244 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.107000 0.000000 0.000000 }, { 0.000000 17.275000 0.000000 }, { 0.000000 -8.637500 14.960589 }] Mn 12.642129 0.000000 9.973626 0.878173 Mn 8.518371 0.000000 9.973626 0.878253 Mn 1.464871 8.637500 4.986963 0.878493 Mn 5.588629 8.637500 4.986963 0.877105 H 8.681448 -3.813456 8.541000 0.130326 H 8.342880 10.386594 5.509985 0.090915 H 4.978360 8.711783 8.395883 0.133147 H 4.756880 9.525435 10.550207 0.104800 H 6.280436 -6.237139 11.407449 0.105904 H 7.959169 -5.357841 10.090917 0.123688 H 8.681448 0.665951 13.992639 0.130314 H 8.342880 8.215990 3.210542 0.090910 H 4.978360 11.552656 3.218023 0.133150 H 4.756880 13.011530 1.436217 0.104807 H 6.280436 4.360210 14.658385 0.105915 H 7.959169 2.780411 14.555157 0.123680 H 8.681448 3.147505 7.387539 0.130294 H 8.342880 7.309916 6.240062 0.090842 H 4.978360 5.648061 3.346684 0.133153 H 4.756880 3.375535 2.974165 0.104824 H 6.280436 1.876929 3.855344 0.105921 H 7.959169 2.577430 5.275104 0.123694 H 12.479052 3.813456 8.541000 0.130328 H 12.817620 6.888406 5.509985 0.090918 H 2.075140 8.563218 8.395883 0.133161 H 2.296620 7.749565 10.550207 0.104829 H 0.773064 6.237139 11.407449 0.105922 H 13.201331 5.357841 10.090917 0.123701 H 12.479052 -0.665951 13.992639 0.130315 H 12.817620 9.059010 3.210542 0.090913 H 2.075140 5.722344 3.218023 0.133163 H 2.296620 4.263470 1.436217 0.104838 H 0.773064 -4.360210 14.658385 0.105934 H 13.201331 -2.780411 14.555157 0.123693 H 12.479052 -3.147505 7.387539 0.130297 H 12.817620 9.965084 6.240062 0.090844 H 2.075140 11.626939 3.346684 0.133164 H 2.296620 13.899465 2.974165 0.104850 H 0.773064 -1.876929 3.855344 0.105936 H 13.201331 -2.577430 5.275104 0.123706 H 5.425552 12.450956 6.419589 0.130326 H 5.764120 -1.749094 9.450604 0.090914 H 9.128640 -0.074282 6.564706 0.133157 H 9.350120 -0.887935 4.410382 0.104813 H 7.826564 14.874639 3.553140 0.105921 H 6.147831 13.995341 4.869672 0.123702 H 5.425552 7.971549 0.967950 0.130316 H 5.764120 0.421510 11.750047 0.090910 H 9.128640 -2.915156 11.742566 0.133160 H 9.350120 -4.374030 13.524372 0.104820 H 7.826564 4.277290 0.302204 0.105931 H 6.147831 5.857089 0.405432 0.123694 H 5.425552 5.489995 7.573050 0.130295 H 5.764120 1.327584 8.720527 0.090841 H 9.128640 2.989439 11.613905 0.133163 H 9.350120 5.261965 11.986424 0.104838 H 7.826564 6.760571 11.105245 0.105940 H 6.147831 6.060070 9.685485 0.123707 H 1.627948 4.824044 6.419589 0.130328 H 1.289380 1.749094 9.450604 0.090899 H 12.031860 0.074283 6.564706 0.133149 H 11.810380 0.887935 4.410382 0.104802 H 13.333936 2.400361 3.553140 0.105917 H 0.905669 3.279659 4.869672 0.123693 H 1.627948 9.303451 0.967950 0.130316 H 1.289380 -0.421510 11.750047 0.090895 H 12.031860 2.915156 11.742566 0.133152 H 11.810380 4.374030 13.524372 0.104810 H 13.333936 12.997710 0.302204 0.105926 H 0.905669 11.417911 0.405432 0.123684 H 1.627948 11.785005 7.573050 0.130298 H 1.289380 -1.327584 8.720527 0.090825 H 12.031860 -2.989439 11.613905 0.133153 H 11.810380 -5.261965 11.986424 0.104824 H 13.333936 10.514429 11.105245 0.105932 H 0.905669 11.214930 9.685485 0.123698 H 10.580250 10.784783 6.226597 0.121276 H 10.580250 8.637500 2.507395 0.121478 H 10.580250 6.490217 6.226597 0.121274 H 3.526750 -2.147282 8.733992 0.121276 H 3.526750 0.000000 12.453194 0.121481 H 3.526750 2.147283 8.733992 0.121275 C 9.445060 -4.083205 8.083057 -0.224756 C 9.463258 11.988850 7.397712 0.208763 C 7.922491 10.363963 6.339101 0.104312 C 6.565821 9.872662 7.931805 0.147571 C 5.562390 9.358731 8.723519 -0.151911 C 5.449534 9.831203 10.008634 -0.109281 C 6.360846 10.766644 10.521782 -0.096518 C 7.363854 11.288349 9.752808 -0.184500 C 7.451317 10.837126 8.445552 0.090729 C 9.445060 0.404235 14.455220 -0.224880 C 9.463258 9.049681 0.879084 0.208806 C 7.922491 8.945341 2.815583 0.104435 C 6.565821 10.570313 2.444710 0.147548 C 5.562390 11.512924 2.493930 -0.151897 C 5.449534 12.389630 1.442201 -0.109267 C 6.360846 12.366309 0.375511 -0.096503 C 7.363854 11.439505 0.308188 -0.184520 C 7.451317 10.532999 1.352587 0.090742 C 9.445060 3.678970 7.382901 -0.225006 C 9.463258 4.873969 6.683793 0.208817 C 7.922491 6.603196 5.805905 0.104708 C 6.565821 5.469524 4.584074 0.147526 C 5.562390 5.040845 3.743139 -0.151840 C 5.449534 3.691667 3.509754 -0.109238 C 6.360846 2.779548 4.063296 -0.096440 C 7.363854 3.184646 4.899593 -0.184448 C 7.451317 4.542375 5.162450 0.090742 C 11.715440 4.083205 8.083057 -0.224716 C 11.697242 5.286150 7.397712 0.208731 C 13.238009 6.911036 6.339101 0.104304 C 0.487679 7.402337 7.931805 0.147630 C 1.491110 7.916269 8.723519 -0.151936 C 1.603966 7.443797 10.008634 -0.109248 C 0.692654 6.508356 10.521782 -0.096505 C 13.796646 5.986651 9.752808 -0.184484 C 13.709183 6.437874 8.445552 0.090758 C 11.715440 -0.404235 14.455220 -0.224836 C 11.697242 8.225318 0.879084 0.208774 C 13.238009 8.329659 2.815583 0.104427 C 0.487679 6.704687 2.444710 0.147608 C 1.491110 5.762076 2.493930 -0.151921 C 1.603966 4.885370 1.442201 -0.109234 C 0.692654 4.908691 0.375511 -0.096488 C 13.796646 5.835495 0.308188 -0.184501 C 13.709183 6.742001 1.352587 0.090770 C 11.715440 -3.678970 7.382901 -0.224963 C 11.697242 12.401031 6.683793 0.208788 C 13.238009 10.671804 5.805905 0.104700 C 0.487679 11.805476 4.584074 0.147585 C 1.491110 12.234155 3.743139 -0.151866 C 1.603966 13.583332 3.509754 -0.109205 C 0.692654 14.495452 4.063296 -0.096428 C 13.796646 14.090354 4.899593 -0.184435 C 13.709183 12.732625 5.162450 0.090771 C 4.661940 12.720705 6.877532 -0.224714 C 4.643742 -3.351350 7.562877 0.208743 C 6.184509 -1.726464 8.621488 0.104315 C 7.541179 -1.235162 7.028784 0.147623 C 8.544610 -0.721231 6.237070 -0.151933 C 8.657466 -1.193703 4.951955 -0.109249 C 7.746154 -2.129144 4.438807 -0.096496 C 6.743146 -2.650849 5.207781 -0.184484 C 6.655683 -2.199626 6.515037 0.090752 C 4.661940 8.233265 0.505369 -0.224835 C 4.643742 -0.412181 14.081505 0.208788 C 6.184509 -0.307840 12.145006 0.104435 C 7.541179 -1.932813 12.515879 0.147601 C 8.544610 -2.875424 12.466659 -0.151919 C 8.657466 -3.752130 13.518388 -0.109235 C 7.746154 -3.728809 14.585078 -0.096482 C 6.743146 -2.802005 14.652401 -0.184503 C 6.655683 -1.895499 13.608002 0.090765 C 4.661940 4.958530 7.577688 -0.224963 C 4.643742 3.763531 8.276796 0.208798 C 6.184509 2.034304 9.154684 0.104711 C 7.541179 3.167976 10.376515 0.147580 C 8.544610 3.596655 11.217450 -0.151861 C 8.657466 4.945832 11.450835 -0.109206 C 7.746154 5.857953 10.897293 -0.096420 C 6.743146 5.452854 10.060996 -0.184431 C 6.655683 4.095125 9.798139 0.090765 C 2.391560 4.554295 6.877532 -0.224731 C 2.409758 3.351350 7.562877 0.208752 C 0.868991 1.726463 8.621488 0.104307 C 13.619321 1.235163 7.028784 0.147608 C 12.615890 0.721231 6.237070 -0.151936 C 12.503034 1.193703 4.951955 -0.109264 C 13.414346 2.129144 4.438807 -0.096518 C 0.310354 2.650849 5.207781 -0.184509 C 0.397817 2.199626 6.515037 0.090741 C 2.391560 9.041735 0.505369 -0.224851 C 2.409758 0.412182 14.081505 0.208797 C 0.868991 0.307841 12.145006 0.104428 C 13.619321 1.932813 12.515879 0.147586 C 12.615890 2.875424 12.466659 -0.151924 C 12.503034 3.752130 13.518388 -0.109251 C 13.414346 3.728809 14.585078 -0.096501 C 0.310354 2.802005 14.652401 -0.184526 C 0.397817 1.895499 13.608002 0.090754 C 2.391560 12.316470 7.577688 -0.224980 C 2.409758 -3.763531 8.276796 0.208808 C 0.868991 -2.034304 9.154684 0.104703 C 13.619321 -3.167976 10.376515 0.147563 C 12.615890 -3.596655 11.217450 -0.151868 C 12.503034 -4.945832 11.450835 -0.109223 C 13.414346 -5.857953 10.897293 -0.096441 C 0.310354 -5.452854 10.060996 -0.184460 C 0.397817 -4.095125 9.798139 0.090754 C 10.580250 -1.986625 8.826748 0.575012 C 10.580250 -3.283546 8.077970 0.007267 C 10.580250 11.590661 6.691871 -0.333514 C 10.580250 -0.000000 12.267683 0.575122 C 10.580250 -0.000000 13.765238 0.007309 C 10.580250 8.637500 1.576846 -0.333341 C 10.580250 1.986625 8.826748 0.575013 C 10.580250 3.283546 8.077970 0.007269 C 10.580250 5.684339 6.691871 -0.333512 C 3.526750 10.624125 6.133841 0.575044 C 3.526750 11.921046 6.882619 0.007315 C 3.526750 -2.953161 8.268718 -0.333442 C 3.526750 8.637500 2.692906 0.575146 C 3.526750 8.637500 1.195351 0.007344 C 3.526750 -0.000000 13.383743 -0.333288 C 3.526750 6.650875 6.133841 0.575043 C 3.526750 5.353954 6.882619 0.007314 C 3.526750 2.953161 8.268718 -0.333444 N 8.317769 11.135033 7.394271 -0.051519 N 6.894373 9.586416 6.601809 -0.339698 N 8.317769 9.473610 1.620232 -0.051458 N 6.894373 9.561626 3.357605 -0.339538 N 8.317769 5.303857 5.946086 -0.051395 N 6.894373 6.764458 5.001175 -0.339499 N 12.842731 6.139967 7.394271 -0.051481 N 0.159127 7.688584 6.601809 -0.339924 N 12.842731 7.801390 1.620232 -0.051420 N 0.159127 7.713374 3.357605 -0.339766 N 12.842731 11.971143 5.946086 -0.051356 N 0.159127 10.510542 5.001175 -0.339725 N 5.789231 -2.497533 7.566318 -0.051490 N 7.212627 -0.948916 8.358780 -0.339882 N 5.789231 -0.836110 13.340357 -0.051428 N 7.212627 -0.924126 11.602984 -0.339724 N 5.789231 3.333643 9.014503 -0.051366 N 7.212627 1.873042 9.959414 -0.339685 N 1.264269 2.497533 7.566318 -0.051506 N 13.947873 0.948916 8.358780 -0.339866 N 1.264269 0.836110 13.340357 -0.051445 N 13.947873 0.924126 11.602984 -0.339708 N 1.264269 -3.333643 9.014503 -0.051382 N 13.947873 -1.873042 9.959414 -0.339668 O 11.537692 -1.200008 8.601291 -0.560096 O 11.537692 -0.588559 11.699181 -0.560096 O 11.537692 1.788567 9.620706 -0.560107 O 9.622808 1.200008 8.601291 -0.560111 O 9.622808 0.588559 11.699181 -0.560113 O 9.622808 -1.788567 9.620706 -0.560122 O 2.569308 9.837508 6.359298 -0.560150 O 2.569308 9.226059 3.261408 -0.560148 O 2.569308 6.848933 5.339883 -0.560160 O 4.484192 7.437492 6.359298 -0.559994 O 4.484192 8.048941 3.261408 -0.559994 O 4.484192 10.426067 5.339883 -0.560005 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 12.642129 0.000000 9.973626 0.878173 122.880328 0.25041838E+04 0.86766244E+05 21.412335 17.371885 0.481783 1.907811 0.999034 57.492169 170.467763 0.391167 0.451917 -1.096012 -0.088852 0.000004 -0.000026 0.088853 0.000149 -0.000055 0.000033 -0.094977 0.094115 -0.063174 0.031369 0.031805 26.760950 25.672283 0.002804 -0.003336 27.306254 -0.002359 27.304312 4.603585 2 Mn 8.518371 0.000000 9.973626 0.878253 122.881071 0.25041889E+04 0.86766064E+05 21.412005 17.371584 0.481877 1.907846 0.999033 57.491617 170.463212 0.391183 0.451901 -1.096028 0.088856 -0.000004 -0.000026 0.088856 0.000149 0.000056 -0.000036 -0.094940 0.094076 -0.063150 0.031356 0.031794 26.760605 25.671965 0.002777 0.003357 27.305908 0.002355 27.303943 4.603393 3 Mn 1.464871 8.637500 4.986963 0.878493 122.880361 0.25041423E+04 0.86762901E+05 21.410855 17.370609 0.482145 1.907960 0.999032 57.487559 170.442295 0.391227 0.451858 -1.096068 0.088882 -0.000003 0.000027 0.088882 0.000150 -0.000053 0.000032 -0.094913 0.094043 -0.063131 0.031345 0.031785 26.759286 25.671014 0.002808 -0.003422 27.304357 -0.002375 27.302488 4.603663 4 Mn 5.588629 8.637500 4.986963 0.877105 122.877632 0.25042275E+04 0.86773278E+05 21.416987 17.375840 0.480134 1.907214 0.999040 57.506085 170.547439 0.390971 0.452115 -1.095828 -0.088879 0.000004 0.000028 0.088879 0.000147 0.000052 -0.000033 -0.095121 0.094267 -0.063272 0.031420 0.031852 26.766483 25.678506 0.002802 0.003444 27.311419 0.002369 27.309524 4.602489 5 H 8.681448 -3.813456 8.541000 0.130326 0.947963 0.70345726E+01 0.68313618E+02 1.717110 1.646429 -1.393699 2.229510 0.992309 3.833574 11.442580 0.436473 1.445039 -0.673237 -0.028880 0.013409 0.017194 0.036187 -0.000900 -0.008005 0.002723 0.013888 -0.020632 -0.010707 -0.003014 0.013721 1.763544 2.058704 -0.106853 -0.308620 1.689108 0.172666 1.542821 -0.000477 6 H 8.342880 10.386594 5.509985 0.090915 1.228739 0.90772277E+01 0.92215226E+02 1.901967 1.766928 -1.265873 2.264633 0.995689 3.790306 10.887521 0.467456 1.289780 -0.705681 0.017754 0.002270 -0.046925 0.050222 0.009044 -0.011419 0.001005 0.001326 0.021434 -0.016160 0.000592 0.015568 1.948540 1.806200 0.076348 -0.364781 1.537896 0.153002 2.501524 -0.001618 7 H 4.978360 8.711783 8.395883 0.133147 0.939974 0.64203718E+01 0.60399446E+02 1.659482 1.536254 -1.015048 2.407398 0.997879 3.495157 9.972934 0.472320 1.378469 -0.687332 -0.024214 -0.023357 -0.012390 0.035852 0.010373 -0.007328 -0.000085 0.007732 0.004321 -0.013094 -0.000470 0.013564 1.753330 1.811838 0.502684 0.211481 1.968329 0.257598 1.479823 -0.000305 8 H 4.756880 9.525435 10.550207 0.104800 1.128829 0.80695632E+01 0.77860513E+02 1.668326 1.568908 -0.762920 2.506952 0.999682 3.219462 8.384323 0.554961 1.143869 -0.743446 -0.029660 -0.010211 0.020415 0.037427 0.014436 -0.006277 0.009304 0.008950 0.026740 -0.023456 0.010570 0.012885 1.692589 1.909085 0.289053 -0.378081 1.522758 -0.144789 1.645925 -0.000051 9 H 6.280436 -6.237139 11.407449 0.105904 1.214539 0.87798245E+01 0.86867265E+02 1.782418 1.660809 -0.779613 2.503338 0.999551 3.323300 8.879795 0.525474 1.178107 -0.735027 -0.004153 0.011529 0.036831 0.038817 0.014697 -0.009018 0.006395 0.007867 0.029435 -0.023502 0.008338 0.015164 1.820330 1.426546 0.038624 -0.091954 1.590963 0.388771 2.443481 -0.000089 10 H 7.959169 -5.357841 10.090917 0.123688 1.064612 0.76103315E+01 0.74270995E+02 1.765674 1.646720 -1.029107 2.396949 0.997468 3.536103 10.083882 0.469703 1.336187 -0.696734 0.021025 0.025557 0.016576 0.037013 0.012005 -0.001046 0.007125 0.001563 0.014552 -0.016173 0.003837 0.012336 1.826292 1.841075 0.552574 0.181426 1.983720 0.312385 1.654081 -0.000193 11 H 8.681448 0.665951 13.992639 0.130314 0.948135 0.70362476E+01 0.68333876E+02 1.717294 1.646605 -1.393804 2.229433 0.992309 3.833941 11.443968 0.436457 1.445005 -0.673242 -0.028874 0.008185 -0.020206 0.036180 -0.006487 0.004778 0.000100 0.018781 -0.005961 -0.010714 -0.003008 0.013722 1.763728 2.058958 -0.213918 0.246822 1.430011 -0.022980 1.802215 -0.000493 12 H 8.342880 8.215990 3.210542 0.090910 1.228843 0.90768748E+01 0.92200959E+02 1.901265 1.766263 -1.265671 2.264698 0.995696 3.788836 10.878896 0.467844 1.288860 -0.705882 0.017750 -0.041745 0.021517 0.050206 -0.014362 -0.002094 -0.005451 -0.006354 -0.001567 -0.016111 0.000573 0.015538 1.947827 1.805451 -0.354049 0.116373 2.127419 -0.493609 1.910610 -0.001616 13 H 4.978360 11.552656 3.218023 0.133150 0.939968 0.64203474E+01 0.60398958E+02 1.659448 1.536234 -1.015034 2.407406 0.997880 3.495091 9.972616 0.472333 1.378438 -0.687338 -0.024209 0.000959 0.026429 0.035853 -0.011536 -0.005321 -0.002560 0.003132 -0.009441 -0.013093 -0.000471 0.013564 1.753267 1.811714 -0.068159 -0.541025 1.378827 0.082689 2.069260 -0.000304 14 H 4.756880 13.011530 1.436217 0.104807 1.128757 0.80689695E+01 0.77853180E+02 1.668239 1.568842 -0.762873 2.506984 0.999682 3.219328 8.383827 0.554979 1.143857 -0.743450 -0.029659 0.022789 -0.001365 0.037428 -0.012653 -0.009363 -0.012379 0.003621 0.010758 -0.023455 0.010569 0.012885 1.692486 1.908946 -0.471898 -0.061290 1.740412 0.019060 1.428101 -0.000052 15 H 6.280436 4.360210 14.658385 0.105915 1.214459 0.87792175E+01 0.86860191E+02 1.782380 1.660785 -0.779493 2.503407 0.999552 3.323206 8.879634 0.525459 1.178155 -0.735016 -0.004153 0.026139 -0.028401 0.038821 -0.015159 -0.008221 -0.011278 -0.000591 0.004079 -0.023506 0.008339 0.015167 1.820286 1.426521 -0.098929 0.012497 1.893579 -0.563497 2.140758 -0.000090 16 H 7.959169 2.780411 14.555157 0.123680 1.064828 0.76119030E+01 0.74288464E+02 1.765728 1.646737 -1.029341 2.396824 0.997466 3.536246 10.083680 0.469777 1.335938 -0.696782 0.021019 0.001579 -0.030421 0.037010 -0.006910 -0.009875 -0.007052 0.001673 0.014965 -0.016177 0.003836 0.012341 1.826378 1.841193 -0.119206 -0.569366 1.465980 -0.013413 2.171963 -0.000203 17 H 8.681448 3.147505 7.387539 0.130294 0.948230 0.70369706E+01 0.68342616E+02 1.717405 1.646679 -1.393868 2.229379 0.992308 3.834202 11.444871 0.436452 1.444986 -0.673245 -0.028871 -0.021598 0.003016 0.036181 0.007391 0.003240 -0.002835 0.014058 -0.020145 -0.010733 -0.003000 0.013733 1.763884 2.059176 0.320837 0.061808 1.729253 -0.149703 1.503222 -0.000499 18 H 8.342880 7.309916 6.240062 0.090842 1.231673 0.91043700E+01 0.92574538E+02 1.906042 1.770332 -1.268970 2.263124 0.995643 3.796983 10.917216 0.466631 1.290895 -0.705418 0.017662 0.039450 0.025321 0.050094 0.005222 0.013234 0.004331 -0.008183 -0.006646 -0.015866 0.000669 0.015198 1.952893 1.810016 0.278792 0.249483 2.399146 0.342062 1.649518 -0.001657 19 H 4.978360 5.648061 3.346684 0.133153 0.939956 0.64202015E+01 0.60397426E+02 1.659460 1.536234 -1.015035 2.407412 0.997879 3.495072 9.972647 0.472323 1.378470 -0.687332 -0.024213 0.022406 -0.014040 0.035853 0.001160 0.012647 0.002647 0.003284 -0.008991 -0.013088 -0.000473 0.013561 1.753289 1.811758 -0.434477 0.329555 1.825046 -0.340305 1.623064 -0.000299 20 H 4.756880 3.375535 2.974165 0.104824 1.128469 0.80663813E+01 0.77821434E+02 1.667899 1.568546 -0.762790 2.507031 0.999683 3.218978 8.382364 0.555058 1.143792 -0.743465 -0.029664 -0.012581 -0.019047 0.037430 -0.001779 0.015634 0.003080 -0.012482 -0.037582 -0.023449 0.010567 0.012882 1.692137 1.908537 0.182798 0.439181 1.489373 0.125660 1.678502 -0.000052 21 H 6.280436 1.876929 3.855344 0.105921 1.215481 0.87888197E+01 0.86986370E+02 1.784080 1.662245 -0.779621 2.503360 0.999552 3.324534 8.887247 0.524922 1.178938 -0.734831 -0.004152 -0.037664 -0.008440 0.038821 0.000449 0.017261 0.004898 -0.011674 -0.029151 -0.023533 0.008351 0.015182 1.822081 1.427707 0.060396 0.079547 2.569913 0.175006 1.468624 -0.000093 22 H 7.959169 2.577430 5.275104 0.123694 1.064808 0.76118955E+01 0.74289048E+02 1.765763 1.646786 -1.029566 2.396727 0.997464 3.536326 10.084252 0.469744 1.336019 -0.696765 0.021015 -0.027138 0.013846 0.037011 -0.005097 0.010907 -0.000077 -0.010685 -0.022028 -0.016159 0.003825 0.012333 1.826402 1.841240 -0.433452 0.387915 2.007091 -0.298961 1.630874 -0.000208 23 H 12.479052 3.813456 8.541000 0.130328 0.947930 0.70342616E+01 0.68309837E+02 1.717074 1.646396 -1.393679 2.229528 0.992310 3.833474 11.442214 0.436475 1.445045 -0.673237 0.028880 -0.013412 0.017194 0.036188 -0.000902 0.008004 -0.002721 0.013887 -0.020620 -0.010703 -0.003017 0.013719 1.763505 2.058653 -0.106850 0.308609 1.689072 -0.172662 1.542791 -0.000481 24 H 12.817620 6.888406 5.509985 0.090918 1.228982 0.90795322E+01 0.92244985E+02 1.902231 1.767159 -1.266149 2.264480 0.995684 3.790865 10.889692 0.467421 1.289790 -0.705676 -0.017762 -0.002278 -0.046927 0.050227 0.009059 0.011423 -0.001005 0.001334 0.021465 -0.016177 0.000595 0.015581 1.948817 1.806446 0.076371 0.364844 1.538095 -0.153043 2.501910 -0.001640 25 H 2.075140 8.563218 8.395883 0.133161 0.939971 0.64203901E+01 0.60399856E+02 1.659497 1.536270 -1.015081 2.407382 0.997879 3.495199 9.973178 0.472309 1.378495 -0.687326 0.024220 0.023358 -0.012382 0.035854 0.010379 0.007329 0.000083 0.007730 0.004310 -0.013098 -0.000469 0.013567 1.753344 1.811853 0.502685 -0.211477 1.968346 -0.257595 1.479835 -0.000304 26 H 2.296620 7.749565 10.550207 0.104829 1.128744 0.80687924E+01 0.77851155E+02 1.668236 1.568828 -0.762865 2.506990 0.999682 3.219319 8.383826 0.554979 1.143861 -0.743448 0.029662 0.010213 0.020415 0.037429 0.014435 0.006277 -0.009302 0.008950 0.026741 -0.023454 0.010570 0.012884 1.692497 1.908974 0.289026 0.378054 1.522677 0.144778 1.645841 -0.000060 27 H 0.773064 6.237139 11.407449 0.105922 1.214451 0.87789996E+01 0.86856882E+02 1.782317 1.660719 -0.779566 2.503369 0.999552 3.323151 8.879223 0.525494 1.178091 -0.735031 0.004152 -0.011532 0.036833 0.038819 0.014696 0.009017 -0.006394 0.007864 0.029438 -0.023501 0.008338 0.015163 1.820226 1.426473 0.038619 0.091947 1.590877 -0.388739 2.443327 -0.000126 28 H 13.201331 5.357841 10.090917 0.123701 1.064561 0.76098596E+01 0.74265149E+02 1.765613 1.646665 -1.029055 2.396983 0.997469 3.535972 10.083385 0.469713 1.336180 -0.696735 -0.021024 -0.025560 0.016578 0.037016 0.012006 0.001046 -0.007125 0.001565 0.014548 -0.016174 0.003837 0.012337 1.826228 1.841006 0.552544 -0.181422 1.983649 -0.312374 1.654029 -0.000203 29 H 12.479052 -0.665951 13.992639 0.130315 0.948103 0.70359381E+01 0.68330104E+02 1.717257 1.646572 -1.393789 2.229449 0.992309 3.833842 11.443600 0.436461 1.445010 -0.673242 0.028875 -0.008185 -0.020209 0.036182 -0.006485 -0.004779 -0.000099 0.018774 -0.005968 -0.010709 -0.003011 0.013720 1.763688 2.058905 -0.213909 -0.246814 1.429983 0.022980 1.802176 -0.000497 30 H 12.817620 9.059010 3.210542 0.090913 1.229087 0.90791757E+01 0.92230525E+02 1.901517 1.766484 -1.265947 2.264546 0.995691 3.789379 10.880955 0.467815 1.288855 -0.705880 -0.017758 0.041751 0.021511 0.050211 -0.014373 0.002105 0.005460 -0.006361 -0.001580 -0.016128 0.000576 0.015551 1.948091 1.805685 -0.354111 -0.116385 2.127709 0.493705 1.910878 -0.001635 31 H 2.075140 5.722344 3.218023 0.133163 0.939979 0.64204867E+01 0.60400734E+02 1.659472 1.536257 -1.015082 2.407383 0.997879 3.495165 9.972940 0.472325 1.378451 -0.687335 0.024215 -0.000966 0.026427 0.035856 -0.011539 0.005325 0.002559 0.003137 -0.009432 -0.013098 -0.000470 0.013568 1.753291 1.811741 -0.068164 0.541030 1.378849 -0.082694 2.069284 -0.000302 32 H 2.296620 4.263470 1.436217 0.104838 1.128660 0.80680709E+01 0.77842137E+02 1.668123 1.568738 -0.762823 2.507019 0.999683 3.219162 8.383195 0.555007 1.143832 -0.743456 0.029661 -0.022790 -0.001364 0.037431 -0.012653 0.009361 0.012379 0.003619 0.010755 -0.023453 0.010568 0.012885 1.692367 1.908801 -0.471850 0.061277 1.740291 -0.019054 1.428008 -0.000061 33 H 0.773064 -4.360210 14.658385 0.105934 1.214313 0.87778431E+01 0.86842524E+02 1.782175 1.660606 -0.779453 2.503435 0.999553 3.322984 8.878609 0.525514 1.178086 -0.735032 0.004153 -0.026138 -0.028405 0.038824 -0.015158 0.008219 0.011278 -0.000592 0.004083 -0.023504 0.008338 0.015166 1.820073 1.426375 -0.098911 -0.012497 1.893355 0.563400 2.140487 -0.000126 34 H 13.201331 -2.780411 14.555157 0.123693 1.064776 0.76114292E+01 0.74282729E+02 1.765680 1.646692 -1.029296 2.396856 0.997467 3.536129 10.083291 0.469780 1.335949 -0.696780 -0.021019 -0.001580 -0.030426 0.037014 -0.006911 0.009875 0.007052 0.001677 0.014964 -0.016178 0.003836 0.012342 1.826328 1.841135 -0.119195 0.569344 1.465942 0.013418 2.171906 -0.000212 35 H 12.479052 -3.147505 7.387539 0.130297 0.948194 0.70366317E+01 0.68338501E+02 1.717366 1.646644 -1.393848 2.229398 0.992308 3.834094 11.444479 0.436455 1.444994 -0.673244 0.028872 0.021600 0.003018 0.036183 0.007391 -0.003238 0.002832 0.014055 -0.020140 -0.010728 -0.003003 0.013731 1.763841 2.059122 0.320825 -0.061805 1.729214 0.149697 1.503189 -0.000501 36 H 12.817620 9.965084 6.240062 0.090844 1.231921 0.91067219E+01 0.92604886E+02 1.906308 1.770565 -1.269249 2.262969 0.995639 3.797543 10.919380 0.466597 1.290901 -0.705414 -0.017670 -0.039448 0.025329 0.050099 0.005218 -0.013248 -0.004339 -0.008190 -0.006658 -0.015883 0.000673 0.015210 1.953173 1.810264 0.278835 -0.249535 2.399523 -0.342123 1.649731 -0.001676 37 H 2.075140 11.626939 3.346684 0.133164 0.939973 0.64203760E+01 0.60399535E+02 1.659480 1.536254 -1.015079 2.407391 0.997879 3.495149 9.972937 0.472320 1.378469 -0.687331 0.024220 -0.022401 -0.014046 0.035856 0.001158 -0.012652 -0.002643 0.003285 -0.008994 -0.013093 -0.000472 0.013565 1.753309 1.811778 -0.434477 -0.329559 1.825063 0.340308 1.623086 -0.000298 38 H 2.296620 13.899465 2.974165 0.104850 1.128410 0.80658528E+01 0.77815173E+02 1.667852 1.568504 -0.762744 2.507064 0.999683 3.218868 8.382054 0.555060 1.143806 -0.743462 0.029666 0.012580 -0.019048 0.037433 -0.001778 -0.015633 -0.003080 -0.012481 -0.037579 -0.023447 0.010566 0.012881 1.692090 1.908479 0.182795 -0.439162 1.489337 -0.125658 1.678455 -0.000061 39 H 0.773064 -1.876929 3.855344 0.105936 1.215398 0.87880508E+01 0.86976681E+02 1.783985 1.662161 -0.779584 2.503385 0.999552 3.324396 8.886713 0.524941 1.178922 -0.734835 0.004152 0.037667 -0.008437 0.038823 0.000449 -0.017260 -0.004898 -0.011676 -0.029149 -0.023532 0.008350 0.015182 1.821984 1.427639 0.060392 -0.079539 2.569759 -0.174993 1.468553 -0.000129 40 H 13.201331 -2.577430 5.275104 0.123706 1.064757 0.76114169E+01 0.74283072E+02 1.765697 1.646726 -1.029511 2.396762 0.997465 3.536191 10.083718 0.469757 1.336007 -0.696768 -0.021014 0.027142 0.013847 0.037014 -0.005097 -0.010908 0.000078 -0.010683 -0.022031 -0.016159 0.003825 0.012334 1.826332 1.841166 -0.433433 -0.387890 2.007018 0.298946 1.630813 -0.000215 41 H 5.425552 12.450956 6.419589 0.130326 0.947935 0.70342951E+01 0.68310224E+02 1.717079 1.646399 -1.393698 2.229520 0.992310 3.833463 11.442176 0.436476 1.445044 -0.673237 0.028881 -0.013408 -0.017192 0.036186 -0.000905 -0.008006 0.002715 0.013892 -0.020615 -0.010699 -0.003023 0.013722 1.763511 2.058677 -0.106850 -0.308615 1.689065 0.172658 1.542791 -0.000490 42 H 5.764120 -1.749094 9.450604 0.090914 1.228857 0.90782828E+01 0.92228190E+02 1.902039 1.766991 -1.265961 2.264577 0.995687 3.790477 10.887977 0.467466 1.289722 -0.705692 -0.017760 -0.002280 0.046927 0.050227 0.009060 -0.011424 0.000999 0.001328 0.021464 -0.016176 0.000592 0.015584 1.948614 1.806265 0.076353 -0.364802 1.537950 0.153011 2.501627 -0.001641 43 H 9.128640 -0.074282 6.564706 0.133157 0.939971 0.64203789E+01 0.60399594E+02 1.659481 1.536257 -1.015040 2.407401 0.997879 3.495188 9.973064 0.472318 1.378473 -0.687330 0.024218 0.023360 0.012383 0.035855 0.010378 -0.007328 -0.000082 0.007732 0.004311 -0.013098 -0.000468 0.013566 1.753325 1.811826 0.502675 0.211477 1.968326 0.257595 1.479823 -0.000277 44 H 9.350120 -0.887935 4.410382 0.104813 1.128795 0.80692742E+01 0.77857108E+02 1.668301 1.568887 -0.762897 2.506971 0.999682 3.219400 8.384157 0.554961 1.143879 -0.743444 0.029661 0.010214 -0.020416 0.037429 0.014436 -0.006278 0.009304 0.008950 0.026740 -0.023456 0.010570 0.012885 1.692562 1.909049 0.289044 -0.378074 1.522735 -0.144786 1.645903 0.000004 45 H 7.826564 14.874639 3.553140 0.105921 1.214487 0.87793443E+01 0.86861356E+02 1.782372 1.660767 -0.779593 2.503357 0.999552 3.323202 8.879484 0.525478 1.178113 -0.735026 0.004151 -0.011531 -0.036833 0.038819 0.014696 -0.009018 0.006395 0.007865 0.029435 -0.023500 0.008338 0.015163 1.820283 1.426510 0.038622 -0.091947 1.590925 0.388761 2.443414 -0.000065 46 H 6.147831 13.995341 4.869672 0.123702 1.064517 0.76094700E+01 0.74260481E+02 1.765579 1.646635 -1.029008 2.397014 0.997469 3.535882 10.083107 0.469712 1.336200 -0.696732 -0.021026 -0.025562 -0.016577 0.037018 0.012006 -0.001047 0.007125 0.001565 0.014544 -0.016174 0.003837 0.012336 1.826192 1.840974 0.552531 0.181417 1.983608 0.312363 1.653994 -0.000222 47 H 5.425552 7.971549 0.967950 0.130316 0.948107 0.70359669E+01 0.68330468E+02 1.717264 1.646577 -1.393816 2.229438 0.992310 3.833833 11.443588 0.436459 1.445013 -0.673241 0.028876 -0.008185 0.020205 0.036180 -0.006486 0.004782 0.000099 0.018771 -0.005987 -0.010705 -0.003017 0.013723 1.763696 2.058931 -0.213914 0.246817 1.429986 -0.022981 1.802172 -0.000505 48 H 5.764120 0.421510 11.750047 0.090910 1.228969 0.90780206E+01 0.92215189E+02 1.901353 1.766341 -1.265773 2.264635 0.995694 3.789044 10.879523 0.467849 1.288810 -0.705891 -0.017757 0.041752 -0.021510 0.050211 -0.014374 -0.002105 -0.005456 -0.006368 -0.001588 -0.016127 0.000573 0.015554 1.947918 1.805533 -0.354072 0.116379 2.127520 -0.493640 1.910700 -0.001636 49 H 9.128640 -2.915156 11.742566 0.133160 0.939962 0.64203391E+01 0.60398919E+02 1.659444 1.536234 -1.015022 2.407411 0.997879 3.495118 9.972728 0.472331 1.378441 -0.687337 0.024213 -0.000967 -0.026428 0.035856 -0.011538 -0.005325 -0.002559 0.003138 -0.009432 -0.013097 -0.000469 0.013567 1.753260 1.811701 -0.068158 -0.541014 1.378827 0.082689 2.069250 -0.000276 50 H 9.350120 -4.374030 13.524372 0.104820 1.128724 0.80686839E+01 0.77849818E+02 1.668216 1.568821 -0.762850 2.507002 0.999682 3.219267 8.383665 0.554978 1.143867 -0.743447 0.029660 -0.022792 0.001363 0.037430 -0.012654 -0.009362 -0.012379 0.003620 0.010757 -0.023455 0.010569 0.012885 1.692460 1.908912 -0.471888 -0.061285 1.740387 0.019058 1.428082 0.000004 51 H 7.826564 4.277290 0.302204 0.105931 1.214410 0.87787586E+01 0.86854555E+02 1.782337 1.660747 -0.779472 2.503427 0.999553 3.323111 8.879337 0.525462 1.178162 -0.735014 0.004151 -0.026139 0.028404 0.038823 -0.015158 -0.008220 -0.011278 -0.000592 0.004082 -0.023505 0.008339 0.015166 1.820242 1.426487 -0.098923 0.012496 1.893532 -0.563481 2.140708 -0.000067 52 H 6.147831 5.857089 0.405432 0.123694 1.064735 0.76110543E+01 0.74278111E+02 1.765634 1.646653 -1.029245 2.396887 0.997467 3.536030 10.082924 0.469785 1.335951 -0.696780 -0.021020 -0.001578 0.030426 0.037015 -0.006911 -0.009875 -0.007050 0.001677 0.014964 -0.016177 0.003836 0.012341 1.826280 1.841092 -0.119193 -0.569323 1.465908 -0.013413 2.171839 -0.000229 53 H 5.425552 5.489995 7.573050 0.130295 0.948201 0.70366852E+01 0.68339133E+02 1.717373 1.646649 -1.393870 2.229388 0.992309 3.834090 11.444467 0.436455 1.444991 -0.673244 0.028872 0.021596 -0.003016 0.036181 0.007394 0.003237 -0.002827 0.014061 -0.020131 -0.010724 -0.003009 0.013733 1.763849 2.059147 0.320830 0.061808 1.729212 -0.149693 1.503189 -0.000511 54 H 5.764120 1.327584 8.720527 0.090841 1.231765 0.91051909E+01 0.92584449E+02 1.906082 1.770368 -1.269033 2.263081 0.995642 3.797098 10.917437 0.466646 1.290831 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1.784047 1.662214 -0.779601 2.503379 0.999552 3.324449 8.887006 0.524922 1.178949 -0.734829 0.004151 0.037667 0.008439 0.038823 0.000449 0.017260 0.004898 -0.011675 -0.029150 -0.023532 0.008350 0.015182 1.822048 1.427680 0.060393 0.079543 2.569866 0.175001 1.468597 -0.000069 58 H 6.147831 6.060070 9.685485 0.123707 1.064713 0.76110394E+01 0.74278622E+02 1.765670 1.646703 -1.029469 2.396791 0.997466 3.536110 10.083504 0.469752 1.336035 -0.696763 -0.021017 0.027142 -0.013849 0.037016 -0.005097 0.010909 -0.000078 -0.010681 -0.022029 -0.016160 0.003826 0.012334 1.826304 1.841141 -0.433422 0.387882 2.006982 -0.298939 1.630790 -0.000236 59 H 1.627948 4.824044 6.419589 0.130328 0.947934 0.70342779E+01 0.68309965E+02 1.717070 1.646391 -1.393630 2.229546 0.992310 3.833475 11.442177 0.436480 1.445032 -0.673239 -0.028878 0.013407 -0.017191 0.036183 -0.000904 0.008002 -0.002719 0.013886 -0.020623 -0.010701 -0.003017 0.013718 1.763504 2.058665 -0.106853 0.308616 1.689061 -0.172659 1.542785 -0.000492 60 H 1.289380 1.749094 9.450604 0.090899 1.228809 0.90778294E+01 0.92222392E+02 1.901996 1.766952 -1.265923 2.264600 0.995687 3.790376 10.887601 0.467469 1.289730 -0.705691 0.017759 0.002278 0.046929 0.050229 0.009058 0.011424 -0.000999 0.001327 0.021463 -0.016174 0.000592 0.015582 1.948569 1.806224 0.076349 0.364793 1.537916 -0.153004 2.501566 -0.001652 61 H 12.031860 0.074283 6.564706 0.133149 0.939964 0.64203192E+01 0.60398951E+02 1.659483 1.536258 -1.015037 2.407402 0.997879 3.495174 9.973049 0.472313 1.378488 -0.687328 -0.024217 -0.023360 0.012385 0.035854 0.010377 0.007328 0.000081 0.007732 0.004312 -0.013097 -0.000467 0.013565 1.753328 1.811829 0.502677 -0.211479 1.968330 -0.257599 1.479826 -0.000282 62 H 11.810380 0.887935 4.410382 0.104802 1.128825 0.80695404E+01 0.77860349E+02 1.668333 1.568915 -0.762917 2.506957 0.999682 3.219453 8.384342 0.554954 1.143882 -0.743443 -0.029661 -0.010212 -0.020415 0.037428 0.014436 0.006277 -0.009304 0.008951 0.026741 -0.023456 0.010571 0.012886 1.692595 1.909089 0.289054 0.378084 1.522764 0.144790 1.645932 -0.000004 63 H 13.333936 2.400361 3.553140 0.105917 1.214542 0.87798615E+01 0.86867876E+02 1.782433 1.660822 -0.779611 2.503342 0.999551 3.323297 8.879851 0.525466 1.178121 -0.735023 -0.004152 0.011528 -0.036832 0.038817 0.014697 0.009017 -0.006393 0.007868 0.029438 -0.023502 0.008338 0.015164 1.820346 1.426555 0.038625 0.091952 1.590979 -0.388779 2.443504 -0.000098 64 H 0.905669 3.279659 4.869672 0.123693 1.064571 0.76099581E+01 0.74266415E+02 1.765631 1.646681 -1.029052 2.396982 0.997469 3.536006 10.083531 0.469708 1.336190 -0.696733 0.021028 0.025556 -0.016577 0.037014 0.012007 0.001047 -0.007125 0.001568 0.014551 -0.016175 0.003839 0.012336 1.826248 1.841031 0.552555 -0.181422 1.983671 -0.312375 1.654041 -0.000230 65 H 1.627948 9.303451 0.967950 0.130316 0.948107 0.70359612E+01 0.68330331E+02 1.717255 1.646569 -1.393752 2.229463 0.992310 3.833847 11.443586 0.436464 1.444999 -0.673244 -0.028873 0.008184 0.020204 0.036177 -0.006483 -0.004779 -0.000100 0.018774 -0.005969 -0.010708 -0.003011 0.013719 1.763688 2.058918 -0.213913 -0.246820 1.429979 0.022981 1.802168 -0.000507 66 H 1.289380 -0.421510 11.750047 0.090895 1.228925 0.90775845E+01 0.92209454E+02 1.901300 1.766294 -1.265735 2.264658 0.995694 3.788928 10.879037 0.467858 1.288804 -0.705893 0.017755 -0.041753 -0.021512 0.050213 -0.014373 0.002104 0.005455 -0.006368 -0.001587 -0.016125 0.000573 0.015552 1.947861 1.805481 -0.354059 -0.116377 2.127460 0.493621 1.910643 -0.001647 67 H 12.031860 2.915156 11.742566 0.133152 0.939972 0.64204152E+01 0.60399803E+02 1.659456 1.536243 -1.015030 2.407406 0.997879 3.495136 9.972787 0.472330 1.378441 -0.687337 -0.024212 0.000964 -0.026429 0.035856 -0.011537 0.005324 0.002560 0.003138 -0.009430 -0.013097 -0.000468 0.013565 1.753273 1.811715 -0.068158 0.541023 1.378835 -0.082689 2.069270 -0.000282 68 H 11.810380 4.374030 13.524372 0.104810 1.128740 0.80688181E+01 0.77851310E+02 1.668219 1.568825 -0.762874 2.506987 0.999682 3.219297 8.383709 0.554983 1.143853 -0.743451 -0.029660 0.022790 0.001365 0.037430 -0.012654 0.009362 0.012380 0.003621 0.010757 -0.023455 0.010569 0.012886 1.692464 1.908916 -0.471889 0.061286 1.740391 -0.019058 1.428085 -0.000004 69 H 13.333936 12.997710 0.302204 0.105926 1.214408 0.87787360E+01 0.86853920E+02 1.782297 1.660715 -0.779499 2.503408 0.999552 3.323133 8.879256 0.525484 1.178119 -0.735024 -0.004152 0.026139 0.028401 0.038822 -0.015158 0.008220 0.011278 -0.000590 0.004079 -0.023505 0.008338 0.015167 1.820199 1.426462 -0.098920 -0.012495 1.893486 0.563456 2.140650 -0.000098 70 H 0.905669 11.417911 0.405432 0.123684 1.064786 0.76115330E+01 0.74284070E+02 1.765699 1.646710 -1.029296 2.396853 0.997467 3.536166 10.083452 0.469774 1.335960 -0.696778 0.021022 0.001580 0.030421 0.037012 -0.006912 0.009876 0.007053 0.001677 0.014960 -0.016179 0.003838 0.012341 1.826349 1.841161 -0.119201 0.569353 1.465957 0.013414 2.171930 -0.000238 71 H 1.627948 11.785005 7.573050 0.130298 0.948198 0.70366477E+01 0.68338616E+02 1.717360 1.646637 -1.393793 2.229418 0.992309 3.834093 11.444429 0.436460 1.444978 -0.673246 -0.028869 -0.021594 -0.003016 0.036178 0.007390 -0.003235 0.002832 0.014056 -0.020134 -0.010726 -0.003003 0.013729 1.763838 2.059131 0.320832 -0.061805 1.729203 0.149694 1.503180 -0.000512 72 H 1.289380 -1.327584 8.720527 0.090825 1.231714 0.91047025E+01 0.92578145E+02 1.906032 1.770324 -1.268989 2.263107 0.995642 3.796978 10.916976 0.466651 1.290836 -0.705431 0.017668 0.039450 -0.025332 0.050102 0.005220 -0.013249 -0.004341 -0.008188 -0.006635 -0.015882 0.000668 0.015214 1.952881 1.810004 0.278793 -0.249481 2.399127 -0.342059 1.649512 -0.001690 73 H 12.031860 -2.989439 11.613905 0.133153 0.939967 0.64203151E+01 0.60398748E+02 1.659467 1.536243 -1.015034 2.407411 0.997879 3.495126 9.972815 0.472324 1.378462 -0.687333 -0.024217 0.022404 0.014045 0.035856 0.001158 -0.012650 -0.002643 0.003284 -0.009000 -0.013092 -0.000470 0.013563 1.753294 1.811756 -0.434475 -0.329551 1.825057 0.340306 1.623070 -0.000277 74 H 11.810380 -5.261965 11.986424 0.104824 1.128488 0.80665849E+01 0.77824160E+02 1.667945 1.568588 -0.762797 2.507031 0.999683 3.219003 8.382565 0.555037 1.143825 -0.743457 -0.029665 -0.012581 0.019048 0.037432 -0.001779 -0.015635 -0.003079 -0.012481 -0.037584 -0.023450 0.010567 0.012882 1.692184 1.908588 0.182806 -0.439199 1.489413 -0.125665 1.678549 -0.000004 75 H 13.333936 10.514429 11.105245 0.105932 1.215495 0.87889639E+01 0.86988361E+02 1.784111 1.662272 -0.779631 2.503358 0.999552 3.324553 8.887396 0.524910 1.178956 -0.734826 -0.004151 -0.037664 0.008440 0.038821 0.000448 -0.017261 -0.004899 -0.011674 -0.029152 -0.023533 0.008351 0.015183 1.822113 1.427728 0.060394 -0.079548 2.569967 -0.175007 1.468646 -0.000101 76 H 0.905669 11.214930 9.685485 0.123698 1.064769 0.76115401E+01 0.74284658E+02 1.765719 1.646746 -1.029509 2.396760 0.997465 3.536235 10.083906 0.469751 1.336018 -0.696766 0.021018 -0.027138 -0.013844 0.037012 -0.005097 -0.010909 0.000076 -0.010682 -0.022033 -0.016161 0.003827 0.012334 1.826356 1.841195 -0.433439 -0.387900 2.007039 0.298952 1.630835 -0.000244 77 H 10.580250 10.784783 6.226597 0.121276 1.157661 0.87648230E+01 0.88036082E+02 1.807548 1.719205 -1.340621 2.234950 0.994776 3.701106 10.481692 0.482220 1.264571 -0.711018 -0.000022 -0.026476 -0.015521 0.030690 0.003119 -0.005408 0.011363 -0.004139 -0.020714 -0.015897 0.003637 0.012260 1.849515 1.843489 0.048385 -0.083917 2.105655 0.438423 1.599403 -0.004346 78 H 10.580250 8.637500 2.507395 0.121478 1.153214 0.87193111E+01 0.87435913E+02 1.800701 1.713028 -1.336384 2.237115 0.994843 3.689135 10.427904 0.483972 1.262054 -0.711609 -0.000003 0.000004 0.030722 0.030722 -0.006202 -0.000004 0.000007 0.014623 0.036514 -0.015673 0.003502 0.012171 1.842296 1.835835 -0.096140 0.000006 1.342050 -0.000002 2.349004 -0.004221 79 H 10.580250 6.490217 6.226597 0.121274 1.157663 0.87648486E+01 0.88036468E+02 1.807557 1.719212 -1.340638 2.234941 0.994776 3.701113 10.481745 0.482216 1.264579 -0.711017 0.000017 0.026471 -0.015527 0.030689 0.003112 0.005412 -0.011369 -0.004127 -0.020678 -0.015897 0.003637 0.012260 1.849524 1.843498 0.048397 0.083911 2.105669 -0.438423 1.599406 -0.004347 80 H 3.526750 -2.147282 8.733992 0.121276 1.157377 0.87619760E+01 0.87999269E+02 1.807189 1.718879 -1.340301 2.235133 0.994779 3.700381 10.478734 0.482291 1.264503 -0.711036 0.000018 0.026468 0.015520 0.030682 0.003109 -0.005402 0.011342 -0.004138 -0.020640 -0.015863 0.003624 0.012239 1.849135 1.843083 0.048372 -0.083877 2.105220 0.438299 1.599103 -0.004354 81 H 3.526750 0.000000 12.453194 0.121481 1.152997 0.87171382E+01 0.87407850E+02 1.800425 1.712778 -1.336146 2.237255 0.994845 3.688576 10.425628 0.484028 1.262000 -0.711624 -0.000001 0.000001 -0.030716 0.030716 -0.006194 0.000001 -0.000001 0.014587 0.036459 -0.015645 0.003492 0.012153 1.842004 1.835524 -0.096108 -0.000002 1.341874 0.000001 2.348612 -0.004227 82 H 3.526750 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0.039851 234 O 11.537692 -0.588559 11.699181 -0.560096 41.486782 0.62833880E+03 0.15712648E+05 9.597560 7.820251 0.029560 2.067541 0.993201 27.949781 75.045814 0.671076 0.364988 -1.133761 -0.029845 0.010795 -0.009920 0.033251 0.001781 -0.043486 0.029348 -0.021994 -0.118598 -0.071919 0.022945 0.048974 11.657841 12.996877 -2.545994 -5.196799 7.810185 2.549256 14.166461 0.039853 235 O 11.537692 1.788567 9.620706 -0.560107 41.483587 0.62828639E+03 0.15710900E+05 9.596648 7.819649 0.030179 2.067725 0.993214 27.949310 75.041791 0.671142 0.364962 -1.133789 -0.029836 -0.013917 -0.004403 0.033215 -0.038499 0.020215 0.015771 0.056227 0.115755 -0.071895 0.022915 0.048980 11.656521 12.995778 -3.226818 4.802270 10.368368 -4.026182 11.605416 0.039862 236 O 9.622808 1.200008 8.601291 -0.560111 41.486905 0.62830838E+03 0.15711641E+05 9.597461 7.819899 0.029772 2.067608 0.993208 27.949539 75.043698 0.671115 0.364973 -1.133777 0.029880 -0.003125 0.014262 0.033257 0.036771 -0.023275 0.045098 0.005392 -0.036603 -0.071904 0.022956 0.048948 11.658536 12.998094 5.775041 -0.393499 14.786623 -1.477599 7.190890 0.039883 237 O 9.622808 0.588559 11.699181 -0.560113 41.487561 0.62835253E+03 0.15713072E+05 9.597659 7.820320 0.029548 2.067535 0.993201 27.950090 75.046743 0.671076 0.364987 -1.133763 0.029867 -0.010794 -0.009909 0.033267 0.001779 0.043485 -0.029343 -0.021985 -0.118555 -0.071906 0.022938 0.048968 11.657992 12.997059 -2.546022 5.196907 7.810250 -2.549285 14.166668 0.039883 238 O 9.622808 -1.788567 9.620706 -0.560122 41.484232 0.62829801E+03 0.15711258E+05 9.596727 7.819708 0.030161 2.067718 0.993214 27.949570 75.042565 0.671142 0.364961 -1.133790 0.029858 0.013905 -0.004406 0.033230 -0.038497 -0.020217 -0.015762 0.056214 0.115725 -0.071883 0.022908 0.048974 11.656638 12.995917 -3.226880 -4.802320 10.368493 4.026238 11.605505 0.039893 239 O 2.569308 9.837508 6.359298 -0.560150 41.486946 0.62831164E+03 0.15711709E+05 9.597401 7.819869 0.029888 2.067644 0.993208 27.949615 75.043342 0.671124 0.364968 -1.133783 0.029929 -0.003135 -0.014252 0.033297 0.036766 0.023285 -0.045092 0.005391 -0.036648 -0.071904 0.022963 0.048941 11.658456 12.998232 5.775024 0.393510 14.786316 1.477533 7.190818 0.039952 240 O 2.569308 9.226059 3.261408 -0.560148 41.487744 0.62835735E+03 0.15713194E+05 9.597633 7.820313 0.029639 2.067563 0.993201 27.950195 75.046596 0.671082 0.364983 -1.133767 0.029916 -0.010780 0.009910 0.033307 0.001787 -0.043485 0.029349 -0.021960 -0.118530 -0.071903 0.022942 0.048961 11.657964 12.997235 -2.546002 -5.196932 7.810196 2.549225 14.166462 0.039950 241 O 2.569308 6.848933 5.339883 -0.560160 41.484321 0.62830190E+03 0.15711347E+05 9.596676 7.819685 0.030273 2.067753 0.993214 27.949656 75.042265 0.671150 0.364957 -1.133796 0.029905 0.013901 0.004394 0.033270 -0.038503 0.020208 0.015749 0.056225 0.115714 -0.071882 0.022916 0.048967 11.656574 12.996079 -3.226884 4.802308 10.368307 -4.026112 11.605337 0.039964 242 O 4.484192 7.437492 6.359298 -0.559994 41.476065 0.62811664E+03 0.15705564E+05 9.595643 7.818560 0.029992 2.067747 0.993206 27.945567 75.028660 0.671194 0.364959 -1.133794 -0.029782 0.003206 -0.014376 0.033225 0.036801 -0.023309 0.045138 0.005407 -0.036611 -0.071974 0.022994 0.048980 11.656065 12.995719 5.773657 -0.393219 14.783001 -1.476906 7.189473 0.039778 243 O 4.484192 8.048941 3.261408 -0.559994 41.476979 0.62816452E+03 0.15707115E+05 9.595889 7.819012 0.029755 2.067668 0.993199 27.946201 75.032062 0.671153 0.364974 -1.133778 -0.029770 0.010854 0.010034 0.033237 0.001792 0.043527 -0.029361 -0.022004 -0.118671 -0.071973 0.022974 0.049000 11.655595 12.994746 -2.545581 5.195622 7.808914 -2.548698 14.163123 0.039775 244 O 4.484192 10.426067 5.339883 -0.560005 41.473310 0.62810506E+03 0.15705141E+05 9.594892 7.818358 0.030388 2.067860 0.993212 27.945574 75.027411 0.671222 0.364947 -1.133807 -0.029759 -0.014045 0.004395 0.033199 -0.038543 -0.020225 -0.015784 0.056260 0.115811 -0.071953 0.022948 0.049005 11.654143 12.993520 -3.225932 -4.801248 10.365890 4.024923 11.603020 0.039791 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 18.255979 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= 146284 The rms potential error without charges in kcal/mol is= 1.76077 The rms potential error with partial charges in kcal/mol is= 0.44246 The RRMSE value at monopole order= 0.25129 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.45910 The RRMSE value at monopole order with cloud penetration is= 0.26074 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39236 The RRMSE value at dipole order= 0.22283 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41595 The RRMSE value at dipole order with cloud penetration= 0.23623 ****************************************************** 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.