248 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.718000 0.000000 0.000000 }, { 0.000000 27.232000 0.000000 }, { 0.000000 0.000000 13.639000 }] Cd 11.437245 23.791781 13.584308 0.911989 Cd 6.454045 21.990385 1.874408 0.538853 Cd 3.051569 25.197770 12.165852 0.367779 Cd 9.139755 3.440219 6.764808 0.911989 Cd 0.404955 5.241615 8.693908 0.538852 Cd 3.807431 2.034230 5.346352 0.367779 Cd 2.280755 10.175781 6.874192 0.911989 Cd 7.263955 8.374385 4.945092 0.538853 Cd 10.666431 11.581770 8.292648 0.367779 Cd 4.578245 17.056219 0.054692 0.911989 Cd 13.313045 18.857615 11.764592 0.538853 Cd 9.910569 15.650230 1.473148 0.367779 Cd 2.280755 3.440219 0.054692 0.911989 Cd 7.263955 5.241615 11.764592 0.538853 Cd 10.666431 2.034230 1.473148 0.367779 Cd 4.578245 23.791781 6.874192 0.911989 Cd 13.313045 21.990385 4.945092 0.538853 Cd 9.910569 25.197770 8.292648 0.367779 Cd 11.437245 17.056219 6.764808 0.911989 Cd 6.454045 18.857615 8.693908 0.538853 Cd 3.051569 15.650230 5.346352 0.367779 Cd 9.139755 10.175781 13.584308 0.911989 Cd 0.404955 8.374385 1.874408 0.538853 Cd 3.807431 11.581770 12.165852 0.367779 N 9.332355 23.141754 0.585113 -0.313360 N 12.266636 23.367779 2.097678 -0.320790 N 13.591794 24.459782 12.932500 -0.335859 N 10.689066 24.546925 11.470399 -0.325109 N 5.173058 23.607421 0.510099 -0.318919 N 10.975772 26.014730 0.681950 -0.332158 N 11.949750 21.646717 12.884763 -0.306815 N 7.485913 26.799011 3.394747 0.217066 N 11.244645 4.090246 7.404613 -0.313361 N 8.310364 3.864221 8.917178 -0.320790 N 6.985206 2.772218 6.113000 -0.335859 N 9.887934 2.685075 4.650899 -0.325109 N 1.685942 3.624579 7.329599 -0.318919 N 9.601228 1.217270 7.501450 -0.332158 N 8.627250 5.585283 6.065263 -0.306815 N 13.091087 0.432989 10.214247 0.217066 N 4.385645 9.525754 6.234387 -0.313360 N 1.451364 9.751779 4.721822 -0.320790 N 0.126206 10.843782 7.526000 -0.335859 N 3.028934 10.930925 8.988101 -0.325109 N 8.544942 9.991421 6.309401 -0.318919 N 2.742228 12.398730 6.137550 -0.332158 N 1.768250 8.030717 7.573737 -0.306815 N 6.232087 13.183011 3.424753 0.217066 N 2.473355 17.706246 13.053887 -0.313360 N 5.407636 17.480221 11.541322 -0.320790 N 6.732794 16.388218 0.706500 -0.335859 N 3.830066 16.301075 2.168601 -0.325109 N 12.032058 17.240579 13.128901 -0.318919 N 4.116772 14.833270 12.957050 -0.332158 N 5.090750 19.201283 0.754237 -0.306815 N 0.626913 14.048989 10.244253 0.217066 N 4.385645 4.090246 13.053887 -0.313360 N 1.451364 3.864221 11.541322 -0.320790 N 0.126206 2.772218 0.706500 -0.335859 N 3.028934 2.685075 2.168601 -0.325109 N 8.544942 3.624579 13.128901 -0.318919 N 2.742228 1.217270 12.957050 -0.332158 N 1.768250 5.585283 0.754237 -0.306815 N 6.232087 0.432989 10.244253 0.217066 N 2.473355 23.141754 6.234387 -0.313361 N 5.407636 23.367779 4.721822 -0.320790 N 6.732794 24.459782 7.526000 -0.335859 N 3.830066 24.546925 8.988101 -0.325109 N 12.032058 23.607421 6.309401 -0.318919 N 4.116772 26.014730 6.137550 -0.332158 N 5.090750 21.646717 7.573737 -0.306815 N 0.626913 26.799011 3.424753 0.217066 N 9.332355 17.706246 7.404613 -0.313360 N 12.266636 17.480221 8.917178 -0.320790 N 13.591794 16.388218 6.113000 -0.335859 N 10.689066 16.301075 4.650899 -0.325109 N 5.173058 17.240579 7.329599 -0.318919 N 10.975772 14.833270 7.501450 -0.332158 N 11.949750 19.201283 6.065263 -0.306815 N 7.485913 14.048989 10.214247 0.217066 N 11.244645 9.525754 0.585113 -0.313360 N 8.310364 9.751779 2.097678 -0.320790 N 6.985206 10.843782 12.932500 -0.335859 N 9.887934 10.930925 11.470399 -0.325109 N 1.685942 9.991421 0.510099 -0.318919 N 9.601228 12.398730 0.681950 -0.332158 N 8.627250 8.030717 12.884763 -0.306815 N 13.091087 13.183011 3.394747 0.217066 C 8.372095 22.735997 1.024289 -0.057698 C 12.621932 22.921174 3.061956 -0.062655 C 0.957516 24.631344 12.650173 -0.053442 C 10.385898 24.800182 10.439291 -0.061592 C 4.495389 24.171123 13.502610 -0.053026 C 10.811156 27.068608 1.003830 -0.084900 C 12.379123 20.715382 12.508327 -0.033708 C 7.769875 25.834998 2.531398 0.054964 C 7.549015 25.982051 1.178410 -0.134673 C 6.971488 27.120349 0.721503 0.122994 C 6.694384 0.909549 1.631224 -0.139574 C 6.968744 0.751603 2.946024 0.030844 C 7.745183 26.605664 4.871851 -0.378495 C 12.204905 4.496003 7.843789 -0.057698 C 7.955068 4.310826 9.881456 -0.062655 C 5.901484 2.600656 5.830672 -0.053442 C 10.191102 2.431818 3.619791 -0.061592 C 2.363611 3.060877 6.683110 -0.053026 C 9.765844 0.163392 7.823330 -0.084900 C 8.197877 6.516618 5.688827 -0.033708 C 12.807125 1.397002 9.350898 0.054964 C 13.027985 1.249949 7.997910 -0.134673 C 13.605512 0.111651 7.541003 0.122994 C 0.164616 26.322451 8.450724 -0.139574 C 13.608256 26.480397 9.765524 0.030844 C 12.831817 0.626336 11.691351 -0.378495 C 5.345905 9.119997 5.795211 -0.057698 C 1.096068 9.305174 3.757545 -0.062655 C 12.760484 11.015344 7.808328 -0.053442 C 3.332102 11.184182 10.019209 -0.061592 C 9.222611 10.555123 6.955890 -0.053026 C 2.906844 13.452608 5.815670 -0.084900 C 1.338877 7.099382 7.950173 -0.033707 C 5.948125 12.218998 4.288102 0.054964 C 6.168985 12.366051 5.641090 -0.134673 C 6.746512 13.504349 6.097997 0.122994 C 7.023616 14.525549 5.188276 -0.139574 C 6.749256 14.367603 3.873476 0.030844 C 5.972817 12.989664 1.947649 -0.378495 C 1.513095 18.112003 12.614711 -0.057698 C 5.762932 17.926826 10.577044 -0.062655 C 7.816516 16.216656 0.988827 -0.053442 C 3.526898 16.047818 3.199709 -0.061592 C 11.354389 16.676877 0.136390 -0.053026 C 3.952156 13.779392 12.635170 -0.084900 C 5.520123 20.132618 1.130673 -0.033707 C 0.910875 15.013002 11.107602 0.054964 C 0.690015 14.865949 12.460590 -0.134673 C 0.112488 13.727651 12.917497 0.122994 C 13.553384 12.706451 12.007776 -0.139574 C 0.109744 12.864397 10.692976 0.030844 C 0.886183 14.242336 8.767149 -0.378495 C 5.345905 4.496003 12.614711 -0.057698 C 1.096068 4.310826 10.577044 -0.062655 C 12.760484 2.600656 0.988827 -0.053442 C 3.332102 2.431818 3.199709 -0.061592 C 9.222611 3.060877 0.136390 -0.053026 C 2.906844 0.163392 12.635170 -0.084900 C 1.338877 6.516618 1.130673 -0.033708 C 5.948125 1.397002 11.107602 0.054964 C 6.168985 1.249949 12.460590 -0.134673 C 6.746512 0.111651 12.917497 0.122994 C 7.023616 26.322451 12.007776 -0.139573 C 6.749256 26.480397 10.692976 0.030844 C 5.972817 0.626336 8.767149 -0.378495 C 1.513095 22.735997 5.795211 -0.057698 C 5.762932 22.921174 3.757545 -0.062655 C 7.816516 24.631344 7.808328 -0.053442 C 3.526898 24.800182 10.019209 -0.061592 C 11.354389 24.171123 6.955890 -0.053026 C 3.952156 27.068608 5.815670 -0.084900 C 5.520123 20.715382 7.950173 -0.033708 C 0.910875 25.834998 4.288102 0.054964 C 0.690015 25.982051 5.641090 -0.134673 C 0.112488 27.120349 6.097997 0.122994 C 13.553384 0.909549 5.188276 -0.139574 C 0.109744 0.751603 3.873476 0.030844 C 0.886183 26.605664 1.947649 -0.378495 C 8.372095 18.112003 7.843789 -0.057698 C 12.621932 17.926826 9.881456 -0.062655 C 0.957516 16.216656 5.830672 -0.053442 C 10.385898 16.047818 3.619791 -0.061592 C 4.495389 16.676877 6.683110 -0.053026 C 10.811156 13.779392 7.823330 -0.084900 C 12.379123 20.132618 5.688827 -0.033708 C 7.769875 15.013002 9.350898 0.054964 C 7.549015 14.865949 7.997910 -0.134673 C 6.971488 13.727651 7.541003 0.122994 C 6.694384 12.706451 8.450724 -0.139574 C 6.968744 12.864397 9.765524 0.030844 C 7.745183 14.242336 11.691351 -0.378495 C 12.204905 9.119997 1.024289 -0.057698 C 7.955068 9.305174 3.061956 -0.062655 C 5.901484 11.015344 12.650173 -0.053442 C 10.191102 11.184182 10.439291 -0.061592 C 2.363611 10.555123 13.502610 -0.053026 C 9.765844 13.452608 1.003830 -0.084900 C 8.197877 7.099382 12.508327 -0.033708 C 12.807125 12.218998 2.531398 0.054964 C 13.027985 12.366051 1.178410 -0.134673 C 13.605512 13.504349 0.721503 0.122994 C 0.164616 14.525549 1.631224 -0.139574 C 13.608256 14.367603 2.946024 0.030844 C 12.831817 12.989664 4.871851 -0.378495 H 8.127915 25.037101 2.846459 0.123188 H 7.794568 25.309421 0.586477 0.140372 H 6.308908 1.702000 1.332530 0.151176 H 6.812359 1.446019 3.543412 0.124147 H 7.104552 25.987498 5.231920 0.178579 H 7.665618 0.217856 5.323302 0.175557 H 8.631366 26.257094 4.998694 0.175264 H 12.449085 2.194899 9.665959 0.123188 H 12.782432 1.922579 7.405977 0.140372 H 0.550092 25.530000 8.152030 0.151176 H 0.046641 25.785981 10.362912 0.124147 H 13.472448 1.244502 12.051420 0.178579 H 12.911382 27.014144 12.142802 0.175557 H 11.945634 0.974906 11.818194 0.175264 H 5.590085 11.421101 3.973041 0.123188 H 5.923432 11.693421 6.233023 0.140372 H 7.409092 15.318000 5.486970 0.151176 H 6.905641 15.062019 3.276088 0.124147 H 6.613448 12.371498 1.587580 0.178579 H 6.052382 13.833856 1.496198 0.175557 H 5.086634 12.641094 1.820806 0.175264 H 1.268915 15.810899 10.792541 0.123188 H 0.935568 15.538579 13.052523 0.140372 H 13.167908 11.914000 12.306470 0.151176 H 13.671359 12.169981 10.095588 0.124147 H 0.245552 14.860502 8.407080 0.178579 H 0.806618 13.398144 8.315698 0.175557 H 1.772366 14.590906 8.640307 0.175264 H 5.590085 2.194899 10.792541 0.123188 H 5.923432 1.922579 13.052523 0.140372 H 7.409092 25.530000 12.306470 0.151176 H 6.905641 25.785981 10.095588 0.124147 H 6.613448 1.244502 8.407080 0.178579 H 6.052382 27.014144 8.315698 0.175557 H 5.086634 0.974906 8.640307 0.175264 H 1.268915 25.037101 3.973041 0.123188 H 0.935568 25.309421 6.233023 0.140372 H 13.167908 1.702000 5.486970 0.151176 H 13.671359 1.446019 3.276088 0.124147 H 0.245552 25.987498 1.587580 0.178579 H 0.806618 0.217856 1.496198 0.175557 H 1.772366 26.257094 1.820806 0.175264 H 8.127915 15.810899 9.665959 0.123188 H 7.794568 15.538579 7.405977 0.140372 H 6.308908 11.914000 8.152030 0.151176 H 6.812359 12.169981 10.362912 0.124147 H 7.104552 14.860502 12.051420 0.178579 H 7.665618 13.398144 12.142802 0.175557 H 8.631366 14.590906 11.818194 0.175264 H 12.449085 11.421101 2.846459 0.123188 H 12.782432 11.693421 0.586477 0.140372 H 0.550092 15.318000 1.332530 0.151176 H 0.046641 15.062019 3.543412 0.124147 H 13.472448 12.371498 5.231920 0.178579 H 12.911382 13.833856 5.323302 0.175557 H 11.945634 12.641094 4.998694 0.175264 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 Cd 11.437245 23.791781 13.584308 0.911989 238.311987 0.48334984E+04 0.18778151E+06 27.885282 21.094471 1.323673 2.096680 0.998756 78.657287 209.782337 0.456676 0.345229 -1.232383 0.002555 -0.012594 -0.001492 0.012937 0.001107 -0.003826 -0.003004 0.021405 0.023546 -0.015038 0.003517 0.011522 33.158746 34.280386 -0.597005 -1.579338 33.348437 -1.323323 31.847414 -0.000001 2 Cd 6.454045 21.990385 1.874408 0.538853 230.259796 0.53004421E+04 0.21274392E+06 27.807592 22.368195 1.259942 2.011618 0.998562 90.698190 253.648667 0.431102 0.353982 -1.213070 -0.009417 -0.016440 -0.009812 0.021336 -0.183538 0.142582 -0.172915 0.088001 0.097169 -0.221926 -0.111972 0.333898 31.930722 28.300343 5.773164 -3.192174 39.979470 4.134335 27.512352 0.000037 3 Cd 3.051569 25.197770 12.165852 0.367779 253.055976 0.65479479E+04 0.27671335E+06 29.300942 24.671048 1.353847 2.004441 0.998740 96.954095 277.034080 0.415796 0.348579 -1.219339 0.003819 -0.044373 0.000345 0.044538 0.024401 -0.024449 0.023555 -0.118591 -0.117760 -0.071554 -0.015013 0.086567 32.259458 37.516561 -2.103528 -0.860707 26.098504 0.592586 33.163308 -0.000008 4 Cd 9.139755 3.440219 6.764808 0.911989 238.311993 0.48334984E+04 0.18778151E+06 27.885283 21.094471 1.323673 2.096680 0.998756 78.657286 209.782337 0.456676 0.345229 -1.232383 -0.002555 0.012594 -0.001492 0.012937 0.001107 0.003826 0.003004 0.021405 0.023546 -0.015038 0.003517 0.011522 33.158747 34.280388 -0.597004 1.579341 33.348437 1.323323 31.847417 -0.000001 5 Cd 0.404955 5.241615 8.693908 0.538852 230.259844 0.53004426E+04 0.21274395E+06 27.807596 22.368197 1.259942 2.011618 0.998562 90.698195 253.648694 0.431102 0.353982 -1.213070 0.009417 0.016440 -0.009812 0.021336 -0.183538 -0.142582 0.172915 0.088001 0.097169 -0.221926 -0.111972 0.333898 31.930728 28.300346 5.773161 3.192177 39.979476 -4.134343 27.512361 0.000037 6 Cd 3.807431 2.034230 5.346352 0.367779 253.055970 0.65479476E+04 0.27671333E+06 29.300942 24.671048 1.353847 2.004441 0.998740 96.954093 277.034076 0.415796 0.348579 -1.219339 -0.003819 0.044373 0.000345 0.044538 0.024401 0.024449 -0.023555 -0.118591 -0.117760 -0.071554 -0.015013 0.086567 32.259459 37.516565 -2.103527 0.860704 26.098504 -0.592587 33.163307 -0.000008 7 Cd 2.280755 10.175781 6.874192 0.911989 238.311979 0.48334983E+04 0.18778150E+06 27.885282 21.094471 1.323673 2.096680 0.998756 78.657285 209.782333 0.456676 0.345229 -1.232383 -0.002555 -0.012594 0.001492 0.012937 -0.001107 -0.003826 0.003004 0.021405 0.023546 -0.015038 0.003517 0.011522 33.158745 34.280387 0.597005 -1.579341 33.348436 1.323324 31.847413 -0.000001 8 Cd 7.263955 8.374385 4.945092 0.538853 230.259789 0.53004410E+04 0.21274387E+06 27.807591 22.368193 1.259942 2.011618 0.998562 90.698187 253.648656 0.431102 0.353982 -1.213070 0.009417 -0.016440 0.009812 0.021336 0.183538 0.142582 0.172915 0.088001 0.097169 -0.221926 -0.111972 0.333898 31.930722 28.300341 -5.773161 -3.192177 39.979469 -4.134341 27.512357 0.000037 9 Cd 10.666431 11.581770 8.292648 0.367779 253.055968 0.65479475E+04 0.27671332E+06 29.300942 24.671048 1.353847 2.004441 0.998740 96.954093 277.034074 0.415796 0.348579 -1.219339 -0.003819 -0.044373 -0.000345 0.044538 -0.024401 -0.024449 -0.023555 -0.118591 -0.117760 -0.071554 -0.015013 0.086567 32.259458 37.516566 2.103527 -0.860703 26.098503 -0.592586 33.163304 -0.000008 10 Cd 4.578245 17.056219 0.054692 0.911989 238.311986 0.48334984E+04 0.18778151E+06 27.885283 21.094471 1.323673 2.096680 0.998756 78.657286 209.782336 0.456676 0.345229 -1.232383 0.002555 0.012594 0.001492 0.012937 -0.001107 0.003826 -0.003004 0.021405 0.023546 -0.015038 0.003517 0.011522 33.158746 34.280386 0.597005 1.579338 33.348436 -1.323323 31.847415 -0.000001 11 Cd 13.313045 18.857615 11.764592 0.538853 230.259797 0.53004412E+04 0.21274387E+06 27.807592 22.368193 1.259942 2.011618 0.998562 90.698188 253.648660 0.431102 0.353982 -1.213070 -0.009417 0.016440 0.009812 0.021336 0.183538 -0.142582 -0.172915 0.088001 0.097169 -0.221926 -0.111972 0.333898 31.930723 28.300341 -5.773161 3.192176 39.979472 4.134343 27.512357 0.000037 12 Cd 9.910569 15.650230 1.473148 0.367779 253.055974 0.65479478E+04 0.27671334E+06 29.300942 24.671048 1.353847 2.004441 0.998740 96.954094 277.034077 0.415796 0.348579 -1.219339 0.003819 0.044373 -0.000345 0.044538 -0.024401 0.024449 0.023555 -0.118591 -0.117760 -0.071554 -0.015013 0.086567 32.259459 37.516561 2.103529 0.860707 26.098505 0.592586 33.163310 -0.000008 13 Cd 2.280755 3.440219 0.054692 0.911989 238.311985 0.48334984E+04 0.18778151E+06 27.885283 21.094471 1.323673 2.096680 0.998756 78.657286 209.782336 0.456676 0.345229 -1.232383 -0.002555 0.012594 0.001492 0.012937 0.001107 -0.003826 -0.003004 0.021405 0.023546 -0.015038 0.003517 0.011522 33.158746 34.280387 -0.597004 -1.579338 33.348436 -1.323323 31.847415 -0.000001 14 Cd 7.263955 5.241615 11.764592 0.538853 230.259783 0.53004406E+04 0.21274384E+06 27.807591 22.368192 1.259943 2.011618 0.998562 90.698184 253.648644 0.431102 0.353982 -1.213070 0.009417 0.016440 0.009812 0.021336 -0.183538 0.142582 -0.172915 0.088001 0.097169 -0.221926 -0.111972 0.333898 31.930722 28.300341 5.773161 -3.192176 39.979470 4.134343 27.512356 0.000037 15 Cd 10.666431 2.034230 1.473148 0.367779 253.055986 0.65479483E+04 0.27671337E+06 29.300944 24.671050 1.353846 2.004441 0.998740 96.954096 277.034089 0.415796 0.348579 -1.219339 -0.003819 0.044373 -0.000345 0.044538 0.024401 -0.024449 0.023555 -0.118591 -0.117760 -0.071554 -0.015013 0.086567 32.259460 37.516562 -2.103529 -0.860707 26.098506 0.592587 33.163312 -0.000008 16 Cd 4.578245 23.791781 6.874192 0.911989 238.311976 0.48334982E+04 0.18778150E+06 27.885282 21.094470 1.323673 2.096680 0.998756 78.657285 209.782330 0.456676 0.345229 -1.232383 0.002555 -0.012594 0.001492 0.012937 0.001107 0.003826 0.003004 0.021405 0.023546 -0.015038 0.003517 0.011522 33.158744 34.280386 -0.597005 1.579341 33.348436 1.323323 31.847411 -0.000001 17 Cd 13.313045 21.990385 4.945092 0.538853 230.259757 0.53004401E+04 0.21274382E+06 27.807588 22.368191 1.259942 2.011618 0.998562 90.698182 253.648634 0.431102 0.353982 -1.213070 -0.009417 -0.016440 0.009812 0.021336 -0.183538 -0.142582 0.172915 0.088001 0.097169 -0.221926 -0.111972 0.333898 31.930719 28.300338 5.773160 3.192177 39.979464 -4.134341 27.512355 0.000037 18 Cd 9.910569 25.197770 8.292648 0.367779 253.055962 0.65479472E+04 0.27671331E+06 29.300941 24.671047 1.353847 2.004441 0.998740 96.954091 277.034068 0.415796 0.348579 -1.219339 0.003819 -0.044373 -0.000345 0.044538 0.024401 0.024449 -0.023555 -0.118591 -0.117760 -0.071554 -0.015013 0.086567 32.259458 37.516565 -2.103527 0.860703 26.098503 -0.592587 33.163304 -0.000008 19 Cd 11.437245 17.056219 6.764808 0.911989 238.311981 0.48334983E+04 0.18778150E+06 27.885282 21.094470 1.323673 2.096680 0.998756 78.657286 209.782334 0.456676 0.345229 -1.232383 0.002555 0.012594 -0.001492 0.012937 -0.001107 -0.003826 0.003004 0.021405 0.023546 -0.015038 0.003517 0.011522 33.158745 34.280386 0.597004 -1.579340 33.348435 1.323323 31.847415 -0.000001 20 Cd 6.454045 18.857615 8.693908 0.538853 230.259751 0.53004398E+04 0.21274381E+06 27.807587 22.368190 1.259943 2.011618 0.998562 90.698181 253.648627 0.431102 0.353982 -1.213070 -0.009417 0.016440 -0.009812 0.021336 0.183538 0.142582 0.172915 0.088001 0.097169 -0.221926 -0.111972 0.333898 31.930718 28.300337 -5.773160 -3.192176 39.979466 -4.134342 27.512352 0.000037 21 Cd 3.051569 15.650230 5.346352 0.367779 253.055989 0.65479481E+04 0.27671336E+06 29.300944 24.671049 1.353846 2.004441 0.998740 96.954095 277.034088 0.415796 0.348579 -1.219339 0.003819 0.044373 0.000345 0.044538 -0.024401 -0.024449 -0.023555 -0.118591 -0.117760 -0.071554 -0.015013 0.086567 32.259461 37.516567 2.103527 -0.860705 26.098506 -0.592587 33.163310 -0.000008 22 Cd 9.139755 10.175781 13.584308 0.911989 238.311977 0.48334982E+04 0.18778149E+06 27.885282 21.094470 1.323673 2.096680 0.998756 78.657285 209.782331 0.456676 0.345229 -1.232383 -0.002555 -0.012594 -0.001492 0.012937 -0.001107 0.003826 -0.003004 0.021405 0.023546 -0.015038 0.003517 0.011522 33.158745 34.280386 0.597005 1.579338 33.348436 -1.323322 31.847413 -0.000001 23 Cd 0.404955 8.374385 1.874408 0.538853 230.259741 0.53004402E+04 0.21274383E+06 27.807587 22.368191 1.259943 2.011618 0.998562 90.698180 253.648622 0.431102 0.353982 -1.213070 0.009417 -0.016440 -0.009812 0.021336 0.183538 -0.142582 -0.172915 0.088001 0.097169 -0.221926 -0.111972 0.333897 31.930716 28.300338 -5.773163 3.192173 39.979463 4.134335 27.512348 0.000037 24 Cd 3.807431 11.581770 12.165852 0.367779 253.055970 0.65479477E+04 0.27671333E+06 29.300942 24.671048 1.353847 2.004441 0.998740 96.954093 277.034074 0.415796 0.348579 -1.219339 -0.003819 -0.044373 0.000345 0.044538 -0.024401 0.024449 0.023555 -0.118591 -0.117760 -0.071554 -0.015013 0.086567 32.259458 37.516561 2.103528 0.860708 26.098503 0.592586 33.163308 -0.000008 25 N 9.332355 23.141754 0.585113 -0.313360 42.179286 0.57197888E+03 0.14169008E+05 10.146175 7.930901 0.084291 2.020263 0.996719 29.913412 83.698120 0.599584 0.412379 -1.084326 -0.002413 -0.027440 0.000430 0.027549 -0.074251 0.075316 0.035809 -0.128260 0.094239 -0.151776 0.069277 0.082499 11.447435 17.842976 2.759936 -4.067383 8.643355 -1.126854 7.855976 0.000008 26 N 12.266636 23.367779 2.097678 -0.320790 41.844494 0.58467353E+03 0.14569301E+05 10.089997 8.033178 0.063082 2.004800 0.997719 30.289552 85.118018 0.593866 0.413897 -1.082875 -0.004407 -0.026897 0.010978 0.029383 0.027633 -0.068184 0.083125 0.014949 -0.255823 -0.154038 0.070981 0.083056 11.166438 8.059995 -1.025872 3.710744 8.443766 -3.495325 16.995552 0.000004 27 N 13.591794 24.459782 12.932500 -0.335859 42.763539 0.60741979E+03 0.15273284E+05 10.245048 8.183520 0.075418 2.013163 0.997561 30.501508 85.955160 0.589169 0.413450 -1.083731 0.018662 -0.027819 -0.001704 0.033542 -0.027197 0.054253 0.008819 -0.192932 0.173289 -0.144069 0.070599 0.073470 11.488848 17.735353 2.991540 -2.889591 8.115073 -1.061991 8.616118 -0.000001 28 N 10.689066 24.546925 11.470399 -0.325109 40.504313 0.56508395E+03 0.13966171E+05 9.857320 7.894346 0.133422 2.027376 0.998297 30.134688 84.424723 0.599227 0.413572 -1.082741 -0.004370 -0.015695 -0.018093 0.024348 0.014073 -0.058125 0.054479 -0.009276 -0.386044 -0.159049 0.075952 0.083097 10.942773 8.140786 -0.775390 2.979469 7.423191 -3.065363 17.264340 -0.000000 29 N 5.173058 23.607421 0.510099 -0.318919 38.257164 0.56926872E+03 0.14123789E+05 9.574687 8.001640 -0.049622 1.969529 0.997580 30.320561 85.666619 0.585329 0.421766 -1.075290 -0.015653 -0.027271 -0.004367 0.031746 0.056350 -0.075893 0.046701 -0.041102 -0.016623 -0.124061 0.057765 0.066296 10.230791 10.583006 -3.144736 3.760250 10.314061 -3.493261 9.795306 0.000009 30 N 10.975772 26.014730 0.681950 -0.332158 38.563764 0.59983357E+03 0.15057577E+05 9.572684 8.167365 0.011607 1.990494 0.997974 30.584080 86.535560 0.585083 0.417027 -1.079793 -0.004102 0.017401 0.004378 0.018407 0.037198 0.013084 -0.065390 0.191098 0.163667 -0.151402 0.074827 0.076574 10.064666 8.076335 -1.333302 -0.601117 14.379862 2.604641 7.737801 -0.000012 31 N 11.949750 21.646717 12.884763 -0.306815 42.527248 0.53777653E+03 0.13142186E+05 10.262476 7.735373 0.005953 1.996622 0.997075 29.663024 82.934311 0.600687 0.417246 -1.079158 -0.000734 -0.013350 0.001759 0.013485 0.084741 0.032109 -0.072900 0.127757 0.147815 -0.160890 0.076753 0.084137 12.091089 8.189164 -4.262827 -1.457215 20.153470 4.190288 7.930633 0.000022 32 N 7.485913 26.799011 3.394747 0.217066 21.974105 0.26864189E+03 0.54542260E+04 6.503338 5.207633 0.244165 2.225078 0.998635 20.148480 49.395543 0.796908 0.378563 -1.118917 0.003961 -0.004170 0.049486 0.049820 -0.036028 0.021245 -0.003619 -0.074579 0.200071 -0.087396 0.016129 0.071267 7.433206 4.127155 -1.198211 0.770735 6.569023 0.178049 11.603439 -0.000004 33 N 11.244645 4.090246 7.404613 -0.313361 42.179291 0.57197895E+03 0.14169010E+05 10.146176 7.930901 0.084291 2.020263 0.996719 29.913414 83.698126 0.599584 0.412379 -1.084326 0.002413 0.027440 0.000430 0.027549 -0.074251 -0.075316 -0.035809 -0.128260 0.094239 -0.151776 0.069277 0.082500 11.447437 17.842978 2.759937 4.067384 8.643355 1.126854 7.855977 0.000008 34 N 8.310364 3.864221 8.917178 -0.320790 41.844502 0.58467366E+03 0.14569305E+05 10.089999 8.033179 0.063081 2.004800 0.997719 30.289555 85.118031 0.593866 0.413897 -1.082875 0.004407 0.026897 0.010978 0.029383 0.027633 0.068184 -0.083125 0.014949 -0.255823 -0.154038 0.070981 0.083056 11.166439 8.059996 -1.025872 -3.710744 8.443767 3.495326 16.995555 0.000003 35 N 6.985206 2.772218 6.113000 -0.335859 42.763557 0.60742009E+03 0.15273294E+05 10.245051 8.183522 0.075419 2.013163 0.997561 30.501511 85.955172 0.589169 0.413450 -1.083731 -0.018662 0.027819 -0.001704 0.033542 -0.027197 -0.054253 -0.008819 -0.192932 0.173289 -0.144069 0.070599 0.073470 11.488852 17.735357 2.991541 2.889597 8.115076 1.061993 8.616123 -0.000001 36 N 9.887934 2.685075 4.650899 -0.325109 40.504312 0.56508397E+03 0.13966171E+05 9.857320 7.894347 0.133422 2.027376 0.998297 30.134688 84.424724 0.599227 0.413572 -1.082741 0.004370 0.015695 -0.018093 0.024347 0.014073 0.058125 -0.054479 -0.009276 -0.386044 -0.159049 0.075952 0.083097 10.942773 8.140786 -0.775390 -2.979469 7.423191 3.065363 17.264341 -0.000001 37 N 1.685942 3.624579 7.329599 -0.318919 38.257168 0.56926879E+03 0.14123791E+05 9.574688 8.001641 -0.049622 1.969528 0.997580 30.320562 85.666626 0.585329 0.421766 -1.075290 0.015653 0.027271 -0.004367 0.031746 0.056350 0.075893 -0.046701 -0.041102 -0.016623 -0.124061 0.057765 0.066296 10.230792 10.583007 -3.144736 -3.760251 10.314062 3.493262 9.795308 0.000009 38 N 9.601228 1.217270 7.501450 -0.332158 38.563764 0.59983357E+03 0.15057577E+05 9.572684 8.167365 0.011608 1.990494 0.997974 30.584080 86.535559 0.585083 0.417027 -1.079793 0.004102 -0.017401 0.004378 0.018407 0.037198 -0.013084 0.065390 0.191098 0.163667 -0.151402 0.074827 0.076574 10.064666 8.076335 -1.333302 0.601117 14.379862 -2.604642 7.737801 -0.000012 39 N 8.627250 5.585283 6.065263 -0.306815 42.527247 0.53777653E+03 0.13142186E+05 10.262476 7.735373 0.005953 1.996622 0.997075 29.663024 82.934310 0.600687 0.417246 -1.079158 0.000734 0.013350 0.001759 0.013485 0.084741 -0.032109 0.072900 0.127757 0.147815 -0.160890 0.076753 0.084137 12.091089 8.189164 -4.262827 1.457215 20.153469 -4.190287 7.930632 0.000022 40 N 13.091087 0.432989 10.214247 0.217066 21.974104 0.26864187E+03 0.54542256E+04 6.503338 5.207633 0.244165 2.225078 0.998635 20.148479 49.395540 0.796908 0.378563 -1.118917 -0.003961 0.004170 0.049486 0.049820 -0.036028 -0.021245 0.003619 -0.074579 0.200071 -0.087396 0.016129 0.071267 7.433206 4.127155 -1.198211 -0.770735 6.569023 -0.178048 11.603439 -0.000004 41 N 4.385645 9.525754 6.234387 -0.313360 42.179286 0.57197887E+03 0.14169008E+05 10.146176 7.930901 0.084291 2.020263 0.996719 29.913411 83.698119 0.599584 0.412379 -1.084326 0.002413 -0.027440 -0.000430 0.027549 0.074251 0.075316 -0.035809 -0.128260 0.094239 -0.151776 0.069277 0.082500 11.447436 17.842977 -2.759937 -4.067384 8.643355 1.126854 7.855976 0.000008 42 N 1.451364 9.751779 4.721822 -0.320790 41.844462 0.58467303E+03 0.14569286E+05 10.089993 8.033175 0.063081 2.004800 0.997719 30.289555 85.118032 0.593866 0.413897 -1.082875 0.004407 -0.026897 -0.010978 0.029383 -0.027633 -0.068184 -0.083125 0.014949 -0.255823 -0.154038 0.070981 0.083056 11.166432 8.059993 1.025872 3.710742 8.443763 3.495324 16.995539 0.000003 43 N 0.126206 10.843782 7.526000 -0.335859 42.763555 0.60742006E+03 0.15273293E+05 10.245051 8.183522 0.075418 2.013163 0.997561 30.501510 85.955169 0.589169 0.413450 -1.083731 -0.018662 -0.027819 0.001704 0.033542 0.027197 0.054253 -0.008819 -0.192932 0.173289 -0.144069 0.070599 0.073470 11.488852 17.735356 -2.991541 -2.889597 8.115075 1.061993 8.616123 -0.000001 44 N 3.028934 10.930925 8.988101 -0.325109 40.504313 0.56508397E+03 0.13966172E+05 9.857320 7.894347 0.133422 2.027376 0.998297 30.134688 84.424726 0.599227 0.413572 -1.082741 0.004370 -0.015695 0.018093 0.024348 -0.014073 -0.058125 -0.054479 -0.009276 -0.386044 -0.159049 0.075952 0.083097 10.942773 8.140787 0.775390 2.979468 7.423191 3.065363 17.264341 -0.000001 45 N 8.544942 9.991421 6.309401 -0.318919 38.257170 0.56926882E+03 0.14123792E+05 9.574689 8.001641 -0.049623 1.969528 0.997580 30.320563 85.666629 0.585329 0.421766 -1.075290 0.015653 -0.027271 0.004367 0.031746 -0.056350 -0.075893 -0.046701 -0.041102 -0.016623 -0.124061 0.057765 0.066296 10.230792 10.583007 3.144736 3.760251 10.314062 3.493262 9.795308 0.000008 46 N 2.742228 12.398730 6.137550 -0.332158 38.563763 0.59983354E+03 0.15057576E+05 9.572684 8.167365 0.011608 1.990494 0.997974 30.584079 86.535557 0.585083 0.417027 -1.079793 0.004102 0.017401 -0.004378 0.018407 -0.037198 0.013084 0.065390 0.191098 0.163667 -0.151402 0.074827 0.076574 10.064666 8.076335 1.333302 -0.601117 14.379862 -2.604642 7.737801 -0.000012 47 N 1.768250 8.030717 7.573737 -0.306815 42.527244 0.53777649E+03 0.13142185E+05 10.262476 7.735373 0.005953 1.996622 0.997075 29.663023 82.934305 0.600687 0.417246 -1.079158 0.000734 -0.013350 -0.001759 0.013485 -0.084742 0.032109 0.072900 0.127757 0.147815 -0.160890 0.076753 0.084137 12.091088 8.189163 4.262826 -1.457215 20.153468 -4.190287 7.930632 0.000022 48 N 6.232087 13.183011 3.424753 0.217066 21.974106 0.26864189E+03 0.54542260E+04 6.503338 5.207634 0.244165 2.225078 0.998635 20.148480 49.395544 0.796908 0.378563 -1.118917 -0.003961 -0.004170 -0.049486 0.049820 0.036028 0.021245 0.003619 -0.074579 0.200071 -0.087396 0.016129 0.071267 7.433206 4.127155 1.198211 0.770735 6.569023 -0.178049 11.603440 -0.000004 49 N 2.473355 17.706246 13.053887 -0.313360 42.179287 0.57197889E+03 0.14169008E+05 10.146175 7.930901 0.084291 2.020263 0.996719 29.913412 83.698120 0.599584 0.412379 -1.084326 -0.002413 0.027440 -0.000430 0.027549 0.074251 -0.075316 0.035809 -0.128260 0.094239 -0.151776 0.069277 0.082499 11.447436 17.842976 -2.759936 4.067383 8.643355 -1.126854 7.855976 0.000008 50 N 5.407636 17.480221 11.541322 -0.320790 41.844494 0.58467353E+03 0.14569301E+05 10.089998 8.033178 0.063082 2.004800 0.997719 30.289551 85.118018 0.593866 0.413897 -1.082875 -0.004407 0.026897 -0.010978 0.029383 -0.027633 0.068184 0.083125 0.014949 -0.255823 -0.154038 0.070981 0.083056 11.166438 8.059996 1.025872 -3.710744 8.443766 -3.495326 16.995553 0.000004 51 N 6.732794 16.388218 0.706500 -0.335859 42.763543 0.60741987E+03 0.15273287E+05 10.245049 8.183520 0.075419 2.013163 0.997561 30.501510 85.955168 0.589169 0.413450 -1.083731 0.018662 0.027819 0.001704 0.033542 0.027197 -0.054253 0.008819 -0.192932 0.173289 -0.144069 0.070599 0.073470 11.488849 17.735354 -2.991540 2.889591 8.115074 -1.061991 8.616118 -0.000001 52 N 3.830066 16.301075 2.168601 -0.325109 40.504321 0.56508410E+03 0.13966175E+05 9.857321 7.894347 0.133422 2.027376 0.998297 30.134692 84.424738 0.599227 0.413572 -1.082741 -0.004370 0.015695 0.018093 0.024347 -0.014074 0.058125 0.054479 -0.009276 -0.386044 -0.159049 0.075952 0.083097 10.942775 8.140787 0.775390 -2.979469 7.423192 -3.065364 17.264344 -0.000000 53 N 12.032058 17.240579 13.128901 -0.318919 38.257172 0.56926885E+03 0.14123793E+05 9.574689 8.001642 -0.049623 1.969528 0.997580 30.320563 85.666632 0.585329 0.421766 -1.075290 -0.015653 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6.308908 1.702000 1.332530 0.151176 0.908423 0.64571115E+01 0.60455472E+02 1.597582 1.525710 -0.868651 2.503178 0.999331 3.213191 8.962972 0.483918 1.351877 -0.694986 -0.018023 0.037047 -0.010622 0.042546 -0.007997 0.005466 0.001770 -0.021603 -0.003685 -0.015189 0.001136 0.014054 1.619026 1.441396 -0.266256 0.149853 1.742096 -0.233383 1.673587 -0.000002 196 H 6.812359 1.446019 3.543412 0.124147 1.080483 0.77925536E+01 0.76792728E+02 1.807245 1.682392 -1.222432 2.311093 0.995538 3.630965 10.535257 0.456310 1.362090 -0.690759 -0.006930 0.045016 0.019122 0.049397 -0.006207 0.005398 -0.002930 -0.032506 -0.001856 -0.018402 -0.000111 0.018513 1.867584 1.469694 -0.141871 -0.095664 1.922794 0.537161 2.210264 -0.000003 197 H 7.104552 25.987498 5.231920 0.178579 0.839655 0.60397876E+01 0.56392592E+02 1.594245 1.530760 -1.195025 2.347341 0.996158 3.448779 10.054676 0.450902 1.454869 -0.672895 -0.014030 -0.013985 0.014368 0.024472 0.006835 0.000098 0.000721 0.002615 0.003263 -0.007531 0.001063 0.006468 1.626645 1.676093 0.365389 -0.269065 1.594152 -0.252412 1.609690 -0.000003 198 H 7.665618 0.217856 5.323302 0.175557 0.811027 0.58264829E+01 0.54108689E+02 1.578057 1.519525 -1.231181 2.331862 0.995177 3.502753 10.305068 0.443818 1.486074 -0.666929 0.000968 0.016345 0.017749 0.024148 0.000010 0.000952 -0.000599 -0.010758 0.024017 -0.009434 0.001323 0.008111 1.605417 1.304854 -0.042441 -0.006406 1.825521 0.359439 1.685875 -0.000004 199 H 8.631366 26.257094 4.998694 0.175264 0.927710 0.68478866E+01 0.64814861E+02 1.607729 1.557962 -0.831806 2.519334 0.999582 3.143920 8.708206 0.486855 1.329193 -0.700604 0.020238 -0.007832 0.009026 0.023503 -0.006294 -0.002259 0.001843 0.013629 0.002057 -0.009699 -0.000085 0.009784 1.628930 2.044368 -0.238369 0.179941 1.359213 -0.047322 1.483211 -0.000005 200 H 12.449085 2.194899 9.665959 0.123188 1.111816 0.82688253E+01 0.82090944E+02 1.801476 1.705247 -1.030711 2.405490 0.997710 3.469745 9.862248 0.467835 1.318748 -0.701564 -0.022411 0.042897 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-1.222432 2.311093 0.995538 3.630964 10.535253 0.456310 1.362090 -0.690759 0.006930 -0.045016 0.019122 0.049397 -0.006207 -0.005398 0.002930 -0.032506 -0.001856 -0.018402 -0.000111 0.018513 1.867583 1.469694 -0.141870 0.095664 1.922793 -0.537161 2.210263 -0.000003 204 H 13.472448 1.244502 12.051420 0.178579 0.839655 0.60397864E+01 0.56392578E+02 1.594245 1.530760 -1.195026 2.347341 0.996158 3.448779 10.054676 0.450902 1.454869 -0.672895 0.014030 0.013985 0.014368 0.024472 0.006835 -0.000098 -0.000721 0.002615 0.003263 -0.007531 0.001063 0.006468 1.626645 1.676093 0.365389 0.269065 1.594152 0.252411 1.609689 -0.000003 205 H 12.911382 27.014144 12.142802 0.175557 0.811026 0.58264782E+01 0.54108638E+02 1.578057 1.519525 -1.231181 2.331862 0.995177 3.502752 10.305067 0.443818 1.486075 -0.666928 -0.000968 -0.016345 0.017749 0.024148 0.000010 -0.000952 0.000599 -0.010758 0.024017 -0.009434 0.001323 0.008111 1.605417 1.304854 -0.042441 0.006406 1.825521 -0.359439 1.685875 -0.000004 206 H 11.945634 0.974906 11.818194 0.175264 0.927710 0.68478865E+01 0.64814860E+02 1.607729 1.557962 -0.831806 2.519334 0.999582 3.143920 8.708206 0.486855 1.329193 -0.700604 -0.020238 0.007832 0.009026 0.023503 -0.006294 0.002259 -0.001843 0.013629 0.002057 -0.009699 -0.000085 0.009784 1.628930 2.044368 -0.238369 -0.179941 1.359213 0.047322 1.483211 -0.000005 207 H 5.590085 11.421101 3.973041 0.123188 1.111816 0.82688220E+01 0.82090909E+02 1.801476 1.705247 -1.030711 2.405490 0.997710 3.469744 9.862247 0.467835 1.318749 -0.701564 -0.022411 -0.042897 -0.011716 0.049796 0.013864 0.005153 0.006299 -0.007445 0.015540 -0.016949 -0.000300 0.017249 1.830075 1.572929 0.324533 0.122520 2.177895 0.252895 1.739401 -0.000002 208 H 5.923432 11.693421 6.233023 0.140372 0.861626 0.60967214E+01 0.57203105E+02 1.623326 1.542645 -1.322090 2.274036 0.993829 3.657081 10.777190 0.445980 1.463750 -0.670166 -0.011426 -0.025413 0.026228 0.038266 0.003171 -0.002398 -0.007006 -0.005506 0.030155 -0.009266 -0.004524 0.013790 1.658029 1.400714 0.183661 -0.063356 1.736913 -0.279011 1.836459 -0.000002 209 H 7.409092 15.318000 5.486970 0.151176 0.908423 0.64571115E+01 0.60455472E+02 1.597582 1.525710 -0.868651 2.503178 0.999331 3.213191 8.962972 0.483918 1.351877 -0.694986 0.018023 0.037047 0.010622 0.042546 0.007997 0.005466 -0.001770 -0.021603 -0.003685 -0.015189 0.001136 0.014054 1.619026 1.441396 0.266256 0.149853 1.742096 0.233383 1.673587 -0.000002 210 H 6.905641 15.062019 3.276088 0.124147 1.080483 0.77925530E+01 0.76792723E+02 1.807245 1.682392 -1.222432 2.311093 0.995538 3.630965 10.535258 0.456310 1.362091 -0.690759 0.006930 0.045016 -0.019122 0.049397 0.006207 0.005398 0.002930 -0.032506 -0.001856 -0.018402 -0.000111 0.018513 1.867584 1.469694 0.141871 -0.095664 1.922794 -0.537161 2.210264 -0.000003 211 H 6.613448 12.371498 1.587580 0.178579 0.839655 0.60397914E+01 0.56392633E+02 1.594246 1.530760 -1.195026 2.347341 0.996158 3.448780 10.054678 0.450902 1.454869 -0.672895 0.014030 -0.013985 -0.014368 0.024472 -0.006835 0.000098 -0.000721 0.002615 0.003263 -0.007531 0.001063 0.006468 1.626645 1.676093 -0.365389 -0.269065 1.594152 0.252412 1.609690 -0.000003 212 H 6.052382 13.833856 1.496198 0.175557 0.811026 0.58264782E+01 0.54108638E+02 1.578057 1.519525 -1.231181 2.331862 0.995177 3.502752 10.305067 0.443818 1.486075 -0.666928 -0.000968 0.016345 -0.017749 0.024148 -0.000010 0.000952 0.000599 -0.010758 0.024017 -0.009434 0.001323 0.008111 1.605417 1.304854 0.042441 -0.006406 1.825521 -0.359439 1.685875 -0.000004 213 H 5.086634 12.641094 1.820806 0.175264 0.927710 0.68478863E+01 0.64814860E+02 1.607730 1.557962 -0.831806 2.519334 0.999582 3.143920 8.708207 0.486855 1.329194 -0.700603 -0.020238 -0.007832 -0.009026 0.023503 0.006294 -0.002259 -0.001843 0.013629 0.002057 -0.009699 -0.000085 0.009784 1.628930 2.044368 0.238369 0.179941 1.359213 0.047322 1.483211 -0.000005 214 H 1.268915 15.810899 10.792541 0.123188 1.111816 0.82688220E+01 0.82090909E+02 1.801476 1.705247 -1.030711 2.405490 0.997710 3.469744 9.862247 0.467835 1.318749 -0.701564 0.022411 0.042897 -0.011716 0.049796 0.013864 -0.005153 -0.006299 -0.007445 0.015540 -0.016949 -0.000300 0.017249 1.830075 1.572929 0.324533 -0.122520 2.177895 -0.252895 1.739401 -0.000002 215 H 0.935568 15.538579 13.052523 0.140372 0.861626 0.60967236E+01 0.57203131E+02 1.623326 1.542646 -1.322090 2.274036 0.993829 3.657082 10.777194 0.445980 1.463750 -0.670166 0.011426 0.025413 0.026228 0.038266 0.003171 0.002398 0.007006 -0.005506 0.030155 -0.009266 -0.004524 0.013790 1.658029 1.400714 0.183661 0.063356 1.736914 0.279011 1.836460 -0.000002 216 H 13.167908 11.914000 12.306470 0.151176 0.908415 0.64570479E+01 0.60454810E+02 1.597584 1.525712 -0.868651 2.503178 0.999331 3.213176 8.962965 0.483913 1.351893 -0.694983 -0.018023 -0.037047 0.010622 0.042546 0.007997 -0.005466 0.001770 -0.021603 -0.003685 -0.015189 0.001136 0.014054 1.619028 1.441398 0.266256 -0.149853 1.742097 -0.233383 1.673590 -0.000002 217 H 13.671359 12.169981 10.095588 0.124147 1.080483 0.77925493E+01 0.76792677E+02 1.807245 1.682392 -1.222432 2.311093 0.995538 3.630964 10.535254 0.456310 1.362091 -0.690759 -0.006930 -0.045016 -0.019122 0.049397 0.006207 -0.005398 -0.002930 -0.032506 -0.001856 -0.018402 -0.000111 0.018513 1.867584 1.469694 0.141870 0.095664 1.922793 0.537161 2.210264 -0.000003 218 H 0.245552 14.860502 8.407080 0.178579 0.839655 0.60397876E+01 0.56392592E+02 1.594245 1.530760 -1.195025 2.347341 0.996158 3.448779 10.054676 0.450902 1.454869 -0.672895 -0.014030 0.013985 -0.014368 0.024472 -0.006835 -0.000098 0.000721 0.002615 0.003263 -0.007531 0.001063 0.006468 1.626645 1.676093 -0.365389 0.269065 1.594152 -0.252412 1.609690 -0.000003 219 H 0.806618 13.398144 8.315698 0.175557 0.811026 0.58264782E+01 0.54108638E+02 1.578057 1.519525 -1.231181 2.331862 0.995177 3.502752 10.305067 0.443818 1.486075 -0.666928 0.000968 -0.016345 -0.017749 0.024148 -0.000010 -0.000952 -0.000599 -0.010758 0.024017 -0.009434 0.001323 0.008111 1.605417 1.304854 0.042441 0.006406 1.825521 0.359439 1.685875 -0.000004 220 H 1.772366 14.590906 8.640307 0.175264 0.927710 0.68478856E+01 0.64814852E+02 1.607729 1.557962 -0.831806 2.519334 0.999582 3.143920 8.708207 0.486855 1.329194 -0.700603 0.020238 0.007832 -0.009026 0.023503 0.006294 0.002259 0.001843 0.013629 0.002057 -0.009699 -0.000085 0.009784 1.628930 2.044368 0.238369 -0.179940 1.359213 -0.047321 1.483211 -0.000005 221 H 5.590085 2.194899 10.792541 0.123188 1.111816 0.82688220E+01 0.82090909E+02 1.801476 1.705247 -1.030711 2.405490 0.997710 3.469744 9.862247 0.467835 1.318749 -0.701564 -0.022411 0.042897 -0.011716 0.049796 -0.013864 0.005153 -0.006299 -0.007445 0.015540 -0.016949 -0.000300 0.017249 1.830075 1.572929 -0.324533 0.122520 2.177895 -0.252895 1.739401 -0.000002 222 H 5.923432 1.922579 13.052523 0.140372 0.861625 0.60967188E+01 0.57203079E+02 1.623326 1.542645 -1.322090 2.274036 0.993829 3.657081 10.777193 0.445980 1.463751 -0.670166 -0.011426 0.025413 0.026228 0.038266 -0.003171 -0.002398 0.007006 -0.005506 0.030155 -0.009266 -0.004524 0.013790 1.658029 1.400714 -0.183661 -0.063356 1.736914 0.279011 1.836459 -0.000002 223 H 7.409092 25.530000 12.306470 0.151176 0.908415 0.64570487E+01 0.60454821E+02 1.597585 1.525712 -0.868651 2.503178 0.999331 3.213176 8.962966 0.483912 1.351893 -0.694983 0.018023 -0.037047 0.010622 0.042546 -0.007997 0.005466 0.001770 -0.021603 -0.003685 -0.015189 0.001136 0.014054 1.619028 1.441398 -0.266256 0.149853 1.742098 -0.233383 1.673590 -0.000002 224 H 6.905641 25.785981 10.095588 0.124147 1.080483 0.77925493E+01 0.76792677E+02 1.807245 1.682392 -1.222432 2.311093 0.995538 3.630964 10.535254 0.456310 1.362091 -0.690759 0.006930 -0.045016 -0.019122 0.049397 -0.006207 0.005398 -0.002930 -0.032506 -0.001856 -0.018402 -0.000111 0.018513 1.867584 1.469694 -0.141870 -0.095664 1.922793 0.537161 2.210264 -0.000003 225 H 6.613448 1.244502 8.407080 0.178579 0.839655 0.60397876E+01 0.56392592E+02 1.594245 1.530760 -1.195025 2.347341 0.996158 3.448779 10.054676 0.450902 1.454869 -0.672895 0.014030 0.013985 -0.014368 0.024472 0.006835 0.000098 0.000721 0.002615 0.003263 -0.007531 0.001063 0.006468 1.626645 1.676093 0.365389 -0.269065 1.594152 -0.252412 1.609690 -0.000003 226 H 6.052382 27.014144 8.315698 0.175557 0.811026 0.58264782E+01 0.54108638E+02 1.578057 1.519525 -1.231181 2.331862 0.995177 3.502752 10.305067 0.443818 1.486075 -0.666928 -0.000968 -0.016345 -0.017749 0.024148 0.000010 0.000952 -0.000599 -0.010758 0.024017 -0.009434 0.001323 0.008111 1.605417 1.304854 -0.042441 -0.006406 1.825521 0.359439 1.685875 -0.000004 227 H 5.086634 0.974906 8.640307 0.175264 0.927710 0.68478867E+01 0.64814866E+02 1.607730 1.557962 -0.831806 2.519334 0.999582 3.143920 8.708208 0.486855 1.329194 -0.700603 -0.020238 0.007832 -0.009026 0.023503 -0.006294 -0.002259 0.001843 0.013629 0.002057 -0.009699 -0.000085 0.009784 1.628931 2.044368 -0.238369 0.179940 1.359213 -0.047321 1.483211 -0.000005 228 H 1.268915 25.037101 3.973041 0.123188 1.111816 0.82688223E+01 0.82090910E+02 1.801476 1.705247 -1.030711 2.405490 0.997710 3.469744 9.862246 0.467835 1.318749 -0.701564 0.022411 -0.042897 -0.011716 0.049796 -0.013864 -0.005153 0.006299 -0.007445 0.015540 -0.016949 -0.000300 0.017249 1.830075 1.572929 -0.324533 -0.122520 2.177895 0.252895 1.739401 -0.000002 229 H 0.935568 25.309421 6.233023 0.140372 0.861626 0.60967214E+01 0.57203105E+02 1.623326 1.542645 -1.322090 2.274036 0.993829 3.657081 10.777190 0.445980 1.463750 -0.670166 0.011426 -0.025413 0.026228 0.038266 -0.003171 0.002398 -0.007006 -0.005506 0.030155 -0.009266 -0.004524 0.013790 1.658029 1.400714 -0.183661 0.063355 1.736913 -0.279011 1.836459 -0.000002 230 H 13.167908 1.702000 5.486970 0.151176 0.908423 0.64571110E+01 0.60455469E+02 1.597583 1.525710 -0.868651 2.503178 0.999331 3.213191 8.962973 0.483918 1.351877 -0.694986 -0.018023 0.037047 0.010622 0.042546 -0.007997 -0.005466 -0.001770 -0.021603 -0.003685 -0.015189 0.001136 0.014054 1.619027 1.441396 -0.266256 -0.149853 1.742096 0.233383 1.673587 -0.000002 231 H 13.671359 1.446019 3.276088 0.124147 1.080483 0.77925543E+01 0.76792739E+02 1.807245 1.682392 -1.222432 2.311093 0.995538 3.630965 10.535258 0.456310 1.362091 -0.690759 -0.006930 0.045016 -0.019122 0.049397 -0.006207 -0.005398 0.002930 -0.032506 -0.001856 -0.018402 -0.000111 0.018513 1.867584 1.469694 -0.141871 0.095664 1.922794 -0.537161 2.210264 -0.000003 232 H 0.245552 25.987498 1.587580 0.178579 0.839656 0.60397922E+01 0.56392641E+02 1.594246 1.530760 -1.195025 2.347341 0.996158 3.448780 10.054677 0.450902 1.454868 -0.672895 -0.014030 -0.013985 -0.014368 0.024472 0.006835 -0.000098 -0.000721 0.002615 0.003263 -0.007531 0.001063 0.006468 1.626645 1.676093 0.365389 0.269065 1.594152 0.252412 1.609690 -0.000003 233 H 0.806618 0.217856 1.496198 0.175557 0.811026 0.58264782E+01 0.54108638E+02 1.578057 1.519525 -1.231181 2.331862 0.995177 3.502752 10.305067 0.443818 1.486075 -0.666928 0.000968 0.016345 -0.017749 0.024148 0.000010 -0.000952 0.000599 -0.010758 0.024017 -0.009434 0.001323 0.008111 1.605417 1.304854 -0.042441 0.006406 1.825521 -0.359439 1.685875 -0.000004 234 H 1.772366 26.257094 1.820806 0.175264 0.927710 0.68478866E+01 0.64814861E+02 1.607729 1.557962 -0.831806 2.519334 0.999582 3.143920 8.708206 0.486855 1.329193 -0.700604 0.020238 -0.007832 -0.009026 0.023503 -0.006294 0.002259 -0.001843 0.013629 0.002057 -0.009699 -0.000085 0.009784 1.628930 2.044368 -0.238369 -0.179941 1.359213 0.047322 1.483211 -0.000005 235 H 8.127915 15.810899 9.665959 0.123188 1.111816 0.82688220E+01 0.82090909E+02 1.801476 1.705247 -1.030711 2.405490 0.997710 3.469744 9.862247 0.467835 1.318749 -0.701564 0.022411 0.042897 0.011716 0.049796 0.013864 0.005153 0.006299 -0.007445 0.015540 -0.016949 -0.000300 0.017249 1.830075 1.572929 0.324533 0.122520 2.177895 0.252895 1.739401 -0.000002 236 H 7.794568 15.538579 7.405977 0.140372 0.861625 0.60967188E+01 0.57203079E+02 1.623326 1.542645 -1.322090 2.274036 0.993829 3.657081 10.777193 0.445980 1.463751 -0.670166 0.011426 0.025413 -0.026228 0.038266 0.003171 -0.002398 -0.007006 -0.005506 0.030155 -0.009266 -0.004524 0.013790 1.658029 1.400714 0.183661 -0.063356 1.736913 -0.279011 1.836459 -0.000002 237 H 6.308908 11.914000 8.152030 0.151176 0.908415 0.64570483E+01 0.60454813E+02 1.597584 1.525712 -0.868651 2.503178 0.999331 3.213176 8.962964 0.483913 1.351893 -0.694983 -0.018023 -0.037047 -0.010622 0.042546 0.007997 0.005466 -0.001770 -0.021603 -0.003685 -0.015189 0.001136 0.014054 1.619028 1.441398 0.266256 0.149853 1.742097 0.233383 1.673589 -0.000002 238 H 6.812359 12.169981 10.362912 0.124147 1.080483 0.77925499E+01 0.76792683E+02 1.807245 1.682392 -1.222431 2.311093 0.995538 3.630964 10.535253 0.456310 1.362090 -0.690759 -0.006930 -0.045016 0.019122 0.049397 0.006207 0.005398 0.002930 -0.032506 -0.001856 -0.018402 -0.000111 0.018513 1.867583 1.469694 0.141870 -0.095664 1.922793 -0.537161 2.210263 -0.000003 239 H 7.104552 14.860502 12.051420 0.178579 0.839655 0.60397876E+01 0.56392592E+02 1.594245 1.530760 -1.195025 2.347341 0.996158 3.448779 10.054676 0.450902 1.454869 -0.672895 -0.014030 0.013985 0.014368 0.024472 -0.006835 0.000098 -0.000721 0.002615 0.003263 -0.007531 0.001063 0.006468 1.626645 1.676093 -0.365389 -0.269065 1.594152 0.252412 1.609690 -0.000003 240 H 7.665618 13.398144 12.142802 0.175557 0.811026 0.58264782E+01 0.54108638E+02 1.578057 1.519525 -1.231181 2.331862 0.995177 3.502752 10.305067 0.443818 1.486075 -0.666928 0.000968 -0.016345 0.017749 0.024148 -0.000010 0.000952 0.000599 -0.010758 0.024017 -0.009434 0.001323 0.008111 1.605417 1.304854 0.042441 -0.006406 1.825521 -0.359439 1.685875 -0.000004 241 H 8.631366 14.590906 11.818194 0.175264 0.927710 0.68478865E+01 0.64814861E+02 1.607729 1.557962 -0.831806 2.519334 0.999582 3.143920 8.708206 0.486855 1.329193 -0.700604 0.020238 0.007832 0.009026 0.023503 0.006294 -0.002259 -0.001843 0.013629 0.002057 -0.009699 -0.000085 0.009784 1.628930 2.044368 0.238369 0.179941 1.359213 0.047322 1.483211 -0.000005 242 H 12.449085 11.421101 2.846459 0.123188 1.111816 0.82688265E+01 0.82090960E+02 1.801476 1.705247 -1.030711 2.405490 0.997710 3.469745 9.862249 0.467835 1.318748 -0.701564 -0.022411 -0.042897 0.011716 0.049796 0.013864 -0.005153 -0.006299 -0.007445 0.015540 -0.016949 -0.000300 0.017249 1.830075 1.572929 0.324533 -0.122520 2.177895 -0.252895 1.739401 -0.000002 243 H 12.782432 11.693421 0.586477 0.140372 0.861626 0.60967214E+01 0.57203105E+02 1.623326 1.542645 -1.322090 2.274036 0.993829 3.657081 10.777190 0.445980 1.463750 -0.670166 -0.011426 -0.025413 -0.026228 0.038266 0.003171 0.002398 0.007006 -0.005506 0.030155 -0.009266 -0.004524 0.013790 1.658029 1.400714 0.183661 0.063355 1.736913 0.279011 1.836459 -0.000002 244 H 0.550092 15.318000 1.332530 0.151176 0.908423 0.64571115E+01 0.60455472E+02 1.597582 1.525710 -0.868651 2.503178 0.999331 3.213191 8.962972 0.483918 1.351877 -0.694986 0.018023 0.037047 -0.010622 0.042546 0.007997 -0.005466 0.001770 -0.021603 -0.003685 -0.015189 0.001136 0.014054 1.619026 1.441396 0.266256 -0.149853 1.742096 -0.233383 1.673587 -0.000002 245 H 0.046641 15.062019 3.543412 0.124147 1.080483 0.77925543E+01 0.76792739E+02 1.807245 1.682392 -1.222432 2.311093 0.995538 3.630965 10.535258 0.456310 1.362091 -0.690759 0.006930 0.045016 0.019122 0.049397 0.006207 -0.005398 -0.002930 -0.032506 -0.001856 -0.018402 -0.000111 0.018513 1.867584 1.469694 0.141871 0.095664 1.922794 0.537161 2.210264 -0.000003 246 H 13.472448 12.371498 5.231920 0.178579 0.839655 0.60397868E+01 0.56392584E+02 1.594246 1.530760 -1.195025 2.347341 0.996158 3.448779 10.054677 0.450901 1.454870 -0.672895 0.014030 -0.013985 0.014368 0.024472 -0.006835 -0.000098 0.000721 0.002615 0.003263 -0.007531 0.001063 0.006468 1.626645 1.676093 -0.365389 0.269065 1.594152 -0.252412 1.609690 -0.000003 247 H 12.911382 13.833856 5.323302 0.175557 0.811027 0.58264829E+01 0.54108689E+02 1.578057 1.519525 -1.231181 2.331862 0.995177 3.502753 10.305068 0.443818 1.486074 -0.666929 -0.000968 0.016345 0.017749 0.024148 -0.000010 -0.000952 -0.000599 -0.010758 0.024017 -0.009434 0.001323 0.008111 1.605417 1.304854 0.042441 0.006406 1.825521 0.359439 1.685875 -0.000004 248 H 11.945634 12.641094 4.998694 0.175264 0.927710 0.68478866E+01 0.64814861E+02 1.607729 1.557962 -0.831806 2.519334 0.999582 3.143920 8.708206 0.486855 1.329193 -0.700604 -0.020238 -0.007832 0.009026 0.023503 0.006294 0.002259 0.001843 0.013629 0.002057 -0.009699 -0.000085 0.009784 1.628930 2.044368 0.238369 -0.179941 1.359213 -0.047322 1.483211 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000168 The total net atomic charge of the unit cell is -0.000008 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= 164816 The rms potential error without charges in kcal/mol is= 4.32667 The rms potential error with partial charges in kcal/mol is= 1.31747 The RRMSE value at monopole order= 0.30450 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.32321 The RRMSE value at monopole order with cloud penetration is= 0.30583 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30395 The RRMSE value at dipole order= 0.07025 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29388 The RRMSE value at dipole order with cloud penetration= 0.06792 ****************************************************** 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.