.846810 6.476291 0.497022 2.197059 0.998921 27.475270 70.432370 0.775399 0.342228 -1.154373 -0.063344 0.003574 0.024415 0.067981 -0.004048 -0.000486 -0.011102 0.036625 -0.164281 -0.056649 0.010509 0.046140 8.803662 14.201301 -0.415094 1.586344 4.849572 -0.076373 7.360114 0.009968 211 O -0.874464 5.126980 7.626116 -0.408270 31.095724 0.46084957E+03 0.10623091E+05 7.833002 6.649267 0.802687 2.334780 0.998781 25.606243 65.169184 0.738575 0.359766 -1.142330 -0.008394 -0.007035 -0.023160 0.025619 -0.010842 -0.027683 0.008193 -0.076778 0.139398 -0.069190 0.013296 0.055894 8.864438 6.705704 0.139509 0.285544 5.856057 0.054175 14.031553 0.181593 212 O 9.844520 5.068807 9.203487 -0.590743 31.652608 0.46043002E+03 0.10634172E+05 7.789538 6.482903 0.508464 2.199199 0.998919 27.537455 70.654279 0.774746 0.342300 -1.154111 0.063412 0.010510 -0.025256 0.069060 0.002618 0.006349 0.000182 0.038416 -0.179326 -0.060144 0.010503 0.049641 8.710860 13.592059 0.839053 2.059358 4.930712 0.384711 7.609807 0.014554 213 O 7.441809 16.286501 16.021523 -0.434481 30.962297 0.46465272E+03 0.10761744E+05 7.850591 6.729624 0.434629 2.219296 0.996559 25.883267 66.614539 0.723548 0.365497 -1.134763 0.029388 -0.016345 0.018834 0.038543 -0.015308 -0.005685 0.039922 0.069645 -0.044611 -0.062157 0.012604 0.049553 8.667202 8.381265 -2.986214 -1.858913 10.177632 0.821504 7.442710 0.115337 214 O 6.074109 16.616148 17.745426 -0.610024 34.473832 0.48861960E+03 0.11444901E+05 8.253414 6.669384 0.430674 2.167411 0.998614 27.959676 72.052959 0.766008 0.341375 -1.155824 0.035784 0.021995 -0.058710 0.072189 0.025906 0.000491 -0.035546 0.003599 0.099134 -0.051684 -0.001612 0.053295 9.448726 6.331067 -0.226488 -1.124614 11.072910 -5.198210 10.942201 0.007225 215 O 4.503706 3.562127 15.523746 -0.410213 31.742102 0.46798156E+03 0.10846022E+05 7.974126 6.735362 0.673799 2.292207 0.998373 25.747124 66.043478 0.727009 0.363517 -1.137582 -0.009603 0.015408 0.005225 0.018892 -0.023174 0.000692 0.046595 0.079691 0.013552 -0.074530 0.025202 0.049328 9.022040 9.729566 -3.634983 -1.906359 10.508163 1.029034 6.828391 0.169500 216 O 6.082199 3.509771 14.034725 -0.600599 32.147537 0.46949777E+03 0.10898522E+05 7.877253 6.549291 0.529247 2.200629 0.998950 27.804189 71.560277 0.770168 0.342599 -1.153655 -0.043545 -0.031204 0.048182 0.072052 0.036518 0.006068 -0.035358 -0.027762 0.069038 -0.059018 0.005053 0.053965 8.808447 6.564289 0.406167 -1.586072 11.729672 -3.812990 8.131380 0.017697 217 O 8.309837 12.687531 3.318513 -0.593320 32.010769 0.47064292E+03 0.10912351E+05 7.829054 6.547413 0.508635 2.206633 0.998394 27.324143 69.876895 0.773393 0.341570 -1.156577 -0.037598 -0.039481 0.042115 0.068891 0.017099 -0.007893 -0.034739 -0.005810 0.014387 -0.034174 -0.009583 0.043756 8.715632 7.003575 0.023896 -1.646171 11.558763 -3.305584 7.584558 0.006742 218 O 6.566034 12.722435 4.661003 -0.452605 33.903662 0.51096493E+03 0.12082691E+05 8.284975 7.014526 0.781787 2.322201 0.997989 26.211221 67.500801 0.717293 0.361108 -1.141601 -0.019842 0.010779 0.013810 0.026469 -0.034795 0.006165 0.059301 0.086760 0.022775 -0.093210 0.033406 0.059804 9.361285 10.447992 -3.585606 -1.707769 10.708542 0.984401 6.927321 0.105965 219 O 9.490914 6.098470 5.387197 -0.408581 32.336548 0.49220758E+03 0.11532850E+05 8.045732 6.893972 0.687742 2.294728 0.998211 25.844225 66.289200 0.721931 0.362095 -1.140621 0.025321 -0.010550 0.017580 0.032580 -0.028081 -0.004022 0.041386 0.046940 -0.068830 -0.061873 0.006607 0.055266 8.954766 8.964760 -3.505181 -1.499712 10.726729 1.118903 7.172808 0.203094 220 O 7.907492 6.354431 6.889147 -0.585861 32.174216 0.45651352E+03 0.10519091E+05 7.890207 6.448900 0.524970 2.206746 0.998899 27.405422 70.186899 0.778095 0.341624 -1.154915 0.031606 0.020618 -0.056020 0.067545 0.035271 0.007187 -0.035892 0.018771 0.099472 -0.064482 0.012795 0.051687 9.002718 6.305315 0.132020 -1.313557 10.707374 -4.900828 9.995466 0.017589 221 O -2.800036 15.301438 18.305695 -0.434270 31.204240 0.47616782E+03 0.11082755E+05 7.884897 6.804564 0.519731 2.247915 0.996171 25.877626 66.501005 0.721683 0.364646 -1.136796 -0.006155 -0.020614 -0.022974 0.031474 0.004868 -0.031678 0.009422 -0.059858 0.140561 -0.063298 0.006092 0.057206 8.716110 7.377577 0.065956 0.334458 5.648422 -0.870013 13.122331 0.143545 222 O 8.012158 15.124980 19.977880 -0.591010 32.001111 0.45958660E+03 0.10607978E+05 7.846790 6.476276 0.497024 2.197059 0.998921 27.475263 70.432284 0.775401 0.342227 -1.154373 0.063344 0.003574 -0.024416 0.067981 0.004048 -0.000488 0.011102 0.036628 -0.164274 -0.056647 0.010507 0.046140 8.803638 14.201260 0.415094 1.586330 4.849562 0.076373 7.360092 0.009979 223 O 4.928153 14.822480 3.148278 -0.408273 31.095809 0.46085109E+03 0.10623140E+05 7.833040 6.649299 0.802664 2.334773 0.998781 25.606206 65.169243 0.738570 0.359768 -1.142327 0.008394 -0.007035 0.023158 0.025617 0.010841 -0.027680 -0.008194 -0.076764 0.139384 -0.069179 0.013291 0.055889 8.864483 6.705737 -0.139509 0.285544 5.856085 -0.054176 14.031627 0.181594 224 O 6.451369 14.764307 1.570907 -0.590745 31.652661 0.46043106E+03 0.10634203E+05 7.789549 6.482912 0.508465 2.199199 0.998919 27.537472 70.654359 0.774745 0.342300 -1.154110 -0.063412 0.010510 0.025255 0.069060 -0.002618 0.006348 -0.000182 0.038418 -0.179321 -0.060143 0.010501 0.049641 8.710873 13.592076 -0.839054 2.059362 4.930718 -0.384712 7.609824 0.014567 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.867909 The total net atomic charge of the unit cell is 0.000002 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= 325072 The rms potential error without charges in kcal/mol is= 6.09970 The rms potential error with partial charges in kcal/mol is= 1.22948 The RRMSE value at monopole order= 0.20156 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.22817 The RRMSE value at monopole order with cloud penetration is= 0.20135 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.58825 The RRMSE value at dipole order= 0.09644 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57907 The RRMSE value at dipole order with cloud penetration= 0.09493 ****************************************************** 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.