236 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 20.096200 0.000000 0.000000 }, { -10.048100 17.403820 0.000000 }, { 0.000000 0.000000 26.914500 }] Mn -0.491453 13.633282 6.728625 1.228179 Mn 2.004495 11.012615 6.728625 1.228098 Mn -1.513043 10.161394 6.728625 1.228103 Mn 9.556647 3.770538 20.185875 1.228192 Mn 12.052595 6.391205 20.185875 1.228157 Mn 8.535057 7.242426 20.185875 1.228110 H -3.426402 14.667939 9.877622 0.112399 H -5.087353 15.111737 11.390216 0.114599 H -6.177572 11.260272 11.304090 0.118766 H -4.535712 10.842580 9.708060 0.116762 H -7.321046 15.371054 11.966187 0.121664 H 4.367909 13.037202 9.877622 0.112397 H 5.582724 14.253729 11.390216 0.114599 H 2.792367 17.123618 11.304090 0.118765 H 1.609706 15.910572 9.708060 0.116763 H 6.924146 16.058505 11.966187 0.121665 H -0.941507 7.102499 9.877622 0.112397 H -0.495371 5.442175 11.390216 0.114599 H 3.385205 6.423750 11.304090 0.118766 H 2.926007 8.054488 9.708060 0.116763 H 0.396900 3.378081 11.966187 0.121664 H -3.426402 14.667939 3.579629 0.112398 H -5.087353 15.111737 2.067034 0.114599 H -6.177572 11.260272 2.153160 0.118766 H -4.535712 10.842580 3.749190 0.116762 H -7.321046 15.371054 1.491063 0.121664 H 4.367909 13.037202 3.579629 0.112396 H 5.582724 14.253729 2.067034 0.114599 H 2.792367 17.123618 2.153160 0.118765 H 1.609706 15.910572 3.749190 0.116763 H 6.924146 16.058505 1.491063 0.121665 H -0.941507 7.102499 3.579629 0.112396 H -0.495371 5.442175 2.067034 0.114599 H 3.385205 6.423750 2.153160 0.118766 H 2.926007 8.054488 3.749190 0.116764 H 0.396900 3.378081 1.491063 0.121665 H 6.621698 2.735881 17.036878 0.112397 H 4.960747 2.292083 15.524284 0.114599 H 3.870528 6.143548 15.610410 0.118765 H 5.512388 6.561240 17.206440 0.116762 H 2.727054 2.032766 14.948313 0.121664 H 14.416009 4.366618 17.036878 0.112398 H 15.630824 3.150091 15.524284 0.114601 H 12.840467 0.280202 15.610410 0.118768 H 11.657806 1.493248 17.206440 0.116764 H 16.972246 1.345315 14.948313 0.121663 H 9.106593 10.301321 17.036878 0.112398 H 9.552729 11.961645 15.524284 0.114601 H 13.433305 10.980070 15.610410 0.118769 H 12.974107 9.349332 17.206440 0.116763 H 10.445000 14.025739 14.948313 0.121664 H 6.621698 2.735881 23.334872 0.112396 H 4.960747 2.292083 24.847466 0.114600 H 3.870528 6.143548 24.761340 0.118765 H 5.512388 6.561240 23.165310 0.116762 H 2.727054 2.032766 25.423437 0.121664 H 14.416009 4.366618 23.334872 0.112397 H 15.630824 3.150091 24.847466 0.114601 H 12.840467 0.280202 24.761340 0.118768 H 11.657806 1.493248 23.165310 0.116764 H 16.972246 1.345315 25.423437 0.121664 H 9.106593 10.301321 23.334872 0.112397 H 9.552729 11.961645 24.847466 0.114601 H 13.433305 10.980070 24.761340 0.118769 H 12.974107 9.349332 23.165310 0.116763 H 10.445000 14.025739 25.423437 0.121665 H -6.756342 11.702329 13.457250 0.115506 H 13.512685 0.000000 13.457250 0.115506 H 3.291758 5.701491 13.457250 0.115507 H -6.756342 11.702329 0.000000 0.115506 H 13.512685 0.000000 0.000000 0.115506 H 3.291758 5.701491 0.000000 0.115507 H 8.889554 15.397160 13.457250 0.118340 H -1.158546 2.006660 13.457250 0.118340 H 2.317092 0.000000 13.457250 0.118339 H 8.889554 15.397160 0.000000 0.118340 H -1.158546 2.006660 0.000000 0.118340 H 2.317092 0.000000 0.000000 0.118340 C -2.707159 12.421454 8.615870 0.641642 C -3.778086 12.723933 9.647233 -0.037952 C -3.978847 13.973179 10.159416 -0.092586 C -4.972202 14.243286 11.079085 -0.148673 C -5.795342 13.239434 11.539323 0.084379 C -5.625328 11.950507 11.016105 -0.158804 C -4.630466 11.696237 10.064677 -0.100455 C -6.877924 13.479607 12.533275 0.093210 C -7.562903 14.695263 12.557498 -0.218365 C 2.062774 13.537561 8.615870 0.641630 C 2.860192 14.313772 9.647233 -0.037952 C 4.042451 13.863013 10.159416 -0.092589 C 4.773048 14.588230 11.079085 -0.148674 C 4.315257 15.803017 11.539323 0.084379 C 3.114007 16.300244 11.016105 -0.158804 C 2.396371 15.565803 10.064677 -0.100453 C 5.064544 16.620474 12.533275 0.093210 C 6.459823 16.605855 12.557498 -0.218367 C 0.644385 8.848624 8.615870 0.641646 C 0.917894 7.769935 9.647233 -0.037963 C -0.063604 6.971448 10.159416 -0.092584 C 0.199153 5.976124 11.079085 -0.148672 C 1.480085 5.765189 11.539323 0.084382 C 2.511322 6.556889 11.016105 -0.158802 C 2.234095 7.545600 10.064677 -0.100453 C 1.813381 4.707559 12.533275 0.093208 C 1.103080 3.506522 12.557498 -0.218367 C -2.707159 12.421454 4.841380 0.641643 C -3.778086 12.723933 3.810017 -0.037952 C -3.978847 13.973179 3.297834 -0.092587 C -4.972202 14.243286 2.378165 -0.148673 C -5.795342 13.239434 1.917927 0.084379 C -5.625328 11.950507 2.441145 -0.158804 C -4.630466 11.696237 3.392573 -0.100454 C -6.877924 13.479607 0.923975 0.093210 C -7.562903 14.695263 0.899752 -0.218365 C 2.062774 13.537561 4.841380 0.641632 C 2.860192 14.313772 3.810017 -0.037952 C 4.042451 13.863013 3.297834 -0.092590 C 4.773048 14.588230 2.378165 -0.148674 C 4.315257 15.803017 1.917927 0.084379 C 3.114007 16.300244 2.441145 -0.158804 C 2.396371 15.565803 3.392573 -0.100453 C 5.064544 16.620474 0.923975 0.093210 C 6.459823 16.605855 0.899752 -0.218367 C 0.644385 8.848624 4.841380 0.641648 C 0.917894 7.769935 3.810017 -0.037963 C -0.063604 6.971448 3.297834 -0.092585 C 0.199153 5.976124 2.378165 -0.148672 C 1.480085 5.765189 1.917927 0.084382 C 2.511322 6.556889 2.441145 -0.158802 C 2.234095 7.545600 3.392573 -0.100453 C 1.813381 4.707559 0.923975 0.093208 C 1.103080 3.506522 0.899752 -0.218366 C 7.340941 4.982366 18.298630 0.641642 C 6.270014 4.679887 17.267267 -0.037955 C 6.069253 3.430641 16.755084 -0.092585 C 5.075898 3.160534 15.835415 -0.148673 C 4.252758 4.164386 15.375177 0.084381 C 4.422772 5.453313 15.898395 -0.158804 C 5.417634 5.707583 16.849823 -0.100454 C 3.170176 3.924213 14.381225 0.093210 C 2.485197 2.708557 14.357002 -0.218366 C 12.110874 3.866259 18.298630 0.641632 C 12.908292 3.090048 17.267267 -0.037954 C 14.090551 3.540807 16.755084 -0.092587 C 14.821148 2.815590 15.835415 -0.148672 C 14.363357 1.600803 15.375177 0.084381 C 13.162107 1.103576 15.898395 -0.158804 C 12.444471 1.838017 16.849823 -0.100452 C 15.112644 0.783346 14.381225 0.093209 C 16.507923 0.797965 14.357002 -0.218367 C 10.692485 8.555196 18.298630 0.641653 C 10.965994 9.633885 17.267267 -0.037963 C 9.984496 10.432372 16.755084 -0.092582 C 10.247253 11.427696 15.835415 -0.148671 C 11.528185 11.638631 15.375177 0.084385 C 12.559422 10.846931 15.898395 -0.158802 C 12.282195 9.858220 16.849823 -0.100452 C 11.861481 12.696261 14.381225 0.093207 C 11.151180 13.897298 14.357002 -0.218366 C 7.340941 4.982366 22.073120 0.641644 C 6.270014 4.679887 23.104483 -0.037955 C 6.069253 3.430641 23.616666 -0.092586 C 5.075898 3.160534 24.536335 -0.148674 C 4.252758 4.164386 24.996573 0.084381 C 4.422772 5.453313 24.473355 -0.158804 C 5.417634 5.707583 23.521927 -0.100453 C 3.170176 3.924213 25.990525 0.093210 C 2.485197 2.708557 26.014748 -0.218366 C 12.110874 3.866259 22.073120 0.641633 C 12.908292 3.090048 23.104483 -0.037954 C 14.090551 3.540807 23.616666 -0.092588 C 14.821148 2.815590 24.536335 -0.148673 C 14.363357 1.600803 24.996573 0.084381 C 13.162107 1.103576 24.473355 -0.158804 C 12.444471 1.838017 23.521927 -0.100451 C 15.112644 0.783346 25.990525 0.093209 C 16.507923 0.797965 26.014748 -0.218367 C 10.692485 8.555196 22.073120 0.641654 C 10.965994 9.633885 23.104483 -0.037963 C 9.984496 10.432372 23.616666 -0.092583 C 10.247253 11.427696 24.536335 -0.148671 C 11.528185 11.638631 24.996573 0.084385 C 12.559422 10.846931 24.473355 -0.158802 C 12.282195 9.858220 23.521927 -0.100452 C 11.861481 12.696261 25.990525 0.093207 C 11.151180 13.897298 26.014748 -0.218366 C -7.221369 12.507777 13.457250 -0.212908 C -8.606700 14.907242 13.457250 0.097990 C -9.343527 16.183464 13.457250 0.101125 C 14.442737 0.000000 13.457250 -0.212908 C 17.213400 0.000000 13.457250 0.097989 C 18.687054 0.000000 13.457250 0.101126 C 2.826731 4.896043 13.457250 -0.212909 C 1.441400 2.496578 13.457250 0.097990 C 0.704573 1.220356 13.457250 0.101126 C -7.221369 12.507777 0.000000 -0.212908 C -8.606700 14.907242 0.000000 0.097990 C -9.343527 16.183464 0.000000 0.101126 C 14.442737 0.000000 0.000000 -0.212908 C 17.213400 0.000000 0.000000 0.097989 C 18.687054 0.000000 0.000000 0.101127 C 2.826731 4.896043 0.000000 -0.212909 C 1.441400 2.496578 0.000000 0.097990 C 0.704573 1.220356 0.000000 0.101126 C 9.354982 16.203304 13.457250 -0.220953 C -0.693118 1.200516 13.457250 -0.220952 C 1.386236 0.000000 13.457250 -0.220953 C 9.354982 16.203304 0.000000 -0.220953 C -0.693118 1.200516 0.000000 -0.220953 C 1.386236 0.000000 0.000000 -0.220953 O -2.017658 13.385974 8.249294 -0.556619 O -2.605573 11.238169 8.247949 -0.560359 O 2.553323 12.458176 8.249294 -0.556593 O 0.987226 14.041228 8.247949 -0.560364 O -0.535664 8.963489 8.249294 -0.556605 O 1.618347 9.528243 8.247949 -0.560355 O -2.017658 13.385974 5.207956 -0.556619 O -2.605573 11.238169 5.209301 -0.560359 O 2.553323 12.458176 5.207956 -0.556593 O 0.987226 14.041228 5.209301 -0.560364 O -0.535664 8.963489 5.207956 -0.556605 O 1.618347 9.528243 5.209301 -0.560355 O 8.030442 4.017846 18.665206 -0.556613 O 7.442527 6.165651 18.666551 -0.560364 O 12.601423 4.945644 18.665206 -0.556598 O 11.035326 3.362592 18.666551 -0.560352 O 9.512436 8.440331 18.665206 -0.556600 O 11.666447 7.875577 18.666551 -0.560360 O 8.030442 4.017846 21.706544 -0.556614 O 7.442527 6.165651 21.705199 -0.560364 O 12.601423 4.945644 21.706544 -0.556598 O 11.035326 3.362592 21.705199 -0.560352 O 9.512436 8.440331 21.706544 -0.556600 O 11.666447 7.875577 21.705199 -0.560360 O -0.000000 11.602431 6.728625 -0.859422 O 10.048100 5.801389 20.185875 -0.859471 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 -0.491453 13.633282 6.728625 1.228179 143.855324 0.29205063E+04 0.10342493E+06 21.612201 17.136674 0.073760 1.858520 0.999089 49.275001 139.904697 0.458683 0.377074 -1.165975 -0.015059 0.077188 -0.000000 0.078644 -0.062154 0.000000 0.000000 -0.265032 -0.096316 -0.130316 -0.032105 0.162421 29.187058 39.673753 5.265610 0.000001 17.870381 -0.000000 30.017039 4.271171 2 Mn 2.004495 11.012615 6.728625 1.228098 143.893465 0.29214187E+04 0.10346608E+06 21.616372 17.139762 0.073391 1.858377 0.999090 49.280398 139.929339 0.458622 0.377092 -1.165952 0.074425 -0.025613 -0.000000 0.078709 -0.083688 0.000000 -0.000000 0.240070 -0.096351 -0.130270 -0.032117 0.162387 29.192785 18.764536 6.809897 -0.000000 38.790914 -0.000002 30.022906 4.270991 3 Mn -1.513043 10.161394 6.728625 1.228103 143.894041 0.29214269E+04 0.10346640E+06 21.616367 17.139740 0.073397 1.858370 0.999092 49.280616 139.929806 0.458624 0.377090 -1.165954 -0.059384 -0.051617 -0.000000 0.078681 0.145813 -0.000000 0.000000 0.024671 -0.096073 -0.130322 -0.032024 0.162346 29.192772 27.886967 -12.076702 0.000003 29.668490 -0.000003 30.022858 4.271220 4 Mn 9.556647 3.770538 20.185875 1.228192 143.855044 0.29205047E+04 0.10342492E+06 21.612239 17.136724 0.073670 1.858497 0.999089 49.274812 139.904467 0.458680 0.377076 -1.165972 -0.015071 -0.077205 0.000000 0.078662 0.062162 0.000000 0.000000 -0.265101 -0.096388 -0.130338 -0.032129 0.162467 29.187085 39.673741 -5.265674 0.000002 17.870466 -0.000000 30.017049 4.271106 5 Mn 12.052595 6.391205 20.185875 1.228157 143.887243 0.29212701E+04 0.10345910E+06 21.615297 17.138944 0.073531 1.858418 0.999090 49.280609 139.926998 0.458650 0.377075 -1.165970 0.074380 0.025593 0.000000 0.078660 0.083660 0.000000 -0.000000 0.240092 -0.096332 -0.130266 -0.032111 0.162377 29.191254 18.763673 -6.809495 -0.000000 38.788710 0.000002 30.021380 4.271030 6 Mn 8.535057 7.242426 20.185875 1.228110 143.894121 0.29214226E+04 0.10346634E+06 21.616504 17.139829 0.073393 1.858374 0.999092 49.280271 139.929418 0.458618 0.377094 -1.165949 -0.059402 0.051614 0.000000 0.078693 -0.145822 -0.000000 0.000000 0.024716 -0.096102 -0.130328 -0.032034 0.162362 29.192960 27.887140 12.076745 0.000002 29.668662 0.000002 30.023079 4.271220 7 H -3.426402 14.667939 9.877622 0.112399 1.200124 0.87072520E+01 0.85513564E+02 1.731115 1.623431 -0.963783 2.419450 0.998436 3.264657 8.540830 0.549458 1.135057 -0.745865 0.022596 0.030899 -0.010158 0.039605 0.007248 -0.006211 0.002066 -0.020127 -0.032243 -0.015692 -0.002084 0.017776 1.787707 1.918680 0.352090 -0.358636 1.836561 -0.142915 1.607878 -0.000274 8 H -5.087353 15.111737 11.390216 0.114599 1.145578 0.81551871E+01 0.78793900E+02 1.676871 1.570427 -0.864150 2.467059 0.999115 3.203714 8.314244 0.559004 1.134052 -0.746002 -0.002488 0.034575 0.009859 0.036040 0.005216 -0.011531 0.003809 -0.017994 -0.024965 -0.019457 0.004867 0.014590 1.739880 1.586278 -0.184631 -0.242447 2.088361 0.339277 1.545001 -0.000075 9 H -6.177572 11.260272 11.304090 0.118766 1.148596 0.82903955E+01 0.80559899E+02 1.693472 1.594900 -0.904747 2.452557 0.998921 3.206900 8.390395 0.547822 1.150597 -0.742109 -0.020964 -0.029343 0.009426 0.037274 0.006763 -0.010869 0.004227 -0.017119 -0.026394 -0.019367 0.004049 0.015318 1.743986 1.781797 0.307154 -0.376656 1.794524 -0.142535 1.655639 -0.000137 10 H -4.535712 10.842580 9.708060 0.116762 1.197970 0.86838468E+01 0.85364954E+02 1.741015 1.631019 -1.007880 2.403230 0.998237 3.262454 8.584583 0.542377 1.148781 -0.742420 0.002065 -0.038310 -0.013848 0.040788 0.007146 -0.005383 0.003743 -0.022663 -0.029394 -0.015465 -0.002995 0.018460 1.805127 1.585691 -0.188358 -0.248090 2.138675 0.375359 1.691016 -0.000273 11 H -7.321046 15.371054 11.966187 0.121664 1.225122 0.92601393E+01 0.93266955E+02 1.819887 1.725452 -1.122416 2.349428 0.996789 3.441793 9.416310 0.504401 1.205645 -0.727508 0.007823 0.024900 -0.023297 0.034985 -0.002276 -0.006748 -0.009253 -0.009744 0.002872 -0.012843 0.000334 0.012509 1.876385 1.736317 -0.040879 -0.319435 2.066530 -0.279923 1.826306 0.000040 12 H 4.367909 13.037202 9.877622 0.112397 1.200178 0.87077428E+01 0.85519732E+02 1.731179 1.623487 -0.963813 2.419433 0.998436 3.264724 8.541119 0.549443 1.135071 -0.745861 0.015462 -0.035017 -0.010157 0.039604 -0.012339 0.004894 0.004344 -0.002489 -0.032245 -0.015691 -0.002085 0.017776 1.787776 1.552225 -0.140493 0.055554 2.203167 0.382073 1.607937 -0.000265 13 H 5.582724 14.253729 11.390216 0.114599 1.145582 0.81552214E+01 0.78794294E+02 1.676872 1.570429 -0.864146 2.467059 0.999115 3.203718 8.314251 0.559004 1.134049 -0.746002 0.031187 -0.015133 0.009859 0.036040 -0.010399 0.009064 0.008081 -0.000037 -0.024965 -0.019457 0.004867 0.014590 1.739880 2.122735 -0.125091 0.415046 1.551904 0.040328 1.545001 -0.000069 14 H 2.792367 17.123618 11.304090 0.118765 1.148586 0.82903064E+01 0.80558808E+02 1.693463 1.594893 -0.904744 2.452558 0.998921 3.206879 8.390325 0.547823 1.150598 -0.742109 -0.014930 0.032827 0.009426 0.037274 -0.010794 0.009095 0.007300 -0.003154 -0.026394 -0.019367 0.004049 0.015318 1.743977 1.525332 -0.159089 0.064887 2.050972 0.397458 1.655629 -0.000138 15 H 1.609706 15.910572 9.708060 0.116763 1.197952 0.86836638E+01 0.85362605E+02 1.740988 1.630995 -1.007859 2.403243 0.998237 3.262422 8.584438 0.542385 1.148772 -0.742422 -0.034210 0.017366 -0.013849 0.040789 -0.013386 0.005933 0.002790 -0.001045 -0.029394 -0.015464 -0.002995 0.018459 1.805098 2.163514 -0.145270 0.449102 1.560792 0.027170 1.690988 -0.000283 16 H 6.924146 16.058505 11.966187 0.121665 1.225114 0.92600448E+01 0.93265614E+02 1.819863 1.725431 -1.122417 2.349427 0.996789 3.441787 9.416224 0.504411 1.205628 -0.727511 0.017652 -0.019224 -0.023298 0.034985 -0.003081 -0.004640 0.010471 0.008814 0.002873 -0.012843 0.000334 0.012509 1.876359 2.019348 -0.122544 -0.082702 1.783446 0.416593 1.826283 0.000043 17 H -0.941507 7.102499 9.877622 0.112397 1.200132 0.87073198E+01 0.85514418E+02 1.731125 1.623440 -0.963774 2.419453 0.998436 3.264662 8.540860 0.549455 1.135061 -0.745864 -0.038058 0.004119 -0.010158 0.039605 0.005091 0.001316 -0.006411 0.022616 -0.032244 -0.015692 -0.002084 0.017776 1.787718 2.162024 -0.211607 0.303090 1.593241 -0.239136 1.607890 -0.000261 18 H -0.495371 5.442175 11.390216 0.114599 1.145585 0.81552390E+01 0.78794527E+02 1.676877 1.570432 -0.864140 2.467063 0.999116 3.203721 8.314269 0.559003 1.134051 -0.746002 -0.028699 -0.019443 0.009859 0.036040 0.005184 0.002466 -0.011890 0.018030 -0.024965 -0.019456 0.004867 0.014590 1.739887 1.802951 0.309726 -0.172600 1.871702 -0.379608 1.545007 -0.000070 19 H 3.385205 6.423750 11.304090 0.118766 1.148611 0.82905381E+01 0.80561742E+02 1.693499 1.594923 -0.904742 2.452560 0.998921 3.206914 8.390493 0.547812 1.150610 -0.742106 0.035893 -0.003484 0.009426 0.037274 0.004031 0.001774 -0.011526 0.020272 -0.026394 -0.019367 0.004050 0.015317 1.744016 2.057382 -0.148071 0.311778 1.518999 -0.254934 1.655666 -0.000133 20 H 2.926007 8.054488 9.708060 0.116763 1.197998 0.86841104E+01 0.85368451E+02 1.741068 1.631065 -1.007840 2.403251 0.998237 3.262475 8.584768 0.542357 1.148811 -0.742413 0.032145 0.020944 -0.013847 0.040788 0.006241 -0.000550 -0.006534 0.023706 -0.029396 -0.015466 -0.002994 0.018460 1.805184 1.837364 0.333643 -0.201033 1.887121 -0.402553 1.691069 -0.000272 21 H 0.396900 3.378081 11.966187 0.121664 1.225114 0.92600561E+01 0.93265880E+02 1.819876 1.725442 -1.122415 2.349428 0.996789 3.441782 9.416259 0.504404 1.205642 -0.727508 -0.025475 -0.005675 -0.023297 0.034985 0.005357 0.011388 -0.001217 0.000930 0.002873 -0.012843 0.000334 0.012509 1.876373 1.948561 0.163424 0.402134 1.854263 -0.136677 1.826296 0.000042 22 H -3.426402 14.667939 3.579629 0.112398 1.200126 0.87072684E+01 0.85513777E+02 1.731118 1.623434 -0.963784 2.419449 0.998436 3.264658 8.540839 0.549457 1.135059 -0.745865 0.022596 0.030899 0.010158 0.039605 0.007248 0.006211 -0.002066 -0.020127 -0.032243 -0.015692 -0.002084 0.017776 1.787710 1.918684 0.352091 0.358638 1.836564 0.142915 1.607882 -0.000274 23 H -5.087353 15.111737 2.067034 0.114599 1.145579 0.81551890E+01 0.78793925E+02 1.676871 1.570427 -0.864150 2.467059 0.999115 3.203714 8.314245 0.559003 1.134052 -0.746002 -0.002488 0.034575 -0.009859 0.036040 0.005216 0.011531 -0.003809 -0.017994 -0.024965 -0.019457 0.004867 0.014590 1.739880 1.586278 -0.184631 0.242448 2.088362 -0.339277 1.545001 -0.000075 24 H -6.177572 11.260272 2.153160 0.118766 1.148596 0.82904007E+01 0.80559971E+02 1.693473 1.594902 -0.904747 2.452557 0.998921 3.206900 8.390399 0.547821 1.150598 -0.742109 -0.020964 -0.029343 -0.009426 0.037274 0.006763 0.010869 -0.004227 -0.017119 -0.026394 -0.019367 0.004049 0.015318 1.743988 1.781798 0.307154 0.376657 1.794525 0.142535 1.655640 -0.000137 25 H -4.535712 10.842580 3.749190 0.116762 1.197971 0.86838559E+01 0.85365070E+02 1.741016 1.631020 -1.007880 2.403230 0.998237 3.262455 8.584588 0.542377 1.148782 -0.742420 0.002065 -0.038310 0.013848 0.040788 0.007146 0.005383 -0.003743 -0.022663 -0.029394 -0.015465 -0.002995 0.018460 1.805129 1.585692 -0.188359 0.248091 2.138677 -0.375360 1.691018 -0.000273 26 H -7.321046 15.371054 1.491063 0.121664 1.225122 0.92601356E+01 0.93266911E+02 1.819887 1.725452 -1.122416 2.349428 0.996789 3.441792 9.416308 0.504401 1.205645 -0.727507 0.007823 0.024900 0.023297 0.034985 -0.002276 0.006748 0.009253 -0.009744 0.002872 -0.012843 0.000334 0.012509 1.876385 1.736317 -0.040879 0.319435 2.066530 0.279923 1.826306 0.000040 27 H 4.367909 13.037202 3.579629 0.112396 1.200178 0.87077416E+01 0.85519716E+02 1.731180 1.623487 -0.963814 2.419433 0.998436 3.264723 8.541116 0.549442 1.135072 -0.745861 0.015462 -0.035017 0.010157 0.039604 -0.012339 -0.004894 -0.004344 -0.002489 -0.032245 -0.015691 -0.002085 0.017776 1.787777 1.552225 -0.140493 -0.055554 2.203167 -0.382073 1.607938 -0.000265 28 H 5.582724 14.253729 2.067034 0.114599 1.145582 0.81552186E+01 0.78794261E+02 1.676872 1.570428 -0.864146 2.467059 0.999115 3.203717 8.314248 0.559004 1.134049 -0.746002 0.031187 -0.015133 -0.009859 0.036040 -0.010399 -0.009064 -0.008081 -0.000037 -0.024965 -0.019457 0.004867 0.014590 1.739880 2.122735 -0.125091 -0.415046 1.551904 -0.040328 1.545001 -0.000069 29 H 2.792367 17.123618 2.153160 0.118765 1.148586 0.82903025E+01 0.80558760E+02 1.693463 1.594892 -0.904744 2.452558 0.998921 3.206878 8.390322 0.547823 1.150598 -0.742109 -0.014930 0.032827 -0.009426 0.037274 -0.010794 -0.009095 -0.007300 -0.003154 -0.026394 -0.019367 0.004049 0.015318 1.743977 1.525332 -0.159089 -0.064887 2.050971 -0.397458 1.655628 -0.000138 30 H 1.609706 15.910572 3.749190 0.116763 1.197951 0.86836616E+01 0.85362570E+02 1.740987 1.630995 -1.007859 2.403243 0.998237 3.262422 8.584435 0.542386 1.148771 -0.742422 -0.034210 0.017366 0.013849 0.040789 -0.013386 -0.005933 -0.002790 -0.001046 -0.029394 -0.015464 -0.002995 0.018459 1.805097 2.163512 -0.145270 -0.449102 1.560792 -0.027170 1.690987 -0.000283 31 H 6.924146 16.058505 1.491063 0.121665 1.225114 0.92600424E+01 0.93265587E+02 1.819863 1.725431 -1.122417 2.349426 0.996789 3.441786 9.416222 0.504411 1.205628 -0.727511 0.017652 -0.019224 0.023298 0.034985 -0.003081 0.004640 -0.010471 0.008814 0.002873 -0.012843 0.000334 0.012509 1.876359 2.019348 -0.122544 0.082702 1.783446 -0.416593 1.826283 0.000043 32 H -0.941507 7.102499 3.579629 0.112396 1.200132 0.87073220E+01 0.85514440E+02 1.731125 1.623440 -0.963774 2.419453 0.998436 3.264662 8.540858 0.549455 1.135060 -0.745864 -0.038058 0.004119 0.010158 0.039605 0.005091 -0.001316 0.006411 0.022616 -0.032244 -0.015691 -0.002084 0.017775 1.787718 2.162024 -0.211607 -0.303091 1.593241 0.239136 1.607890 -0.000261 33 H -0.495371 5.442175 2.067034 0.114599 1.145583 0.81552227E+01 0.78794315E+02 1.676874 1.570429 -0.864140 2.467063 0.999116 3.203719 8.314256 0.559004 1.134050 -0.746002 -0.028699 -0.019443 -0.009859 0.036040 0.005184 -0.002466 0.011890 0.018030 -0.024965 -0.019456 0.004867 0.014590 1.739883 1.802947 0.309725 0.172600 1.871699 0.379607 1.545004 -0.000070 34 H 3.385205 6.423750 2.153160 0.118766 1.148609 0.82905178E+01 0.80561481E+02 1.693495 1.594920 -0.904741 2.452560 0.998921 3.206911 8.390477 0.547813 1.150609 -0.742106 0.035893 -0.003484 -0.009426 0.037274 0.004031 -0.001774 0.011526 0.020272 -0.026394 -0.019367 0.004049 0.015317 1.744012 2.057377 -0.148071 -0.311777 1.518996 0.254933 1.655663 -0.000133 35 H 2.926007 8.054488 3.749190 0.116764 1.197996 0.86840918E+01 0.85368212E+02 1.741065 1.631063 -1.007839 2.403251 0.998237 3.262472 8.584754 0.542358 1.148810 -0.742413 0.032145 0.020944 0.013847 0.040788 0.006241 0.000550 0.006534 0.023706 -0.029396 -0.015466 -0.002994 0.018460 1.805181 1.837360 0.333642 0.201032 1.887117 0.402552 1.691066 -0.000272 36 H 0.396900 3.378081 1.491063 0.121665 1.225113 0.92600505E+01 0.93265800E+02 1.819875 1.725441 -1.122415 2.349428 0.996789 3.441781 9.416252 0.504405 1.205641 -0.727508 -0.025475 -0.005675 0.023297 0.034985 0.005357 -0.011388 0.001217 0.000930 0.002873 -0.012843 0.000334 0.012509 1.876372 1.948560 0.163423 -0.402133 1.854261 0.136677 1.826294 0.000042 37 H 6.621698 2.735881 17.036878 0.112397 1.200144 0.87074301E+01 0.85515836E+02 1.731144 1.623455 -0.963780 2.419451 0.998436 3.264673 8.540926 0.549449 1.135068 -0.745863 0.022596 -0.030899 0.010158 0.039605 -0.007247 0.006210 0.002066 -0.020127 -0.032244 -0.015692 -0.002084 0.017775 1.787738 1.918715 -0.352101 0.358647 1.836595 -0.142919 1.607904 -0.000261 38 H 4.960747 2.292083 15.524284 0.114599 1.145578 0.81551740E+01 0.78793668E+02 1.676862 1.570419 -0.864149 2.467059 0.999115 3.203715 8.314216 0.559009 1.134042 -0.746004 -0.002488 -0.034575 -0.009859 0.036039 -0.005215 0.011530 0.003809 -0.017994 -0.024965 -0.019456 0.004867 0.014590 1.739871 1.586268 0.184630 0.242445 2.088351 0.339275 1.544992 -0.000072 39 H 3.870528 6.143548 15.610410 0.118765 1.148644 0.82908591E+01 0.80565835E+02 1.693551 1.594970 -0.904748 2.452556 0.998921 3.206952 8.390709 0.547795 1.150634 -0.742100 -0.020964 0.029342 -0.009426 0.037273 -0.006762 0.010870 0.004227 -0.017119 -0.026393 -0.019367 0.004050 0.015317 1.744071 1.781886 -0.307176 0.376688 1.794609 -0.142546 1.655718 -0.000125 40 H 5.512388 6.561240 17.206440 0.116762 1.198052 0.86846170E+01 0.85374945E+02 1.741146 1.631134 -1.007874 2.403233 0.998237 3.262540 8.585104 0.542334 1.148840 -0.742406 0.002065 0.038310 0.013847 0.040788 -0.007145 0.005383 0.003742 -0.022663 -0.029396 -0.015465 -0.002995 0.018460 1.805270 1.585809 0.188383 0.248125 2.138854 0.375406 1.691146 -0.000263 41 H 2.727054 2.032766 14.948313 0.121664 1.225095 0.92598597E+01 0.93263265E+02 1.819844 1.725414 -1.122410 2.349431 0.996789 3.441755 9.416106 0.504413 1.205628 -0.727511 0.007822 -0.024900 0.023298 0.034985 0.002276 0.006748 -0.009254 -0.009744 0.002874 -0.012843 0.000333 0.012510 1.876339 1.736276 0.040877 0.319423 2.066477 -0.279913 1.826263 0.000044 42 H 14.416009 4.366618 17.036878 0.112398 1.200148 0.87074655E+01 0.85516167E+02 1.731134 1.623447 -0.963815 2.419432 0.998436 3.264697 8.540954 0.549457 1.135052 -0.745866 0.015462 0.035017 0.010157 0.039604 0.012339 -0.004894 0.004345 -0.002488 -0.032244 -0.015691 -0.002085 0.017776 1.787727 1.552187 0.140488 -0.055551 2.203099 0.382054 1.607896 -0.000266 43 H 15.630824 3.150091 15.524284 0.114601 1.145571 0.81551159E+01 0.78792940E+02 1.676853 1.570411 -0.864144 2.467061 0.999115 3.203707 8.314177 0.559012 1.134039 -0.746005 0.031187 0.015133 -0.009859 0.036040 0.010399 -0.009064 0.008081 -0.000037 -0.024964 -0.019456 0.004867 0.014589 1.739860 2.122709 0.125091 -0.415039 1.551886 0.040326 1.544984 -0.000069 44 H 12.840467 0.280202 15.610410 0.118768 1.148617 0.82905994E+01 0.80562535E+02 1.693510 1.594934 -0.904743 2.452559 0.998921 3.206915 8.390522 0.547808 1.150616 -0.742104 -0.014930 -0.032827 -0.009426 0.037274 0.010793 -0.009095 0.007300 -0.003153 -0.026394 -0.019367 0.004050 0.015317 1.744027 1.525372 0.159095 -0.064891 2.051035 0.397477 1.655675 -0.000128 45 H 11.657806 1.493248 17.206440 0.116764 1.197966 0.86838081E+01 0.85364549E+02 1.741020 1.631024 -1.007852 2.403247 0.998237 3.262429 8.584539 0.542372 1.148792 -0.742417 -0.034210 -0.017366 0.013848 0.040789 0.013386 -0.005933 0.002791 -0.001044 -0.029392 -0.015465 -0.002994 0.018459 1.805132 2.163558 0.145273 -0.449116 1.560819 0.027172 1.691019 -0.000271 46 H 16.972246 1.345315 14.948313 0.121663 1.225094 0.92598485E+01 0.93263022E+02 1.819833 1.725404 -1.122416 2.349427 0.996789 3.441761 9.416082 0.504419 1.205616 -0.727514 0.017653 0.019224 0.023298 0.034985 0.003081 0.004640 0.010471 0.008814 0.002874 -0.012843 0.000333 0.012510 1.876327 2.019312 0.122542 0.082700 1.783416 0.416581 1.826252 0.000047 47 H 9.106593 10.301321 17.036878 0.112398 1.200145 0.87074309E+01 0.85515760E+02 1.731136 1.623448 -0.963780 2.419449 0.998436 3.264675 8.540899 0.549455 1.135058 -0.745865 -0.038057 -0.004119 0.010157 0.039604 -0.005091 -0.001316 -0.006411 0.022615 -0.032245 -0.015691 -0.002084 0.017775 1.787730 2.162042 0.211611 -0.303095 1.593249 -0.239137 1.607898 -0.000252 48 H 9.552729 11.961645 15.524284 0.114601 1.145568 0.81550853E+01 0.78792536E+02 1.676847 1.570406 -0.864142 2.467062 0.999116 3.203696 8.314131 0.559014 1.134036 -0.746006 -0.028699 0.019443 -0.009859 0.036040 -0.005184 -0.002466 -0.011890 0.018030 -0.024964 -0.019456 0.004867 0.014590 1.739854 1.802918 -0.309718 0.172596 1.871666 -0.379596 1.544980 -0.000066 49 H 13.433305 10.980070 15.610410 0.118769 1.148616 0.82905860E+01 0.80562402E+02 1.693513 1.594936 -0.904741 2.452560 0.998921 3.206902 8.390498 0.547805 1.150622 -0.742103 0.035893 0.003484 -0.009426 0.037273 -0.004031 -0.001774 -0.011526 0.020271 -0.026393 -0.019367 0.004050 0.015317 1.744032 2.057404 0.148073 -0.311783 1.519010 -0.254938 1.655680 -0.000125 50 H 12.974107 9.349332 17.206440 0.116763 1.197972 0.86838530E+01 0.85365015E+02 1.741015 1.631020 -1.007854 2.403243 0.998237 3.262446 8.584557 0.542377 1.148781 -0.742420 0.032145 -0.020944 0.013848 0.040788 -0.006240 0.000550 -0.006533 0.023706 -0.029394 -0.015464 -0.002995 0.018459 1.805128 1.837307 -0.333628 0.201024 1.887059 -0.402532 1.691017 -0.000273 51 H 10.445000 14.025739 14.948313 0.121664 1.225093 0.92598325E+01 0.93262745E+02 1.819825 1.725397 -1.122415 2.349428 0.996789 3.441759 9.416046 0.504423 1.205608 -0.727516 -0.025475 0.005676 0.023298 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0.40678412E+03 0.93584884E+04 11.151525 6.733901 -0.186774 1.950667 0.999052 26.365865 73.755379 0.636889 0.418024 -1.068556 0.003310 0.005734 -0.000000 0.006621 -0.000478 0.004774 -0.002756 0.000552 -0.056569 -0.019875 0.008877 0.010998 17.702585 15.644995 9.957605 -3.557234 27.143089 2.053779 10.319670 -0.000192 204 C 0.704573 1.220356 0.000000 0.101126 45.651760 0.40854847E+03 0.94095663E+04 11.233460 6.756120 -0.205380 1.944546 0.999011 26.372832 73.824008 0.634743 0.418969 -1.067917 -0.003011 -0.005216 -0.000000 0.006022 0.007409 -0.015490 0.008943 -0.008555 0.005983 -0.022574 0.007558 0.015016 17.833536 19.063635 8.096864 -0.237034 28.413158 0.136861 6.023816 0.000042 205 C 9.354982 16.203304 13.457250 -0.220953 42.336035 0.47873500E+03 0.11556509E+05 10.692491 7.343312 -0.026125 1.950097 0.999539 31.165888 91.485359 0.600696 0.422396 -1.057939 0.004965 0.008599 0.000000 0.009930 0.031351 0.003891 -0.002246 -0.036200 0.018461 -0.039717 0.006594 0.033123 14.931165 23.474445 -6.699880 0.348901 15.738066 -0.201440 5.580983 0.000003 206 C -0.693118 1.200516 13.457250 -0.220952 42.335985 0.47873389E+03 0.11556483E+05 10.692514 7.343324 -0.026123 1.950098 0.999539 31.165819 91.485337 0.600692 0.422399 -1.057937 0.004965 -0.008599 0.000001 0.009929 -0.031350 -0.003891 -0.002246 -0.036200 0.018462 -0.039717 0.006594 0.033123 14.931210 23.474506 6.699924 -0.348911 15.738129 -0.201446 5.580996 0.000003 207 C 1.386236 0.000000 13.457250 -0.220953 42.336032 0.47873417E+03 0.11556491E+05 10.692521 7.343326 -0.026122 1.950098 0.999539 31.165821 91.485345 0.600692 0.422399 -1.057937 -0.009930 -0.000000 0.000001 0.009930 -0.000000 0.000000 0.004493 0.072401 0.018460 -0.039717 0.006593 0.033124 14.931231 11.869921 -0.000009 -0.000000 27.342772 0.402884 5.581000 0.000000 208 C 9.354982 16.203304 0.000000 -0.220953 42.336022 0.47873487E+03 0.11556505E+05 10.692487 7.343310 -0.026124 1.950097 0.999539 31.165884 91.485332 0.600696 0.422396 -1.057939 0.004965 0.008599 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8.270433 6.688437 0.454885 2.200125 0.997766 27.067255 69.701398 0.750043 0.350214 -1.147931 -0.013475 -0.038377 0.032536 0.052086 0.021227 0.032824 -0.031261 0.027999 -0.010365 -0.058741 0.018310 0.040430 10.206212 13.101841 2.768911 -5.448238 7.526069 -1.459403 9.990725 0.012229 212 O -2.605573 11.238169 8.247949 -0.560359 35.106235 0.49294298E+03 0.11572559E+05 8.485584 6.786610 0.438764 2.193004 0.998041 27.162953 70.098234 0.744617 0.350381 -1.148232 0.010504 0.040999 0.034040 0.054314 -0.022004 0.043001 0.010044 -0.023221 -0.017995 -0.057588 0.018373 0.039215 10.630707 9.424359 -4.059366 -4.171917 12.037576 4.412432 10.430186 0.014443 213 O 2.553323 12.458176 8.249294 -0.556593 33.801638 0.47901762E+03 0.11169618E+05 8.270508 6.688483 0.455163 2.200216 0.997772 27.067133 69.701108 0.750040 0.350215 -1.147930 -0.026522 0.030850 0.032518 0.052082 0.001525 -0.043479 -0.012785 -0.050790 -0.010377 -0.058740 0.018311 0.040429 10.206322 6.522066 1.029912 1.460150 14.106259 5.448065 9.990642 0.012221 214 O 0.987226 14.041228 8.247949 -0.560364 35.105667 0.49293838E+03 0.11572435E+05 8.485515 6.786596 0.438791 2.193004 0.998043 27.163106 70.098792 0.744614 0.350383 -1.148229 0.030265 -0.029598 0.034045 0.054324 0.000958 -0.012805 -0.042243 0.049714 -0.017988 -0.057567 0.018353 0.039213 10.630558 14.899394 0.898156 5.907063 6.562167 1.406823 10.430113 0.014469 215 O -0.535664 8.963489 8.249294 -0.556605 33.802788 0.47903141E+03 0.11170030E+05 8.270703 6.688584 0.454841 2.200110 0.997771 27.067357 69.702199 0.750032 0.350216 -1.147929 0.039968 0.007535 0.032530 0.052081 -0.022745 0.010663 0.044073 0.022786 -0.010350 -0.058763 0.018319 0.040444 10.206632 11.318457 -3.799047 3.988336 9.310200 -3.988881 9.991238 0.012237 216 O 1.618347 9.528243 8.247949 -0.560355 35.106888 0.49295053E+03 0.11572797E+05 8.485707 6.786678 0.438722 2.192990 0.998044 27.163049 70.098998 0.744610 0.350383 -1.148229 -0.040762 -0.011391 0.034068 0.054331 0.021057 -0.030184 0.032228 -0.026527 -0.018105 -0.057590 0.018357 0.039232 10.630883 7.868808 3.161154 -1.735313 13.593169 -5.819485 10.430672 0.014484 217 O -2.017658 13.385974 5.207956 -0.556619 33.801232 0.47901226E+03 0.11169465E+05 8.270435 6.688438 0.454884 2.200125 0.997766 27.067256 69.701405 0.750043 0.350214 -1.147931 -0.013475 -0.038377 -0.032536 0.052086 0.021227 -0.032824 0.031261 0.027999 -0.010366 -0.058741 0.018310 0.040430 10.206214 13.101845 2.768911 5.448241 7.526071 1.459403 9.990728 0.012229 218 O -2.605573 11.238169 5.209301 -0.560359 35.106246 0.49294318E+03 0.11572565E+05 8.485586 6.786611 0.438764 2.193004 0.998041 27.162958 70.098251 0.744617 0.350381 -1.148232 0.010504 0.040999 -0.034040 0.054314 -0.022004 -0.043001 -0.010044 -0.023221 -0.017995 -0.057588 0.018373 0.039215 10.630710 9.424361 -4.059367 4.171919 12.037578 -4.412433 10.430189 0.014443 219 O 2.553323 12.458176 5.207956 -0.556593 33.801635 0.47901757E+03 0.11169616E+05 8.270507 6.688482 0.455163 2.200216 0.997772 27.067133 69.701105 0.750040 0.350215 -1.147931 -0.026522 0.030850 -0.032518 0.052082 0.001525 0.043479 0.012785 -0.050790 -0.010377 -0.058740 0.018311 0.040429 10.206321 6.522066 1.029911 -1.460150 14.106256 -5.448064 9.990641 0.012221 220 O 0.987226 14.041228 5.209301 -0.560364 35.105679 0.49293860E+03 0.11572441E+05 8.485516 6.786598 0.438791 2.193003 0.998043 27.163112 70.098812 0.744614 0.350383 -1.148229 0.030265 -0.029599 -0.034045 0.054324 0.000958 0.012805 0.042243 0.049714 -0.017988 -0.057567 0.018353 0.039213 10.630560 14.899397 0.898156 -5.907064 6.562168 -1.406824 10.430115 0.014469 221 O -0.535664 8.963489 5.207956 -0.556605 33.802784 0.47903137E+03 0.11170029E+05 8.270701 6.688583 0.454841 2.200110 0.997771 27.067359 69.702199 0.750033 0.350216 -1.147929 0.039968 0.007535 -0.032530 0.052081 -0.022745 -0.010663 -0.044073 0.022786 -0.010350 -0.058763 0.018319 0.040444 10.206629 11.318454 -3.799045 -3.988333 9.310197 3.988879 9.991235 0.012237 222 O 1.618347 9.528243 5.209301 -0.560355 35.106894 0.49295065E+03 0.11572801E+05 8.485707 6.786679 0.438721 2.192990 0.998044 27.163054 70.099013 0.744610 0.350382 -1.148229 -0.040762 -0.011391 -0.034068 0.054331 0.021057 0.030184 -0.032228 -0.026527 -0.018105 -0.057590 0.018357 0.039232 10.630883 7.868809 3.161154 1.735313 13.593167 5.819484 10.430671 0.014484 223 O 8.030442 4.017846 18.665206 -0.556613 33.801382 0.47901511E+03 0.11169551E+05 8.270474 6.688471 0.454880 2.200125 0.997766 27.067260 69.701559 0.750039 0.350216 -1.147929 -0.013477 0.038380 -0.032539 0.052090 -0.021229 -0.032824 -0.031256 0.028003 -0.010368 -0.058739 0.018308 0.040431 10.206259 13.101895 -2.768933 5.448262 7.526114 -1.459411 9.990768 0.012219 224 O 7.442527 6.165651 18.666551 -0.560364 35.107087 0.49295691E+03 0.11572983E+05 8.485780 6.786756 0.438767 2.193007 0.998040 27.163054 70.099095 0.744600 0.350386 -1.148226 0.010509 -0.041001 -0.034039 0.054315 0.022005 -0.042994 0.010044 -0.023225 -0.017989 -0.057583 0.018374 0.039209 10.630977 9.424630 4.059474 4.172084 12.037813 4.412551 10.430488 0.014460 225 O 12.601423 4.945644 18.665206 -0.556598 33.801842 0.47902122E+03 0.11169716E+05 8.270505 6.688479 0.455194 2.200221 0.997772 27.067391 69.701683 0.750045 0.350212 -1.147934 -0.026516 -0.030849 -0.032523 0.052082 -0.001521 0.043495 -0.012794 -0.050785 -0.010379 -0.058756 0.018313 0.040442 10.206322 6.522064 -1.029925 -1.460157 14.106247 5.448076 9.990656 0.012215 226 O 11.035326 3.362592 18.666551 -0.560352 35.104926 0.49292630E+03 0.11572070E+05 8.485359 6.786483 0.438808 2.193010 0.998043 27.162914 70.097850 0.744626 0.350380 -1.148233 0.030269 0.029596 -0.034049 0.054327 -0.000956 0.012807 -0.042247 0.049707 -0.017995 -0.057569 0.018354 0.039215 10.630346 14.899099 -0.898136 -5.906925 6.562042 1.406783 10.429897 0.014459 227 O 9.512436 8.440331 18.665206 -0.556600 33.802636 0.47902916E+03 0.11169963E+05 8.270669 6.688562 0.454836 2.200108 0.997771 27.067329 69.702032 0.750035 0.350215 -1.147930 0.039972 -0.007536 -0.032531 0.052085 0.022745 -0.010660 0.044069 0.022779 -0.010349 -0.058757 0.018314 0.040443 10.206577 11.318413 3.799023 -3.988303 9.310151 -3.988843 9.991166 0.012231 228 O 11.666447 7.875577 18.666551 -0.560360 35.107163 0.49295616E+03 0.11572954E+05 8.485706 6.786685 0.438720 2.192983 0.998044 27.163392 70.099799 0.744615 0.350379 -1.148232 -0.040760 0.011394 -0.034074 0.054335 -0.021055 0.030185 0.032242 -0.026535 -0.018109 -0.057598 0.018350 0.039248 10.630865 7.868815 -3.161146 1.735306 13.593135 -5.819457 10.430644 0.014463 229 O 8.030442 4.017846 21.706544 -0.556614 33.801383 0.47901516E+03 0.11169553E+05 8.270473 6.688471 0.454879 2.200125 0.997766 27.067264 69.701567 0.750039 0.350216 -1.147929 -0.013477 0.038379 0.032538 0.052090 -0.021230 0.032824 0.031256 0.028003 -0.010369 -0.058739 0.018308 0.040431 10.206258 13.101892 -2.768932 -5.448260 7.526114 1.459411 9.990767 0.012220 230 O 7.442527 6.165651 21.705199 -0.560364 35.107082 0.49295686E+03 0.11572981E+05 8.485779 6.786755 0.438767 2.193007 0.998040 27.163055 70.099094 0.744600 0.350386 -1.148226 0.010509 -0.041001 0.034039 0.054315 0.022004 0.042994 -0.010044 -0.023225 -0.017989 -0.057583 0.018374 0.039209 10.630974 9.424626 4.059472 -4.172082 12.037811 -4.412549 10.430485 0.014460 231 O 12.601423 4.945644 21.706544 -0.556598 33.801846 0.47902130E+03 0.11169718E+05 8.270506 6.688480 0.455194 2.200221 0.997772 27.067394 69.701691 0.750045 0.350212 -1.147934 -0.026516 -0.030849 0.032523 0.052082 -0.001521 -0.043495 0.012794 -0.050785 -0.010379 -0.058756 0.018313 0.040442 10.206322 6.522064 -1.029925 1.460157 14.106247 -5.448075 9.990656 0.012216 232 O 11.035326 3.362592 21.705199 -0.560352 35.104934 0.49292645E+03 0.11572074E+05 8.485360 6.786483 0.438808 2.193010 0.998043 27.162920 70.097867 0.744626 0.350380 -1.148233 0.030269 0.029596 0.034049 0.054327 -0.000956 -0.012807 0.042247 0.049707 -0.017994 -0.057569 0.018354 0.039215 10.630347 14.899099 -0.898135 5.906925 6.562042 -1.406783 10.429898 0.014458 233 O 9.512436 8.440331 21.706544 -0.556600 33.802634 0.47902914E+03 0.11169962E+05 8.270667 6.688561 0.454837 2.200108 0.997771 27.067330 69.702030 0.750035 0.350215 -1.147930 0.039972 -0.007536 0.032531 0.052084 0.022745 0.010660 -0.044069 0.022779 -0.010350 -0.058757 0.018314 0.040443 10.206575 11.318411 3.799021 3.988302 9.310149 3.988843 9.991165 0.012231 234 O 11.666447 7.875577 21.705199 -0.560360 35.107181 0.49295645E+03 0.11572963E+05 8.485709 6.786687 0.438720 2.192983 0.998044 27.163398 70.099823 0.744615 0.350379 -1.148232 -0.040760 0.011394 0.034074 0.054335 -0.021055 -0.030185 -0.032242 -0.026535 -0.018109 -0.057598 0.018350 0.039248 10.630869 7.868818 -3.161147 -1.735307 13.593141 5.819460 10.430649 0.014463 235 O -0.000000 11.602431 6.728625 -0.859422 52.915830 0.11895225E+04 0.34615591E+05 10.984184 10.461122 0.044079 1.957021 0.997778 35.398148 99.902757 0.610087 0.344997 -1.159014 0.000016 -0.000107 0.000000 0.000108 -0.000037 -0.000000 -0.000000 -0.000227 0.043887 -0.007434 -0.007195 0.014629 12.506476 13.977130 -0.000457 0.000000 13.978117 -0.000000 9.564181 0.046104 236 O 10.048100 5.801389 20.185875 -0.859471 52.917574 0.11895741E+04 0.34617543E+05 10.984546 10.461451 0.044026 1.956995 0.997778 35.398650 99.905524 0.610067 0.345004 -1.159006 0.000018 0.000117 -0.000000 0.000119 0.000043 0.000000 -0.000000 -0.000299 0.043856 -0.007465 -0.007154 0.014619 12.506906 13.977670 0.000442 0.000000 13.978576 0.000000 9.564471 0.046317 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 25.999212 The total net atomic charge of the unit cell is 0.000001 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= 1912057 The rms potential error without charges in kcal/mol is= 2.53187 The rms potential error with partial charges in kcal/mol is= 0.62417 The RRMSE value at monopole order= 0.24653 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.62911 The RRMSE value at monopole order with cloud penetration is= 0.24848 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25306 The RRMSE value at dipole order= 0.09995 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.24812 The RRMSE value at dipole order with cloud penetration= 0.09800 ****************************************************** 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.