96 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.317000 0.000000 0.000000 }, { 0.000000 11.742000 0.000000 }, { -0.045098 0.000000 13.250923 }] Mn 2.329250 0.647336 0.000000 0.935045 Mn 6.987750 11.094664 0.000000 0.935087 H 5.275513 9.316103 9.788457 0.111920 H 4.388461 8.303942 7.893575 0.135069 H 1.478110 11.057441 7.811419 0.132635 H 2.373583 0.324079 9.695700 0.114312 H 3.282219 9.815138 1.689493 0.095033 H 3.328637 7.540712 1.738521 0.130466 H 3.969813 5.471772 1.142230 0.121872 H 3.944910 3.198521 1.068024 0.091043 H 8.654889 9.316103 3.462466 0.111920 H 0.224941 8.303942 5.357348 0.135069 H 3.135292 11.057441 5.439504 0.132635 H 2.239819 0.324079 3.555223 0.114312 H 1.331183 9.815138 11.561430 0.095033 H 1.284765 7.540712 11.512402 0.130466 H 0.643589 5.471772 12.108693 0.121873 H 0.668492 3.198521 12.182899 0.091043 H 3.996389 2.425897 3.462466 0.111920 H 4.883441 3.438058 5.357348 0.135069 H 7.793792 0.684559 5.439504 0.132635 H 6.898319 11.417921 3.555223 0.114312 H 5.989683 1.926862 11.561430 0.095033 H 5.943265 4.201288 11.512402 0.130466 H 5.302089 6.270228 12.108693 0.121873 H 5.326992 8.543479 12.182899 0.091043 H 0.617013 2.425897 9.788457 0.111920 H 9.046961 3.438058 7.893575 0.135069 H 6.136610 0.684559 7.811419 0.132635 H 7.032083 11.417921 9.695700 0.114312 H 7.940719 1.926862 1.689493 0.095033 H 7.987137 4.201288 1.738521 0.130466 H 8.628313 6.270228 1.142230 0.121872 H 8.603410 8.543479 1.068024 0.091042 C 4.441479 11.410876 11.204980 0.587098 C 3.914694 10.785027 9.946143 -0.062942 C 4.510063 9.667189 9.394904 -0.092701 C 3.983782 9.056605 8.261950 -0.227655 C 2.846238 9.595562 7.696136 0.281218 C 2.240742 10.707530 8.211597 -0.229535 C 2.778218 11.307546 9.340576 -0.075436 C 2.888637 9.348980 0.987194 0.108529 C 2.917384 7.977515 1.026947 -0.196867 C 3.299672 5.033795 0.667847 -0.200790 C 3.269988 3.663504 0.629419 0.095948 C 0.171923 11.410876 2.045943 0.587097 C 0.698708 10.785027 3.304780 -0.062943 C 0.103339 9.667189 3.856019 -0.092701 C 0.629620 9.056605 4.988973 -0.227655 C 1.767164 9.595562 5.554787 0.281218 C 2.372660 10.707530 5.039326 -0.229535 C 1.835184 11.307546 3.910347 -0.075436 C 1.724765 9.348980 12.263729 0.108530 C 1.696018 7.977515 12.223976 -0.196867 C 1.313730 5.033795 12.583076 -0.200790 C 1.343414 3.663504 12.621504 0.095949 C 4.830423 0.331124 2.045943 0.587097 C 5.357208 0.956973 3.304780 -0.062943 C 4.761839 2.074811 3.856019 -0.092702 C 5.288120 2.685395 4.988973 -0.227655 C 6.425664 2.146438 5.554787 0.281218 C 7.031160 1.034470 5.039326 -0.229535 C 6.493684 0.434454 3.910347 -0.075435 C 6.383265 2.393020 12.263729 0.108529 C 6.354518 3.764485 12.223976 -0.196867 C 5.972230 6.708205 12.583076 -0.200790 C 6.001914 8.078496 12.621504 0.095949 C 9.099979 0.331124 11.204980 0.587097 C 8.573194 0.956973 9.946143 -0.062942 C 9.168563 2.074811 9.394904 -0.092702 C 8.642282 2.685395 8.261950 -0.227655 C 7.504738 2.146438 7.696136 0.281218 C 6.899242 1.034470 8.211597 -0.229535 C 7.436718 0.434454 9.340576 -0.075435 C 7.547137 2.393020 0.987194 0.108530 C 7.575884 3.764485 1.026947 -0.196867 C 7.958172 6.708205 0.667847 -0.200790 C 7.928488 8.078496 0.629419 0.095949 C 2.329250 7.241291 0.000000 0.097641 C 2.329250 5.770019 0.000000 0.099710 C 6.987750 4.500709 0.000000 0.097641 C 6.987750 5.971981 0.000000 0.099709 N 2.329250 10.055849 0.000000 -0.224694 N 2.329250 2.958984 0.000000 -0.193831 N 6.987750 1.686151 0.000000 -0.224697 N 6.987750 8.783016 0.000000 -0.193833 O 3.804326 0.612698 11.714213 -0.577735 O 5.518862 10.929571 11.653127 -0.570382 O 0.809076 0.612698 1.536710 -0.577734 O 8.411540 10.929571 1.597796 -0.570381 O 5.467576 11.129302 1.536710 -0.577738 O 3.753040 0.812429 1.597796 -0.570381 O 8.462826 11.129302 11.714213 -0.577738 O 0.860362 0.812429 11.653127 -0.570380 O 2.306701 8.885171 6.625462 -0.256092 O 6.965201 2.856829 6.625462 -0.256092 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 2.329250 0.647336 0.000000 0.935045 135.034835 0.28378602E+04 0.10104581E+06 22.427500 18.296729 0.425829 1.891961 0.999610 56.900646 168.808121 0.388859 0.442372 -1.106298 0.000000 0.032477 0.000000 0.032477 -0.000000 -0.001580 -0.000000 0.179463 0.309457 -0.141308 0.038117 0.103191 27.483716 31.040826 -0.000000 0.308821 27.429239 0.000000 23.981085 4.653183 2 Mn 6.987750 11.094664 0.000000 0.935087 135.033766 0.28378286E+04 0.10104427E+06 22.427284 18.296551 0.425869 1.891978 0.999609 56.899959 168.805020 0.388863 0.442368 -1.106301 0.000000 -0.032477 0.000000 0.032477 0.000000 -0.001579 0.000000 0.179465 0.309463 -0.141309 0.038117 0.103193 27.483456 31.040512 0.000000 0.308827 27.428973 -0.000000 23.980883 4.653166 3 H 5.275513 9.316103 9.788457 0.111920 1.137552 0.82735573E+01 0.81270568E+02 1.751614 1.645533 -0.974643 2.415216 0.998447 3.391218 9.256913 0.508058 1.227304 -0.722008 0.033995 -0.014074 0.012842 0.038970 -0.012381 0.003892 0.003581 0.006458 -0.020901 -0.013493 -0.002821 0.016314 1.802929 2.053312 -0.239815 0.420949 1.581959 -0.146566 1.773515 -0.000055 4 H 4.388461 8.303942 7.893575 0.135069 1.108169 0.79707777E+01 0.76566367E+02 1.642199 1.556048 -0.916543 2.456103 0.998907 3.124120 8.081871 0.559748 1.139138 -0.745233 0.017768 -0.027576 -0.012519 0.035112 -0.012751 0.007005 0.009173 0.001992 -0.009282 -0.019371 0.004939 0.014432 1.652041 1.509052 -0.306303 -0.082810 1.883770 0.282070 1.563303 -0.000024 5 H 1.478110 11.057441 7.811419 0.132635 1.038271 0.76345611E+01 0.74369008E+02 1.718916 1.635418 -1.076126 2.380080 0.997226 3.481893 9.834416 0.478623 1.313726 -0.701552 -0.029251 0.015865 -0.010479 0.034887 -0.007493 0.008893 0.004143 0.001793 -0.017847 -0.014619 0.002899 0.011720 1.750319 2.011974 -0.296790 0.359081 1.427172 -0.062934 1.811811 0.000004 6 H 2.373583 0.324079 9.695700 0.114312 1.132664 0.84185712E+01 0.84107036E+02 1.812793 1.709186 -1.313811 2.253001 0.994211 3.739710 10.727059 0.471130 1.301283 -0.702621 -0.016657 0.033014 0.014194 0.039609 -0.006207 0.004856 0.002570 -0.011732 -0.023010 -0.011867 -0.000519 0.012386 1.851660 1.841211 -0.416749 -0.181420 1.952981 0.351121 1.760788 -0.000363 7 H 3.282219 9.815138 1.689493 0.095033 1.141620 0.83079973E+01 0.83039223E+02 1.858103 1.722817 -1.219288 2.297796 0.994773 3.773219 10.958994 0.457410 1.339718 -0.694916 0.024025 0.020331 0.036066 0.047868 -0.002659 0.016778 0.000125 -0.017236 0.025401 -0.022284 0.004496 0.017788 1.946549 1.725472 0.340160 0.294104 2.042409 0.561301 2.071768 0.000229 8 H 3.328637 7.540712 1.738521 0.130466 1.037343 0.77711424E+01 0.74818068E+02 1.625787 1.582566 -0.828396 2.496392 0.999556 3.169618 8.442948 0.526398 1.208566 -0.727998 0.017506 -0.013369 0.029526 0.036837 0.001307 0.015358 -0.001000 -0.012736 0.017158 -0.018953 0.003626 0.015328 1.617973 1.465804 -0.176828 0.199969 1.721728 -0.181307 1.666389 0.000210 9 H 3.969813 5.471772 1.142230 0.121872 1.138111 0.86186643E+01 0.85834803E+02 1.772066 1.696918 -1.086253 2.370894 0.996758 3.474157 9.660497 0.490873 1.252891 -0.715742 0.025104 0.014822 0.020066 0.035392 -0.000386 0.015594 0.002168 -0.002255 -0.008119 -0.017081 0.002543 0.014538 1.789826 1.968468 0.270292 0.241276 1.902234 0.159374 1.498776 0.000197 10 H 3.944910 3.198521 1.068024 0.091043 1.073172 0.74741775E+01 0.73041540E+02 1.804404 1.648438 -1.184400 2.308825 0.994746 3.814180 11.095117 0.459713 1.363368 -0.689175 0.033193 -0.021295 0.020684 0.044531 -0.003666 0.013556 0.003605 0.008072 -0.017916 -0.016168 0.000523 0.015645 1.905528 2.054628 -0.489174 0.377215 2.017014 -0.379719 1.644941 0.000137 11 H 8.654889 9.316103 3.462466 0.111920 1.137551 0.82735532E+01 0.81270522E+02 1.751614 1.645533 -0.974643 2.415216 0.998447 3.391217 9.256911 0.508057 1.227304 -0.722008 -0.033995 -0.014074 -0.012842 0.038970 0.012381 0.003892 -0.003581 0.006458 -0.020901 -0.013493 -0.002821 0.016314 1.802929 2.053312 0.239815 0.420949 1.581959 0.146566 1.773515 -0.000055 12 H 0.224941 8.303942 5.357348 0.135069 1.108168 0.79707669E+01 0.76566237E+02 1.642198 1.556047 -0.916541 2.456104 0.998907 3.124118 8.081864 0.559748 1.139138 -0.745233 -0.017768 -0.027576 0.012519 0.035112 0.012751 0.007005 -0.009173 0.001992 -0.009282 -0.019371 0.004939 0.014432 1.652040 1.509051 0.306302 -0.082810 1.883768 -0.282070 1.563302 -0.000024 13 H 3.135292 11.057441 5.439504 0.132635 1.038271 0.76345610E+01 0.74369014E+02 1.718917 1.635419 -1.076127 2.380079 0.997226 3.481893 9.834419 0.478622 1.313727 -0.701552 0.029251 0.015864 0.010479 0.034887 0.007493 0.008893 -0.004143 0.001793 -0.017847 -0.014619 0.002899 0.011720 1.750319 2.011975 0.296790 0.359081 1.427172 0.062934 1.811812 0.000003 14 H 2.239819 0.324079 3.555223 0.114312 1.132662 0.84185570E+01 0.84106856E+02 1.812792 1.709185 -1.313810 2.253002 0.994211 3.739707 10.727047 0.471130 1.301283 -0.702621 0.016657 0.033014 -0.014194 0.039609 0.006207 0.004856 -0.002570 -0.011732 -0.023010 -0.011866 -0.000520 0.012386 1.851658 1.841209 0.416748 -0.181419 1.952979 -0.351120 1.760787 -0.000363 15 H 1.331183 9.815138 11.561430 0.095033 1.141621 0.83080051E+01 0.83039316E+02 1.858103 1.722818 -1.219289 2.297796 0.994773 3.773220 10.958996 0.457410 1.339717 -0.694916 -0.024025 0.020331 -0.036066 0.047868 0.002659 0.016778 -0.000125 -0.017236 0.025401 -0.022284 0.004496 0.017788 1.946550 1.725472 -0.340160 0.294104 2.042410 -0.561301 2.071768 0.000229 16 H 1.284765 7.540712 11.512402 0.130466 1.037342 0.77711328E+01 0.74817950E+02 1.625786 1.582565 -0.828395 2.496392 0.999557 3.169616 8.442940 0.526398 1.208566 -0.727998 -0.017506 -0.013369 -0.029526 0.036837 -0.001307 0.015358 0.001000 -0.012736 0.017159 -0.018953 0.003626 0.015328 1.617972 1.465803 0.176827 0.199968 1.721726 0.181307 1.666387 0.000211 17 H 0.643589 5.471772 12.108693 0.121873 1.138110 0.86186591E+01 0.85834737E+02 1.772065 1.696918 -1.086253 2.370894 0.996758 3.474156 9.660493 0.490874 1.252890 -0.715742 -0.025104 0.014822 -0.020066 0.035392 0.000386 0.015594 -0.002168 -0.002255 -0.008119 -0.017081 0.002543 0.014538 1.789825 1.968467 -0.270292 0.241276 1.902233 -0.159374 1.498775 0.000197 18 H 0.668492 3.198521 12.182899 0.091043 1.073173 0.74741828E+01 0.73041602E+02 1.804405 1.648438 -1.184401 2.308825 0.994746 3.814181 11.095119 0.459713 1.363367 -0.689175 -0.033193 -0.021295 -0.020684 0.044531 0.003666 0.013556 -0.003605 0.008072 -0.017916 -0.016168 0.000523 0.015645 1.905528 2.054628 0.489174 0.377215 2.017014 0.379719 1.644941 0.000137 19 H 3.996389 2.425897 3.462466 0.111920 1.137549 0.82735318E+01 0.81270255E+02 1.751612 1.645531 -0.974640 2.415217 0.998447 3.391213 9.256896 0.508058 1.227304 -0.722008 -0.033995 0.014074 -0.012842 0.038970 -0.012381 0.003892 0.003581 0.006458 -0.020901 -0.013493 -0.002821 0.016314 1.802926 2.053309 -0.239815 0.420948 1.581957 -0.146565 1.773513 -0.000055 20 H 4.883441 3.438058 5.357348 0.135069 1.108168 0.79707628E+01 0.76566190E+02 1.642198 1.556047 -0.916541 2.456104 0.998907 3.124117 8.081862 0.559748 1.139139 -0.745233 -0.017768 0.027576 0.012519 0.035112 -0.012751 0.007005 0.009173 0.001992 -0.009282 -0.019371 0.004939 0.014432 1.652040 1.509051 -0.306302 -0.082810 1.883768 0.282070 1.563302 -0.000024 21 H 7.793792 0.684559 5.439504 0.132635 1.038271 0.76345648E+01 0.74369054E+02 1.718917 1.635419 -1.076127 2.380079 0.997226 3.481894 9.834420 0.478623 1.313727 -0.701552 0.029251 -0.015865 0.010479 0.034887 -0.007493 0.008893 0.004143 0.001793 -0.017847 -0.014619 0.002899 0.011720 1.750319 2.011974 -0.296790 0.359081 1.427172 -0.062934 1.811811 0.000003 22 H 6.898319 11.417921 3.555223 0.114312 1.132665 0.84185797E+01 0.84107147E+02 1.812795 1.709187 -1.313812 2.253000 0.994211 3.739712 10.727068 0.471129 1.301283 -0.702621 0.016657 -0.033014 -0.014194 0.039609 -0.006207 0.004856 0.002571 -0.011732 -0.023010 -0.011867 -0.000519 0.012386 1.851661 1.841212 -0.416749 -0.181420 1.952983 0.351122 1.760790 -0.000363 23 H 5.989683 1.926862 11.561430 0.095033 1.141621 0.83080127E+01 0.83039423E+02 1.858105 1.722819 -1.219293 2.297794 0.994773 3.773223 10.959012 0.457410 1.339718 -0.694916 -0.024025 -0.020331 -0.036066 0.047868 -0.002659 0.016778 0.000125 -0.017236 0.025401 -0.022284 0.004496 0.017789 1.946552 1.725474 0.340161 0.294105 2.042412 0.561302 2.071770 0.000229 24 H 5.943265 4.201288 11.512402 0.130466 1.037343 0.77711354E+01 0.74817982E+02 1.625786 1.582565 -0.828395 2.496392 0.999557 3.169617 8.442943 0.526398 1.208565 -0.727998 -0.017506 0.013369 -0.029526 0.036837 0.001307 0.015358 -0.001000 -0.012736 0.017158 -0.018953 0.003626 0.015328 1.617972 1.465803 -0.176827 0.199968 1.721727 -0.181307 1.666388 0.000210 25 H 5.302089 6.270228 12.108693 0.121873 1.138111 0.86186675E+01 0.85834840E+02 1.772065 1.696918 -1.086253 2.370894 0.996758 3.474158 9.660499 0.490874 1.252890 -0.715742 -0.025104 -0.014822 -0.020066 0.035392 -0.000386 0.015594 0.002168 -0.002255 -0.008119 -0.017081 0.002543 0.014538 1.789826 1.968468 0.270292 0.241276 1.902234 0.159374 1.498776 0.000197 26 H 5.326992 8.543479 12.182899 0.091043 1.073174 0.74741940E+01 0.73041752E+02 1.804407 1.648440 -1.184405 2.308823 0.994746 3.814186 11.095143 0.459712 1.363369 -0.689175 -0.033193 0.021295 -0.020684 0.044531 -0.003666 0.013556 0.003605 0.008072 -0.017916 -0.016168 0.000523 0.015645 1.905531 2.054631 -0.489175 0.377216 2.017017 -0.379720 1.644943 0.000137 27 H 0.617013 2.425897 9.788457 0.111920 1.137550 0.82735452E+01 0.81270419E+02 1.751613 1.645532 -0.974642 2.415216 0.998447 3.391216 9.256905 0.508058 1.227304 -0.722009 0.033995 0.014074 0.012842 0.038970 0.012381 0.003892 -0.003581 0.006458 -0.020901 -0.013493 -0.002821 0.016314 1.802927 2.053311 0.239815 0.420948 1.581958 0.146565 1.773514 -0.000055 28 H 9.046961 3.438058 7.893575 0.135069 1.108168 0.79707658E+01 0.76566223E+02 1.642198 1.556047 -0.916541 2.456104 0.998907 3.124118 8.081864 0.559748 1.139139 -0.745233 0.017768 0.027576 -0.012519 0.035112 0.012751 0.007005 -0.009173 0.001992 -0.009282 -0.019371 0.004939 0.014432 1.652040 1.509051 0.306302 -0.082810 1.883768 -0.282070 1.563302 -0.000024 29 H 6.136610 0.684559 7.811419 0.132635 1.038270 0.76345597E+01 0.74368998E+02 1.718917 1.635419 -1.076127 2.380079 0.997226 3.481893 9.834419 0.478622 1.313727 -0.701552 -0.029251 -0.015865 -0.010479 0.034887 0.007493 0.008893 -0.004143 0.001793 -0.017847 -0.014619 0.002899 0.011720 1.750319 2.011974 0.296790 0.359081 1.427172 0.062934 1.811811 0.000003 30 H 7.032083 11.417921 9.695700 0.114312 1.132665 0.84185803E+01 0.84107151E+02 1.812795 1.709187 -1.313813 2.253000 0.994211 3.739712 10.727067 0.471130 1.301283 -0.702621 -0.016657 -0.033014 0.014194 0.039609 0.006207 0.004856 -0.002571 -0.011732 -0.023010 -0.011867 -0.000519 0.012386 1.851661 1.841212 0.416749 -0.181420 1.952983 -0.351121 1.760790 -0.000363 31 H 7.940719 1.926862 1.689493 0.095033 1.141621 0.83080083E+01 0.83039369E+02 1.858105 1.722819 -1.219291 2.297795 0.994773 3.773222 10.959009 0.457410 1.339719 -0.694915 0.024025 -0.020331 0.036066 0.047868 0.002659 0.016778 -0.000125 -0.017236 0.025401 -0.022284 0.004496 0.017788 1.946552 1.725473 -0.340161 0.294105 2.042412 -0.561301 2.071770 0.000229 32 H 7.987137 4.201288 1.738521 0.130466 1.037343 0.77711405E+01 0.74818042E+02 1.625787 1.582566 -0.828396 2.496391 0.999556 3.169618 8.442946 0.526398 1.208565 -0.727998 0.017506 0.013369 0.029526 0.036837 -0.001307 0.015358 0.001000 -0.012736 0.017158 -0.018953 0.003626 0.015328 1.617973 1.465803 0.176827 0.199968 1.721727 0.181307 1.666388 0.000210 33 H 8.628313 6.270228 1.142230 0.121872 1.138111 0.86186686E+01 0.85834853E+02 1.772066 1.696919 -1.086254 2.370894 0.996758 3.474158 9.660499 0.490873 1.252890 -0.715742 0.025104 -0.014822 0.020066 0.035392 0.000386 0.015594 -0.002168 -0.002255 -0.008119 -0.017081 0.002543 0.014538 1.789826 1.968469 -0.270292 0.241276 1.902234 -0.159374 1.498776 0.000197 34 H 8.603410 8.543479 1.068024 0.091042 1.073173 0.74741875E+01 0.73041676E+02 1.804407 1.648440 -1.184404 2.308823 0.994746 3.814185 11.095141 0.459712 1.363370 -0.689174 0.033193 0.021295 0.020684 0.044531 0.003666 0.013556 -0.003605 0.008072 -0.017916 -0.016168 0.000523 0.015645 1.905531 2.054631 0.489175 0.377216 2.017017 0.379720 1.644943 0.000137 35 C 4.441479 11.410876 11.204980 0.587098 23.674585 0.25542432E+03 0.53421334E+04 7.666393 5.717676 -0.053929 2.033616 0.999608 22.970774 65.625991 0.610162 0.479963 -1.010786 0.031387 0.033132 0.055136 0.071574 0.037723 -0.033499 -0.053338 -0.025425 -0.046109 -0.054712 -0.031669 0.086380 9.121890 10.133840 -1.067131 2.108736 7.142924 2.765080 10.088906 0.023561 36 C 3.914694 10.785027 9.946143 -0.062942 37.351886 0.47570605E+03 0.11388073E+05 9.729493 7.283592 -0.021757 1.991155 0.999311 28.196687 80.628175 0.611802 0.418200 -1.067764 -0.013069 -0.016576 -0.042847 0.047764 -0.005501 -0.004087 0.000548 0.017511 -0.033106 -0.011693 -0.004771 0.016464 11.642249 11.161446 -0.667040 4.627026 8.616170 3.854190 15.149131 0.000310 37 C 4.510063 9.667189 9.394904 -0.092701 32.218889 0.42971701E+03 0.10105027E+05 8.855132 6.973514 0.055916 1.985148 0.999702 29.487866 85.659525 0.613761 0.424377 -1.055847 -0.014018 0.007874 -0.029254 0.033381 -0.011739 0.001638 -0.012346 0.030346 -0.053848 -0.026263 -0.002600 0.028863 9.985379 9.038732 -0.726645 3.398550 8.232440 3.171326 12.684966 0.003308 38 C 3.983782 9.056605 8.261950 -0.227655 34.662515 0.44392016E+03 0.10467990E+05 9.100585 6.944530 0.154307 2.005940 0.999749 30.238853 86.436653 0.637581 0.407392 -1.072415 0.027026 0.002502 0.030027 0.040476 -0.015509 -0.006269 0.029545 -0.014269 -0.042595 -0.033070 -0.006587 0.039657 10.455556 9.966065 -1.283971 4.674338 7.986358 2.235662 13.414246 -0.000892 39 C 2.846238 9.595562 7.696136 0.281218 31.526363 0.35577576E+03 0.79474048E+04 8.891638 6.440649 -0.043055 2.004335 0.999549 24.921879 69.609105 0.627109 0.437234 -1.052361 -0.026560 -0.036469 -0.046941 0.065107 0.013455 0.028016 0.024915 -0.007835 0.104125 -0.033692 -0.023826 0.057518 10.989421 9.685926 -1.216284 5.380081 7.194552 2.343730 16.087786 0.003012 40 C 2.240742 10.707530 8.211597 -0.229535 33.960242 0.46217658E+03 0.11060018E+05 9.118394 7.178264 0.099732 1.994836 0.999502 30.648425 89.601074 0.612204 0.418083 -1.060564 -0.000483 0.029457 0.036510 0.046914 0.001076 0.010984 -0.013508 0.037299 -0.028003 -0.026668 -0.000232 0.026900 10.335362 8.785874 -1.166400 3.163255 7.520213 3.428799 14.699999 -0.000711 41 C 2.778218 11.307546 9.340576 -0.075436 33.057740 0.43354901E+03 0.10260562E+05 9.153423 7.099382 -0.176564 1.918926 0.999431 29.654816 87.607687 0.593662 0.435948 -1.044399 -0.000633 -0.025046 -0.019927 0.032012 0.004045 -0.016835 -0.004997 -0.011168 -0.031812 -0.023130 0.005319 0.017811 10.512104 10.507626 -1.378680 3.777135 7.422477 2.717999 13.606208 0.002869 42 C 2.888637 9.348980 0.987194 0.108529 25.481523 0.33785909E+03 0.75184996E+04 7.766007 6.294693 -0.020828 2.015622 0.999277 26.251342 75.393652 0.625844 0.439789 -1.041299 -0.013389 0.006096 -0.044163 0.046549 0.001636 -0.008244 0.001972 0.078049 0.023583 -0.043081 0.005672 0.037409 8.825426 5.807005 0.299597 1.722706 13.025867 0.962769 7.643405 0.003239 43 C 2.917384 7.977515 1.026947 -0.196867 31.569727 0.44103161E+03 0.10403336E+05 8.680096 7.003046 0.268534 2.058652 0.999750 29.629934 85.255562 0.622684 0.416999 -1.064091 0.003053 0.009357 -0.001177 0.009913 -0.001061 0.018916 -0.013130 0.022215 0.040421 -0.024069 -0.006845 0.030913 9.938892 6.155417 0.550385 1.504618 16.435060 1.618880 7.226198 0.000447 44 C 3.299672 5.033795 0.667847 -0.200790 34.852368 0.44611412E+03 0.10572520E+05 9.294280 7.057252 0.088717 1.996257 0.999441 30.102613 87.332763 0.617329 0.418655 -1.061116 -0.007650 -0.006053 0.000100 0.009755 0.011931 0.010928 0.013260 0.024897 0.046596 -0.026882 -0.001775 0.028657 11.039080 9.360290 -1.375737 1.982505 18.172085 -0.868874 5.584865 0.000007 45 C 3.269988 3.663504 0.629419 0.095948 28.160624 0.33334201E+03 0.73637814E+04 8.175302 6.164698 0.126788 2.057946 0.999738 26.029577 73.523941 0.648531 0.427528 -1.052855 -0.043273 -0.009177 -0.024844 0.050735 -0.009573 -0.016579 -0.005148 0.042480 0.101243 -0.041205 -0.000010 0.041216 9.673135 8.924338 -0.328580 2.336218 14.625962 -0.498586 5.469105 0.003774 46 C 0.171923 11.410876 2.045943 0.587097 23.674585 0.25542430E+03 0.53421331E+04 7.666393 5.717676 -0.053929 2.033616 0.999608 22.970772 65.625982 0.610162 0.479963 -1.010786 -0.031387 0.033132 -0.055136 0.071574 -0.037723 -0.033499 0.053338 -0.025425 -0.046108 -0.054711 -0.031669 0.086380 9.121890 10.133840 1.067131 2.108736 7.142924 -2.765079 10.088906 0.023561 47 C 0.698708 10.785027 3.304780 -0.062943 37.351895 0.47570620E+03 0.11388078E+05 9.729495 7.283593 -0.021758 1.991154 0.999311 28.196692 80.628193 0.611802 0.418200 -1.067764 0.013069 -0.016576 0.042847 0.047764 0.005501 -0.004087 -0.000548 0.017512 -0.033106 -0.011693 -0.004771 0.016464 11.642251 11.161448 0.667040 4.627027 8.616170 -3.854190 15.149134 0.000314 48 C 0.103339 9.667189 3.856019 -0.092701 32.218878 0.42971687E+03 0.10105023E+05 8.855129 6.973512 0.055916 1.985148 0.999702 29.487860 85.659502 0.613761 0.424377 -1.055847 0.014018 0.007874 0.029254 0.033381 0.011739 0.001638 0.012346 0.030346 -0.053849 -0.026263 -0.002600 0.028863 9.985377 9.038730 0.726645 3.398549 8.232437 -3.171324 12.684962 0.003306 49 C 0.629620 9.056605 4.988973 -0.227655 34.662503 0.44392001E+03 0.10467985E+05 9.100583 6.944529 0.154308 2.005941 0.999749 30.238846 86.436623 0.637581 0.407392 -1.072415 -0.027026 0.002501 -0.030027 0.040476 0.015509 -0.006269 -0.029545 -0.014269 -0.042595 -0.033069 -0.006587 0.039656 10.455553 9.966062 1.283971 4.674336 7.986355 -2.235661 13.414242 -0.000891 50 C 1.767164 9.595562 5.554787 0.281218 31.526370 0.35577593E+03 0.79474093E+04 8.891640 6.440651 -0.043055 2.004335 0.999549 24.921879 69.609105 0.627109 0.437234 -1.052361 0.026560 -0.036469 0.046941 0.065107 -0.013455 0.028017 -0.024915 -0.007835 0.104124 -0.033692 -0.023826 0.057518 10.989424 9.685928 1.216285 5.380082 7.194552 -2.343729 16.087791 0.003013 51 C 2.372660 10.707530 5.039326 -0.229535 33.960244 0.46217665E+03 0.11060020E+05 9.118394 7.178264 0.099731 1.994836 0.999502 30.648428 89.601084 0.612204 0.418083 -1.060564 0.000483 0.029457 -0.036510 0.046914 -0.001077 0.010984 0.013508 0.037299 -0.028003 -0.026668 -0.000233 0.026900 10.335362 8.785875 1.166400 3.163256 7.520212 -3.428797 14.699998 -0.000709 52 C 1.835184 11.307546 3.910347 -0.075436 33.057736 0.43354898E+03 0.10260561E+05 9.153422 7.099382 -0.176563 1.918926 0.999431 29.654813 87.607670 0.593662 0.435947 -1.044399 0.000633 -0.025046 0.019927 0.032012 -0.004045 -0.016835 0.004998 -0.011168 -0.031811 -0.023130 0.005319 0.017811 10.512102 10.507625 1.378679 3.777136 7.422475 -2.717998 13.606207 0.002866 53 C 1.724765 9.348980 12.263729 0.108530 25.481521 0.33785906E+03 0.75184985E+04 7.766006 6.294692 -0.020827 2.015623 0.999277 26.251341 75.393643 0.625844 0.439789 -1.041299 0.013389 0.006096 0.044163 0.046549 -0.001636 -0.008244 -0.001972 0.078049 0.023583 -0.043081 0.005672 0.037409 8.825424 5.807005 -0.299597 1.722706 13.025864 -0.962770 7.643404 0.003239 54 C 1.696018 7.977515 12.223976 -0.196867 31.569721 0.44103153E+03 0.10403333E+05 8.680095 7.003045 0.268536 2.058652 0.999750 29.629929 85.255540 0.622684 0.416999 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7.666394 5.717677 -0.053927 2.033616 0.999608 22.970774 65.625986 0.610162 0.479963 -1.010786 -0.031387 -0.033132 -0.055136 0.071574 0.037723 -0.033498 -0.053338 -0.025425 -0.046109 -0.054712 -0.031668 0.086380 9.121890 10.133842 -1.067132 2.108737 7.142923 2.765078 10.088906 0.023561 58 C 5.357208 0.956973 3.304780 -0.062943 37.351880 0.47570606E+03 0.11388073E+05 9.729492 7.283592 -0.021758 1.991154 0.999311 28.196687 80.628174 0.611802 0.418200 -1.067764 0.013069 0.016576 0.042847 0.047764 -0.005501 -0.004087 0.000549 0.017511 -0.033107 -0.011693 -0.004771 0.016464 11.642246 11.161440 -0.667041 4.627020 8.616170 3.854191 15.149128 0.000311 59 C 4.761839 2.074811 3.856019 -0.092702 32.218893 0.42971717E+03 0.10105032E+05 8.855132 6.973515 0.055916 1.985148 0.999702 29.487868 85.659527 0.613761 0.424377 -1.055847 0.014018 -0.007874 0.029254 0.033381 -0.011739 0.001638 -0.012346 0.030346 -0.053849 -0.026263 -0.002600 0.028863 9.985378 9.038730 -0.726646 3.398546 8.232441 3.171326 12.684964 0.003307 60 C 5.288120 2.685395 4.988973 -0.227655 34.662504 0.44392007E+03 0.10467987E+05 9.100583 6.944529 0.154307 2.005941 0.999749 30.238848 86.436632 0.637581 0.407392 -1.072415 -0.027026 -0.002502 -0.030028 0.040476 -0.015509 -0.006269 0.029545 -0.014269 -0.042595 -0.033070 -0.006587 0.039657 10.455552 9.966061 -1.283972 4.674334 7.986357 2.235661 13.414240 -0.000891 61 C 6.425664 2.146438 5.554787 0.281218 31.526369 0.35577593E+03 0.79474093E+04 8.891639 6.440651 -0.043055 2.004335 0.999549 24.921879 69.609105 0.627109 0.437234 -1.052361 0.026560 0.036469 0.046941 0.065107 0.013455 0.028017 0.024915 -0.007835 0.104124 -0.033692 -0.023826 0.057518 10.989423 9.685926 -1.216285 5.380080 7.194552 2.343729 16.087790 0.003013 62 C 7.031160 1.034470 5.039326 -0.229535 33.960245 0.46217667E+03 0.11060020E+05 9.118394 7.178265 0.099732 1.994836 0.999502 30.648429 89.601087 0.612204 0.418083 -1.060564 0.000483 -0.029457 -0.036510 0.046914 0.001076 0.010984 -0.013508 0.037299 -0.028004 -0.026668 -0.000233 0.026900 10.335362 8.785873 -1.166400 3.163254 7.520213 3.428799 14.700000 -0.000712 63 C 6.493684 0.434454 3.910347 -0.075435 33.057719 0.43354872E+03 0.10260554E+05 9.153420 7.099381 -0.176565 1.918926 0.999431 29.654806 87.607659 0.593662 0.435948 -1.044399 0.000633 0.025046 0.019927 0.032012 0.004045 -0.016835 -0.004997 -0.011168 -0.031811 -0.023130 0.005319 0.017811 10.512100 10.507620 -1.378680 3.777132 7.422476 2.717999 13.606204 0.002869 64 C 6.383265 2.393020 12.263729 0.108529 25.481552 0.33785953E+03 0.75185128E+04 7.766015 6.294698 -0.020835 2.015620 0.999277 26.251373 75.393788 0.625843 0.439790 -1.041299 0.013390 -0.006096 0.044162 0.046549 0.001636 -0.008244 0.001973 0.078050 0.023583 -0.043082 0.005672 0.037409 8.825435 5.807010 0.299598 1.722708 13.025883 0.962772 7.643413 0.003233 65 C 6.354518 3.764485 12.223976 -0.196867 31.569728 0.44103153E+03 0.10403333E+05 8.680096 7.003045 0.268535 2.058652 0.999750 29.629931 85.255551 0.622684 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0.53421373E+04 7.666396 5.717678 -0.053928 2.033616 0.999608 22.970780 65.626011 0.610162 0.479963 -1.010786 0.031387 -0.033132 0.055136 0.071574 -0.037723 -0.033498 0.053338 -0.025425 -0.046109 -0.054712 -0.031669 0.086380 9.121893 10.133845 1.067132 2.108738 7.142925 -2.765080 10.088909 0.023561 69 C 8.573194 0.956973 9.946143 -0.062942 37.351879 0.47570602E+03 0.11388072E+05 9.729492 7.283591 -0.021758 1.991154 0.999311 28.196686 80.628171 0.611802 0.418200 -1.067764 -0.013069 0.016576 -0.042847 0.047764 0.005501 -0.004087 -0.000548 0.017511 -0.033107 -0.011693 -0.004771 0.016464 11.642245 11.161440 0.667041 4.627020 8.616170 -3.854191 15.149127 0.000315 70 C 9.168563 2.074811 9.394904 -0.092702 32.218900 0.42971724E+03 0.10105034E+05 8.855133 6.973515 0.055915 1.985147 0.999702 29.487873 85.659548 0.613761 0.424377 -1.055847 -0.014018 -0.007874 -0.029254 0.033381 0.011739 0.001638 0.012346 0.030346 -0.053849 -0.026263 -0.002600 0.028863 9.985380 9.038733 0.726645 3.398548 8.232442 -3.171327 12.684966 0.003306 71 C 8.642282 2.685395 8.261950 -0.227655 34.662510 0.44392012E+03 0.10467989E+05 9.100584 6.944530 0.154307 2.005941 0.999749 30.238850 86.436642 0.637581 0.407392 -1.072415 0.027026 -0.002501 0.030028 0.040476 0.015509 -0.006269 -0.029545 -0.014269 -0.042596 -0.033069 -0.006587 0.039656 10.455554 9.966063 1.283971 4.674336 7.986357 -2.235661 13.414243 -0.000890 72 C 7.504738 2.146438 7.696136 0.281218 31.526367 0.35577583E+03 0.79474067E+04 8.891638 6.440649 -0.043055 2.004335 0.999549 24.921882 69.609112 0.627109 0.437234 -1.052361 -0.026560 0.036470 -0.046941 0.065107 -0.013455 0.028017 -0.024915 -0.007835 0.104124 -0.033692 -0.023826 0.057518 10.989421 9.685925 1.216284 5.380080 7.194552 -2.343731 16.087785 0.003011 73 C 6.899242 1.034470 8.211597 -0.229535 33.960249 0.46217673E+03 0.11060022E+05 9.118395 7.178265 0.099732 1.994836 0.999502 30.648430 89.601090 0.612204 0.418083 -1.060564 -0.000484 -0.029457 0.036510 0.046914 -0.001076 0.010984 0.013508 0.037298 -0.028004 -0.026668 -0.000232 0.026900 10.335363 8.785873 1.166400 3.163254 7.520214 -3.428800 14.700000 -0.000707 74 C 7.436718 0.434454 9.340576 -0.075435 33.057723 0.43354876E+03 0.10260555E+05 9.153420 7.099380 -0.176564 1.918926 0.999431 29.654808 87.607661 0.593662 0.435948 -1.044399 -0.000633 0.025046 -0.019927 0.032012 -0.004045 -0.016835 0.004997 -0.011168 -0.031811 -0.023130 0.005319 0.017811 10.512100 10.507620 1.378680 3.777132 7.422476 -2.717999 13.606204 0.002865 75 C 7.547137 2.393020 0.987194 0.108530 25.481544 0.33785940E+03 0.75185090E+04 7.766013 6.294697 -0.020833 2.015620 0.999277 26.251366 75.393759 0.625843 0.439790 -1.041299 -0.013389 -0.006096 -0.044163 0.046549 -0.001636 -0.008244 -0.001973 0.078050 0.023583 -0.043082 0.005672 0.037409 8.825433 5.807009 -0.299598 1.722708 13.025879 -0.962771 7.643411 0.003233 76 C 7.575884 3.764485 1.026947 -0.196867 31.569728 0.44103154E+03 0.10403334E+05 8.680097 7.003045 0.268535 2.058652 0.999750 29.629932 85.255555 0.622684 0.416999 -1.064091 0.003053 -0.009358 -0.001177 0.009913 0.001061 0.018916 0.013130 0.022215 0.040422 -0.024069 -0.006845 0.030913 9.938894 6.155416 -0.550384 1.504618 16.435068 -1.618880 7.226197 0.000457 77 C 7.958172 6.708205 0.667847 -0.200790 34.852381 0.44611421E+03 0.10572523E+05 9.294282 7.057253 0.088717 1.996257 0.999441 30.102619 87.332787 0.617329 0.418655 -1.061116 -0.007650 0.006053 0.000100 0.009755 -0.011931 0.010928 -0.013260 0.024898 0.046597 -0.026882 -0.001775 0.028657 11.039084 9.360290 1.375736 1.982505 18.172096 0.868874 5.584866 0.000000 78 C 7.928488 8.078496 0.629419 0.095949 28.160665 0.33334253E+03 0.73637970E+04 8.175312 6.164704 0.126779 2.057943 0.999738 26.029607 73.524079 0.648530 0.427528 -1.052855 -0.043273 0.009177 -0.024844 0.050735 0.009573 -0.016579 0.005148 0.042481 0.101244 -0.041206 -0.000010 0.041216 9.673149 8.924351 0.328582 2.336222 14.625984 0.498588 5.469112 0.003778 79 C 2.329250 7.241291 0.000000 0.097641 36.157721 0.41623451E+03 0.96406969E+04 9.655059 6.876232 -0.043571 2.000502 0.999447 26.341721 74.179075 0.620785 0.425985 -1.062463 0.000000 0.009567 0.000000 0.009567 -0.000000 0.000678 -0.000000 0.004805 -0.035799 -0.011956 0.003564 0.008392 12.530044 6.794872 0.000000 1.721483 23.401697 0.000000 7.393564 0.001722 80 C 2.329250 5.770019 0.000000 0.099710 37.486211 0.40144828E+03 0.92062606E+04 9.817226 6.709924 -0.051317 1.996759 0.999296 26.142547 73.038912 0.635061 0.420569 -1.066824 0.000000 -0.003799 0.000000 0.003799 -0.000000 -0.003241 0.000000 -0.015917 0.044925 -0.015788 0.000471 0.015316 12.931974 9.471652 0.000000 2.104534 23.507087 0.000000 5.817183 0.002581 81 C 6.987750 4.500709 0.000000 0.097641 36.157726 0.41623445E+03 0.96406952E+04 9.655060 6.876231 -0.043571 2.000502 0.999447 26.341719 74.179066 0.620785 0.425985 -1.062463 0.000000 -0.009567 -0.000000 0.009567 -0.000000 0.000678 -0.000000 0.004805 -0.035799 -0.011955 0.003564 0.008391 12.530049 6.794872 0.000000 1.721483 23.401713 0.000000 7.393564 0.001715 82 C 6.987750 5.971981 0.000000 0.099709 37.486220 0.40144830E+03 0.92062608E+04 9.817226 6.709923 -0.051316 1.996759 0.999296 26.142548 73.038907 0.635061 0.420568 -1.066824 0.000000 0.003799 -0.000000 0.003799 -0.000000 -0.003241 -0.000000 -0.015918 0.044925 -0.015788 0.000471 0.015316 12.931978 9.471650 -0.000000 2.104533 23.507101 -0.000000 5.817183 0.002589 83 N 2.329250 10.055849 0.000000 -0.224694 32.598136 0.53289223E+03 0.12973757E+05 8.612938 7.573138 -0.084634 2.015188 0.994515 27.683165 76.876854 0.623356 0.403593 -1.089798 0.000000 -0.168298 -0.000000 0.168298 0.000000 0.020100 0.000000 0.167202 0.183738 -0.114224 0.036592 0.077632 9.396681 7.136059 -0.000000 2.267838 11.537734 -0.000000 9.516250 0.032320 84 N 2.329250 2.958984 0.000000 -0.193831 35.446000 0.47686133E+03 0.11253217E+05 9.028045 7.087458 0.063776 2.074790 0.996114 26.572520 71.846815 0.657054 0.395021 -1.099402 0.000000 0.159050 0.000000 0.159050 0.000000 0.014191 -0.000000 0.170075 0.155883 -0.111018 0.040881 0.070137 10.538655 11.115519 0.000000 3.180302 14.010399 0.000000 6.490046 0.030979 85 N 6.987750 1.686151 0.000000 -0.224697 32.598309 0.53289581E+03 0.12973866E+05 8.612967 7.573163 -0.084629 2.015187 0.994515 27.683268 76.877219 0.623355 0.403593 -1.089798 0.000000 0.168299 0.000000 0.168299 -0.000000 0.020099 -0.000000 0.167204 0.183739 -0.114225 0.036593 0.077633 9.396715 7.136081 0.000000 2.267845 11.537783 0.000000 9.516280 0.032325 86 N 6.987750 8.783016 0.000000 -0.193833 35.446186 0.47686422E+03 0.11253303E+05 9.028074 7.087478 0.063783 2.074790 0.996114 26.572611 71.847124 0.657054 0.395021 -1.099402 0.000000 -0.159052 -0.000000 0.159052 0.000000 0.014191 -0.000000 0.170076 0.155885 -0.111019 0.040882 0.070137 10.538692 11.115555 -0.000000 3.180313 14.010457 -0.000000 6.490065 0.030972 87 O 3.804326 0.612698 11.714213 -0.577735 38.362005 0.58316642E+03 0.14356553E+05 9.104240 7.549964 0.060069 2.062638 0.995380 28.418493 76.454808 0.678766 0.366546 -1.129163 0.022968 -0.012642 -0.017497 0.031520 -0.011380 -0.054008 -0.009310 -0.021202 -0.075374 -0.069484 0.024849 0.044635 10.388417 11.422283 -2.642393 -3.025342 10.107472 3.609375 9.635497 0.040331 88 O 5.518862 10.929571 11.653127 -0.570382 44.900978 0.65092548E+03 0.16432667E+05 10.126558 7.986191 -0.113390 2.018058 0.992291 28.291072 76.488356 0.660313 0.367434 -1.131122 -0.021552 0.020896 -0.001523 0.030057 0.000892 0.002351 -0.054780 0.034381 -0.085579 -0.072038 0.031445 0.040593 12.033920 17.296176 -1.213518 5.275713 8.259059 -0.616670 10.546525 0.048475 89 O 0.809076 0.612698 1.536710 -0.577734 38.361981 0.58316597E+03 0.14356539E+05 9.104236 7.549961 0.060070 2.062638 0.995380 28.418483 76.454771 0.678766 0.366546 -1.129163 -0.022968 -0.012642 0.017497 0.031520 0.011380 -0.054008 0.009310 -0.021202 -0.075375 -0.069484 0.024849 0.044635 10.388413 11.422277 2.642392 -3.025340 10.107468 -3.609373 9.635493 0.040331 90 O 8.411540 10.929571 1.597796 -0.570381 44.900952 0.65092505E+03 0.16432653E+05 10.126554 7.986189 -0.113391 2.018058 0.992291 28.291063 76.488323 0.660313 0.367434 -1.131122 0.021551 0.020896 0.001523 0.030057 -0.000892 0.002351 0.054780 0.034381 -0.085579 -0.072038 0.031445 0.040593 12.033915 17.296169 1.213517 5.275710 8.259056 0.616669 10.546521 0.048475 91 O 5.467576 11.129302 1.536710 -0.577738 38.362204 0.58317016E+03 0.14356668E+05 9.104268 7.549987 0.060079 2.062639 0.995381 28.418589 76.455120 0.678765 0.366546 -1.129163 -0.022968 0.012641 0.017498 0.031520 -0.011380 -0.054008 -0.009310 -0.021202 -0.075376 -0.069484 0.024849 0.044635 10.388452 11.422321 -2.642400 -3.025354 10.107502 3.609389 9.635532 0.040330 92 O 3.753040 0.812429 1.597796 -0.570381 44.900661 0.65092005E+03 0.16432494E+05 10.126510 7.986157 -0.113400 2.018057 0.992291 28.290959 76.487952 0.660315 0.367434 -1.131122 0.021551 -0.020896 0.001523 0.030057 0.000891 0.002351 -0.054780 0.034381 -0.085578 -0.072037 0.031445 0.040592 12.033858 17.296086 -1.213516 5.275678 8.259021 -0.616669 10.546467 0.048477 93 O 8.462826 11.129302 11.714213 -0.577738 38.362205 0.58317016E+03 0.14356668E+05 9.104268 7.549986 0.060080 2.062639 0.995381 28.418591 76.455122 0.678765 0.366546 -1.129163 0.022968 0.012641 -0.017498 0.031520 0.011380 -0.054008 0.009310 -0.021202 -0.075376 -0.069484 0.024849 0.044635 10.388451 11.422321 2.642400 -3.025354 10.107502 -3.609388 9.635531 0.040330 94 O 0.860362 0.812429 11.653127 -0.570380 44.900672 0.65092023E+03 0.16432500E+05 10.126510 7.986157 -0.113398 2.018058 0.992291 28.290964 76.487964 0.660315 0.367434 -1.131122 -0.021551 -0.020896 -0.001522 0.030057 -0.000892 0.002351 0.054780 0.034381 -0.085579 -0.072038 0.031445 0.040593 12.033859 17.296088 1.213516 5.275678 8.259021 0.616669 10.546467 0.048477 95 O 2.306701 8.885171 6.625462 -0.256092 29.317884 0.31646238E+03 0.66629710E+04 7.660383 5.421945 0.261371 2.190453 0.998871 23.155087 56.944273 0.835104 0.348353 -1.147699 -0.000000 0.149647 0.000000 0.149647 -0.000000 0.114855 -0.000000 0.037845 0.296802 -0.097649 -0.068390 0.166038 9.881469 7.014576 0.000001 5.698129 5.735825 0.000002 16.894006 0.001228 96 O 6.965201 2.856829 6.625462 -0.256092 29.317880 0.31646234E+03 0.66629698E+04 7.660382 5.421944 0.261372 2.190453 0.998871 23.155088 56.944271 0.835105 0.348353 -1.147699 -0.000000 -0.149647 0.000000 0.149647 -0.000000 0.114855 -0.000000 0.037845 0.296803 -0.097649 -0.068390 0.166039 9.881466 7.014573 -0.000001 5.698126 5.735824 -0.000002 16.894001 0.001228 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 9.956283 The total net atomic charge of the unit cell is -0.000006 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= 45790 The rms potential error without charges in kcal/mol is= 3.11261 The rms potential error with partial charges in kcal/mol is= 0.74665 The RRMSE value at monopole order= 0.23988 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.74395 The RRMSE value at monopole order with cloud penetration is= 0.23901 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30761 The RRMSE value at dipole order= 0.09883 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30538 The RRMSE value at dipole order with cloud penetration= 0.09811 ****************************************************** 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.