177 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.822900 0.000000 0.000000 }, { -4.940940 18.566811 0.000000 }, { 4.940973 9.283389 16.079330 }] Mn 16.800577 7.020471 10.797913 0.990006 Mn 6.918658 15.124427 4.600457 0.990484 Mn 11.859613 5.705302 0.680960 0.990740 Mn -1.977644 20.829729 5.281417 0.990006 Mn 7.904275 12.725773 11.478873 0.990477 Mn 2.963320 22.144898 15.398370 0.990743 Mn 2.470487 4.641694 8.039665 1.098087 Mn 7.411467 13.925100 8.039665 1.096613 Mn -2.470470 9.283406 0.000000 1.097526 H 10.425954 16.884649 8.827552 0.109486 H 12.023865 18.650352 9.358170 0.127769 H 10.477831 15.659236 12.545093 0.104537 H 11.899349 17.366453 13.234897 0.127279 H 14.419250 22.560519 13.069279 0.131268 H 11.803006 20.831023 10.572159 0.125762 H 14.001238 18.530592 13.125557 0.128588 H 5.484987 17.769353 13.122341 0.108245 H 7.082896 17.346032 11.327888 0.129332 H 5.536873 21.601544 12.324806 0.105045 H 6.958389 21.345323 10.501410 0.126945 H 9.478280 18.604867 6.086026 0.130285 H 6.862036 17.307044 8.832376 0.124976 H 9.060276 20.668564 9.547906 0.127884 H 0.544026 21.046398 10.208767 0.109729 H 2.141932 19.704016 11.472602 0.128348 H 0.595904 18.439621 7.288760 0.104962 H 2.017417 16.988623 8.422353 0.126927 H 4.537305 14.535015 13.003354 0.130436 H 1.921068 17.562333 12.754125 0.125568 H 4.119303 16.501244 9.485197 0.128820 H 4.396979 10.965551 7.251778 0.109486 H 2.799068 9.199848 6.721160 0.127769 H 4.345102 12.190964 3.534237 0.104537 H 2.923584 10.483747 2.844433 0.127279 H 0.403683 5.289681 3.010051 0.131268 H 3.019927 7.019177 5.507171 0.125762 H 0.821695 9.319608 2.953773 0.128588 H 9.337946 10.080847 2.956989 0.108245 H 7.740037 10.504168 4.751442 0.129332 H 9.286060 6.248656 3.754524 0.105045 H 7.864544 6.504877 5.577920 0.126945 H 5.344653 9.245333 9.993304 0.130285 H 7.960897 10.543156 7.246954 0.124975 H 5.762657 7.181636 6.531424 0.127884 H 14.278907 6.803802 5.870563 0.109729 H 12.681001 8.146184 4.606728 0.128347 H 14.227029 9.410579 8.790570 0.104962 H 12.805516 10.861577 7.656977 0.126927 H 10.285628 13.315185 3.075976 0.130437 H 12.901865 10.287867 3.325205 0.125568 H 10.703630 11.348956 6.594133 0.128820 C 9.472838 14.957412 10.255397 0.653167 C 10.393342 16.093701 10.660596 -0.040730 C 10.757987 16.979339 9.689404 -0.103067 C 11.682937 18.084992 10.009383 -0.160979 C 12.013488 18.227027 11.380950 0.081941 C 10.781702 16.266371 11.911568 -0.094552 C 11.620679 17.302398 12.348925 -0.155267 C 15.495389 20.385415 14.280053 0.611993 C 14.374778 20.457827 13.241328 -0.022475 C 13.996796 21.800208 12.739653 -0.124654 C 13.024414 21.908825 11.792581 -0.007909 C 12.425568 20.761397 11.258747 -0.159231 C 12.781315 19.466361 11.784541 0.070485 C 13.770002 19.366099 12.784675 -0.158454 C 12.573800 23.228926 11.284474 0.591487 C 4.531877 19.969519 14.077453 0.650524 C 5.452379 19.752289 12.890799 -0.041465 C 5.817021 18.468394 12.609411 -0.100322 C 6.741970 18.192678 11.491897 -0.164276 C 7.072523 19.309472 10.683107 0.082529 C 5.840741 20.749327 12.115775 -0.095520 C 6.679718 20.610077 10.999870 -0.154120 C 10.554425 20.740977 7.364333 0.612180 C 9.433813 19.805209 7.820986 -0.023627 C 9.055828 18.699557 6.909288 -0.122446 C 8.083444 17.825059 7.288760 -0.009250 C 7.484598 17.936459 8.549380 -0.158779 C 7.840349 19.039327 9.408016 0.071140 C 8.829038 19.955599 8.994777 -0.157084 C 7.632827 16.724977 6.399573 0.592937 C -0.409086 20.773468 7.825810 0.651664 C 0.511415 19.854411 8.607265 -0.040299 C 0.876058 20.252667 9.859845 -0.103617 C 1.801006 19.422730 10.657380 -0.161668 C 2.131555 18.163901 10.094603 0.081246 C 0.899773 18.684702 8.131317 -0.095069 C 1.738748 17.787924 8.809865 -0.154387 C 5.613449 14.574008 10.514274 0.610133 C 4.492838 15.437364 11.096346 -0.022401 C 4.114853 15.200635 12.509719 -0.124040 C 3.142472 15.966516 13.077319 -0.007073 C 2.543629 17.002544 12.350533 -0.160697 C 2.899379 17.194712 10.966103 0.072024 C 3.888066 16.378702 10.379208 -0.159009 C 2.691855 15.746498 14.474613 0.592342 C 5.350095 12.892788 5.823933 0.653167 C 4.429591 11.756499 5.418734 -0.040730 C 4.064946 10.870861 6.389926 -0.103067 C 3.139996 9.765208 6.069947 -0.160979 C 2.809445 9.623173 4.698380 0.081941 C 4.041231 11.583829 4.167762 -0.094552 C 3.202254 10.547802 3.730405 -0.155267 C -0.672456 7.464785 1.799277 0.611993 C 0.448155 7.392373 2.838002 -0.022474 C 0.826137 6.049992 3.339677 -0.124654 C 1.798519 5.941375 4.286749 -0.007909 C 2.397365 7.088803 4.820583 -0.159231 C 2.041618 8.383839 4.294789 0.070485 C 1.052931 8.484101 3.294655 -0.158454 C 2.249133 4.621274 4.794856 0.591487 C 10.291056 7.880681 2.001877 0.650524 C 9.370554 8.097911 3.188531 -0.041465 C 9.005912 9.381806 3.469919 -0.100322 C 8.080963 9.657522 4.587433 -0.164276 C 7.750410 8.540728 5.396223 0.082529 C 8.982192 7.100873 3.963555 -0.095520 C 8.143215 7.240123 5.079460 -0.154120 C 4.268508 7.109223 8.714997 0.612180 C 5.389120 8.044991 8.258344 -0.023627 C 5.767105 9.150643 9.170042 -0.122446 C 6.739489 10.025141 8.790570 -0.009250 C 7.338335 9.913741 7.529950 -0.158779 C 6.982584 8.810873 6.671314 0.071140 C 5.993895 7.894601 7.084553 -0.157084 C 7.190106 11.125223 9.679757 0.592937 C 15.232019 7.076732 8.253520 0.651664 C 14.311518 7.995789 7.472065 -0.040299 C 13.946875 7.597533 6.219485 -0.103617 C 13.021927 8.427470 5.421950 -0.161668 C 12.691378 9.686299 5.984727 0.081246 C 13.923160 9.165498 7.948013 -0.095069 C 13.084185 10.062276 7.269465 -0.154387 C 9.209484 13.276192 5.565056 0.610133 C 10.330095 12.412836 4.982984 -0.022401 C 10.708080 12.649565 3.569611 -0.124040 C 11.680461 11.883684 3.002011 -0.007073 C 12.279304 10.847656 3.728797 -0.160697 C 11.923554 10.655488 5.113227 0.072025 C 10.934867 11.471498 5.700122 -0.159009 C 12.131078 12.103702 1.604717 0.592342 O 11.976438 23.373748 10.203943 -0.553496 O 15.840760 19.288116 14.730274 -0.540458 O 8.964413 14.923993 9.158786 -0.552620 O 9.195649 14.172035 11.184782 -0.604488 O 1.192774 21.535629 14.516419 -0.582159 O 12.815415 24.173047 12.109343 -0.542058 O 7.035462 15.716799 6.814420 -0.553525 O 10.899800 21.679529 8.089511 -0.541248 O 4.023450 19.036536 14.654701 -0.552150 O 4.254691 21.167078 14.292916 -0.602802 O 11.074709 20.370570 6.250036 -0.581417 O 7.874441 16.967275 5.169505 -0.543318 O 16.917393 16.609854 15.140297 -0.553911 O 5.958823 14.732755 9.338875 -0.540015 O -0.917510 21.739870 8.345172 -0.552621 O -0.686274 20.361286 6.680962 -0.603365 O 6.133731 13.794201 11.392205 -0.580734 O 17.756366 14.560078 14.879812 -0.542472 O 2.846495 4.476452 5.875387 -0.553496 O -1.017827 8.562084 1.349056 -0.540458 O 5.858520 12.926207 6.920544 -0.552621 O 5.627284 13.678165 4.894548 -0.604490 O 13.630159 6.314571 1.562911 -0.582157 O 2.007518 3.677153 3.969987 -0.542058 O 7.787471 12.133401 9.264910 -0.553524 O 3.923133 6.170671 7.989819 -0.541247 O 10.799483 8.813664 1.424629 -0.552150 O 10.568242 6.683122 1.786414 -0.602801 O 3.748224 7.479630 9.829294 -0.581417 O 6.948492 10.882925 10.909825 -0.543317 O -2.094460 11.240346 0.939033 -0.553911 O 8.864110 13.117445 6.740455 -0.540015 O 15.740443 6.110330 7.734158 -0.552621 O 15.509207 7.488914 9.398368 -0.603365 O 8.689202 14.055999 4.687125 -0.580736 O -2.933433 13.290122 1.199518 -0.542474 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 16.800577 7.020471 10.797913 0.990006 155.653086 0.37781192E+04 0.14283972E+06 22.771136 19.546697 0.026711 1.802277 0.999856 54.622380 160.788649 0.427199 0.379230 -1.163103 0.037741 0.075617 0.007845 0.084875 0.033883 0.059504 0.050115 -0.122724 -0.139935 -0.103167 -0.016349 0.119516 26.781874 23.895478 -5.200348 3.376367 30.160636 -9.834199 26.289510 4.740567 2 Mn 6.918658 15.124427 4.600457 0.990484 155.460055 0.37719181E+04 0.14254451E+06 22.751565 19.529602 0.025659 1.802318 0.999855 54.589803 160.650355 0.427427 0.379189 -1.163152 0.039126 -0.030044 -0.069155 0.084946 0.034988 -0.058737 0.031437 0.018607 0.282402 -0.102804 -0.015443 0.118248 26.758891 23.875107 5.522732 2.813143 35.743753 6.587189 20.657814 4.737092 3 Mn 11.859613 5.705302 0.680960 0.990740 155.319207 0.37674882E+04 0.14233205E+06 22.736276 19.516313 0.029561 1.803512 0.999856 54.569713 160.553927 0.427642 0.379118 -1.163233 0.038813 -0.043936 0.060703 0.084390 -0.068541 -0.000971 -0.081111 -0.067887 0.026058 -0.103153 -0.015551 0.118704 26.741720 23.863123 -0.323935 -6.182623 18.710516 3.236772 37.651522 4.737144 4 Mn -1.977644 20.829729 5.281417 0.990006 155.653075 0.37781194E+04 0.14283973E+06 22.771136 19.546699 0.026711 1.802277 0.999856 54.622377 160.788642 0.427199 0.379230 -1.163103 -0.037740 -0.075617 -0.007846 0.084875 0.033883 0.059503 0.050116 -0.122725 -0.139936 -0.103167 -0.016350 0.119517 26.781872 23.895474 -5.200346 3.376364 30.160636 -9.834196 26.289507 4.740567 5 Mn 7.904275 12.725773 11.478873 0.990477 155.460277 0.37719266E+04 0.14254492E+06 22.751597 19.529634 0.025655 1.802317 0.999855 54.589813 160.650466 0.427426 0.379189 -1.163152 -0.039125 0.030042 0.069159 0.084948 0.034986 -0.058736 0.031435 0.018608 0.282413 -0.102803 -0.015448 0.118251 26.758924 23.875130 5.522730 2.813147 35.743792 6.587197 20.657849 4.737092 6 Mn 2.963320 22.144898 15.398370 0.990743 155.319294 0.37674895E+04 0.14233211E+06 22.736282 19.516314 0.029561 1.803512 0.999856 54.569736 160.554005 0.427642 0.379118 -1.163233 -0.038814 0.043933 -0.060703 0.084389 -0.068543 -0.000972 -0.081109 -0.067884 0.026063 -0.103155 -0.015547 0.118702 26.741732 23.863135 -0.323940 -6.182634 18.710519 3.236778 37.651540 4.737143 7 Mn 2.470487 4.641694 8.039665 1.098087 140.750202 0.26702598E+04 0.93247833E+05 22.789005 17.651167 0.064027 1.832985 0.999875 51.701073 149.819462 0.400863 0.437547 -1.114026 0.000000 0.000000 0.000000 0.000000 0.002163 -0.018775 -0.058429 0.120766 0.107885 -0.103136 0.031337 0.071800 30.806358 24.869272 1.089432 2.432167 44.553756 -7.027397 22.996046 4.735502 8 Mn 7.411467 13.925100 8.039665 1.096613 140.835879 0.26725336E+04 0.93355910E+05 22.804764 17.663570 0.064953 1.832682 0.999897 51.767063 150.080003 0.400518 0.437789 -1.113767 -0.000000 0.000000 -0.000000 0.000000 -0.017159 0.007429 -0.020494 -0.015724 -0.301609 -0.103329 0.031555 0.071775 30.825719 24.880864 1.566321 -2.155223 34.500342 12.856062 33.095951 4.735571 9 Mn -2.470470 9.283406 0.000000 1.097526 140.859277 0.26732219E+04 0.93374286E+05 22.796676 17.658303 0.064649 1.832976 0.999886 51.717338 149.870050 0.400885 0.437416 -1.114144 0.000000 0.000000 -0.000000 0.000000 0.015340 0.011493 0.078459 0.085946 0.002717 -0.102986 0.031098 0.071888 30.813977 24.872328 -2.650773 -0.274259 22.307987 -5.817518 45.261616 4.735561 10 H 10.425954 16.884649 8.827552 0.109486 1.208944 0.93142969E+01 0.94780515E+02 1.847158 1.764002 -1.342784 2.236645 0.993921 3.702260 10.478241 0.480461 1.252793 -0.714245 -0.013492 -0.003508 -0.036164 0.038758 0.005054 -0.001444 0.000539 -0.004017 0.045320 -0.013071 -0.002123 0.015194 1.876486 1.770864 0.145608 0.405045 1.668241 0.126874 2.190353 -0.000106 11 H 12.023865 18.650352 9.358170 0.127769 0.961735 0.70452764E+01 0.67544573E+02 1.658770 1.593102 -0.975175 2.429992 0.997686 3.461462 9.831828 0.472926 1.350891 -0.693786 0.016722 0.022706 -0.030418 0.041478 0.012447 -0.002584 -0.004113 -0.007924 0.034817 -0.018869 0.004124 0.014745 1.682773 1.608949 0.292441 -0.154163 1.758756 -0.314236 1.680614 -0.000134 12 H 10.477831 15.659236 12.545093 0.104537 1.233268 0.92014199E+01 0.91902806E+02 1.781682 1.684603 -0.989226 2.398896 0.998249 3.371390 8.983898 0.530226 1.156569 -0.740108 -0.012376 -0.022128 0.027279 0.037242 0.006377 0.000539 -0.007083 -0.002249 0.047738 -0.015273 -0.002725 0.017998 1.797166 1.632435 0.329607 -0.110085 1.888998 -0.308634 1.870063 -0.000333 13 H 11.899349 17.366453 13.234897 0.127279 1.078010 0.76355194E+01 0.72571885E+02 1.609640 1.520821 -0.863312 2.476806 0.999308 3.112070 8.011600 0.567319 1.135922 -0.745660 0.011330 -0.000704 0.037612 0.039287 0.010991 0.005958 -0.005735 -0.008888 0.041379 -0.020682 0.004788 0.015894 1.649835 1.527588 0.156766 0.327556 1.355423 0.097023 2.066493 0.000032 14 H 14.419250 22.560519 13.069279 0.131268 1.129716 0.84268563E+01 0.83035509E+02 1.726138 1.647352 -1.223939 2.306391 0.996367 3.396623 9.241845 0.514718 1.207643 -0.725992 0.016383 0.036110 0.013722 0.041960 0.009742 0.001503 0.004493 -0.017326 -0.011586 -0.011140 -0.004943 0.016083 1.748356 1.646444 0.165727 0.298272 1.939591 0.134851 1.659034 -0.000223 15 H 11.803006 20.831023 10.572159 0.125762 1.010598 0.74194128E+01 0.72654634E+02 1.759890 1.666720 -1.345336 2.251616 0.993637 3.762907 11.096965 0.445477 1.404064 -0.681475 -0.024551 0.004636 -0.029268 0.038482 -0.000582 0.007798 0.002044 0.003326 -0.008247 -0.008658 0.000141 0.008517 1.821392 1.929704 0.010337 0.527323 1.634319 -0.094187 1.900152 -0.000102 16 H 14.001238 18.530592 13.125557 0.128588 1.050549 0.78763577E+01 0.77029285E+02 1.707881 1.642550 -1.089243 2.373368 0.997170 3.451299 9.645960 0.487565 1.284526 -0.708212 0.010573 -0.032353 0.013582 0.036646 -0.003996 0.001886 -0.004699 -0.019467 -0.014981 -0.008416 -0.005888 0.014304 1.729235 1.701274 -0.124619 0.228688 1.909185 -0.221727 1.577245 0.000046 17 H 5.484987 17.769353 13.122341 0.108245 1.212027 0.93374222E+01 0.95026981E+02 1.845980 1.762731 -1.327861 2.241693 0.994182 3.705244 10.470098 0.482292 1.247890 -0.715305 -0.013571 -0.030096 0.021265 0.039270 -0.003842 -0.003697 -0.009179 -0.019021 0.000040 -0.013110 -0.002061 0.015171 1.875289 1.769538 0.278089 -0.328443 1.948964 -0.289832 1.907364 -0.000106 18 H 7.082896 17.346032 11.327888 0.129332 0.955654 0.69949710E+01 0.66985019E+02 1.656779 1.591441 -0.987552 2.426911 0.997525 3.453572 9.824239 0.471073 1.357771 -0.692463 0.016628 -0.037043 -0.004596 0.040863 -0.008366 -0.009321 -0.003885 -0.021467 -0.006451 -0.018682 0.003966 0.014716 1.680676 1.607129 -0.278825 -0.175773 1.969224 0.190357 1.465676 -0.000134 19 H 5.536873 21.601544 12.324806 0.105045 1.231720 0.91890829E+01 0.91761674E+02 1.781453 1.684506 -0.993134 2.397871 0.998293 3.368753 8.980108 0.529679 1.157988 -0.739777 -0.012495 0.033977 0.005657 0.036641 -0.002658 -0.005782 -0.006318 -0.025856 -0.022784 -0.015404 -0.002921 0.018325 1.796890 1.632286 -0.259947 -0.230351 2.141513 0.162371 1.616870 -0.000333 20 H 6.958389 21.345323 10.501410 0.126945 1.081827 0.76692045E+01 0.72983232E+02 1.614712 1.525189 -0.874855 2.471970 0.999186 3.116223 8.031234 0.565855 1.137440 -0.745300 0.011406 0.032765 -0.018259 0.039205 -0.000342 -0.012577 -0.004285 -0.026239 -0.009935 -0.020831 0.004797 0.016034 1.655244 1.532242 0.206557 -0.301230 1.811008 -0.358514 1.622481 0.000032 21 H 9.478280 18.604867 6.086026 0.130285 1.130129 0.84296257E+01 0.83062244E+02 1.725895 1.647106 -1.220042 2.307828 0.996368 3.398024 9.242945 0.515045 1.206885 -0.726170 0.016665 -0.006284 -0.038460 0.042384 -0.003395 -0.009197 0.004166 -0.002741 0.032539 -0.011085 -0.005012 0.016097 1.748096 1.646162 0.175342 -0.292667 1.612056 0.054068 1.986070 -0.000223 22 H 6.862036 17.307044 8.832376 0.124976 1.011365 0.74273060E+01 0.72754840E+02 1.761212 1.667985 -1.342153 2.252406 0.993669 3.765697 11.108725 0.445135 1.404702 -0.681364 -0.024809 -0.027723 0.010304 0.038603 0.006990 -0.003479 -0.000114 0.006794 0.002735 -0.008570 0.000037 0.008533 1.822783 1.931066 0.451763 -0.272811 1.916762 -0.067870 1.620522 -0.000102 23 H 9.060276 20.668564 9.547906 0.127884 1.052119 0.78901581E+01 0.77192428E+02 1.709042 1.643549 -1.085157 2.374487 0.997126 3.453849 9.652561 0.487648 1.283840 -0.708358 0.010612 0.028226 0.021255 0.036893 0.003723 0.002526 0.009767 -0.010644 0.011494 -0.008471 -0.005822 0.014293 1.730441 1.702385 0.260731 -0.006324 1.853687 0.255083 1.635250 0.000046 24 H 0.544026 21.046398 10.208767 0.109729 1.208901 0.93119327E+01 0.94736015E+02 1.845795 1.762700 -1.340208 2.237387 0.994034 3.701141 10.468735 0.481152 1.251262 -0.714572 -0.013375 0.033176 0.015164 0.038853 -0.001234 0.005155 0.008656 -0.019685 -0.002050 -0.013026 -0.002030 0.015057 1.875085 1.769489 -0.423147 -0.076439 2.168143 0.162633 1.687622 -0.000107 25 H 2.141932 19.704016 11.472602 0.128348 0.957648 0.70082718E+01 0.67105374E+02 1.654799 1.589544 -0.974720 2.431063 0.997710 3.453183 9.804044 0.473145 1.351966 -0.693607 0.016545 0.014710 0.034679 0.041143 -0.003875 0.012035 0.007964 -0.014423 0.015376 -0.018810 0.003960 0.014850 1.678641 1.605167 -0.012671 0.328872 1.424992 0.122764 2.005764 -0.000134 26 H 0.595904 18.439621 7.288760 0.104962 1.229939 0.91712350E+01 0.91520670E+02 1.777757 1.681275 -0.985746 2.400688 0.998353 3.368327 8.970043 0.531048 1.155795 -0.740276 -0.012988 -0.012303 -0.032240 0.036871 -0.003859 0.005144 0.013555 -0.013236 0.015556 -0.015449 -0.002766 0.018215 1.793082 1.629047 -0.069252 0.339079 1.604264 0.145510 2.145936 -0.000332 27 H 2.017417 16.988623 8.422353 0.126927 1.082208 0.76729235E+01 0.73036276E+02 1.616117 1.526358 -0.879896 2.469896 0.999167 3.116391 8.035801 0.565126 1.138632 -0.745015 0.011258 -0.032116 -0.019359 0.039153 -0.010759 0.006588 0.009943 -0.016246 0.019900 -0.020850 0.004859 0.015991 1.656754 1.533469 -0.364756 -0.028428 1.982237 0.261429 1.454557 0.000032 28 H 4.537305 14.535015 13.003354 0.130436 1.129230 0.84205276E+01 0.82937600E+02 1.723769 1.645256 -1.221289 2.307534 0.996363 3.396171 9.231375 0.515864 1.205477 -0.726493 0.016373 -0.030065 0.024616 0.042165 -0.006269 0.007841 -0.008497 -0.010179 0.009625 -0.011233 -0.004965 0.016198 1.745908 1.644236 -0.340314 -0.005647 1.843249 -0.188429 1.750240 -0.000222 29 H 1.921068 17.562333 12.754125 0.125568 1.009593 0.74091099E+01 0.72507627E+02 1.756593 1.663936 -1.327876 2.258375 0.993881 3.758518 11.070065 0.446632 1.401324 -0.682005 -0.024473 0.022771 0.018684 0.038296 -0.006646 -0.004405 -0.001992 0.003483 -0.008911 -0.008726 -0.000119 0.008845 1.817795 1.925610 -0.460046 -0.253649 1.748673 0.161434 1.779102 -0.000102 30 H 4.119303 16.501244 9.485197 0.128820 1.047544 0.78479663E+01 0.76678713E+02 1.704405 1.639442 -1.083759 2.375984 0.997240 3.445905 9.624812 0.488115 1.284299 -0.708277 0.010489 0.004311 -0.034784 0.036586 0.000454 -0.004383 -0.004920 -0.002741 0.036004 -0.008448 -0.005776 0.014224 1.725672 1.698012 -0.135303 -0.221377 1.465594 -0.032767 2.013409 0.000045 31 H 4.396979 10.965551 7.251778 0.109486 1.208943 0.93142911E+01 0.94780443E+02 1.847157 1.764001 -1.342784 2.236646 0.993921 3.702259 10.478238 0.480461 1.252793 -0.714245 0.013492 0.003508 0.036164 0.038758 0.005054 -0.001444 0.000539 -0.004017 0.045320 -0.013071 -0.002123 0.015194 1.876486 1.770863 0.145608 0.405045 1.668240 0.126874 2.190353 -0.000106 32 H 2.799068 9.199848 6.721160 0.127769 0.961735 0.70452759E+01 0.67544569E+02 1.658770 1.593102 -0.975175 2.429992 0.997686 3.461462 9.831829 0.472926 1.350892 -0.693785 -0.016722 -0.022706 0.030418 0.041478 0.012447 -0.002584 -0.004113 -0.007924 0.034817 -0.018869 0.004124 0.014745 1.682773 1.608949 0.292441 -0.154163 1.758756 -0.314236 1.680614 -0.000134 33 H 4.345102 12.190964 3.534237 0.104537 1.233267 0.92014088E+01 0.91902662E+02 1.781680 1.684601 -0.989224 2.398897 0.998249 3.371389 8.983892 0.530226 1.156568 -0.740108 0.012376 0.022128 -0.027279 0.037242 0.006377 0.000539 -0.007083 -0.002249 0.047738 -0.015273 -0.002725 0.017998 1.797164 1.632434 0.329606 -0.110085 1.888996 -0.308634 1.870061 -0.000334 34 H 2.923584 10.483747 2.844433 0.127279 1.078010 0.76355257E+01 0.72571963E+02 1.609641 1.520821 -0.863312 2.476806 0.999308 3.112071 8.011605 0.567319 1.135923 -0.745660 -0.011330 0.000704 -0.037612 0.039287 0.010991 0.005958 -0.005735 -0.008888 0.041379 -0.020682 0.004788 0.015894 1.649836 1.527589 0.156767 0.327556 1.355424 0.097023 2.066495 0.000032 35 H 0.403683 5.289681 3.010051 0.131268 1.129718 0.84268724E+01 0.83035703E+02 1.726139 1.647354 -1.223940 2.306391 0.996367 3.396626 9.241854 0.514718 1.207643 -0.725992 -0.016383 -0.036110 -0.013722 0.041960 0.009742 0.001503 0.004493 -0.017326 -0.011586 -0.011140 -0.004943 0.016083 1.748358 1.646445 0.165728 0.298272 1.939592 0.134852 1.659036 -0.000223 36 H 3.019927 7.019177 5.507171 0.125762 1.010598 0.74194128E+01 0.72654634E+02 1.759890 1.666720 -1.345336 2.251616 0.993637 3.762907 11.096965 0.445477 1.404064 -0.681475 0.024551 -0.004636 0.029268 0.038482 -0.000582 0.007798 0.002044 0.003326 -0.008247 -0.008658 0.000141 0.008517 1.821392 1.929704 0.010337 0.527323 1.634319 -0.094187 1.900152 -0.000102 37 H 0.821695 9.319608 2.953773 0.128588 1.050549 0.78763570E+01 0.77029282E+02 1.707881 1.642550 -1.089243 2.373368 0.997170 3.451299 9.645962 0.487565 1.284527 -0.708212 -0.010573 0.032353 -0.013582 0.036646 -0.003996 0.001886 -0.004699 -0.019467 -0.014981 -0.008416 -0.005888 0.014304 1.729235 1.701274 -0.124619 0.228688 1.909186 -0.221727 1.577246 0.000046 38 H 9.337946 10.080847 2.956989 0.108245 1.212027 0.93374222E+01 0.95026981E+02 1.845980 1.762731 -1.327861 2.241693 0.994182 3.705244 10.470098 0.482292 1.247890 -0.715305 0.013571 0.030096 -0.021265 0.039270 -0.003842 -0.003697 -0.009179 -0.019021 0.000040 -0.013110 -0.002061 0.015171 1.875289 1.769538 0.278089 -0.328443 1.948964 -0.289832 1.907364 -0.000106 39 H 7.740037 10.504168 4.751442 0.129332 0.955653 0.69949664E+01 0.66984967E+02 1.656779 1.591441 -0.987551 2.426911 0.997525 3.453571 9.824237 0.471072 1.357772 -0.692463 -0.016628 0.037043 0.004596 0.040863 -0.008366 -0.009321 -0.003885 -0.021467 -0.006451 -0.018682 0.003966 0.014716 1.680676 1.607129 -0.278825 -0.175773 1.969223 0.190357 1.465675 -0.000134 40 H 9.286060 6.248656 3.754524 0.105045 1.231720 0.91890789E+01 0.91761615E+02 1.781452 1.684505 -0.993135 2.397870 0.998293 3.368753 8.980104 0.529680 1.157987 -0.739778 0.012495 -0.033977 -0.005657 0.036641 -0.002658 -0.005782 -0.006318 -0.025856 -0.022784 -0.015404 -0.002921 0.018325 1.796889 1.632285 -0.259946 -0.230351 2.141512 0.162371 1.616869 -0.000333 41 H 7.864544 6.504877 5.577920 0.126945 1.081827 0.76692056E+01 0.72983244E+02 1.614712 1.525189 -0.874855 2.471969 0.999186 3.116223 8.031234 0.565855 1.137440 -0.745300 -0.011406 -0.032765 0.018259 0.039205 -0.000342 -0.012577 -0.004285 -0.026239 -0.009935 -0.020831 0.004797 0.016034 1.655244 1.532242 0.206557 -0.301230 1.811008 -0.358514 1.622481 0.000032 42 H 5.344653 9.245333 9.993304 0.130285 1.130131 0.84296394E+01 0.83062422E+02 1.725897 1.647108 -1.220044 2.307827 0.996368 3.398026 9.242956 0.515044 1.206886 -0.726170 -0.016665 0.006284 0.038460 0.042384 -0.003395 -0.009197 0.004166 -0.002741 0.032539 -0.011085 -0.005012 0.016097 1.748099 1.646165 0.175343 -0.292667 1.612058 0.054068 1.986073 -0.000222 43 H 7.960897 10.543156 7.246954 0.124975 1.011365 0.74273089E+01 0.72754872E+02 1.761213 1.667985 -1.342154 2.252406 0.993669 3.765698 11.108727 0.445135 1.404702 -0.681364 0.024809 0.027723 -0.010304 0.038603 0.006990 -0.003479 -0.000114 0.006794 0.002735 -0.008570 0.000037 0.008533 1.822784 1.931067 0.451763 -0.272811 1.916763 -0.067870 1.620522 -0.000102 44 H 5.762657 7.181636 6.531424 0.127884 1.052119 0.78901578E+01 0.77192426E+02 1.709042 1.643549 -1.085157 2.374487 0.997126 3.453849 9.652562 0.487647 1.283841 -0.708358 -0.010612 -0.028226 -0.021255 0.036893 0.003723 0.002526 0.009767 -0.010644 0.011494 -0.008471 -0.005822 0.014293 1.730441 1.702385 0.260731 -0.006324 1.853687 0.255083 1.635250 0.000046 45 H 14.278907 6.803802 5.870563 0.109729 1.208901 0.93119327E+01 0.94736015E+02 1.845795 1.762700 -1.340207 2.237387 0.994034 3.701141 10.468735 0.481152 1.251262 -0.714572 0.013375 -0.033176 -0.015164 0.038853 -0.001234 0.005156 0.008656 -0.019685 -0.002050 -0.013026 -0.002030 0.015057 1.875085 1.769489 -0.423147 -0.076439 2.168143 0.162633 1.687622 -0.000107 46 H 12.681001 8.146184 4.606728 0.128347 0.957647 0.70082706E+01 0.67105365E+02 1.654800 1.589545 -0.974720 2.431062 0.997710 3.453183 9.804047 0.473144 1.351967 -0.693606 -0.016545 -0.014710 -0.034679 0.041143 -0.003875 0.012035 0.007964 -0.014423 0.015376 -0.018810 0.003960 0.014850 1.678641 1.605167 -0.012671 0.328872 1.424992 0.122765 2.005764 -0.000134 47 H 14.227029 9.410579 8.790570 0.104962 1.229940 0.91712409E+01 0.91520755E+02 1.777759 1.681276 -0.985746 2.400688 0.998353 3.368327 8.970048 0.531048 1.155796 -0.740276 0.012988 0.012303 0.032240 0.036871 -0.003859 0.005144 0.013555 -0.013236 0.015556 -0.015449 -0.002766 0.018215 1.793084 1.629048 -0.069252 0.339080 1.604266 0.145510 2.145938 -0.000332 48 H 12.805516 10.861577 7.656977 0.126927 1.082208 0.76729274E+01 0.73036322E+02 1.616117 1.526359 -0.879896 2.469896 0.999167 3.116392 8.035804 0.565126 1.138632 -0.745015 -0.011258 0.032116 0.019359 0.039153 -0.010759 0.006588 0.009943 -0.016246 0.019900 -0.020850 0.004859 0.015991 1.656754 1.533469 -0.364756 -0.028428 1.982237 0.261429 1.454557 0.000032 49 H 10.285628 13.315185 3.075976 0.130437 1.129228 0.84205037E+01 0.82937309E+02 1.723766 1.645254 -1.221286 2.307535 0.996363 3.396167 9.231362 0.515864 1.205477 -0.726493 -0.016373 0.030065 -0.024616 0.042165 -0.006269 0.007841 -0.008497 -0.010179 0.009625 -0.011233 -0.004965 0.016198 1.745906 1.644234 -0.340313 -0.005647 1.843247 -0.188429 1.750237 -0.000222 50 H 12.901865 10.287867 3.325205 0.125568 1.009592 0.74091086E+01 0.72507612E+02 1.756593 1.663936 -1.327875 2.258375 0.993881 3.758518 11.070065 0.446632 1.401324 -0.682005 0.024473 -0.022771 -0.018684 0.038296 -0.006646 -0.004405 -0.001992 0.003483 -0.008911 -0.008726 -0.000119 0.008845 1.817795 1.925610 -0.460046 -0.253649 1.748672 0.161434 1.779102 -0.000102 51 H 10.703630 11.348956 6.594133 0.128820 1.047545 0.78479707E+01 0.76678764E+02 1.704405 1.639442 -1.083759 2.375984 0.997240 3.445906 9.624814 0.488115 1.284299 -0.708277 -0.010489 -0.004311 0.034784 0.036586 0.000454 -0.004383 -0.004920 -0.002741 0.036004 -0.008448 -0.005776 0.014224 1.725672 1.698012 -0.135303 -0.221377 1.465594 -0.032767 2.013409 0.000045 52 C 9.472838 14.957412 10.255397 0.653167 21.888499 0.22374688E+03 0.45132912E+04 7.330087 5.359011 0.009119 2.080275 0.999484 21.301609 59.166808 0.630850 0.481331 -1.013189 -0.038637 -0.063174 -0.007271 0.074409 -0.080050 -0.045932 0.019079 0.030945 -0.063451 -0.076045 -0.033529 0.109574 9.207902 8.835985 5.063477 2.583254 10.583518 1.610175 8.204203 0.015583 53 C 10.393342 16.093701 10.660596 -0.040730 35.865082 0.41100451E+03 0.94783604E+04 9.456946 6.727871 0.026725 2.017461 0.999444 27.074296 75.785116 0.643101 0.412990 -1.071984 0.028185 0.034762 0.019357 0.048759 -0.005935 -0.005807 -0.008983 0.000864 -0.020436 -0.015509 0.005697 0.009812 12.389270 11.932218 7.701465 3.685290 14.354563 2.527199 10.881030 0.001658 54 C 10.757987 16.979339 9.689404 -0.103067 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11.601386 7.560185 2.989561 14.270696 1.767330 10.054533 0.002176 57 C 10.781702 16.266371 11.911568 -0.094552 33.303446 0.40137724E+03 0.92939932E+04 9.100964 6.756604 -0.034974 1.959777 0.999660 29.234272 84.715986 0.620185 0.426516 -1.052817 0.011000 0.033110 -0.014264 0.037693 -0.005371 -0.018018 -0.025707 -0.004506 0.014706 -0.033106 0.001876 0.031231 11.023578 10.883103 6.138918 3.635609 11.521323 2.409613 10.666308 0.002123 58 C 11.620679 17.302398 12.348925 -0.155267 34.114725 0.43400255E+03 0.10183892E+05 9.110093 6.933295 0.145014 2.014171 0.999712 29.510076 84.346578 0.628443 0.415354 -1.066462 -0.013317 -0.015509 -0.008634 0.022191 0.012749 0.017365 -0.002904 0.000610 0.092441 -0.031601 -0.005075 0.036676 10.795674 10.765477 6.235723 2.531056 11.920182 1.022116 9.701363 -0.000757 59 C 15.495389 20.385415 14.280053 0.611993 23.971018 0.25124648E+03 0.51927273E+04 7.687867 5.610061 0.125229 2.101765 0.999575 21.975228 60.849761 0.630876 0.469750 -1.024144 0.048988 0.008519 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9.258162 2.194981 -3.756339 7.177275 -1.192870 9.620527 0.065282 171 O 6.948492 10.882925 10.909825 -0.543317 27.684217 0.41602926E+03 0.93689586E+04 7.099684 6.157528 0.631106 2.253959 0.998884 26.796077 67.908095 0.795827 0.341759 -1.154468 -0.048478 -0.028805 -0.027482 0.062731 -0.022046 -0.023490 -0.007921 0.035784 0.115832 -0.051217 0.001706 0.049511 7.692315 4.920432 1.105026 -0.140516 8.038567 0.997853 10.117947 0.021556 172 O -2.094460 11.240346 0.939033 -0.553911 38.806508 0.55645326E+03 0.13549236E+05 9.222924 7.373522 -0.074799 2.031367 0.994356 27.929711 74.907916 0.686543 0.366398 -1.128447 0.007168 -0.000179 0.049704 0.050218 -0.019409 0.007552 0.037486 0.074670 -0.071500 -0.065345 0.011310 0.054036 11.254669 7.847032 -2.519289 -3.641884 10.044008 3.927621 15.872966 0.080248 173 O 8.864110 13.117445 6.740455 -0.540015 37.186801 0.51515848E+03 0.12243083E+05 8.861039 7.006888 0.342996 2.176415 0.996388 26.940125 70.230114 0.721133 0.357389 -1.141165 0.019201 -0.005928 -0.018706 0.027454 0.067909 -0.000624 0.007910 -0.018098 0.079674 -0.082086 0.025815 0.056271 10.971909 10.126276 -2.258669 -5.956175 8.125067 3.326444 14.664382 0.044471 174 O 15.740443 6.110330 7.734158 -0.552621 36.742477 0.52073851E+03 0.12433723E+05 8.836024 7.094006 0.190739 2.126548 0.994832 27.152304 71.410406 0.707832 0.362405 -1.134940 -0.017799 0.018983 0.012016 0.028663 0.034264 -0.056082 0.001577 -0.012237 -0.101161 -0.076347 0.009185 0.067162 10.732396 9.907051 -6.046199 0.558628 15.475139 -0.753970 6.814998 0.049422 175 O 15.509207 7.488914 9.398368 -0.603365 34.752781 0.51276919E+03 0.12201183E+05 8.367833 6.927601 0.277958 2.128285 0.998133 27.968649 73.525941 0.733417 0.350974 -1.143615 -0.006806 -0.013900 -0.063824 0.065674 0.044972 0.015256 0.000846 0.016154 0.019836 -0.050502 0.004249 0.046253 9.404858 8.858909 -1.840940 4.344282 6.880253 -1.425453 12.475412 0.055626 176 O 8.689202 14.055999 4.687125 -0.580736 32.338684 0.50109237E+03 0.11790673E+05 7.878549 6.779149 0.506376 2.211604 0.998325 27.274860 70.048526 0.756870 0.343925 -1.155689 0.037883 -0.018600 0.021461 0.047346 0.012505 0.042010 -0.027501 -0.022592 -0.034459 -0.061247 0.021101 0.040146 8.684349 9.256788 -4.349198 -0.022861 10.041053 -0.461553 6.755205 0.065338 177 O -2.933433 13.290122 1.199518 -0.542474 27.691096 0.41614319E+03 0.93720629E+04 7.101377 6.158852 0.632307 2.254317 0.998871 26.790104 67.892470 0.795657 0.341813 -1.154435 -0.048172 -0.010236 0.038504 0.062513 -0.009650 0.030278 -0.029095 -0.028353 -0.076056 -0.050966 0.001167 0.049799 7.694376 4.921601 -0.674584 -0.887127 8.736011 -1.399165 9.425515 0.021536 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 44.999852 The total net atomic charge of the unit cell is 0.000000 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= 561434 The rms potential error without charges in kcal/mol is= 5.40101 The rms potential error with partial charges in kcal/mol is= 1.05542 The RRMSE value at monopole order= 0.19541 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.05283 The RRMSE value at monopole order with cloud penetration is= 0.19493 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42880 The RRMSE value at dipole order= 0.07939 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41856 The RRMSE value at dipole order with cloud penetration= 0.07750 ****************************************************** 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.