248 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.175000 0.000000 0.000000 }, { 0.000000 12.175000 0.000000 }, { 0.000000 0.000000 24.924000 }] Mn 9.131250 9.131250 23.025788 0.579158 Mn 3.043750 3.043750 10.563788 0.578807 Mn 3.043750 3.043750 1.898212 0.578951 Mn 9.131250 9.131250 14.360212 0.578323 H 11.236308 11.190043 21.741205 0.081933 H 0.700063 11.428673 20.163516 0.146373 H 12.099515 7.687295 18.977134 0.133014 H 10.486327 7.608158 20.597194 0.078553 H 2.122103 7.883313 18.174581 0.099447 H 1.120100 8.436058 17.092879 0.101115 H 3.966615 7.300130 16.484734 0.095817 H 4.191853 8.302133 15.293366 0.106980 H 0.675713 6.094805 14.064613 0.135061 H 4.611890 6.518495 14.176771 0.132802 H 0.937475 4.639893 12.334888 0.075607 H 4.734858 4.861478 12.554219 0.095432 H 9.243260 6.306650 22.142482 0.138033 H 7.026193 7.072457 21.741205 0.081933 H 5.387438 6.833828 20.163516 0.146377 H 6.162985 10.575205 18.977134 0.133014 H 7.776173 10.654343 20.597194 0.078553 H 3.965398 10.379188 18.174581 0.099449 H 4.967400 9.826443 17.092879 0.101115 H 2.120885 10.962370 16.484734 0.095818 H 1.895648 9.960368 15.293366 0.106981 H 5.411788 -0.007305 14.064613 0.135061 H 1.475610 11.744005 14.176771 0.132803 H 5.150025 1.447608 12.334888 0.075607 H 1.352643 1.226023 12.554219 0.095433 H 9.019240 11.955850 22.142482 0.138033 H 0.984958 5.148808 9.279205 0.081964 H 0.746328 6.787563 7.701516 0.146343 H 4.487705 6.012015 6.515134 0.132954 H 4.566842 4.398828 8.135194 0.078536 H 4.291688 8.209603 5.712581 0.099496 H 3.738943 7.207600 4.630879 0.101048 H 4.874870 10.054115 4.022734 0.095906 H 3.872868 10.279353 2.831366 0.106948 H 6.080195 6.763213 1.602613 0.135063 H 5.656505 10.699390 1.714771 0.132830 H 7.535108 7.024975 24.796888 0.075594 H 7.313523 10.822358 0.092219 0.095434 H 5.868350 3.155760 9.680482 0.137984 H 5.102543 0.938693 9.279205 0.081964 H 5.341173 11.474938 7.701516 0.146345 H 1.599795 0.075485 6.515134 0.132954 H 1.520658 1.688673 8.135194 0.078536 H 1.795813 10.052898 5.712581 0.099497 H 2.348558 11.054900 4.630879 0.101048 H 1.212630 8.208385 4.022734 0.095906 H 2.214633 7.983148 2.831366 0.106947 H 0.007305 11.499288 1.602613 0.135062 H 0.430995 7.563110 1.714771 0.132829 H 10.727393 11.237525 24.796888 0.075594 H 10.948978 7.440143 0.092219 0.095433 H 0.219150 2.931740 9.680482 0.137984 H 0.938693 0.984958 3.182795 0.081917 H 11.474938 0.746328 4.760484 0.146400 H 0.075485 4.487705 5.946866 0.132970 H 1.688673 4.566842 4.326806 0.078522 H 10.052898 4.291688 6.749419 0.099453 H 11.054900 3.738943 7.831121 0.101067 H 8.208385 4.874870 8.439266 0.095807 H 7.983148 3.872868 9.630634 0.106966 H 11.499288 6.080195 10.859387 0.134980 H 7.563110 5.656505 10.747229 0.132762 H 11.237525 7.535108 12.589112 0.075553 H 7.440143 7.313523 12.369781 0.095374 H 2.931740 5.868350 2.781518 0.138019 H 5.148808 5.102543 3.182795 0.081916 H 6.787563 5.341173 4.760484 0.146402 H 6.012015 1.599795 5.946866 0.132970 H 4.398828 1.520658 4.326806 0.078522 H 8.209603 1.795813 6.749419 0.099454 H 7.207600 2.348558 7.831121 0.101067 H 10.054115 1.212630 8.439266 0.095808 H 10.279353 2.214633 9.630634 0.106966 H 6.763213 0.007305 10.859387 0.134980 H 10.699390 0.430995 10.747229 0.132762 H 7.024975 10.727393 12.589112 0.075553 H 10.822358 10.948978 12.369781 0.095375 H 3.155760 0.219150 2.781518 0.138020 H 11.190043 7.026193 15.644795 0.081935 H 11.428673 5.387438 17.222484 0.146334 H 7.687295 6.162985 18.408866 0.132918 H 7.608158 7.776173 16.788806 0.078503 H 7.883313 3.965398 19.211419 0.099500 H 8.436058 4.967400 20.293121 0.101035 H 7.300130 2.120885 20.901266 0.095893 H 8.302133 1.895648 22.092634 0.106943 H 6.094805 5.411788 23.321387 0.135042 H 6.518495 1.475610 23.209229 0.132817 H 4.639893 5.150025 0.127112 0.075589 H 4.861478 1.352643 24.831781 0.095427 H 6.306650 9.019240 15.243518 0.137919 H 7.072457 11.236308 15.644795 0.081934 H 6.833828 0.700063 17.222484 0.146332 H 10.575205 12.099515 18.408866 0.132917 H 10.654343 10.486327 16.788806 0.078503 H 10.379188 2.122103 19.211419 0.099500 H 9.826443 1.120100 20.293121 0.101035 H 10.962370 3.966615 20.901266 0.095893 H 9.960368 4.191853 22.092634 0.106943 H -0.007305 0.675713 23.321387 0.135041 H 11.744005 4.611890 23.209229 0.132816 H 1.447608 0.937475 0.127112 0.075589 H 1.226023 4.734858 24.831781 0.095426 H 11.955850 9.243260 15.243518 0.137920 C 11.416498 10.470500 21.180415 0.101204 C 0.233760 10.627558 20.237291 -0.283259 C 0.516220 9.571985 19.413304 0.316630 C 11.952198 8.417795 19.534933 -0.293453 C 10.986720 8.388575 20.513947 0.114257 C 1.873733 8.666165 17.657657 -0.075423 C 3.541708 7.977060 15.935907 -0.075210 C 2.612755 6.533105 14.269239 0.320050 C 1.526745 5.913398 13.737610 -0.281526 C 3.836343 6.145940 13.824595 -0.290436 C 1.702065 5.014883 12.708997 0.102572 C 3.896000 5.165853 12.817416 0.108387 C 6.846003 7.792000 21.180415 0.101205 C 5.853740 7.634943 20.237291 -0.283259 C 5.571280 8.690515 19.413304 0.316632 C 6.310303 9.844705 19.534933 -0.293452 C 7.275780 9.873925 20.513947 0.114258 C 4.213768 9.596335 17.657657 -0.075424 C 2.545793 10.285440 15.935907 -0.075211 C 3.474745 11.729395 14.269239 0.320051 C 4.560755 0.174103 13.737610 -0.281525 C 2.251158 12.116560 13.824595 -0.290435 C 4.385435 1.072618 12.708997 0.102572 C 2.191500 0.921648 12.817416 0.108387 C 1.704500 5.328998 8.718415 0.101258 C 1.547443 6.321260 7.775291 -0.283229 C 2.603015 6.603720 6.951304 0.316567 C 3.757205 5.864698 7.072933 -0.293540 C 3.786425 4.899220 8.051947 0.114251 C 3.508835 7.961233 5.195657 -0.075423 C 4.197940 9.629208 3.473907 -0.075234 C 5.641895 8.700255 1.807239 0.320082 C 6.261603 7.614245 1.275610 -0.281538 C 6.029060 9.923843 1.362595 -0.290439 C 7.160118 7.789565 0.246997 0.102585 C 7.009148 9.983500 0.355416 0.108388 C 4.383000 0.758503 8.718415 0.101258 C 4.540058 11.941240 7.775291 -0.283229 C 3.484485 11.658780 6.951304 0.316568 C 2.330295 0.222803 7.072933 -0.293540 C 2.301075 1.188280 8.051947 0.114251 C 2.578665 10.301267 5.195657 -0.075423 C 1.889560 8.633292 3.473907 -0.075234 C 0.445605 9.562245 1.807239 0.320081 C 12.000898 10.648255 1.275610 -0.281538 C 0.058440 8.338658 1.362595 -0.290440 C 11.102383 10.472935 0.246997 0.102584 C 11.253353 8.279000 0.355416 0.108386 C 3.043750 9.131250 16.810989 0.084538 C 3.043750 9.131250 4.348989 0.084544 C 0.758503 1.704500 3.743585 0.101158 C 11.941240 1.547443 4.686709 -0.283316 C 11.658780 2.603015 5.510696 0.316600 C 0.222803 3.757205 5.389067 -0.293525 C 1.188280 3.786425 4.410053 0.114176 C 10.301267 3.508835 7.266343 -0.075420 C 8.633292 4.197940 8.988093 -0.075205 C 9.562245 5.641895 10.654761 0.319987 C 10.648255 6.261603 11.186390 -0.281679 C 8.338658 6.029060 11.099405 -0.290590 C 10.472935 7.160118 12.215003 0.102528 C 8.279000 7.009148 12.106584 0.108330 C 5.328998 4.383000 3.743585 0.101159 C 6.321260 4.540058 4.686709 -0.283316 C 6.603720 3.484485 5.510696 0.316601 C 5.864698 2.330295 5.389067 -0.293524 C 4.899220 2.301075 4.410053 0.114176 C 7.961233 2.578665 7.266343 -0.075420 C 9.629208 1.889560 8.988093 -0.075205 C 8.700255 0.445605 10.654761 0.319988 C 7.614245 12.000898 11.186390 -0.281678 C 9.923843 0.058440 11.099405 -0.290589 C 7.789565 11.102383 12.215003 0.102530 C 9.983500 11.253353 12.106584 0.108332 C 10.470500 6.846003 16.205585 0.101197 C 10.627558 5.853740 17.148709 -0.283406 C 9.571985 5.571280 17.972696 0.316535 C 8.417795 6.310303 17.851067 -0.293643 C 8.388575 7.275780 16.872053 0.114132 C 8.666165 4.213768 19.728343 -0.075419 C 7.977060 2.545793 21.450093 -0.075228 C 6.533105 3.474745 23.116761 0.320077 C 5.913398 4.560755 23.648390 -0.281557 C 6.145940 2.251158 23.561405 -0.290440 C 5.014883 4.385435 24.677003 0.102569 C 5.165853 2.191500 24.568584 0.108368 C 7.792000 11.416498 16.205585 0.101196 C 7.634943 0.233760 17.148709 -0.283405 C 8.690515 0.516220 17.972696 0.316534 C 9.844705 11.952198 17.851067 -0.293644 C 9.873925 10.986720 16.872053 0.114131 C 9.596335 1.873733 19.728343 -0.075419 C 10.285440 3.541708 21.450093 -0.075228 C 11.729395 2.612755 23.116761 0.320076 C 0.174103 1.526745 23.648390 -0.281557 C 12.116560 3.836343 23.561405 -0.290441 C 1.072618 1.702065 24.677003 0.102568 C 0.921648 3.896000 24.568584 0.108367 C 9.131250 3.043750 8.113011 0.084530 C 9.131250 3.043750 20.575011 0.084542 S 9.457418 6.650837 23.013326 -0.700254 S 8.805082 11.611663 23.013326 -0.700254 S 5.524163 3.369918 10.551326 -0.700063 S 0.563337 2.717582 10.551326 -0.700063 S 2.717582 5.524163 1.910674 -0.700069 S 3.369918 0.563337 1.910674 -0.700070 S 6.650837 8.805082 14.372674 -0.700490 S 11.611663 9.457418 14.372674 -0.700488 N 10.710348 9.380838 21.345661 -0.214443 N 2.835558 4.649633 12.221733 -0.211757 N 7.552153 8.881663 21.345661 -0.214443 N 3.251943 1.437868 12.221733 -0.211757 N 2.794163 4.622848 8.883661 -0.214367 N 7.525368 8.923058 24.683733 -0.211752 N 3.293338 1.464653 8.883661 -0.214367 N 10.737133 9.339443 24.683733 -0.211753 N 1.464653 2.794163 3.578339 -0.214438 N 9.339443 7.525368 12.702267 -0.211643 N 4.622848 3.293338 3.578339 -0.214438 N 8.923058 10.737133 12.702267 -0.211642 N 9.380838 7.552153 16.040339 -0.214270 N 4.649633 3.251943 0.240267 -0.211744 N 8.881663 10.710348 16.040339 -0.214271 N 1.437868 2.835558 0.240267 -0.211745 O 1.526745 9.748523 18.531991 -0.198442 O 2.407484 7.418593 15.253488 -0.190269 O 4.560755 8.513978 18.531991 -0.198442 O 3.680016 10.843907 15.253488 -0.190268 O 2.426478 7.614245 6.069991 -0.198499 O 4.756407 8.494985 2.791488 -0.190255 O 3.661023 10.648255 6.069991 -0.198500 O 1.331093 9.767516 2.791488 -0.190255 O 10.648255 2.426478 6.392009 -0.198483 O 9.767516 4.756407 9.670512 -0.190335 O 7.614245 3.661023 6.392009 -0.198482 O 8.494985 1.331093 9.670512 -0.190335 O 9.748523 4.560755 18.854009 -0.198529 O 7.418593 3.680016 22.132512 -0.190261 O 8.513978 1.526745 18.854009 -0.198530 O 10.843907 2.407484 22.132512 -0.190261 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 9.131250 9.131250 23.025788 0.579158 150.048968 0.34651796E+04 0.12986610E+06 23.956259 19.984406 0.845579 1.942949 0.998299 66.846749 204.316772 0.378136 0.432203 -1.111316 0.000000 0.000000 0.028623 0.028623 -0.025434 0.000000 0.000000 -0.152704 -0.091714 -0.065191 -0.030571 0.095763 28.567658 29.088692 1.309978 0.000003 21.723070 0.000002 34.891212 4.642613 2 Mn 3.043750 3.043750 10.563788 0.578807 150.055236 0.34654081E+04 0.12987879E+06 23.958245 19.986103 0.845243 1.942801 0.998301 66.854099 204.352703 0.378085 0.432248 -1.111270 -0.000000 0.000000 0.028654 0.028654 0.025439 0.000000 0.000000 0.152750 -0.091893 -0.065184 -0.030631 0.095816 28.569928 21.725158 -1.309889 0.000001 29.090878 0.000000 34.893748 4.642829 3 Mn 3.043750 3.043750 1.898212 0.578951 150.052217 0.34652804E+04 0.12987157E+06 23.957138 19.985117 0.845405 1.942887 0.998300 66.849039 204.328913 0.378115 0.432221 -1.111298 -0.000000 0.000000 -0.028623 0.028623 -0.025443 -0.000000 -0.000000 -0.152827 -0.091733 -0.065249 -0.030578 0.095827 28.568794 29.089860 1.309954 0.000001 21.723754 0.000000 34.892766 -4.648472 4 Mn 9.131250 9.131250 14.360212 0.578323 150.043788 0.34650980E+04 0.12986732E+06 23.959524 19.987126 0.844604 1.942602 0.998305 66.855641 204.373207 0.378012 0.432331 -1.111191 -0.000000 0.000000 -0.028632 0.028632 0.025471 0.000000 -0.000000 0.152954 -0.092089 -0.065259 -0.030696 0.095955 28.571524 21.727606 -1.309685 -0.000003 29.091990 0.000005 34.894975 4.642352 5 H 11.236308 11.190043 21.741205 0.081933 1.102517 0.75847734E+01 0.74284941E+02 1.824542 1.650215 -1.160573 2.311949 0.995064 3.852850 11.165748 0.464492 1.346387 -0.692362 -0.005695 0.032218 0.024263 0.040732 0.006307 -0.002606 0.003529 -0.012507 -0.016988 -0.009739 -0.002275 0.012014 1.935986 1.543685 -0.190201 -0.201425 2.219740 0.640880 2.044532 0.000366 6 H 0.700063 11.428673 20.163516 0.146373 1.074067 0.78482095E+01 0.75437882E+02 1.642785 1.573610 -0.877602 2.481284 0.999437 3.086225 8.105283 0.538558 1.183191 -0.734866 0.015902 0.027990 -0.000829 0.032203 0.007258 -0.009117 0.004902 -0.015353 -0.015163 -0.016957 0.003760 0.013197 1.646263 1.596020 0.283572 -0.075450 1.933903 0.045829 1.408866 0.000262 7 H 12.099515 7.687295 18.977134 0.133014 1.080778 0.80803099E+01 0.79492434E+02 1.727057 1.652788 -1.301370 2.264497 0.995782 3.534825 9.893137 0.491101 1.267761 -0.710883 0.003578 -0.026342 -0.014854 0.030452 0.002573 -0.011907 0.003491 -0.016328 -0.016919 -0.018035 0.006345 0.011691 1.744967 1.565829 -0.005779 -0.219243 1.860517 0.390879 1.808555 0.000195 8 H 10.486327 7.608158 20.597194 0.078553 1.115504 0.80180563E+01 0.79661880E+02 1.842667 1.702169 -1.159549 2.313757 0.994626 3.888736 11.367157 0.454943 1.355089 -0.690943 -0.023885 -0.039283 0.002167 0.046026 0.009938 -0.009511 0.010081 -0.013744 -0.038724 -0.023181 0.003841 0.019339 1.914442 1.864425 0.600338 -0.180029 2.312203 -0.144967 1.566697 0.000651 9 H 2.122103 7.883313 18.174581 0.099447 1.326963 0.11049482E+02 0.11626912E+03 1.927589 1.888236 -1.039456 2.374993 0.996204 3.633199 10.147045 0.481041 1.210046 -0.727128 0.010996 -0.029392 0.018095 0.036225 -0.006204 -0.002626 -0.001359 -0.029570 0.015892 -0.019015 0.005547 0.013469 1.944597 1.962191 -0.188488 0.017894 1.948715 -0.308406 1.922885 0.000029 10 H 1.120100 8.436058 17.092879 0.101115 1.015427 0.76268795E+01 0.74945785E+02 1.750022 1.672768 -1.174063 2.315527 0.993830 3.816482 11.149038 0.453054 1.375801 -0.687299 -0.029051 -0.004171 -0.024770 0.038404 -0.003522 0.009598 -0.001282 0.008331 -0.015790 -0.010608 -0.002435 0.013044 1.808544 2.128356 0.143304 0.258089 1.433749 0.108014 1.863525 0.000059 11 H 3.966615 7.300130 16.484734 0.095817 1.370181 0.11418267E+02 0.12148698E+03 1.993015 1.939675 -0.971089 2.400826 0.997114 3.694190 10.472053 0.465894 1.235632 -0.721268 0.014280 -0.025043 0.017553 0.033752 0.001578 0.002970 -0.007970 -0.012538 -0.035115 -0.014879 0.000309 0.014570 2.022452 1.905687 -0.244015 0.330661 2.002358 -0.178841 2.159313 0.000041 12 H 4.191853 8.302133 15.293366 0.106980 1.080241 0.83768159E+01 0.84718086E+02 1.854298 1.774336 -1.443610 2.185835 0.991436 4.076242 12.292510 0.429719 1.409367 -0.679540 0.021362 0.013093 -0.024193 0.034829 0.006747 0.008013 0.000674 0.012750 0.017429 -0.012611 -0.001235 0.013846 1.915003 2.055132 0.243120 -0.388031 1.766855 -0.042970 1.923021 0.001533 13 H 0.675713 6.094805 14.064613 0.135061 1.067498 0.75019533E+01 0.73085103E+02 1.778262 1.639258 -1.153604 2.343995 0.995724 3.576867 10.252403 0.468058 1.343234 -0.694543 -0.029410 0.003938 0.010568 0.031498 0.005496 -0.003614 0.009477 0.021646 -0.001334 -0.017773 0.005219 0.012554 1.856656 2.426200 -0.223983 -0.326516 1.481012 0.201773 1.662756 0.000228 14 H 4.611890 6.518495 14.176771 0.132802 1.221478 0.90280772E+01 0.91588350E+02 1.883855 1.750405 -1.540974 2.144000 0.993704 3.809321 10.933300 0.474404 1.272661 -0.708066 0.024609 0.009226 0.007824 0.027422 -0.010233 -0.002559 0.011667 0.010763 0.001901 -0.016855 0.000455 0.016400 1.951432 2.281949 0.376848 0.292353 1.808461 0.405805 1.763885 0.000660 15 H 0.937475 4.639893 12.334888 0.075607 1.335531 0.97128238E+01 0.10023216E+03 1.993048 1.809452 -1.264659 2.247733 0.995277 3.963433 11.428305 0.469532 1.264095 -0.710114 -0.032353 -0.016572 -0.010561 0.037853 -0.002596 -0.008408 0.002631 0.011879 -0.022654 -0.011218 -0.002639 0.013857 2.092292 2.456697 0.376214 0.519598 1.858815 0.387939 1.961364 0.000183 16 H 4.734858 4.861478 12.554219 0.095432 1.184884 0.84528910E+01 0.84410716E+02 1.875137 1.717740 -0.990510 2.405435 0.997684 3.621503 10.335448 0.468569 1.309003 -0.702623 0.042259 -0.017195 -0.011438 0.047035 0.000127 0.006213 0.012139 0.012311 -0.038347 -0.020887 0.006059 0.014828 1.950294 2.445720 -0.379201 -0.395715 1.717296 0.284126 1.687864 -0.000084 17 H 9.243260 6.306650 22.142482 0.138033 0.734917 0.52387235E+01 0.47048693E+02 1.441590 1.415250 -1.089929 2.377347 0.999062 3.417752 9.667974 0.475677 1.433746 -0.677586 -0.008370 -0.016719 -0.035584 0.040197 -0.001775 0.002069 0.004255 -0.009546 0.023279 -0.009463 -0.000398 0.009861 1.468090 1.355542 -0.011576 0.032694 1.559227 0.091067 1.489502 0.003155 18 H 7.026193 7.072457 21.741205 0.081933 1.102520 0.75847988E+01 0.74285253E+02 1.824545 1.650218 -1.160577 2.311946 0.995064 3.852857 11.165773 0.464492 1.346386 -0.692362 0.005696 -0.032218 0.024263 0.040732 0.006307 0.002606 -0.003529 -0.012507 -0.016989 -0.009739 -0.002275 0.012014 1.935989 1.543687 -0.190202 0.201426 2.219745 -0.640882 2.044536 0.000366 19 H 5.387438 6.833828 20.163516 0.146377 1.074064 0.78481805E+01 0.75437530E+02 1.642780 1.573606 -0.877600 2.481285 0.999437 3.086222 8.105270 0.538559 1.183189 -0.734867 -0.015902 -0.027990 -0.000829 0.032203 0.007258 0.009117 -0.004902 -0.015353 -0.015163 -0.016957 0.003760 0.013197 1.646258 1.596015 0.283570 0.075450 1.933897 -0.045829 1.408862 0.000262 20 H 6.162985 10.575205 18.977134 0.133014 1.080777 0.80802993E+01 0.79492307E+02 1.727057 1.652787 -1.301371 2.264497 0.995782 3.534822 9.893129 0.491101 1.267762 -0.710883 -0.003578 0.026342 -0.014854 0.030452 0.002573 0.011907 -0.003491 -0.016328 -0.016919 -0.018035 0.006344 0.011691 1.744967 1.565829 -0.005779 0.219244 1.860516 -0.390879 1.808555 0.000195 21 H 7.776173 10.654343 20.597194 0.078553 1.115504 0.80180548E+01 0.79661870E+02 1.842668 1.702170 -1.159551 2.313756 0.994626 3.888735 11.367158 0.454942 1.355090 -0.690943 0.023885 0.039283 0.002167 0.046026 0.009938 0.009511 -0.010081 -0.013744 -0.038724 -0.023181 0.003841 0.019339 1.914442 1.864425 0.600338 0.180029 2.312204 0.144967 1.566698 0.000651 22 H 3.965398 10.379188 18.174581 0.099449 1.326959 0.11049437E+02 0.11626852E+03 1.927584 1.888232 -1.039452 2.374995 0.996204 3.633191 10.147016 0.481041 1.210046 -0.727128 -0.010996 0.029392 0.018095 0.036225 -0.006204 0.002626 0.001359 -0.029570 0.015892 -0.019015 0.005546 0.013469 1.944592 1.962186 -0.188487 -0.017894 1.948711 0.308404 1.922880 0.000029 23 H 4.967400 9.826443 17.092879 0.101115 1.015426 0.76268674E+01 0.74945639E+02 1.750021 1.672766 -1.174063 2.315528 0.993830 3.816480 11.149031 0.453054 1.375801 -0.687299 0.029051 0.004171 -0.024770 0.038404 -0.003522 -0.009598 0.001282 0.008331 -0.015790 -0.010608 -0.002435 0.013044 1.808542 2.128353 0.143305 -0.258088 1.433749 -0.108014 1.863524 0.000059 24 H 2.120885 10.962370 16.484734 0.095818 1.370177 0.11418216E+02 0.12148629E+03 1.993009 1.939670 -0.971086 2.400828 0.997114 3.694182 10.472019 0.465895 1.235631 -0.721268 -0.014280 0.025043 0.017553 0.033752 0.001578 -0.002970 0.007970 -0.012538 -0.035116 -0.014879 0.000309 0.014570 2.022446 1.905682 -0.244014 -0.330659 2.002352 0.178840 2.159306 0.000041 25 H 1.895648 9.960368 15.293366 0.106981 1.080242 0.83768204E+01 0.84718138E+02 1.854298 1.774336 -1.443610 2.185835 0.991436 4.076243 12.292511 0.429720 1.409366 -0.679540 -0.021362 -0.013093 -0.024193 0.034829 0.006747 -0.008013 -0.000674 0.012750 0.017429 -0.012611 -0.001235 0.013846 1.915002 2.055131 0.243120 0.388030 1.766854 0.042970 1.923021 0.001533 26 H 5.411788 -0.007305 14.064613 0.135061 1.067497 0.75019492E+01 0.73085052E+02 1.778262 1.639258 -1.153603 2.343996 0.995724 3.576864 10.252393 0.468058 1.343235 -0.694543 0.029410 -0.003938 0.010568 0.031498 0.005496 0.003614 -0.009477 0.021646 -0.001334 -0.017773 0.005219 0.012554 1.856656 2.426199 -0.223983 0.326515 1.481012 -0.201773 1.662755 0.000228 27 H 1.475610 11.744005 14.176771 0.132803 1.221478 0.90280823E+01 0.91588414E+02 1.883855 1.750405 -1.540974 2.144000 0.993704 3.809320 10.933298 0.474404 1.272661 -0.708066 -0.024609 -0.009226 0.007824 0.027422 -0.010233 0.002558 -0.011667 0.010763 0.001901 -0.016855 0.000455 0.016400 1.951432 2.281950 0.376848 -0.292353 1.808461 -0.405805 1.763885 0.000660 28 H 5.150025 1.447608 12.334888 0.075607 1.335531 0.97128265E+01 0.10023219E+03 1.993048 1.809451 -1.264659 2.247732 0.995277 3.963433 11.428303 0.469532 1.264094 -0.710114 0.032353 0.016572 -0.010561 0.037853 -0.002596 0.008408 -0.002631 0.011879 -0.022654 -0.011218 -0.002639 0.013857 2.092292 2.456698 0.376214 -0.519598 1.858815 -0.387939 1.961364 0.000183 29 H 1.352643 1.226023 12.554219 0.095433 1.184884 0.84528895E+01 0.84410707E+02 1.875137 1.717740 -0.990511 2.405435 0.997684 3.621504 10.335455 0.468568 1.309004 -0.702622 -0.042258 0.017195 -0.011438 0.047035 0.000127 -0.006213 -0.012139 0.012311 -0.038347 -0.020887 0.006059 0.014828 1.950294 2.445721 -0.379202 0.395715 1.717297 -0.284126 1.687865 -0.000084 30 H 9.019240 11.955850 22.142482 0.138033 0.734916 0.52387113E+01 0.47048562E+02 1.441589 1.415250 -1.089929 2.377347 0.999062 3.417749 9.667968 0.475676 1.433748 -0.677586 0.008370 0.016719 -0.035584 0.040197 -0.001775 -0.002069 -0.004255 -0.009546 0.023279 -0.009463 -0.000398 0.009861 1.468090 1.355541 -0.011575 -0.032694 1.559226 -0.091066 1.489501 0.003155 31 H 0.984958 5.148808 9.279205 0.081964 1.102413 0.75838611E+01 0.74273676E+02 1.824425 1.650114 -1.160605 2.311958 0.995065 3.852570 11.164714 0.464508 1.346383 -0.692363 -0.032217 -0.005683 0.024278 0.040738 -0.006304 -0.003527 -0.002603 0.012505 -0.016986 -0.009733 -0.002278 0.012011 1.935856 2.219596 0.190185 -0.640831 1.543586 -0.201401 2.044387 0.000415 32 H 0.746328 6.787563 7.701516 0.146343 1.074031 0.78477725E+01 0.75432001E+02 1.642697 1.573525 -0.877645 2.481264 0.999436 3.086124 8.104706 0.538598 1.183130 -0.734882 -0.027990 0.015908 -0.000805 0.032205 -0.007255 -0.004906 -0.009115 0.015351 -0.015164 -0.016955 0.003759 0.013196 1.646174 1.933807 -0.283564 -0.045823 1.595930 -0.075440 1.408785 0.000275 33 H 4.487705 6.012015 6.515134 0.132954 1.080840 0.80808096E+01 0.79497745E+02 1.727052 1.652784 -1.301209 2.264542 0.995783 3.534869 9.892946 0.491131 1.267676 -0.710902 0.026350 0.003583 -0.014834 0.030450 -0.002582 -0.003494 -0.011907 0.016330 -0.016928 -0.018039 0.006345 0.011694 1.744962 1.860507 0.005782 -0.390874 1.565823 -0.219245 1.808556 0.000228 34 H 4.566842 4.398828 8.135194 0.078536 1.115651 0.80193482E+01 0.79678046E+02 1.842828 1.702304 -1.159700 2.313664 0.994624 3.889072 11.368433 0.454925 1.355085 -0.690942 0.039281 -0.023876 0.002175 0.046019 -0.009937 -0.010094 -0.009508 0.013733 -0.038733 -0.023186 0.003845 0.019340 1.914616 2.312433 -0.600421 0.144992 1.864589 -0.180059 1.566825 0.000639 35 H 4.291688 8.209603 5.712581 0.099496 1.326587 0.11045312E+02 0.11621312E+03 1.927155 1.887824 -1.039297 2.375106 0.996207 3.632546 10.144364 0.481119 1.209975 -0.727146 0.029390 0.010994 0.018122 0.036236 0.006203 0.001365 -0.002626 0.029570 0.015914 -0.019019 0.005552 0.013466 1.944153 1.948270 0.188429 0.308316 1.961731 0.017911 1.922456 0.000062 36 H 3.738943 7.207600 4.630879 0.101048 1.015653 0.76289751E+01 0.74971073E+02 1.750225 1.672951 -1.174056 2.315481 0.993828 3.816949 11.150531 0.453051 1.375724 -0.687313 0.004170 -0.029046 -0.024749 0.038387 0.003523 0.001285 0.009600 -0.008330 -0.015784 -0.010608 -0.002437 0.013045 1.808758 1.433899 -0.143342 -0.108044 2.128630 0.258118 1.863745 0.000050 37 H 4.874870 10.054115 4.022734 0.095906 1.369763 0.11413634E+02 0.12142323E+03 1.992445 1.939149 -0.970929 2.400927 0.997117 3.693512 10.468903 0.466014 1.235462 -0.721305 0.025044 0.014276 0.017571 0.033760 -0.001578 0.007978 0.002966 0.012540 -0.035131 -0.014886 0.000308 0.014578 2.021860 2.001787 0.243904 0.178783 1.905136 0.330499 2.158656 0.000044 38 H 3.872868 10.279353 2.831366 0.106948 1.080317 0.83775382E+01 0.84726513E+02 1.854321 1.774363 -1.443438 2.185895 0.991436 4.076277 12.292363 0.429738 1.409288 -0.679555 -0.013096 0.021360 -0.024184 0.034823 -0.006749 -0.000669 0.008009 -0.012764 0.017431 -0.012618 -0.001226 0.013844 1.915023 1.766867 -0.243112 0.042953 2.055163 -0.388028 1.923039 -0.001448 39 H 6.080195 6.763213 1.602613 0.135063 1.067527 0.75021495E+01 0.73086936E+02 1.778232 1.639231 -1.153523 2.344020 0.995724 3.576852 10.252099 0.468087 1.343154 -0.694559 -0.003935 -0.029404 0.010571 0.031493 -0.005494 -0.009477 -0.003613 -0.021638 -0.001332 -0.017770 0.005221 0.012549 1.856623 1.480988 0.223987 -0.201771 2.426150 -0.326521 1.662731 0.000142 40 H 5.656505 10.699390 1.714771 0.132830 1.221325 0.90265381E+01 0.91567187E+02 1.883557 1.750146 -1.540655 2.144138 0.993709 3.808872 10.931038 0.474492 1.272502 -0.708101 -0.009224 0.024607 0.007826 0.027419 0.010228 -0.011663 -0.002552 -0.010772 0.001893 -0.016854 0.000463 0.016391 1.951111 1.808175 -0.376759 -0.405707 2.281544 0.292292 1.763613 -0.000405 41 H 7.535108 7.024975 24.796888 0.075594 1.335679 0.97141544E+01 0.10024935E+03 1.993187 1.809568 -1.264804 2.247653 0.995276 3.963694 11.429267 0.469519 1.264085 -0.710115 0.016570 -0.032346 -0.010565 0.037848 0.002600 -0.002626 -0.008409 -0.011875 -0.022639 -0.011213 -0.002642 0.013855 2.092441 1.858938 -0.376248 -0.387978 2.456883 0.519646 1.961502 0.000230 42 H 7.313523 10.822358 0.092219 0.095434 1.185032 0.84541812E+01 0.84426662E+02 1.875265 1.717847 -0.990693 2.405336 0.997682 3.621735 10.336234 0.468564 1.308967 -0.702629 0.017196 0.042250 -0.011442 0.047029 -0.000128 -0.012137 0.006216 -0.012303 -0.038335 -0.020882 0.006057 0.014825 1.950430 1.717405 0.379237 -0.284153 2.445911 -0.395751 1.687972 -0.000047 43 H 5.868350 3.155760 9.680482 0.137984 0.735182 0.52410518E+01 0.47073804E+02 1.441776 1.415429 -1.089994 2.377240 0.999059 3.418316 9.669311 0.475725 1.433472 -0.677633 0.016722 -0.008372 -0.035569 0.040185 0.001772 -0.004258 0.002072 0.009553 0.023287 -0.009467 -0.000400 0.009867 1.468283 1.559438 0.011574 -0.091091 1.355704 0.032702 1.489706 0.003153 44 H 5.102543 0.938693 9.279205 0.081964 1.102414 0.75838786E+01 0.74273885E+02 1.824426 1.650115 -1.160606 2.311957 0.995065 3.852573 11.164723 0.464508 1.346383 -0.692364 0.032217 0.005683 0.024278 0.040738 -0.006304 0.003527 0.002603 0.012505 -0.016986 -0.009733 -0.002278 0.012011 1.935858 2.219599 0.190185 0.640832 1.543587 0.201401 2.044388 0.000415 45 H 5.341173 11.474938 7.701516 0.146345 1.074028 0.78477491E+01 0.75431719E+02 1.642693 1.573523 -0.877644 2.481264 0.999436 3.086121 8.104695 0.538598 1.183129 -0.734882 0.027990 -0.015908 -0.000805 0.032205 -0.007255 0.004906 0.009115 0.015351 -0.015164 -0.016955 0.003759 0.013196 1.646171 1.933803 -0.283562 0.045823 1.595927 0.075440 1.408783 0.000275 46 H 1.599795 0.075485 6.515134 0.132954 1.080839 0.80808052E+01 0.79497692E+02 1.727052 1.652783 -1.301210 2.264542 0.995783 3.534868 9.892943 0.491131 1.267677 -0.710902 -0.026350 -0.003583 -0.014834 0.030450 -0.002582 0.003494 0.011907 0.016330 -0.016928 -0.018039 0.006345 0.011694 1.744962 1.860507 0.005783 0.390874 1.565823 0.219245 1.808556 0.000228 47 H 1.520658 1.688673 8.135194 0.078536 1.115652 0.80193565E+01 0.79678147E+02 1.842828 1.702305 -1.159700 2.313663 0.994624 3.889073 11.368436 0.454925 1.355085 -0.690942 -0.039281 0.023876 0.002175 0.046019 -0.009937 0.010094 0.009508 0.013733 -0.038733 -0.023186 0.003845 0.019340 1.914616 2.312433 -0.600422 -0.144993 1.864590 0.180059 1.566826 0.000639 48 H 1.795813 10.052898 5.712581 0.099497 1.326584 0.11045278E+02 0.11621269E+03 1.927153 1.887822 -1.039296 2.375107 0.996207 3.632542 10.144354 0.481119 1.209976 -0.727146 -0.029390 -0.010994 0.018122 0.036236 0.006203 -0.001365 0.002626 0.029570 0.015914 -0.019019 0.005552 0.013466 1.944151 1.948268 0.188428 -0.308316 1.961728 -0.017911 1.922455 0.000062 49 H 2.348558 11.054900 4.630879 0.101048 1.015652 0.76289640E+01 0.74970944E+02 1.750225 1.672950 -1.174056 2.315481 0.993828 3.816947 11.150527 0.453051 1.375725 -0.687313 -0.004170 0.029046 -0.024749 0.038387 0.003523 -0.001285 -0.009600 -0.008330 -0.015784 -0.010608 -0.002437 0.013045 1.808758 1.433899 -0.143342 0.108044 2.128630 -0.258118 1.863745 0.000050 50 H 1.212630 8.208385 4.022734 0.095906 1.369765 0.11413653E+02 0.12142350E+03 1.992449 1.939152 -0.970929 2.400927 0.997117 3.693514 10.468918 0.466013 1.235464 -0.721305 -0.025045 -0.014276 0.017571 0.033760 -0.001578 -0.007978 -0.002966 0.012540 -0.035130 -0.014886 0.000308 0.014578 2.021863 2.001791 0.243905 -0.178784 1.905139 -0.330500 2.158659 0.000043 51 H 2.214633 7.983148 2.831366 0.106947 1.080318 0.83775427E+01 0.84726565E+02 1.854321 1.774363 -1.443437 2.185895 0.991436 4.076278 12.292364 0.429738 1.409288 -0.679555 0.013096 -0.021360 -0.024184 0.034823 -0.006749 0.000669 -0.008009 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0.74287527E+02 1.824567 1.650232 -1.160578 2.311941 0.995064 3.852904 11.165897 0.464493 1.346376 -0.692364 0.005693 -0.032211 -0.024267 0.040729 0.006307 -0.002608 0.003529 -0.012503 -0.016988 -0.009740 -0.002273 0.012013 1.936016 1.543705 -0.190206 -0.201430 2.219779 0.640900 2.044566 -0.000349 58 H 11.474938 0.746328 4.760484 0.146400 1.073859 0.78461500E+01 0.75411572E+02 1.642399 1.573262 -0.877620 2.481264 0.999437 3.085985 8.103753 0.538701 1.182978 -0.734915 -0.015906 -0.027985 0.000826 0.032200 0.007261 -0.009119 0.004901 -0.015351 -0.015170 -0.016959 0.003760 0.013199 1.645872 1.595650 0.283460 -0.075423 1.933396 0.045810 1.408569 -0.000242 59 H 0.075485 4.487705 5.946866 0.132970 1.080865 0.80810697E+01 0.79501192E+02 1.727096 1.652824 -1.301392 2.264466 0.995781 3.534940 9.893301 0.491118 1.267697 -0.710897 -0.003585 0.026344 0.014848 0.030451 0.002576 -0.011909 0.003495 -0.016332 -0.016923 -0.018040 0.006345 0.011694 1.745008 1.565866 -0.005783 -0.219257 1.860551 0.390888 1.808606 -0.000220 60 H 1.688673 4.566842 4.326806 0.078522 1.115568 0.80186338E+01 0.79668986E+02 1.842729 1.702225 -1.159559 2.313738 0.994625 3.888886 11.367662 0.454938 1.355080 -0.690945 0.023883 0.039277 -0.002171 0.046019 0.009938 -0.009513 0.010085 -0.013738 -0.038721 -0.023183 0.003845 0.019337 1.914507 1.864489 0.600359 -0.180044 2.312276 -0.144977 1.566756 -0.000628 61 H 10.052898 4.291688 6.749419 0.099453 1.326852 0.11048177E+02 0.11625101E+03 1.927414 1.888070 -1.039425 2.375014 0.996204 3.632998 10.146020 0.481087 1.209976 -0.727144 -0.010999 0.029392 -0.018099 0.036228 -0.006205 -0.002626 -0.001360 -0.029572 0.015894 -0.019017 0.005547 0.013470 1.944420 1.962009 -0.188465 0.017902 1.948533 -0.308368 1.922718 -0.000046 62 H 11.054900 3.738943 7.831121 0.101067 1.015607 0.76285614E+01 0.74966266E+02 1.750201 1.672928 -1.174141 2.315455 0.993828 3.816883 11.150417 0.453043 1.375762 -0.687306 0.029041 0.004173 0.024764 0.038393 -0.003521 0.009599 -0.001284 0.008328 -0.015789 -0.010609 -0.002435 0.013044 1.808733 2.128592 0.143331 0.258118 1.433881 0.108040 1.863728 -0.000043 63 H 8.208385 4.874870 8.439266 0.095807 1.370265 0.11419069E+02 0.12149684E+03 1.993030 1.939690 -0.971155 2.400779 0.997114 3.694288 10.472157 0.465915 1.235563 -0.721283 -0.014268 0.025046 -0.017553 0.033749 0.001581 0.002966 -0.007972 -0.012535 -0.035105 -0.014876 0.000307 0.014569 2.022469 1.905703 -0.244018 0.330670 2.002372 -0.178837 2.159331 0.000055 64 H 7.983148 3.872868 9.630634 0.106966 1.080117 0.83755615E+01 0.84701606E+02 1.854120 1.774178 -1.443309 2.185987 0.991437 4.075816 12.290655 0.429751 1.409327 -0.679549 -0.021358 -0.013092 0.024208 0.034837 0.006749 0.007999 0.000665 0.012763 0.017462 -0.012622 -0.001214 0.013835 1.914810 2.054902 0.243081 -0.387968 1.766690 -0.042968 1.922839 0.001535 65 H 11.499288 6.080195 10.859387 0.134980 1.067702 0.75037126E+01 0.73106058E+02 1.778434 1.639409 -1.153498 2.343987 0.995723 3.577272 10.253616 0.468058 1.343166 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1.875362 1.717927 -0.990743 2.405319 0.997681 3.621864 10.337049 0.468514 1.309092 -0.702604 -0.042245 0.017207 0.011449 0.047030 0.000128 0.006213 0.012143 0.012292 -0.038336 -0.020885 0.006065 0.014821 1.950539 2.446048 -0.379272 -0.395789 1.717502 0.284185 1.688066 -0.000076 69 H 2.931740 5.868350 2.781518 0.138019 0.735042 0.52398313E+01 0.47060747E+02 1.441689 1.415345 -1.089939 2.377306 0.999061 3.418036 9.668737 0.475692 1.433635 -0.677605 0.008373 0.016710 0.035584 0.040194 -0.001774 0.002071 0.004258 -0.009550 0.023287 -0.009466 -0.000400 0.009866 1.468194 1.355629 -0.011576 0.032698 1.559341 0.091079 1.489611 -0.003150 70 H 5.148808 5.102543 3.182795 0.081916 1.102550 0.75850183E+01 0.74287855E+02 1.824571 1.650235 -1.160581 2.311940 0.995064 3.852910 11.165919 0.464492 1.346376 -0.692364 -0.005693 0.032211 -0.024267 0.040729 0.006307 0.002608 -0.003529 -0.012503 -0.016988 -0.009740 -0.002273 0.012013 1.936020 1.543707 -0.190207 0.201431 2.219784 -0.640902 2.044570 -0.000349 71 H 6.787563 5.341173 4.760484 0.146402 1.073855 0.78461094E+01 0.75411067E+02 1.642393 1.573256 -0.877617 2.481265 0.999437 3.085979 8.103725 0.538703 1.182976 -0.734915 0.015906 0.027985 0.000826 0.032200 0.007261 0.009119 -0.004901 -0.015351 -0.015170 -0.016959 0.003760 0.013199 1.645865 1.595644 0.283459 0.075422 1.933387 -0.045810 1.408564 -0.000242 72 H 6.012015 1.599795 5.946866 0.132970 1.080865 0.80810724E+01 0.79501228E+02 1.727097 1.652824 -1.301393 2.264465 0.995781 3.534941 9.893305 0.491118 1.267697 -0.710897 0.003585 -0.026343 0.014848 0.030451 0.002576 0.011909 -0.003495 -0.016332 -0.016923 -0.018040 0.006345 0.011694 1.745008 1.565866 -0.005782 0.219257 1.860552 -0.390888 1.808607 -0.000220 73 H 4.398828 1.520658 4.326806 0.078522 1.115569 0.80186400E+01 0.79669064E+02 1.842730 1.702225 -1.159560 2.313737 0.994625 3.888889 11.367672 0.454938 1.355079 -0.690945 -0.023883 -0.039277 -0.002171 0.046019 0.009938 0.009513 -0.010085 -0.013737 -0.038721 -0.023183 0.003845 0.019337 1.914508 1.864489 0.600359 0.180044 2.312277 0.144978 1.566756 -0.000628 74 H 8.209603 1.795813 6.749419 0.099454 1.326852 0.11048169E+02 0.11625090E+03 1.927413 1.888068 -1.039424 2.375015 0.996204 3.632998 10.146018 0.481087 1.209975 -0.727145 0.010999 -0.029392 -0.018099 0.036228 -0.006205 0.002626 0.001360 -0.029572 0.015894 -0.019017 0.005547 0.013470 1.944418 1.962008 -0.188465 -0.017902 1.948531 0.308367 1.922716 -0.000046 75 H 7.207600 2.348558 7.831121 0.101067 1.015607 0.76285643E+01 0.74966299E+02 1.750201 1.672928 -1.174142 2.315455 0.993828 3.816884 11.150419 0.453043 1.375762 -0.687306 -0.029041 -0.004173 0.024764 0.038393 -0.003521 -0.009599 0.001284 0.008328 -0.015789 -0.010609 -0.002435 0.013044 1.808733 2.128592 0.143330 -0.258118 1.433881 -0.108039 1.863727 -0.000043 76 H 10.054115 1.212630 8.439266 0.095808 1.370263 0.11419050E+02 0.12149657E+03 1.993028 1.939687 -0.971154 2.400780 0.997114 3.694286 10.472147 0.465916 1.235563 -0.721283 0.014268 -0.025046 -0.017553 0.033749 0.001581 -0.002966 0.007972 -0.012535 -0.035105 -0.014876 0.000307 0.014569 2.022466 1.905701 -0.244017 -0.330669 2.002369 0.178836 2.159328 0.000055 77 H 10.279353 2.214633 9.630634 0.106966 1.080118 0.83755682E+01 0.84701689E+02 1.854121 1.774179 -1.443310 2.185986 0.991437 4.075816 12.290655 0.429751 1.409327 -0.679549 0.021358 0.013092 0.024208 0.034837 0.006749 -0.007999 -0.000665 0.012763 0.017462 -0.012622 -0.001214 0.013836 1.914811 2.054903 0.243081 0.387968 1.766691 0.042969 1.922838 0.001535 78 H 6.763213 0.007305 10.859387 0.134980 1.067702 0.75037167E+01 0.73106103E+02 1.778433 1.639409 -1.153500 2.343986 0.995723 3.577274 10.253620 0.468058 1.343165 -0.694557 -0.029399 0.003931 -0.010562 0.031486 0.005496 0.003614 -0.009482 0.021643 -0.001346 -0.017776 0.005222 0.012554 1.856838 2.426452 -0.224013 0.326558 1.481148 -0.201808 1.662915 0.000234 79 H 10.699390 0.430995 10.747229 0.132762 1.221418 0.90275186E+01 0.91580528E+02 1.883741 1.750312 -1.540602 2.144151 0.993708 3.809181 10.932482 0.474436 1.272605 -0.708080 0.024608 0.009229 -0.007816 0.027419 -0.010221 0.002559 -0.011670 0.010770 0.001864 -0.016852 0.000457 0.016395 1.951305 2.281776 0.376801 -0.292317 1.808353 -0.405765 1.763786 0.000667 80 H 7.024975 10.727393 12.589112 0.075553 1.335745 0.97147627E+01 0.10025835E+03 1.993355 1.809703 -1.264812 2.247649 0.995275 3.963935 11.430544 0.469466 1.264194 -0.710092 -0.032334 -0.016581 0.010568 0.037843 -0.002609 0.008409 -0.002632 0.011860 -0.022634 -0.011213 -0.002640 0.013853 2.092631 2.457109 0.376305 -0.519720 1.859104 -0.388044 1.961681 0.000189 81 H 10.822358 10.948978 12.369781 0.095375 1.185027 0.84541775E+01 0.84427587E+02 1.875363 1.717928 -0.990743 2.405319 0.997681 3.621865 10.337052 0.468514 1.309092 -0.702604 0.042245 -0.017207 0.011449 0.047030 0.000128 -0.006213 -0.012143 0.012292 -0.038336 -0.020885 0.006065 0.014820 1.950540 2.446050 -0.379272 0.395789 1.717503 -0.284185 1.688067 -0.000076 82 H 3.155760 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-0.003384 -0.019851 -0.008148 0.028000 12.070757 12.711963 0.927071 0.564754 11.150599 6.743864 12.349708 0.000490 118 C 3.836343 6.145940 13.824595 -0.290436 37.864000 0.49190740E+03 0.11968306E+05 9.876713 7.458315 -0.099499 1.930064 0.999164 31.592926 93.434808 0.593646 0.424062 -1.055753 0.020155 -0.003736 -0.030910 0.037089 -0.000143 0.008714 0.011885 0.007203 -0.000150 -0.015726 0.001179 0.014547 11.489531 11.501608 -0.135273 -0.584656 11.457927 6.689569 11.509059 0.000717 119 C 1.702065 5.014883 12.708997 0.102572 27.066416 0.31420539E+03 0.68651052E+04 7.992893 6.005874 0.144612 2.061162 0.999792 26.111095 74.261053 0.651182 0.430497 -1.047070 0.048649 0.005977 0.004139 0.049189 0.011537 0.003466 -0.037952 -0.025964 -0.032417 -0.039678 -0.005868 0.045546 9.285030 9.975138 -0.401299 -0.272136 8.420212 4.737204 9.459741 0.003437 120 C 3.896000 5.165853 12.817416 0.108387 27.229440 0.32514141E+03 0.71374927E+04 7.979459 6.071188 0.209700 2.085886 0.999791 25.842073 72.746565 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0.33226089E+03 0.70558599E+04 7.864572 5.567330 0.492636 2.292010 0.999362 22.209830 54.212729 0.824497 0.349821 -1.150630 0.169488 -0.058201 -0.023200 0.180699 0.046167 -0.087416 -0.109798 -0.016332 0.133960 -0.106216 -0.069078 0.175294 10.381752 5.599455 1.686407 -2.110829 12.956566 -7.925545 12.589234 0.001004 238 O 4.756407 8.494985 2.791488 -0.190255 32.162531 0.34957035E+03 0.75388303E+04 8.232047 5.790179 0.440861 2.283238 0.998824 22.279311 55.293904 0.789689 0.359650 -1.139574 0.010410 0.175366 -0.026541 0.177669 -0.060700 -0.115814 0.071435 0.006131 0.066348 -0.109767 -0.061477 0.171245 10.657099 11.808288 -1.888339 -7.865786 7.348757 2.023118 12.814252 0.000559 239 O 3.661023 10.648255 6.069991 -0.198500 30.433848 0.33226118E+03 0.70558675E+04 7.864574 5.567333 0.492635 2.292010 0.999362 22.209835 54.212746 0.824497 0.349821 -1.150630 -0.169489 0.058201 -0.023200 0.180699 0.046167 0.087416 0.109798 -0.016332 0.133960 -0.106216 -0.069078 0.175294 10.381751 5.599456 1.686404 2.110826 12.956568 7.925542 12.589230 0.001004 240 O 1.331093 9.767516 2.791488 -0.190255 32.162550 0.34957067E+03 0.75388391E+04 8.232052 5.790183 0.440863 2.283239 0.998824 22.279312 55.293918 0.789688 0.359651 -1.139573 -0.010411 -0.175366 -0.026541 0.177669 -0.060701 0.115814 -0.071435 0.006131 0.066347 -0.109767 -0.061477 0.171245 10.657106 11.808295 -1.888335 7.865792 7.348761 -2.023114 12.814261 0.000559 241 O 10.648255 2.426478 6.392009 -0.198483 30.435089 0.33227055E+03 0.70561285E+04 7.864886 5.567454 0.492619 2.292009 0.999362 22.209786 54.213169 0.824477 0.349826 -1.150624 0.058198 0.169469 0.023260 0.180687 -0.046175 -0.109800 0.087388 0.016367 0.133936 -0.106195 -0.069084 0.175280 10.382347 12.957394 -1.686528 -7.926162 5.599670 2.110937 12.589977 -0.000996 242 O 9.767516 4.756407 9.670512 -0.190335 32.166764 0.34961431E+03 0.75400450E+04 8.232892 5.790619 0.440881 2.283224 0.998824 22.280368 55.298218 0.789640 0.359660 -1.139562 -0.175384 0.010424 0.026598 0.177695 0.060706 0.071463 0.115820 -0.006094 0.066323 -0.109786 -0.061480 0.171266 10.658392 7.349463 1.888563 2.023462 11.809699 7.866976 12.816015 0.001488 243 O 7.614245 3.661023 6.392009 -0.198482 30.435063 0.33227051E+03 0.70561271E+04 7.864882 5.567454 0.492620 2.292009 0.999362 22.209781 54.213151 0.824477 0.349826 -1.150624 -0.058198 -0.169469 0.023260 0.180687 -0.046175 0.109800 -0.087388 0.016367 0.133936 -0.106195 -0.069084 0.175280 10.382338 12.957384 -1.686522 7.926153 5.599666 -2.110930 12.589964 -0.000996 244 O 8.494985 1.331093 9.670512 -0.190335 32.166774 0.34961424E+03 0.75400434E+04 8.232893 5.790618 0.440879 2.283224 0.998824 22.280372 55.298230 0.789641 0.359660 -1.139562 0.175384 -0.010424 0.026598 0.177695 0.060706 -0.071463 -0.115820 -0.006094 0.066323 -0.109786 -0.061480 0.171266 10.658395 7.349463 1.888570 -2.023470 11.809701 -7.866979 12.816019 0.001488 245 O 9.748523 4.560755 18.854009 -0.198529 30.438970 0.33231421E+03 0.70573067E+04 7.865582 5.567854 0.492483 2.291938 0.999362 22.211014 54.217615 0.824438 0.349831 -1.150617 -0.169506 0.058212 0.023175 0.180715 0.046171 -0.087432 -0.109803 -0.016318 0.133976 -0.106228 -0.069083 0.175311 10.383351 5.600128 1.686777 -2.111201 12.958840 -7.927070 12.591084 0.001016 246 O 7.418593 3.680016 22.132512 -0.190261 32.162886 0.34957181E+03 0.75388740E+04 8.232152 5.790214 0.440928 2.283262 0.998824 22.279234 55.293865 0.789681 0.359653 -1.139571 -0.010412 -0.175364 0.026527 0.177664 -0.060694 -0.115812 0.071435 0.006143 0.066340 -0.109763 -0.061477 0.171240 10.657310 11.808425 -1.888360 -7.866005 7.348843 2.023200 12.814661 -0.000556 247 O 8.513978 1.526745 18.854009 -0.198530 30.439020 0.33231444E+03 0.70573132E+04 7.865592 5.567857 0.492482 2.291938 0.999362 22.211020 54.217646 0.824437 0.349831 -1.150617 0.169506 -0.058212 0.023175 0.180715 0.046171 0.087432 0.109803 -0.016318 0.133976 -0.106228 -0.069083 0.175311 10.383369 5.600132 1.686783 2.111206 12.958865 7.927091 12.591110 0.001016 248 O 10.843907 2.407484 22.132512 -0.190261 32.162863 0.34957179E+03 0.75388733E+04 8.232148 5.790214 0.440929 2.283263 0.998824 22.279230 55.293852 0.789681 0.359653 -1.139571 0.010413 0.175364 0.026527 0.177664 -0.060694 0.115812 -0.071435 0.006143 0.066340 -0.109763 -0.061477 0.171240 10.657302 11.808416 -1.888356 7.865996 7.348840 -2.023196 12.814649 -0.000556 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 9.999060 The total net atomic charge of the unit cell is 0.000003 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= 144324 The rms potential error without charges in kcal/mol is= 7.59373 The rms potential error with partial charges in kcal/mol is= 0.90294 The RRMSE value at monopole order= 0.11891 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.88380 The RRMSE value at monopole order with cloud penetration is= 0.11639 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36804 The RRMSE value at dipole order= 0.04847 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35810 The RRMSE value at dipole order with cloud penetration= 0.04716 ****************************************************** 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.