166 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.379600 0.000000 0.000000 }, { 3.875051 17.021584 0.000000 }, { -3.875022 -3.315306 16.695607 }] Mn 7.222233 11.084281 3.013056 1.050159 Mn 6.847192 0.796458 11.458863 1.050168 Mn 2.157396 2.621997 13.682551 1.050160 Mn 2.532437 12.909820 5.236744 1.050167 Mn 6.627325 8.510792 0.000000 1.188419 Mn -1.937511 -1.657653 8.347803 1.188407 H 4.562853 7.891610 13.995927 0.148031 H 5.568000 11.685981 13.214573 0.153831 H 8.572958 13.884273 0.275478 0.140766 H 3.297396 13.102564 14.181249 0.127787 H -1.015700 -2.030065 12.949113 0.108916 H 2.511552 -0.505157 14.056032 0.108989 H 2.967907 -2.426255 15.261454 0.130301 H 3.253951 11.132714 11.989115 0.123711 H 2.565013 12.364173 10.159277 0.105649 H 5.513845 10.808457 7.998865 0.121048 H 6.266322 9.633590 9.843730 0.138928 H 9.506589 12.190829 10.466476 0.148030 H 8.501447 10.685406 14.035997 0.153831 H 5.496466 -2.434048 13.672033 0.140764 H 1.392456 11.357659 15.613732 0.127777 H 5.705523 13.096514 0.530920 0.108911 H 11.557876 13.885226 2.242220 0.108988 H 11.101521 15.441737 0.592694 0.130304 H 1.435892 9.591178 13.254642 0.123712 H 2.124829 7.556532 14.106118 0.105652 H -0.824010 5.740504 12.159411 0.121055 H 7.803115 7.778866 11.366369 0.138934 H 4.816776 5.814668 2.699680 0.148031 H 3.811629 2.020297 3.481034 0.153831 H 0.806671 -0.177995 16.420129 0.140766 H 6.082233 0.603714 2.514358 0.127787 H 10.395329 15.736343 3.746494 0.108916 H 6.868077 14.211435 2.639575 0.108989 H 6.411722 16.132533 1.434153 0.130301 H 6.125678 2.573564 4.706492 0.123711 H 6.814616 1.342105 6.536330 0.105649 H 3.865784 2.897821 8.696742 0.121048 H 3.113307 4.072688 6.851877 0.138928 H -0.126960 1.515449 6.229131 0.148030 H 0.878182 3.020872 2.659610 0.153831 H 3.883163 16.140326 3.023574 0.140764 H 7.987173 2.348619 1.081875 0.127777 H 3.674106 0.609764 16.164687 0.108911 H -2.178247 -0.178948 14.453387 0.108988 H -1.721892 -1.735459 16.102913 0.130304 H 7.943737 4.115100 3.440965 0.123712 H 7.254800 6.149746 2.589489 0.105651 H 10.203639 7.965774 4.536196 0.121055 H 1.576514 5.927412 5.329238 0.138934 C 4.153424 8.009465 16.626320 0.637204 C 4.584282 9.070746 15.633766 0.017555 C 4.713122 8.759120 14.293777 -0.258144 C 5.067284 9.753613 13.404402 0.304944 C 5.303389 11.031622 13.818286 -0.359418 C 5.139085 11.330851 15.157274 0.301196 C 4.791799 10.357730 16.071024 -0.260294 C 5.101169 13.682617 14.837219 0.283527 C 3.918888 13.793414 14.151530 -0.223374 C -0.218318 -2.101888 13.423101 -0.077114 C 0.702103 -1.068237 13.390879 -0.064981 C 1.888409 -1.195698 14.079906 -0.075588 C 2.162781 -2.337936 14.803828 -0.209711 C 0.376594 0.175744 12.632898 0.656329 C 4.800761 10.241622 11.073695 0.291793 C 3.709739 11.063870 11.182885 -0.229526 C 3.293003 11.790543 10.082143 -0.081238 C 3.942400 11.675722 8.876553 -0.052414 C 5.051964 10.874299 8.803927 -0.067655 C 5.500722 10.159466 9.903333 -0.213427 C 3.436368 12.347540 7.639743 0.588992 C 9.916025 14.747890 11.094398 0.637243 C 9.485166 13.567639 11.942034 0.017545 C 9.356323 12.314008 11.375385 -0.258144 C 9.002160 11.247968 12.177609 0.304943 C 8.766059 11.405007 13.511755 -0.359420 C 8.930366 12.660070 14.066049 0.301197 C 9.277652 13.745856 13.289536 -0.260289 C 8.968285 11.888090 16.310439 0.283528 C 0.770965 11.193953 16.285563 -0.223365 C 4.908142 13.575414 0.552792 -0.077130 C 3.987723 13.342483 1.560371 -0.064959 C 12.181018 14.043141 1.569554 -0.075589 C 11.906646 14.975672 0.590190 -0.209712 C 4.313232 12.356728 2.632897 0.656327 C -0.110921 8.866848 12.202318 0.291801 C 0.980103 8.813797 13.030086 -0.229527 C 1.396838 7.592602 13.528450 -0.081245 C 0.747439 6.432465 13.181015 -0.052404 C -0.362127 6.517323 12.380794 -0.067656 C 8.568716 7.734902 11.893783 -0.213454 C 1.253468 5.088490 13.599073 0.588999 C 5.226205 5.696813 0.069287 0.637204 C 4.795347 4.635532 1.061841 0.017554 C 4.666507 4.947158 2.401830 -0.258143 C 4.312345 3.952665 3.291205 0.304944 C 4.076240 2.674656 2.877321 -0.359419 C 4.240544 2.375427 1.538333 0.301196 C 4.587830 3.348548 0.624583 -0.260294 C 4.278460 0.023661 1.858388 0.283527 C 5.460741 -0.087136 2.544077 -0.223374 C 9.597947 15.808166 3.272506 -0.077113 C 8.677526 14.774515 3.304728 -0.064982 C 7.491220 14.901976 2.615701 -0.075587 C 7.216848 16.044214 1.891779 -0.209711 C 9.003035 13.530534 4.062709 0.656329 C 4.578868 3.464656 5.621912 0.291793 C 5.669890 2.642408 5.512722 -0.229526 C 6.086626 1.915735 6.613464 -0.081239 C 5.437229 2.030556 7.819054 -0.052415 C 4.327665 2.831979 7.891680 -0.067655 C 3.878907 3.546812 6.792274 -0.213428 C 5.943261 1.358738 9.055864 0.588992 C -0.536396 -1.041612 5.601209 0.637244 C -0.105537 0.138639 4.753573 0.017544 C 0.023306 1.392270 5.320222 -0.258144 C 0.377469 2.458310 4.517998 0.304943 C 0.613570 2.301271 3.183852 -0.359420 C 0.449263 1.046208 2.629558 0.301197 C 0.101977 -0.039578 3.406071 -0.260289 C 0.411344 1.818188 0.385168 0.283528 C 8.608664 2.512325 0.410044 -0.223365 C 4.471487 0.130864 16.142815 -0.077130 C 5.391906 0.363795 15.135236 -0.064960 C -2.801389 -0.336863 15.126053 -0.075588 C -2.527017 -1.269394 16.105417 -0.209712 C 5.066397 1.349550 14.062710 0.656327 C 9.490550 4.839430 4.493289 0.291801 C 8.399526 4.892481 3.665521 -0.229527 C 7.982791 6.113676 3.167157 -0.081245 C 8.632190 7.273813 3.514592 -0.052403 C 9.741756 7.188955 4.314813 -0.067656 C 0.810913 5.971376 4.801824 -0.213454 C 8.126161 8.617788 3.096534 0.588998 O 3.883868 6.892780 16.166356 -0.595214 O 7.991549 11.668596 1.129124 -0.558887 O 5.375822 12.593507 15.654469 -0.223193 O -0.682699 0.173966 11.980100 -0.606577 O 1.173684 1.122017 12.647256 -0.574113 O 5.233297 9.390317 12.078604 -0.229409 O 2.438801 13.125556 7.676807 -0.639356 O 3.994369 12.058356 6.550187 -0.534230 O 10.185577 14.514233 9.909511 -0.595223 O 6.077873 -1.165201 11.665054 -0.558908 O 8.693632 12.901815 15.401364 -0.223195 O 5.372524 11.716778 2.504007 -0.606576 O 3.516144 12.186505 3.563844 -0.574115 O 8.836144 10.018321 11.563043 -0.229409 O 2.251038 4.973310 14.369408 -0.639363 O 0.695465 4.076126 13.103213 -0.534231 O 5.495761 6.813498 0.529251 -0.595214 O 1.388080 2.037682 15.566483 -0.558887 O 4.003807 1.112771 1.041138 -0.223193 O 10.062328 13.532312 4.715507 -0.606577 O 8.205945 12.584261 4.048351 -0.574113 O 4.146332 4.315961 4.617003 -0.229409 O 6.940828 0.580722 9.018800 -0.639356 O 5.385260 1.647922 10.145420 -0.534230 O -0.805948 -0.807955 6.786096 -0.595223 O 3.301756 14.871479 5.030553 -0.558908 O 0.685997 0.804463 1.294243 -0.223196 O 4.007105 1.989500 14.191600 -0.606575 O 5.863485 1.519773 13.131763 -0.574115 O 0.543485 3.687957 5.132564 -0.229409 O 7.128591 8.732968 2.326199 -0.639363 O 8.684164 9.630152 3.592394 -0.534231 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 Mn 7.222233 11.084281 3.013056 1.050159 166.759156 0.35452742E+04 0.13198814E+06 23.669894 18.894348 0.094467 1.823199 0.999827 53.582827 156.775786 0.435688 0.377612 -1.163762 0.003351 0.031360 0.022382 0.038673 0.029537 -0.031618 -0.035005 0.007859 0.073084 -0.042952 -0.025154 0.068106 28.984012 25.666254 -6.081150 1.749384 42.142342 -0.219287 19.143440 4.710361 2 Mn 6.847192 0.796458 11.458863 1.050168 166.757944 0.35452396E+04 0.13198650E+06 23.669758 18.894235 0.094478 1.823203 0.999827 53.582664 156.774988 0.435690 0.377611 -1.163763 -0.003360 0.015845 0.035118 0.038673 0.036768 -0.022819 -0.024614 -0.044464 -0.083826 -0.042955 -0.025154 0.068109 28.983843 25.666121 -2.900272 5.623957 20.099614 -4.596341 41.185796 4.710359 3 Mn 2.157396 2.621997 13.682551 1.050160 166.759073 0.35452725E+04 0.13198806E+06 23.669884 18.894342 0.094468 1.823199 0.999827 53.582817 156.775734 0.435688 0.377611 -1.163763 -0.003351 -0.031360 -0.022382 0.038673 0.029537 -0.031617 -0.035005 0.007859 0.073084 -0.042952 -0.025153 0.068105 28.983998 25.666244 -6.081146 1.749381 42.142317 -0.219286 19.143434 4.710361 4 Mn 2.532437 12.909820 5.236744 1.050167 166.757965 0.35452405E+04 0.13198654E+06 23.669762 18.894240 0.094476 1.823203 0.999827 53.582663 156.775000 0.435690 0.377611 -1.163763 0.003360 -0.015845 -0.035118 0.038674 0.036768 -0.022819 -0.024615 -0.044466 -0.083825 -0.042955 -0.025154 0.068109 28.983847 25.666128 -2.900272 5.623957 20.099616 -4.596338 41.185797 4.710360 5 Mn 6.627325 8.510792 0.000000 1.188419 147.955446 0.30486624E+04 0.10878068E+06 22.049359 17.671514 0.159360 1.885470 0.999975 48.537403 136.895034 0.446883 0.384122 -1.164303 0.000000 -0.000000 -0.000000 0.000000 -0.200107 -0.137540 0.026569 0.213556 -0.153824 -0.218775 -0.083336 0.302111 27.464362 17.540675 10.552587 3.024387 44.007598 -1.083078 20.844811 4.832605 6 Mn -1.937511 -1.657653 8.347803 1.188407 147.954423 0.30486502E+04 0.10878013E+06 22.049268 17.671492 0.159395 1.885481 0.999975 48.537269 136.894588 0.446883 0.384123 -1.164302 -0.000000 -0.000000 -0.000000 0.000001 0.095938 0.223072 0.030251 0.195001 -0.209556 -0.218781 -0.083347 0.302127 27.464156 17.540523 -0.911193 -10.939350 22.137272 -5.425810 42.714674 4.832611 7 H 4.562853 7.891610 13.995927 0.148031 1.124472 0.83100565E+01 0.82086618E+02 1.773383 1.678140 -1.127412 2.367287 0.997011 3.349553 9.304195 0.487926 1.270819 -0.712541 -0.004874 -0.036176 -0.011277 0.038205 0.001822 0.000164 0.009684 -0.023090 0.003367 -0.012287 -0.004726 0.017013 1.809094 1.548980 0.223200 -0.000787 2.310955 0.164718 1.567347 -0.000239 8 H 5.568000 11.685981 13.214573 0.153831 1.017136 0.80483020E+01 0.80237979E+02 1.761096 1.732771 -1.408163 2.236226 0.993541 3.651193 10.778814 0.439158 1.398973 -0.683748 0.014632 0.021165 -0.021618 0.033607 0.007717 -0.007031 -0.006514 -0.012906 0.015441 -0.013508 -0.001968 0.015476 1.759443 1.605478 0.167193 -0.119977 1.846331 -0.213487 1.826520 0.000049 9 H 8.572958 13.884273 0.275478 0.140766 0.912534 0.66102162E+01 0.63226359E+02 1.673821 1.595022 -1.421700 2.216809 0.993751 3.790189 11.241847 0.443685 1.443275 -0.673182 0.000339 0.005710 0.030930 0.031455 0.003376 0.002706 0.003914 -0.004338 0.014398 -0.006442 -0.001769 0.008211 1.706608 1.435291 0.040266 -0.110151 1.543109 0.199931 2.141424 -0.000087 10 H 3.297396 13.102564 14.181249 0.127787 0.899224 0.64979190E+01 0.61109230E+02 1.589544 1.530847 -0.977490 2.423140 0.998175 3.454087 9.747726 0.481563 1.352449 -0.692914 -0.025042 -0.020070 -0.000359 0.032094 0.008853 0.006581 -0.005323 0.001856 -0.011541 -0.013947 0.002960 0.010986 1.616704 1.760248 0.349712 0.002969 1.777273 0.001444 1.312592 -0.000014 11 H -1.015700 -2.030065 12.949113 0.108916 1.017748 0.72721576E+01 0.70870756E+02 1.766227 1.647357 -1.275279 2.272116 0.993948 3.833688 11.285875 0.449117 1.399404 -0.681906 -0.032226 0.001613 -0.018272 0.037081 0.004544 0.007441 -0.000580 0.006615 -0.008888 -0.008780 -0.001615 0.010395 1.839230 2.304710 -0.044369 0.481449 1.501786 -0.064092 1.711195 -0.000406 12 H 2.511552 -0.505157 14.056032 0.108989 1.054873 0.76177667E+01 0.74920195E+02 1.792869 1.673869 -1.271952 2.273362 0.993800 3.820446 11.207513 0.451532 1.379262 -0.686076 0.026929 0.025489 -0.001860 0.037125 0.007700 -0.000192 -0.002901 0.006734 -0.017066 -0.008030 -0.003400 0.011430 1.862982 2.086970 0.499340 0.074149 2.041609 -0.026901 1.460367 -0.000258 13 H 2.967907 -2.426255 15.261454 0.130301 0.940612 0.66691916E+01 0.63667008E+02 1.683204 1.582817 -1.330129 2.252945 0.994870 3.727415 10.895968 0.455455 1.408703 -0.680096 0.028238 0.000272 0.013861 0.031458 0.006290 0.002283 -0.007011 0.007697 0.001675 -0.011891 0.004236 0.007655 1.759916 2.287189 -0.093155 0.390834 1.482425 -0.020799 1.510135 -0.000022 14 H 3.253951 11.132714 11.989115 0.123711 0.952236 0.69031439E+01 0.66139283E+02 1.669896 1.590732 -1.086857 2.366560 0.996767 3.619070 10.426668 0.465067 1.374606 -0.687706 -0.020306 0.005426 0.025804 0.033281 -0.010472 -0.009653 -0.001385 0.002395 0.015761 -0.016005 0.002105 0.013899 1.714559 1.646765 -0.027840 -0.335111 1.343016 -0.004479 2.153896 -0.000025 15 H 2.565013 12.364173 10.159277 0.105649 1.026488 0.74038684E+01 0.72076188E+02 1.731842 1.627991 -1.326874 2.243300 0.993291 3.814845 11.021908 0.468702 1.342383 -0.692884 -0.029587 0.021419 0.002717 0.036627 -0.009063 -0.000887 0.002169 0.004335 0.012918 -0.011557 0.003315 0.008241 1.755729 2.027216 -0.480133 -0.141477 1.665029 -0.001780 1.574942 -0.000223 16 H 5.513845 10.808457 7.998865 0.121048 1.105870 0.77840004E+01 0.74522184E+02 1.652277 1.544961 -0.873333 2.470167 0.999180 3.179937 8.281964 0.556365 1.149908 -0.741567 0.022127 -0.004412 -0.034754 0.041435 -0.009735 -0.011117 0.000044 0.011633 0.006300 -0.014671 -0.002363 0.017034 1.702769 1.556234 -0.093993 -0.334997 1.331227 -0.019095 2.220845 0.000054 17 H 6.266322 9.633590 9.843730 0.138928 1.092035 0.76783665E+01 0.73610449E+02 1.671220 1.558725 -0.956316 2.440877 0.998503 3.188305 8.439852 0.538436 1.186592 -0.732267 0.029485 -0.018280 -0.007275 0.035446 -0.012559 -0.010429 -0.003189 0.006938 0.012692 -0.018768 0.003226 0.015543 1.707715 2.039485 -0.471133 0.014882 1.591013 -0.003494 1.492646 -0.000017 18 H 9.506589 12.190829 10.466476 0.148030 1.124476 0.83100946E+01 0.82087058E+02 1.773384 1.678142 -1.127472 2.367259 0.997009 3.349561 9.304210 0.487927 1.270815 -0.712542 0.004873 -0.004015 -0.037680 0.038205 0.000194 -0.001820 0.007066 -0.009901 0.042931 -0.012286 -0.004727 0.017013 1.809096 1.548981 0.044246 -0.218770 1.532621 0.010160 2.345684 -0.000239 19 H 8.501447 10.685406 14.035997 0.153831 1.017148 0.80484752E+01 0.80240544E+02 1.761147 1.732819 -1.408075 2.236270 0.993542 3.651277 10.779297 0.439139 1.399020 -0.683739 -0.014632 -0.025327 0.016549 0.033607 0.008399 -0.006200 -0.005778 -0.016615 0.004317 -0.013509 -0.001967 0.015476 1.759494 1.605521 0.150251 -0.140630 1.908899 -0.201084 1.764062 0.000049 20 H 5.496466 -2.434048 13.672033 0.140764 0.912557 0.66103889E+01 0.63228103E+02 1.673812 1.595012 -1.421750 2.216778 0.993753 3.790179 11.241639 0.443701 1.443219 -0.673192 -0.000338 0.029225 0.011625 0.031454 -0.001998 -0.003838 0.004578 -0.007682 0.004366 -0.006442 -0.001770 0.008211 1.706599 1.435282 0.115885 -0.018038 2.042330 0.299066 1.642185 -0.000087 21 H 1.392456 11.357659 15.613732 0.127777 0.899253 0.64981548E+01 0.61111807E+02 1.589554 1.530856 -0.977470 2.423143 0.998176 3.454126 9.747763 0.481572 1.352415 -0.692920 0.025049 0.003556 -0.019764 0.032105 -0.004730 -0.009959 -0.005845 0.004478 -0.003683 -0.013943 0.002965 0.010979 1.616715 1.760260 0.065202 -0.343598 1.329675 -0.087440 1.760210 -0.000014 22 H 5.705523 13.096514 0.530920 0.108911 1.017761 0.72722709E+01 0.70872034E+02 1.766232 1.647360 -1.275279 2.272113 0.993948 3.833708 11.285895 0.449120 1.399389 -0.681909 0.032226 -0.018236 -0.001976 0.037081 -0.006415 -0.005906 -0.000752 0.007486 -0.006274 -0.008781 -0.001615 0.010396 1.839235 2.304715 -0.480872 -0.050254 1.727743 -0.019223 1.485245 -0.000406 23 H 11.557876 13.885226 2.242220 0.108988 1.054874 0.76177651E+01 0.74920164E+02 1.792867 1.673867 -1.271973 2.273352 0.993800 3.820454 11.207530 0.451533 1.379259 -0.686077 -0.026928 -0.006789 0.024638 0.037125 0.001689 -0.007515 -0.003667 0.010597 -0.005480 -0.008029 -0.003401 0.011431 1.862981 2.086968 0.024528 -0.504220 1.492694 -0.135901 2.009280 -0.000258 24 H 11.101521 15.441737 0.592694 0.130304 0.940602 0.66691140E+01 0.63666093E+02 1.683194 1.582809 -1.330135 2.252943 0.994870 3.727400 10.895916 0.455456 1.408705 -0.680096 -0.028234 0.013548 0.002967 0.031457 -0.001013 -0.006614 -0.005582 0.000502 -0.019896 -0.011892 0.004238 0.007654 1.759904 2.287167 -0.401487 0.015247 1.517023 -0.013928 1.475523 -0.000022 25 H 1.435892 9.591178 13.254642 0.123712 0.952233 0.69031183E+01 0.66138996E+02 1.669895 1.590730 -1.086850 2.366564 0.996767 3.619067 10.426666 0.465066 1.374609 -0.687706 0.020306 0.024253 0.010349 0.033282 0.007428 0.012151 0.000454 -0.006869 -0.012027 -0.016005 0.002106 0.013899 1.714557 1.646764 0.323270 0.092576 2.124843 0.150772 1.372065 -0.000025 26 H 2.124829 7.556532 14.106118 0.105652 1.026482 0.74038157E+01 0.72075622E+02 1.731843 1.627991 -1.326884 2.243299 0.993291 3.814842 11.021933 0.468699 1.342393 -0.692882 0.029585 -0.001506 0.021538 0.036626 -0.000894 0.009062 0.003653 -0.003133 -0.009494 -0.011556 0.003313 0.008242 1.755730 2.027219 0.045251 0.498495 1.579039 -0.018856 1.660932 -0.000223 27 H -0.824010 5.740504 12.159411 0.121055 1.105870 0.77839995E+01 0.74522194E+02 1.652278 1.544961 -0.873327 2.470171 0.999180 3.179931 8.281957 0.556365 1.149910 -0.741567 -0.022124 -0.033226 -0.011094 0.041431 0.009010 0.011716 0.001756 0.003029 -0.019522 -0.014672 -0.002367 0.017038 1.702770 1.556236 0.310275 0.157440 2.194394 0.152306 1.357680 0.000054 28 H 7.803115 7.778866 11.366369 0.138934 1.092015 0.76782093E+01 0.73608616E+02 1.671205 1.558713 -0.956320 2.440879 0.998503 3.188278 8.439781 0.538436 1.186598 -0.732266 -0.029484 -0.003574 -0.019346 0.035446 0.007783 0.014348 -0.001071 -0.003723 -0.019290 -0.018766 0.003224 0.015542 1.707699 2.039464 -0.106359 0.459203 1.497701 -0.022021 1.585933 -0.000017 29 H 4.816776 5.814668 2.699680 0.148031 1.124473 0.83100647E+01 0.82086714E+02 1.773384 1.678141 -1.127414 2.367286 0.997011 3.349554 9.304197 0.487926 1.270819 -0.712541 0.004874 0.036176 0.011277 0.038205 0.001822 0.000164 0.009684 -0.023090 0.003366 -0.012287 -0.004726 0.017013 1.809095 1.548981 0.223201 -0.000787 2.310956 0.164719 1.567347 -0.000239 30 H 3.811629 2.020297 3.481034 0.153831 1.017136 0.80482971E+01 0.80237921E+02 1.761096 1.732771 -1.408163 2.236226 0.993541 3.651192 10.778812 0.439158 1.398973 -0.683748 -0.014632 -0.021165 0.021618 0.033607 0.007717 -0.007031 -0.006514 -0.012906 0.015441 -0.013508 -0.001968 0.015476 1.759443 1.605478 0.167193 -0.119977 1.846331 -0.213487 1.826520 0.000049 31 H 0.806671 -0.177995 16.420129 0.140766 0.912533 0.66102156E+01 0.63226355E+02 1.673821 1.595022 -1.421700 2.216809 0.993751 3.790189 11.241849 0.443685 1.443276 -0.673182 -0.000339 -0.005710 -0.030930 0.031455 0.003376 0.002706 0.003914 -0.004338 0.014398 -0.006442 -0.001769 0.008211 1.706608 1.435292 0.040266 -0.110151 1.543109 0.199931 2.141425 -0.000086 32 H 6.082233 0.603714 2.514358 0.127787 0.899225 0.64979233E+01 0.61109277E+02 1.589544 1.530847 -0.977491 2.423140 0.998175 3.454088 9.747727 0.481563 1.352448 -0.692914 0.025042 0.020070 0.000359 0.032094 0.008853 0.006581 -0.005323 0.001857 -0.011541 -0.013947 0.002960 0.010986 1.616704 1.760248 0.349712 0.002969 1.777273 0.001444 1.312592 -0.000014 33 H 10.395329 15.736343 3.746494 0.108916 1.017747 0.72721541E+01 0.70870712E+02 1.766227 1.647356 -1.275278 2.272117 0.993948 3.833687 11.285871 0.449117 1.399404 -0.681906 0.032226 -0.001613 0.018272 0.037081 0.004544 0.007441 -0.000580 0.006615 -0.008887 -0.008780 -0.001615 0.010395 1.839230 2.304709 -0.044369 0.481449 1.501785 -0.064092 1.711195 -0.000406 34 H 6.868077 14.211435 2.639575 0.108989 1.054874 0.76177753E+01 0.74920302E+02 1.792870 1.673870 -1.271953 2.273361 0.993800 3.820448 11.207521 0.451532 1.379262 -0.686076 -0.026929 -0.025489 0.001859 0.037125 0.007700 -0.000192 -0.002901 0.006734 -0.017066 -0.008030 -0.003400 0.011430 1.862983 2.086971 0.499340 0.074150 2.041610 -0.026901 1.460368 -0.000258 35 H 6.411722 16.132533 1.434153 0.130301 0.940611 0.66691873E+01 0.63666957E+02 1.683204 1.582816 -1.330129 2.252945 0.994870 3.727414 10.895965 0.455455 1.408703 -0.680096 -0.028238 -0.000271 -0.013861 0.031458 0.006290 0.002283 -0.007011 0.007697 0.001675 -0.011891 0.004236 0.007655 1.759916 2.287188 -0.093155 0.390834 1.482425 -0.020799 1.510135 -0.000022 36 H 6.125678 2.573564 4.706492 0.123711 0.952236 0.69031435E+01 0.66139276E+02 1.669896 1.590731 -1.086859 2.366559 0.996767 3.619070 10.426667 0.465067 1.374606 -0.687706 0.020306 -0.005426 -0.025804 0.033281 -0.010472 -0.009653 -0.001385 0.002395 0.015761 -0.016005 0.002105 0.013900 1.714559 1.646765 -0.027840 -0.335111 1.343016 -0.004479 2.153896 -0.000025 37 H 6.814616 1.342105 6.536330 0.105649 1.026488 0.74038639E+01 0.72076135E+02 1.731842 1.627990 -1.326874 2.243300 0.993291 3.814844 11.021905 0.468702 1.342383 -0.692884 0.029587 -0.021419 -0.002717 0.036627 -0.009063 -0.000887 0.002169 0.004335 0.012918 -0.011557 0.003315 0.008241 1.755729 2.027215 -0.480133 -0.141477 1.665029 -0.001780 1.574942 -0.000223 38 H 3.865784 2.897821 8.696742 0.121048 1.105871 0.77840078E+01 0.74522269E+02 1.652277 1.544961 -0.873334 2.470167 0.999180 3.179939 8.281969 0.556366 1.149908 -0.741567 -0.022126 0.004412 0.034754 0.041435 -0.009735 -0.011117 0.000044 0.011633 0.006300 -0.014671 -0.002363 0.017034 1.702769 1.556234 -0.093993 -0.334997 1.331228 -0.019095 2.220846 0.000054 39 H 3.113307 4.072688 6.851877 0.138928 1.092035 0.76783653E+01 0.73610435E+02 1.671219 1.558725 -0.956316 2.440877 0.998503 3.188305 8.439852 0.538436 1.186592 -0.732267 -0.029485 0.018280 0.007275 0.035446 -0.012559 -0.010429 -0.003189 0.006938 0.012691 -0.018768 0.003226 0.015543 1.707715 2.039485 -0.471133 0.014882 1.591013 -0.003494 1.492646 -0.000017 40 H -0.126960 1.515449 6.229131 0.148030 1.124476 0.83100906E+01 0.82087014E+02 1.773385 1.678142 -1.127471 2.367259 0.997009 3.349560 9.304209 0.487927 1.270816 -0.712542 -0.004873 0.004015 0.037680 0.038205 0.000194 -0.001820 0.007066 -0.009901 0.042931 -0.012286 -0.004727 0.017013 1.809096 1.548981 0.044246 -0.218770 1.532621 0.010160 2.345685 -0.000239 41 H 0.878182 3.020872 2.659610 0.153831 1.017149 0.80484808E+01 0.80240613E+02 1.761147 1.732819 -1.408075 2.236270 0.993542 3.651278 10.779300 0.439139 1.399020 -0.683739 0.014632 0.025327 -0.016549 0.033607 0.008399 -0.006200 -0.005778 -0.016615 0.004317 -0.013509 -0.001967 0.015476 1.759495 1.605522 0.150251 -0.140630 1.908900 -0.201084 1.764062 0.000049 42 H 3.883163 16.140326 3.023574 0.140764 0.912557 0.66103846E+01 0.63228053E+02 1.673811 1.595012 -1.421750 2.216778 0.993753 3.790178 11.241636 0.443701 1.443220 -0.673192 0.000338 -0.029225 -0.011625 0.031455 -0.001998 -0.003838 0.004578 -0.007682 0.004366 -0.006442 -0.001770 0.008211 1.706599 1.435282 0.115885 -0.018038 2.042329 0.299066 1.642184 -0.000087 43 H 7.987173 2.348619 1.081875 0.127777 0.899252 0.64981491E+01 0.61111738E+02 1.589554 1.530856 -0.977469 2.423144 0.998176 3.454124 9.747755 0.481572 1.352415 -0.692920 -0.025049 -0.003556 0.019764 0.032105 -0.004730 -0.009959 -0.005845 0.004478 -0.003683 -0.013943 0.002965 0.010979 1.616714 1.760259 0.065202 -0.343597 1.329674 -0.087440 1.760209 -0.000014 44 H 3.674106 0.609764 16.164687 0.108911 1.017761 0.72722640E+01 0.70871950E+02 1.766231 1.647360 -1.275278 2.272114 0.993948 3.833706 11.285888 0.449120 1.399389 -0.681909 -0.032226 0.018236 0.001977 0.037081 -0.006415 -0.005906 -0.000752 0.007486 -0.006274 -0.008781 -0.001615 0.010396 1.839234 2.304714 -0.480872 -0.050254 1.727743 -0.019223 1.485245 -0.000406 45 H -2.178247 -0.178948 14.453387 0.108988 1.054873 0.76177635E+01 0.74920149E+02 1.792867 1.673868 -1.271972 2.273352 0.993800 3.820454 11.207532 0.451532 1.379260 -0.686076 0.026929 0.006789 -0.024638 0.037125 0.001689 -0.007515 -0.003667 0.010597 -0.005480 -0.008029 -0.003401 0.011431 1.862981 2.086968 0.024528 -0.504220 1.492694 -0.135901 2.009281 -0.000258 46 H -1.721892 -1.735459 16.102913 0.130304 0.940603 0.66691183E+01 0.63666143E+02 1.683194 1.582809 -1.330135 2.252943 0.994870 3.727401 10.895919 0.455456 1.408704 -0.680096 0.028234 -0.013548 -0.002967 0.031457 -0.001013 -0.006614 -0.005582 0.000502 -0.019896 -0.011892 0.004238 0.007654 1.759905 2.287168 -0.401487 0.015247 1.517023 -0.013928 1.475523 -0.000022 47 H 7.943737 4.115100 3.440965 0.123712 0.952232 0.69031113E+01 0.66138911E+02 1.669894 1.590730 -1.086849 2.366565 0.996767 3.619065 10.426658 0.465066 1.374609 -0.687706 -0.020306 -0.024253 -0.010349 0.033282 0.007428 0.012151 0.000454 -0.006869 -0.012027 -0.016005 0.002106 0.013899 1.714556 1.646763 0.323269 0.092576 2.124841 0.150771 1.372064 -0.000025 48 H 7.254800 6.149746 2.589489 0.105651 1.026482 0.74038148E+01 0.72075613E+02 1.731844 1.627991 -1.326883 2.243299 0.993291 3.814842 11.021934 0.468698 1.342394 -0.692882 -0.029585 0.001506 -0.021538 0.036626 -0.000894 0.009062 0.003653 -0.003133 -0.009494 -0.011556 0.003314 0.008242 1.755730 2.027219 0.045251 0.498495 1.579039 -0.018856 1.660933 -0.000223 49 H 10.203639 7.965774 4.536196 0.121055 1.105869 0.77839940E+01 0.74522126E+02 1.652277 1.544961 -0.873327 2.470171 0.999180 3.179930 8.281953 0.556365 1.149910 -0.741567 0.022124 0.033226 0.011094 0.041431 0.009010 0.011716 0.001756 0.003029 -0.019522 -0.014672 -0.002367 0.017038 1.702769 1.556235 0.310275 0.157440 2.194393 0.152306 1.357679 0.000054 50 H 1.576514 5.927412 5.329238 0.138934 1.092014 0.76782015E+01 0.73608524E+02 1.671204 1.558712 -0.956319 2.440879 0.998503 3.188276 8.439775 0.538436 1.186598 -0.732266 0.029484 0.003575 0.019347 0.035446 0.007783 0.014348 -0.001071 -0.003723 -0.019290 -0.018766 0.003224 0.015542 1.707699 2.039463 -0.106359 0.459203 1.497701 -0.022021 1.585932 -0.000017 51 C 4.153424 8.009465 16.626320 0.637204 23.275675 0.23628753E+03 0.48181156E+04 7.496021 5.464062 -0.007133 2.065151 0.999288 21.589714 59.741286 0.633940 0.473829 -1.020039 -0.005943 -0.061390 0.039291 0.073129 -0.057568 0.025139 0.019773 0.132449 -0.141581 -0.084786 -0.028329 0.113115 8.954683 5.095560 2.508665 -0.916075 12.291854 -0.723051 9.476635 0.013341 52 C 4.584282 9.070746 15.633766 0.017555 35.228230 0.41809732E+03 0.96600303E+04 9.250360 6.759557 0.084673 2.030854 0.999111 26.764227 74.401389 0.646867 0.409817 -1.076636 0.025347 0.037815 -0.036545 0.058378 -0.004263 0.010590 0.019188 0.000114 -0.000567 -0.023943 0.003690 0.020254 11.145153 6.239622 3.344736 -1.972302 14.805155 -2.194515 12.390681 0.001336 53 C 4.713122 8.759120 14.293777 -0.258144 35.643654 0.47516857E+03 0.11449346E+05 9.402435 7.293400 0.008006 1.961272 0.999384 31.121362 91.279873 0.605521 0.419801 -1.059537 0.004201 -0.014823 0.031902 0.035427 -0.004336 0.012000 0.033360 0.006932 -0.084835 -0.049777 0.019490 0.030286 10.484133 6.263288 2.412252 -1.979568 11.750592 -2.164352 13.438519 0.002134 54 C 5.067284 9.753613 13.404402 0.304944 29.767992 0.34538938E+03 0.76742286E+04 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9.987443 -0.000266 57 C 4.791799 10.357730 16.071024 -0.260294 37.463912 0.50846783E+03 0.12485671E+05 9.803039 7.605293 -0.161062 1.906609 0.998948 31.684711 94.425202 0.584734 0.426579 -1.053212 0.008136 -0.036053 0.008668 0.037963 -0.013297 0.009849 0.025138 0.062636 0.011529 -0.049319 0.016093 0.033226 11.330996 6.811290 3.434759 -1.394946 16.124501 -1.171780 11.057196 0.001348 58 C 5.101169 13.682617 14.837219 0.283527 28.514234 0.35089249E+03 0.78415608E+04 8.351383 6.445460 -0.029162 2.015591 0.999499 24.918714 70.499885 0.617323 0.443982 -1.044292 0.011863 -0.049434 0.047395 0.069504 -0.016882 0.011288 -0.032645 -0.066022 -0.012031 -0.035766 -0.022372 0.058138 9.559170 9.991420 0.542774 2.015044 12.595501 -2.147146 6.090588 0.003088 59 C 3.918888 13.793414 14.151530 -0.223374 32.445099 0.46740079E+03 0.11212778E+05 8.818797 7.235996 0.135521 2.012235 0.999191 30.382055 88.835829 0.607776 0.420086 -1.059650 -0.023806 0.032428 -0.020841 0.045306 0.020312 -0.024342 0.006277 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-0.213454 34.853387 0.43185739E+03 0.10124097E+05 9.188564 6.889382 0.130713 2.010037 0.999612 29.738148 85.043442 0.633926 0.412146 -1.068205 0.001669 0.044027 0.000973 0.044069 0.002869 0.014037 -0.007722 0.035577 0.011147 -0.023330 -0.001880 0.025210 10.637349 9.243876 -0.738254 2.778554 16.283294 -0.873915 6.384876 -0.000484 134 C 8.126161 8.617788 3.096534 0.588998 25.999597 0.26045033E+03 0.54356815E+04 8.092315 5.690198 -0.044298 2.032827 0.999612 22.572788 62.964638 0.629529 0.466188 -1.025322 -0.033072 0.052027 -0.013823 0.063180 0.031045 -0.075470 -0.003908 0.120015 0.113829 -0.088812 -0.029348 0.118161 10.371566 7.266877 -2.228279 2.568796 17.437723 -1.741867 6.410099 0.017658 135 O 3.883868 6.892780 16.166356 -0.595214 36.839521 0.47743878E+03 0.11123630E+05 8.675061 6.636351 0.574055 2.229527 0.998521 27.436043 70.622244 0.759985 0.345917 -1.151478 0.049509 0.048582 -0.010644 0.070176 -0.012288 0.020595 0.034571 0.020889 -0.135168 -0.067034 0.027884 0.039151 10.809171 6.786881 4.302915 0.353745 19.051149 0.903064 6.589484 0.033254 136 O 7.991549 11.668596 1.129124 -0.558887 36.009577 0.53770191E+03 0.12935155E+05 8.608690 7.191694 0.189530 2.119436 0.995051 27.472100 72.395810 0.705869 0.360705 -1.136883 0.022450 0.002062 -0.023531 0.032588 -0.042528 0.015636 0.028621 0.097484 0.052883 -0.083796 0.027240 0.056556 9.210657 5.925423 0.434515 -1.089229 7.674201 0.526215 14.032347 0.050320 137 O 5.375822 12.593507 15.654469 -0.223193 30.940234 0.40042958E+03 0.89433643E+04 7.931780 6.229980 -0.009247 2.128890 0.993853 22.989964 58.265425 0.754489 0.363478 -1.135365 -0.043307 -0.014265 -0.118298 0.126781 0.006146 0.019236 -0.033468 -0.225728 -0.139869 -0.098333 -0.043809 0.142142 9.140006 5.628795 -0.165179 0.736096 15.395428 -0.468547 6.395797 0.000594 138 O -0.682699 0.173966 11.980100 -0.606577 43.629434 0.54385953E+03 0.13109526E+05 9.710963 7.142675 0.290238 2.132663 0.997338 28.063795 73.825642 0.722336 0.351776 -1.144994 0.058798 -0.003262 0.019654 0.062082 -0.006410 -0.013499 0.040988 0.083858 0.070531 -0.071390 0.019775 0.051616 11.767390 17.820286 -0.487683 7.162345 6.695587 -0.910622 10.786295 0.057421 139 O 1.173684 1.122017 12.647256 -0.574113 37.071489 0.48017955E+03 0.11222141E+05 8.729981 6.707636 0.385465 2.180315 0.996688 27.198464 70.500711 0.745877 0.351372 -1.145079 -0.035191 -0.029255 -0.021290 0.050473 0.020037 -0.046696 0.055937 0.020159 0.000958 -0.084587 0.021166 0.063420 10.207757 10.536957 5.903215 1.375018 13.649179 1.151768 6.437136 0.058368 140 O 5.233297 9.390317 12.078604 -0.229409 26.571028 0.31673572E+03 0.66655356E+04 7.116001 5.449730 0.440656 2.271776 0.998752 22.547813 55.311963 0.827721 0.351629 -1.145812 -0.057967 0.122599 0.034726 0.139987 -0.017001 0.014452 -0.048450 -0.034936 0.430666 -0.096278 -0.059816 0.156095 8.257996 5.015591 -0.835191 0.874077 5.464768 -1.703226 14.293628 0.000590 141 O 2.438801 13.125556 7.676807 -0.639356 37.275053 0.57943882E+03 0.14184231E+05 8.759478 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144 O 6.077873 -1.165201 11.665054 -0.558908 36.010672 0.53772249E+03 0.12935782E+05 8.608881 7.191845 0.189489 2.119416 0.995051 27.472553 72.397524 0.705859 0.360706 -1.136881 -0.022467 -0.023468 -0.002544 0.032588 -0.023607 0.038680 0.040795 0.036083 -0.131273 -0.083779 0.027226 0.056553 9.210868 5.925550 1.153056 -0.214046 13.590418 1.700983 8.116635 0.050320 145 O 8.693632 12.901815 15.401364 -0.223195 30.940104 0.40042809E+03 0.89433188E+04 7.931740 6.229958 -0.009246 2.128893 0.993854 22.989939 58.265236 0.754493 0.363477 -1.135366 0.043315 -0.113256 -0.037033 0.126785 -0.017669 -0.009779 -0.065851 -0.062650 0.349371 -0.098334 -0.043810 0.142145 9.139948 5.628767 -0.754172 0.018675 6.916197 -2.152269 14.874880 0.000594 146 O 5.372524 11.716778 2.504007 -0.606576 43.629225 0.54385655E+03 0.13109436E+05 9.710933 7.142658 0.290229 2.132662 0.997338 28.063717 73.825386 0.722337 0.351776 -1.144994 -0.058802 0.019915 0.000631 0.062086 0.011989 0.008915 0.052626 0.025246 -0.105285 -0.071390 0.019777 0.051614 11.767349 17.820206 -7.120139 -0.916675 10.979014 -0.060034 6.502826 0.057421 147 O 3.516144 12.186505 3.563844 -0.574115 37.071513 0.48017969E+03 0.11222146E+05 8.729983 6.707637 0.385533 2.180335 0.996687 27.198500 70.500822 0.745877 0.351372 -1.145079 0.035189 -0.015184 -0.032848 0.050475 0.049705 -0.010550 0.053708 0.031376 0.034598 -0.084583 0.021158 0.063424 10.207757 10.536946 -0.198922 -6.057970 6.270662 -0.313396 13.815663 0.058369 148 O 8.836144 10.018321 11.563043 -0.229409 26.570914 0.31673433E+03 0.66654984E+04 7.115978 5.449718 0.440661 2.271780 0.998752 22.547758 55.311784 0.827722 0.351629 -1.145812 0.057965 0.010183 0.127013 0.139986 -0.017487 0.013860 -0.006972 -0.243807 -0.195954 -0.096277 -0.059819 0.156096 8.257965 5.015575 -1.019982 0.648951 14.609404 0.112672 5.148916 0.000590 149 O 2.251038 4.973310 14.369408 -0.639363 37.275221 0.57944260E+03 0.14184346E+05 8.759501 7.379991 0.427296 2.156255 0.997139 29.132605 77.124792 0.709863 0.352478 -1.144903 -0.004716 0.027562 -0.062719 0.068670 0.000544 0.003427 -0.018909 0.143930 0.045994 -0.083267 0.018724 0.064543 9.553833 9.093095 -1.226930 3.821227 10.445288 -0.859675 9.123116 0.063235 150 O 0.695465 4.076126 13.103213 -0.534231 31.860813 0.44331633E+03 0.10142739E+05 7.915455 6.404444 0.490976 2.214027 0.998316 26.741876 68.297183 0.771586 0.346961 -1.150178 -0.024765 0.020204 0.010873 0.033760 0.039196 -0.044906 0.025194 -0.034219 -0.019659 -0.077003 0.030410 0.046593 9.493703 6.399144 0.784857 1.233387 16.362659 0.987990 5.719306 0.036473 151 O 5.495761 6.813498 0.529251 -0.595214 36.839522 0.47743874E+03 0.11123629E+05 8.675060 6.636350 0.574057 2.229528 0.998521 27.436044 70.622244 0.759985 0.345917 -1.151478 -0.049509 -0.048582 0.010644 0.070176 -0.012288 0.020595 0.034571 0.020890 -0.135168 -0.067034 0.027884 0.039151 10.809172 6.786880 4.302915 0.353745 19.051150 0.903064 6.589484 0.033254 152 O 1.388080 2.037682 15.566483 -0.558887 36.009577 0.53770194E+03 0.12935156E+05 8.608690 7.191694 0.189531 2.119436 0.995051 27.472101 72.395812 0.705869 0.360705 -1.136883 -0.022450 -0.002062 0.023531 0.032588 -0.042529 0.015636 0.028621 0.097484 0.052882 -0.083796 0.027239 0.056556 9.210657 5.925423 0.434516 -1.089229 7.674202 0.526215 14.032346 0.050320 153 O 4.003807 1.112771 1.041138 -0.223193 30.940238 0.40042963E+03 0.89433657E+04 7.931780 6.229980 -0.009246 2.128890 0.993853 22.989966 58.265431 0.754489 0.363478 -1.135365 0.043307 0.014266 0.118298 0.126781 0.006146 0.019236 -0.033468 -0.225728 -0.139869 -0.098333 -0.043809 0.142142 9.140007 5.628795 -0.165179 0.736096 15.395430 -0.468547 6.395797 0.000594 154 O 10.062328 13.532312 4.715507 -0.606577 43.629443 0.54385963E+03 0.13109530E+05 9.710965 7.142676 0.290236 2.132662 0.997338 28.063796 73.825650 0.722336 0.351776 -1.144994 -0.058798 0.003262 -0.019654 0.062082 -0.006411 -0.013498 0.040988 0.083858 0.070531 -0.071391 0.019775 0.051616 11.767392 17.820290 -0.487683 7.162347 6.695588 -0.910621 10.786298 0.057420 155 O 8.205945 12.584261 4.048351 -0.574113 37.071519 0.48017999E+03 0.11222154E+05 8.729986 6.707639 0.385463 2.180314 0.996688 27.198475 70.500752 0.745877 0.351372 -1.145079 0.035191 0.029255 0.021289 0.050472 0.020038 -0.046696 0.055937 0.020159 0.000957 -0.084587 0.021167 0.063421 10.207763 10.536963 5.903219 1.375020 13.649188 1.151769 6.437140 0.058368 156 O 4.146332 4.315961 4.617003 -0.229409 26.571031 0.31673576E+03 0.66655366E+04 7.116001 5.449730 0.440655 2.271775 0.998752 22.547814 55.311968 0.827721 0.351629 -1.145812 0.057967 -0.122599 -0.034726 0.139988 -0.017001 0.014452 -0.048450 -0.034936 0.430666 -0.096278 -0.059816 0.156095 8.257997 5.015592 -0.835191 0.874077 5.464769 -1.703227 14.293630 0.000590 157 O 6.940828 0.580722 9.018800 -0.639356 37.275065 0.57943904E+03 0.14184238E+05 8.759481 7.379973 0.427308 2.156259 0.997140 29.132529 77.124555 0.709863 0.352479 -1.144903 -0.004722 0.066891 -0.014814 0.068675 -0.003261 -0.001200 0.000669 0.045345 -0.249775 -0.083272 0.018727 0.064545 9.553812 9.093067 -3.987009 0.459174 9.501727 -1.047038 10.066644 0.063236 158 O 5.385260 1.647922 10.145420 -0.534230 31.860825 0.44331635E+03 0.10142740E+05 7.915462 6.404449 0.490964 2.214023 0.998316 26.741862 68.297158 0.771585 0.346961 -1.150178 -0.024763 -0.006731 -0.021936 0.033759 0.051679 -0.029702 0.018136 0.001324 0.086971 -0.077002 0.030407 0.046595 9.493716 6.399143 -1.056901 -1.010045 5.745581 -1.120284 16.336423 0.036472 159 O -0.805948 -0.807955 6.786096 -0.595223 36.838734 0.47742815E+03 0.11123310E+05 8.674896 6.636245 0.574096 2.229541 0.998521 27.435922 70.621480 0.759997 0.345914 -1.151482 0.049510 0.019910 -0.045565 0.070170 -0.022589 0.008044 0.021030 0.089070 0.069334 -0.067026 0.027870 0.039156 10.808933 6.786731 0.491085 -4.289262 6.717055 -1.546062 18.923013 0.033255 160 O 3.301756 14.871479 5.030553 -0.558908 36.010646 0.53772204E+03 0.12935768E+05 8.608876 7.191841 0.189490 2.119417 0.995051 27.472545 72.397487 0.705859 0.360706 -1.136881 0.022466 0.023469 0.002543 0.032588 -0.023607 0.038680 0.040795 0.036083 -0.131271 -0.083779 0.027226 0.056553 9.210862 5.925547 1.153055 -0.214046 13.590409 1.700983 8.116631 0.050320 161 O 0.685997 0.804463 1.294243 -0.223196 30.940120 0.40042833E+03 0.89433256E+04 7.931744 6.229960 -0.009248 2.128892 0.993854 22.989944 58.265260 0.754492 0.363477 -1.135366 -0.043315 0.113256 0.037033 0.126785 -0.017669 -0.009779 -0.065851 -0.062650 0.349370 -0.098334 -0.043810 0.142145 9.139953 5.628770 -0.754172 0.018675 6.916200 -2.152271 14.874889 0.000593 162 O 4.007105 1.989500 14.191600 -0.606575 43.629208 0.54385630E+03 0.13109429E+05 9.710930 7.142656 0.290232 2.132663 0.997338 28.063712 73.825365 0.722337 0.351776 -1.144994 0.058802 -0.019915 -0.000631 0.062086 0.011989 0.008915 0.052626 0.025246 -0.105285 -0.071390 0.019776 0.051614 11.767345 17.820200 -7.120136 -0.916675 10.979010 -0.060034 6.502824 0.057421 163 O 5.863485 1.519773 13.131763 -0.574115 37.071544 0.48018016E+03 0.11222160E+05 8.729988 6.707640 0.385533 2.180334 0.996687 27.198512 70.500865 0.745877 0.351372 -1.145079 -0.035189 0.015184 0.032848 0.050475 0.049705 -0.010550 0.053708 0.031376 0.034598 -0.084583 0.021158 0.063425 10.207763 10.536951 -0.198922 -6.057974 6.270665 -0.313396 13.815673 0.058369 164 O 0.543485 3.687957 5.132564 -0.229409 26.570911 0.31673428E+03 0.66654973E+04 7.115978 5.449718 0.440662 2.271780 0.998752 22.547755 55.311777 0.827722 0.351629 -1.145812 -0.057965 -0.010183 -0.127013 0.139986 -0.017487 0.013860 -0.006973 -0.243807 -0.195955 -0.096277 -0.059819 0.156096 8.257965 5.015575 -1.019982 0.648951 14.609404 0.112672 5.148916 0.000590 165 O 7.128591 8.732968 2.326199 -0.639363 37.275241 0.57944294E+03 0.14184356E+05 8.759505 7.379993 0.427294 2.156254 0.997139 29.132611 77.124819 0.709863 0.352478 -1.144903 0.004716 -0.027563 0.062719 0.068671 0.000544 0.003427 -0.018909 0.143930 0.045994 -0.083267 0.018724 0.064542 9.553837 9.093099 -1.226930 3.821230 10.445294 -0.859675 9.123119 0.063234 166 O 8.684164 9.630152 3.592394 -0.534231 31.860851 0.44331695E+03 0.10142757E+05 7.915462 6.404449 0.490974 2.214026 0.998316 26.741889 68.297236 0.771585 0.346961 -1.150178 0.024765 -0.020204 -0.010873 0.033759 0.039196 -0.044906 0.025194 -0.034219 -0.019658 -0.077003 0.030410 0.046593 9.493712 6.399150 0.784858 1.233388 16.362677 0.987991 5.719310 0.036472 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 29.988829 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= 121094 The rms potential error without charges in kcal/mol is= 3.61578 The rms potential error with partial charges in kcal/mol is= 0.97467 The RRMSE value at monopole order= 0.26956 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.97181 The RRMSE value at monopole order with cloud penetration is= 0.26877 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.24493 The RRMSE value at dipole order= 0.34430 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.23449 The RRMSE value at dipole order with cloud penetration= 0.34142 ****************************************************** 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.