324 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.566000 0.000000 0.000000 }, { -4.056766 15.500941 0.000000 }, { 0.000000 0.000000 24.182000 }] Cd -0.725786 14.895164 21.992078 0.849335 Cd 1.952020 0.605777 9.901078 0.849335 Cd 7.235020 0.605777 2.189922 0.849335 Cd 4.557214 14.895164 14.280922 0.849335 H -2.417628 11.999278 22.494096 0.109071 H -2.287361 14.981659 0.841534 0.124187 H 6.564616 13.436216 1.622612 0.125596 H 6.115318 10.768504 22.278877 0.136620 H 4.661249 8.936292 22.462660 0.115916 H 4.571008 9.418372 2.277944 0.130538 H 6.027662 11.216481 2.086907 0.119169 H 5.892604 1.481890 22.895518 0.108733 H 2.192162 1.692703 -0.004836 0.113090 H 3.247134 3.822532 0.519913 0.115471 H 6.974265 3.501663 22.257113 0.131674 H 8.437419 5.295121 22.286131 0.116327 H 6.638305 6.787862 1.308246 0.121219 H 5.145736 5.009904 1.305828 0.127220 H 3.074618 3.545065 19.507619 0.111482 H 2.004987 5.443930 18.685431 0.104910 H 9.017095 3.714025 19.408473 0.116566 H -0.493491 1.829111 20.204061 0.121504 H -1.265575 7.803174 15.914174 0.109171 H -1.326796 6.515046 20.305625 0.114230 H 0.099157 6.048467 15.266097 0.158266 H 1.128479 5.583439 16.354287 0.159239 H -0.151374 4.724687 16.068939 0.169960 H 7.340366 9.438523 19.705912 0.160325 H 7.115193 8.114743 20.511172 0.163493 H -2.176717 8.987446 20.779593 0.164729 H -1.101096 10.416632 16.426833 0.109872 H -2.183546 12.186840 15.464389 0.113641 H 4.872266 10.762303 16.852436 0.116415 H 6.004112 8.948693 17.759261 0.103363 H 3.643862 3.501663 10.403096 0.109071 H 3.513595 0.519282 12.932534 0.124187 H 5.227618 2.064725 13.713612 0.125596 H 5.676916 4.732437 10.187877 0.136620 H 7.130985 6.564649 10.371660 0.115916 H 7.221226 6.082569 14.368944 0.130538 H 5.764572 4.284460 14.177907 0.119169 H 5.899630 14.019051 10.804518 0.108733 H -0.965928 13.808238 12.086164 0.113090 H -2.020900 11.678409 12.610913 0.115471 H 4.817969 11.999278 10.166113 0.131674 H 3.354815 10.205820 10.195131 0.116327 H 5.153929 8.713079 13.399246 0.121219 H 6.646498 10.491037 13.396828 0.127220 H -1.848384 11.955876 7.416619 0.111482 H -0.778753 10.057011 6.594431 0.104910 H 2.775139 11.786916 7.317473 0.116566 H 1.719725 13.671830 8.113061 0.121504 H 2.491809 7.697767 3.823174 0.109171 H 2.553030 8.985895 8.214625 0.114230 H 1.127077 9.452474 3.175097 0.158266 H 0.097755 9.917502 4.263287 0.159240 H 1.377608 10.776254 3.977939 0.169960 H 4.451868 6.062418 7.614912 0.160325 H 4.677041 7.386198 8.420172 0.163493 H 3.402951 6.513495 8.688593 0.164729 H 2.327330 5.084309 4.335833 0.109872 H 3.409780 3.314101 3.373389 0.113642 H 6.919968 4.738638 4.761436 0.116415 H 5.788122 6.552248 5.668261 0.103363 H 8.926862 3.501663 1.687904 0.109071 H 8.796595 0.519282 23.340466 0.124188 H -0.055382 2.064725 22.559388 0.125596 H 0.393916 4.732437 1.903123 0.136620 H 1.847985 6.564649 1.719340 0.115917 H 1.938226 6.082569 21.904056 0.130538 H 0.481572 4.284460 22.095093 0.119169 H 0.616630 14.019051 1.286482 0.108733 H 4.317072 13.808238 0.004836 0.113090 H 3.262100 11.678409 23.662087 0.115471 H -0.465031 11.999278 1.924887 0.131674 H -1.928185 10.205820 1.895869 0.116326 H -0.129071 8.713079 22.873754 0.121219 H 1.363498 10.491037 22.876172 0.127219 H 3.434616 11.955876 4.674381 0.111481 H 4.504247 10.057011 5.496569 0.104910 H -2.507861 11.786916 4.773527 0.116566 H -3.563275 13.671830 3.977939 0.121505 H 7.774809 7.697767 8.267826 0.109170 H 7.836030 8.985895 3.876375 0.114229 H 6.410077 9.452474 8.915903 0.158266 H 5.380755 9.917502 7.827713 0.159239 H 6.660608 10.776254 8.113061 0.169959 H -0.831132 6.062418 4.476088 0.160325 H -0.605959 7.386198 3.670828 0.163492 H 8.685951 6.513495 3.402407 0.164728 H 7.610330 5.084309 7.755167 0.109872 H 8.692780 3.314101 8.717611 0.113642 H 1.636968 4.738638 7.329564 0.116415 H 0.505122 6.552248 6.422739 0.103363 H 2.865372 11.999278 13.778904 0.109071 H 2.995639 14.981659 11.249466 0.124188 H 1.281616 13.436216 10.468388 0.125596 H 0.832318 10.768504 13.994123 0.136620 H -0.621751 8.936292 13.810340 0.115917 H -0.711992 9.418372 9.813056 0.130538 H 0.744662 11.216481 10.004093 0.119169 H 0.609604 1.481890 13.377482 0.108733 H 7.475162 1.692703 12.095836 0.113090 H 8.530134 3.822532 11.571087 0.115471 H 1.691265 3.501663 14.015887 0.131674 H 3.154419 5.295121 13.986869 0.116326 H 1.355305 6.787862 10.782754 0.121219 H -0.137264 5.009904 10.785172 0.127219 H 8.357618 3.545065 16.765381 0.111481 H 7.287987 5.443930 17.587569 0.104910 H 3.734095 3.714025 16.864527 0.116566 H 4.789509 1.829111 16.068939 0.121505 H 4.017425 7.803174 20.358826 0.109170 H 3.956204 6.515046 15.967375 0.114229 H 5.382157 6.048467 21.006903 0.158266 H 6.411479 5.583439 19.918713 0.159239 H 5.131626 4.724687 20.204061 0.169959 H 2.057366 9.438523 16.567088 0.160325 H 1.832193 8.114743 15.761828 0.163492 H 3.106283 8.987446 15.493407 0.164728 H 4.181904 10.416632 19.846167 0.109872 H 3.099454 12.186840 20.808611 0.113642 H -0.410734 10.762303 19.420564 0.116415 H 0.721112 8.948693 18.513739 0.103363 C -2.596426 12.557312 23.217138 0.098402 C -2.529360 14.186461 0.423185 -0.049799 C -3.478413 13.335460 0.860879 -0.102506 C 6.182718 11.173078 0.079801 0.181344 C 5.797728 10.500337 23.110737 -0.169132 C 4.920007 9.409071 23.219556 -0.137051 C 4.435183 9.037049 0.307111 0.152348 C 4.864787 9.692738 1.438829 -0.125011 C 5.740225 10.768504 1.325174 -0.163290 C 5.106065 1.790359 23.282430 0.108576 C 3.074769 1.917466 23.990962 -0.044640 C 3.649367 3.097088 0.099146 -0.092826 C 5.894611 4.098449 23.865216 0.188953 C 6.892154 4.166653 22.902772 -0.172430 C 7.764016 5.243968 22.924536 -0.141715 C 7.658807 6.231378 23.862798 0.158152 C 6.696038 6.135272 0.648078 -0.137489 C 5.802723 5.067258 0.650496 -0.157086 C 2.091694 1.317580 20.516009 0.556012 C 1.425919 2.484801 19.920164 -0.014709 C 2.145961 3.572967 19.481019 -0.107004 C 1.506431 4.724687 18.997379 -0.160397 C 0.106134 4.774290 18.994961 0.096178 C -0.619842 3.684574 19.430237 -0.157674 C 0.009943 2.549905 19.901786 -0.105852 C -0.590010 6.005065 18.508903 0.001722 C -0.554477 6.394138 17.164384 0.147178 C -1.279270 7.536558 16.804797 -0.237682 C -2.009851 8.285253 17.702675 0.004837 C -2.043507 7.913230 19.052998 0.149648 C -1.320988 6.775461 19.413310 -0.237578 C 0.198199 5.617541 16.119721 -0.525898 C 7.773552 8.683627 20.107333 -0.518721 C 7.839515 9.497427 17.176475 0.091232 C -2.025754 10.481736 16.499379 -0.149706 C -2.667924 11.546651 15.935938 -0.104527 C 6.510900 11.675309 16.064103 -0.021208 C 5.795376 10.690999 16.758126 -0.107130 C 6.477282 9.607483 17.302221 -0.159928 C 5.769210 12.837879 15.460036 0.562542 C 3.822660 2.943629 11.126138 0.098402 C 3.755594 1.314480 12.514185 -0.049799 C 4.704647 2.165481 12.951879 -0.102506 C 5.609516 4.327863 12.170801 0.181344 C 5.994506 5.000604 11.019737 -0.169132 C 6.872227 6.091870 11.128556 -0.137051 C 7.357051 6.463892 12.398111 0.152348 C 6.927447 5.808203 13.529829 -0.125011 C 6.052009 4.732437 13.416174 -0.163290 C 6.686169 13.710582 11.191430 0.108576 C -1.848535 13.583475 11.899962 -0.044640 C -2.423133 12.403853 12.190146 -0.092826 C 5.897623 11.402492 11.774216 0.188953 C 4.900080 11.334288 10.811772 -0.172430 C 4.028218 10.256973 10.833536 -0.141715 C 4.133427 9.269563 11.771798 0.158152 C 5.096196 9.365669 12.739078 -0.137489 C 5.989511 10.433683 12.741496 -0.157086 C -0.865460 14.183361 8.425009 0.556012 C -0.199685 13.016140 7.829164 -0.014709 C -0.919727 11.927974 7.390019 -0.107004 C -0.280197 10.776254 6.906379 -0.160397 C 1.120100 10.726651 6.903961 0.096178 C 1.846076 11.816367 7.339237 -0.157674 C 1.216291 12.951036 7.810786 -0.105852 C 1.816244 9.495876 6.417903 0.001722 C 1.780711 9.106803 5.073384 0.147178 C 2.505504 7.964383 4.713797 -0.237682 C 3.236085 7.215688 5.611675 0.004837 C 3.269741 7.587711 6.961998 0.149648 C 2.547222 8.725480 7.322310 -0.237578 C 1.028035 9.883400 4.028721 -0.525899 C 4.018682 6.817314 8.016333 -0.518721 C 3.952719 6.003514 5.085475 0.091232 C 3.251988 5.019205 4.408379 -0.149706 C 3.894158 3.954290 3.844938 -0.104527 C 5.281334 3.825632 3.973103 -0.021207 C 5.996858 4.809942 4.667126 -0.107130 C 5.314952 5.893458 5.211221 -0.159928 C 6.023024 2.663062 3.369036 0.562542 C 9.105660 2.943629 0.964862 0.098402 C 9.038594 1.314480 23.758815 -0.049799 C -0.578353 2.165481 23.321121 -0.102506 C 0.326516 4.327863 24.102199 0.181344 C 0.711506 5.000604 1.071263 -0.169132 C 1.589227 6.091870 0.962444 -0.137050 C 2.074051 6.463892 23.874889 0.152343 C 1.644447 5.808203 22.743171 -0.125013 C 0.769009 4.732437 22.856826 -0.163289 C 1.403169 13.710582 0.899570 0.108576 C 3.434465 13.583475 0.191038 -0.044640 C 2.859867 12.403853 24.082854 -0.092826 C 0.614623 11.402492 0.316784 0.188954 C -0.382920 11.334288 1.279228 -0.172429 C -1.254782 10.256973 1.257464 -0.141716 C -1.149573 9.269563 0.319202 0.158146 C -0.186804 9.365669 23.533922 -0.137488 C 0.706511 10.433683 23.531504 -0.157087 C 4.417540 14.183361 3.665991 0.556012 C 5.083315 13.016140 4.261836 -0.014709 C 4.363273 11.927974 4.700981 -0.107004 C 5.002803 10.776254 5.184621 -0.160397 C 6.403100 10.726651 5.187039 0.096178 C 7.129076 11.816367 4.751763 -0.157674 C 6.499291 12.951036 4.280214 -0.105852 C 7.099244 9.495876 5.673097 0.001722 C 7.063711 9.106803 7.017616 0.147178 C 7.788504 7.964383 7.377203 -0.237682 C 8.519085 7.215688 6.479325 0.004837 C -2.013259 7.587711 5.129002 0.149648 C 7.830222 8.725480 4.768690 -0.237578 C 6.311035 9.883400 8.062279 -0.525898 C -1.264318 6.817314 4.074667 -0.518721 C -1.330281 6.003514 7.005525 0.091232 C 8.534988 5.019205 7.682621 -0.149706 C 9.177158 3.954290 8.246062 -0.104527 C -0.001666 3.825632 8.117897 -0.021207 C 0.713858 4.809942 7.423874 -0.107130 C 0.031952 5.893458 6.879779 -0.159928 C 0.740024 2.663062 8.721964 0.562542 C 2.686574 12.557312 13.055862 0.098402 C 2.753640 14.186461 11.667815 -0.049799 C 1.804587 13.335460 11.230121 -0.102506 C 0.899718 11.173078 12.011199 0.181344 C 0.514728 10.500337 13.162263 -0.169132 C -0.362993 9.409071 13.053444 -0.137050 C -0.847817 9.037049 11.783889 0.152343 C -0.418213 9.692738 10.652171 -0.125013 C 0.457225 10.768504 10.765826 -0.163289 C -0.176935 1.790359 12.990570 0.108576 C 8.357769 1.917466 12.282038 -0.044640 C 8.932367 3.097088 11.991854 -0.092826 C 0.611611 4.098449 12.407784 0.188954 C 1.609154 4.166653 13.370228 -0.172429 C 2.481016 5.243968 13.348464 -0.141716 C 2.375807 6.231378 12.410202 0.158146 C 1.413038 6.135272 11.442922 -0.137488 C 0.519723 5.067258 11.440504 -0.157086 C 7.374694 1.317580 15.756991 0.556012 C 6.708919 2.484801 16.352836 -0.014709 C 7.428961 3.572967 16.791981 -0.107004 C 6.789431 4.724687 17.275621 -0.160397 C 5.389134 4.774290 17.278039 0.096178 C 4.663158 3.684574 16.842763 -0.157674 C 5.292943 2.549905 16.371214 -0.105852 C 4.692990 6.005065 17.764097 0.001722 C 4.728523 6.394138 19.108616 0.147178 C 4.003730 7.536558 19.468203 -0.237682 C 3.273149 8.285253 18.570325 0.004837 C 3.239493 7.913230 17.220002 0.149648 C 3.962012 6.775461 16.859690 -0.237578 C 5.481199 5.617541 20.153279 -0.525898 C 2.490552 8.683627 16.165667 -0.518721 C 2.556515 9.497427 19.096525 0.091232 C 3.257246 10.481736 19.773621 -0.149706 C 2.615076 11.546651 20.337062 -0.104527 C 1.227900 11.675309 20.208897 -0.021207 C 0.512376 10.690999 19.514874 -0.107130 C 1.194282 9.607483 18.970779 -0.159928 C 0.486210 12.837879 20.812964 0.562542 N -1.974460 13.701282 23.446625 -0.267296 N 7.040382 12.304647 -0.016202 0.020872 N 3.487010 7.976784 0.531037 -0.125990 N 8.598537 7.311794 23.742855 -0.132004 N 4.952203 3.024234 23.830394 0.020848 N 3.992738 1.086616 23.374321 -0.269368 N 3.200694 1.799659 11.355625 -0.267296 N 4.751852 3.196294 12.074798 0.020872 N 8.305224 7.524157 12.622037 -0.125990 N 3.193697 8.189147 11.651855 -0.132004 N 6.840031 12.476707 11.739394 0.020848 N -2.766504 14.414325 11.283321 -0.269368 N 8.483694 1.799659 0.735375 -0.267296 N -0.531148 3.196294 0.016202 0.020872 N 3.022224 7.524157 23.650963 -0.125925 N -2.089303 8.189147 0.439145 -0.131935 N 1.557031 12.476707 0.351606 0.020848 N 2.516496 14.414325 0.807679 -0.269368 N 3.308540 13.701282 12.826375 -0.267296 N 1.757382 12.304647 12.107202 0.020872 N -1.795990 7.976784 11.559963 -0.125925 N 3.315537 7.311794 12.530145 -0.131935 N -0.330797 3.024234 12.442606 0.020848 N 9.275738 1.086616 12.898679 -0.269368 O 1.421366 0.523932 21.258638 -0.577913 O 3.340107 1.137769 20.315782 -0.569717 O 4.538148 12.923135 15.624232 -0.559147 O 6.427708 13.709032 14.810991 -0.577811 O -0.195132 14.977009 9.167638 -0.577913 O -2.113873 14.363172 8.224782 -0.569717 O 7.254086 2.577806 3.533232 -0.559147 O 5.364526 1.791909 2.719991 -0.577811 O 5.087868 14.977009 2.923362 -0.577913 O 3.169127 14.363172 3.866218 -0.569717 O 1.971086 2.577806 8.557768 -0.559147 O 0.081526 1.791909 9.371009 -0.577811 O 6.704366 0.523932 15.014362 -0.577913 O 8.623107 1.137769 15.957218 -0.569717 O -0.744852 12.923135 20.648768 -0.559147 O 1.144708 13.709032 21.462009 -0.577811 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 -0.725786 14.895164 21.992078 0.849335 188.563940 0.47873320E+04 0.18600142E+06 24.695449 21.196508 1.032201 2.019264 0.998271 79.689680 214.266511 0.447937 0.351938 -1.223439 0.003360 0.002986 -0.105308 0.105404 -0.033703 -0.010289 0.019788 0.103005 -0.037850 -0.060788 -0.010027 0.070815 29.608846 19.523283 -5.006185 -0.439812 47.918907 -1.572524 21.384347 -0.000003 2 Cd 1.952020 0.605777 9.901078 0.849335 188.563948 0.47873324E+04 0.18600144E+06 24.695449 21.196509 1.032201 2.019264 0.998271 79.689683 214.266521 0.447937 0.351938 -1.223439 -0.003360 -0.002986 -0.105308 0.105404 -0.033703 0.010289 -0.019788 0.103005 -0.037850 -0.060788 -0.010027 0.070815 29.608846 19.523284 -5.006185 0.439813 47.918907 1.572524 21.384348 0.000003 3 Cd 7.235020 0.605777 2.189922 0.849335 188.563930 0.47873318E+04 0.18600141E+06 24.695448 21.196508 1.032201 2.019264 0.998271 79.689678 214.266506 0.447937 0.351938 -1.223439 -0.003360 -0.002986 0.105308 0.105404 -0.033703 -0.010289 0.019788 0.103005 -0.037850 -0.060788 -0.010027 0.070815 29.608845 19.523282 -5.006186 -0.439812 47.918905 -1.572525 21.384347 -0.000003 4 Cd 4.557214 14.895164 14.280922 0.849335 188.563945 0.47873323E+04 0.18600144E+06 24.695449 21.196508 1.032201 2.019264 0.998271 79.689682 214.266519 0.447937 0.351938 -1.223439 0.003360 0.002986 0.105308 0.105404 -0.033703 0.010289 -0.019788 0.103005 -0.037850 -0.060788 -0.010027 0.070815 29.608846 19.523283 -5.006186 0.439813 47.918907 1.572525 21.384348 0.000003 5 H -2.417628 11.999278 22.494096 0.109071 1.113139 0.81918627E+01 0.81210662E+02 1.795449 1.691819 -1.074946 2.371232 0.997243 3.602869 10.263703 0.471541 1.310256 -0.702060 0.014670 -0.026276 -0.044778 0.053951 0.004963 -0.006440 0.012113 -0.012926 0.011811 -0.016259 -0.000114 0.016373 1.814107 1.591640 -0.077224 -0.247867 1.820257 0.445255 2.030423 -0.000001 6 H -2.287361 14.981659 0.841534 0.124187 1.086199 0.74631798E+01 0.71745855E+02 1.733988 1.590818 -0.800771 2.512952 0.999627 3.268950 8.949375 0.501055 1.271593 -0.712639 0.008091 0.039051 0.025218 0.047185 0.008249 -0.011295 0.014546 -0.008924 0.021107 -0.023164 0.003718 0.019446 1.820623 1.553284 0.390733 0.080910 2.459760 0.249239 1.448824 -0.000003 7 H 6.564616 13.436216 1.622612 0.125596 1.002901 0.70179021E+01 0.67710644E+02 1.725192 1.600622 -1.498887 2.162956 0.993299 3.888276 11.347428 0.463719 1.368994 -0.686436 -0.019916 0.012557 0.033227 0.040723 0.013529 -0.007452 0.009496 -0.007773 0.003226 -0.020890 0.006269 0.014621 1.763486 1.749235 -0.030005 -0.507737 1.455597 0.027938 2.085627 -0.000001 8 H 6.115318 10.768504 22.278877 0.136620 0.925812 0.66338513E+01 0.61862925E+02 1.548973 1.493113 -0.791529 2.522058 0.999766 3.142550 8.446854 0.521184 1.260232 -0.714928 0.010217 0.008466 -0.037158 0.039456 0.007502 -0.003181 -0.002175 -0.006808 0.033828 -0.013967 0.001348 0.012619 1.557939 1.455195 0.128397 -0.198340 1.354602 -0.089871 1.864021 -0.000001 9 H 4.661249 8.936292 22.462660 0.115916 1.022788 0.73743009E+01 0.71966653E+02 1.753914 1.643760 -1.380188 2.220713 0.993926 3.842745 11.243417 0.456781 1.374002 -0.686469 -0.003251 -0.016118 -0.032327 0.036268 -0.002463 -0.003212 0.004650 -0.010028 0.046209 -0.013451 -0.003540 0.016991 1.810824 1.562975 0.204579 0.209653 1.693268 0.414766 2.176229 0.000000 10 H 4.571008 9.418372 2.277944 0.130538 0.937194 0.67459291E+01 0.64319855E+02 1.663221 1.582868 -1.095554 2.376855 0.996523 3.534938 10.189579 0.461237 1.392768 -0.684835 -0.009733 -0.010379 0.035828 0.038550 0.001801 -0.003802 -0.005301 0.000032 0.024704 -0.006225 -0.005109 0.011334 1.697261 1.474271 0.142432 -0.224606 1.438734 -0.193249 2.178779 -0.000001 11 H 6.027662 11.216481 2.086907 0.119169 0.936012 0.68233986E+01 0.65834123E+02 1.702979 1.620736 -1.465406 2.183902 0.992500 3.935977 11.753400 0.439745 1.443627 -0.672643 0.007140 0.013212 0.029384 0.032999 0.008640 -0.001586 -0.002207 -0.003894 0.012611 -0.010959 0.002481 0.008478 1.737250 1.507661 0.181855 0.205267 1.611618 0.281991 2.092471 -0.000001 12 H 5.892604 1.481890 22.895518 0.108733 1.156571 0.85546938E+01 0.85331724E+02 1.821258 1.715681 -0.940317 2.440051 0.998140 3.476537 9.783856 0.475883 1.290327 -0.708057 0.041114 -0.027608 -0.027549 0.056670 -0.003929 -0.014410 0.014912 0.000206 -0.032427 -0.023793 0.001480 0.022314 1.836474 2.249138 -0.236440 -0.265001 1.743567 0.106539 1.516716 -0.000003 13 H 2.192162 1.692703 -0.004836 0.113090 1.087475 0.76404676E+01 0.74730658E+02 1.796539 1.654715 -1.049443 2.385503 0.996535 3.599434 10.317235 0.465982 1.343872 -0.694880 -0.040599 -0.008558 0.010722 0.042855 0.000801 -0.013211 0.008887 0.005614 -0.028895 -0.019901 0.004069 0.015831 1.870031 2.537053 0.339947 -0.127284 1.701905 -0.068694 1.371134 -0.000002 14 H 3.247134 3.822532 0.519913 0.115471 1.008957 0.73362145E+01 0.71742930E+02 1.753972 1.655113 -1.460431 2.182853 0.992455 3.928469 11.633053 0.447285 1.400279 -0.680935 -0.021637 0.026563 0.020500 0.039925 0.004091 -0.009330 0.007909 0.002936 -0.033898 -0.018652 0.007502 0.011150 1.781561 1.753104 -0.352637 -0.140199 2.044453 0.341034 1.547126 -0.000001 15 H 6.974265 3.501663 22.257113 0.131674 0.990239 0.74387791E+01 0.71664988E+02 1.644218 1.601225 -0.824646 2.501447 0.999409 3.309416 9.158182 0.491888 1.292512 -0.707636 0.005179 -0.023120 -0.030217 0.038398 0.007071 -0.008658 0.012789 -0.006588 0.019369 -0.019328 0.002560 0.016768 1.641376 1.464666 0.033297 -0.032362 1.754639 0.256763 1.704825 -0.000003 16 H 8.437419 5.295121 22.286131 0.116327 0.935402 0.67091914E+01 0.64186478E+02 1.684205 1.593982 -1.242827 2.295914 0.993751 3.745565 10.984125 0.450822 1.420129 -0.678282 0.023560 -0.001469 -0.025724 0.034913 0.001643 -0.010942 0.004695 0.001429 0.007326 -0.011984 -0.000469 0.012452 1.728291 1.909151 0.064149 -0.406709 1.404987 -0.073106 1.870735 -0.000001 17 H 6.638305 6.787862 1.308246 0.121219 1.043853 0.78697541E+01 0.78017071E+02 1.781080 1.703962 -1.304399 2.263896 0.994835 3.787200 11.147908 0.446568 1.383534 -0.685666 -0.009094 0.020232 0.029610 0.036997 -0.005824 -0.011374 0.009004 0.005248 0.039934 -0.013228 -0.009290 0.022517 1.802172 1.539016 0.058342 -0.021518 1.947069 0.435185 1.920430 -0.000000 18 H 5.145736 5.009904 1.305828 0.127220 0.932974 0.68486645E+01 0.65808748E+02 1.677245 1.608854 -1.242460 2.301025 0.994444 3.690965 10.820910 0.449749 1.417289 -0.679137 -0.023026 0.001991 0.026461 0.035134 0.005742 -0.007570 0.010348 -0.002627 -0.008426 -0.016273 0.005607 0.010666 1.698618 1.820743 0.121849 -0.404120 1.424525 -0.036703 1.850585 -0.000001 19 H 3.074618 3.545065 19.507619 0.111482 1.020942 0.75312866E+01 0.73658388E+02 1.734204 1.649441 -1.281271 2.271140 0.993762 3.763516 10.912646 0.462293 1.354677 -0.691041 0.035839 -0.002049 0.000106 0.035897 0.004353 0.000693 -0.003408 0.011918 -0.023711 -0.009788 -0.001552 0.011340 1.763865 2.351173 0.014045 -0.048585 1.487963 -0.092163 1.452458 -0.000001 20 H 2.004987 5.443930 18.685431 0.104910 1.023444 0.75374795E+01 0.74266592E+02 1.772249 1.675653 -1.547605 2.132650 0.991652 4.065965 12.114767 0.445006 1.396925 -0.680839 0.017321 0.025306 -0.011838 0.032872 -0.001710 0.000939 -0.007515 -0.003088 -0.027756 -0.012312 0.002525 0.009787 1.806973 1.891002 0.374627 -0.184059 1.934483 -0.317496 1.595435 0.000001 21 H 9.017095 3.714025 19.408473 0.116566 1.021963 0.73440802E+01 0.70422981E+02 1.664209 1.575591 -0.869073 2.467398 0.999209 3.371131 9.262700 0.503904 1.267596 -0.712132 -0.035383 -0.005024 -0.002954 0.035860 0.004043 -0.003575 -0.007808 0.006013 -0.040291 -0.016593 0.003014 0.013580 1.703092 2.274882 -0.112546 0.144019 1.387593 -0.056623 1.446802 -0.000002 22 H -0.493491 1.829111 20.204061 0.121504 1.108682 0.81445703E+01 0.79340067E+02 1.695142 1.614383 -0.904791 2.456124 0.998836 3.269574 8.760974 0.523969 1.199986 -0.729284 -0.024643 -0.032984 0.007736 0.041893 0.008860 -0.002745 -0.005896 0.008718 -0.039885 -0.015277 -0.002228 0.017505 1.710117 1.611712 0.254549 -0.095216 1.942929 -0.276650 1.575709 -0.000002 23 H -1.265575 7.803174 15.914174 0.109171 1.025284 0.75782045E+01 0.74533296E+02 1.763565 1.672024 -1.353259 2.231768 0.993104 3.903734 11.501915 0.450165 1.383407 -0.684650 0.000717 0.008163 -0.028437 0.029594 -0.006071 -0.006925 -0.002413 -0.004956 0.007264 -0.011450 0.004039 0.007411 1.813479 1.480793 -0.091292 -0.026735 1.584514 -0.254710 2.375130 0.000002 24 H -1.326796 6.515046 20.305625 0.114230 0.964936 0.70190677E+01 0.67651571E+02 1.695044 1.611479 -1.169022 2.325125 0.995073 3.711390 10.787447 0.458043 1.387399 -0.684888 0.000332 -0.006118 0.031042 0.031640 -0.008071 -0.002789 -0.002463 -0.004172 0.012916 -0.011369 0.005133 0.006236 1.744296 1.438528 -0.084327 -0.019445 1.491588 -0.251649 2.302771 -0.000000 25 H 0.099157 6.048467 15.266097 0.158266 0.895776 0.65423345E+01 0.61785231E+02 1.610170 1.552117 -1.019379 2.412075 0.997846 3.425571 9.766520 0.469685 1.380853 -0.687611 -0.006117 0.010413 -0.010301 0.015873 -0.001302 0.000567 -0.004002 -0.002922 0.008775 -0.003695 -0.002196 0.005891 1.638071 1.370523 -0.048834 0.000303 1.416729 -0.222845 2.126960 0.000001 26 H 1.128479 5.583439 16.354287 0.159239 0.921394 0.68173766E+01 0.65315805E+02 1.660094 1.597755 -1.236791 2.306712 0.994907 3.599551 10.475802 0.455272 1.404217 -0.681935 0.013478 0.001597 0.007693 0.015600 -0.001673 0.000126 0.002304 0.006800 -0.008645 -0.004912 -0.000339 0.005251 1.690724 2.254508 -0.027160 0.177886 1.298477 0.000556 1.519186 0.000001 27 H -0.151374 4.724687 16.068939 0.169960 0.891761 0.66412554E+01 0.62470432E+02 1.565213 1.533525 -0.840847 2.502203 0.999342 3.226580 8.952000 0.490365 1.327892 -0.699755 -0.010066 -0.014749 0.002419 0.018019 0.002989 -0.000246 0.000915 -0.006198 -0.013558 -0.004693 -0.001924 0.006617 1.559402 1.464827 0.285117 -0.009671 1.827698 0.093925 1.385680 -0.000001 28 H 7.340366 9.438523 19.705912 0.160325 0.986443 0.73868168E+01 0.71200741E+02 1.654469 1.600173 -1.024088 2.401232 0.999174 3.358395 9.365074 0.488845 1.299894 -0.705031 -0.003520 0.011101 -0.010205 0.015485 -0.003187 -0.001851 0.000982 -0.005862 -0.012538 -0.005023 -0.001650 0.006673 1.667449 1.588137 -0.305310 0.178387 1.730736 -0.244874 1.683473 0.000001 29 H 7.115193 8.114743 20.511172 0.163493 0.825403 0.59095953E+01 0.54389975E+02 1.522985 1.473980 -0.820187 2.508741 0.999112 3.315443 9.321218 0.482712 1.378658 -0.688117 -0.009392 -0.013611 0.002017 0.016660 0.003583 -0.004862 -0.001642 -0.001421 -0.015635 -0.007683 -0.000131 0.007814 1.537780 1.694455 0.301662 -0.241933 1.463589 -0.155610 1.455296 0.000001 30 H -2.176717 8.987446 20.779593 0.164729 0.873437 0.62061260E+01 0.57702167E+02 1.570908 1.501232 -0.868857 2.484912 0.999143 3.314256 9.301762 0.483758 1.361777 -0.691680 0.014418 0.003074 0.005317 0.015672 0.000158 0.004194 0.004473 0.005842 -0.007804 -0.007452 0.000633 0.006820 1.606970 1.630322 0.168455 0.386092 1.340100 0.239276 1.850488 -0.000000 31 H -1.101096 10.416632 16.426833 0.109872 1.043927 0.75418235E+01 0.72753068E+02 1.683223 1.593293 -0.779462 2.504013 0.999552 3.399910 9.349569 0.503020 1.262252 -0.713355 0.035352 0.002551 -0.000651 0.035450 0.001471 -0.004243 -0.009407 0.009763 -0.032547 -0.016487 0.004132 0.012355 1.716309 2.273740 -0.152136 -0.000225 1.416292 -0.072666 1.458896 0.000003 32 H -2.183546 12.186840 15.464389 0.113641 1.178451 0.87502408E+01 0.86899132E+02 1.768211 1.674102 -1.030563 2.387616 0.997693 3.418989 9.290714 0.513494 1.201089 -0.728139 0.022767 0.028894 -0.014620 0.039585 0.007266 -0.005478 -0.007058 0.014563 -0.031346 -0.014526 -0.003191 0.017717 1.790876 1.672507 0.223207 -0.201952 1.928757 -0.419324 1.771362 0.000002 33 H 4.872266 10.762303 16.852436 0.116415 1.032017 0.76159450E+01 0.74517259E+02 1.734084 1.650154 -1.223988 2.303369 0.994544 3.679541 10.588725 0.466892 1.340777 -0.694476 -0.037815 0.003142 0.005813 0.038388 0.003297 -0.004317 -0.003655 0.017170 -0.030184 -0.011988 -0.003209 0.015198 1.757615 2.306435 -0.050939 -0.117850 1.488363 -0.106807 1.478047 0.000002 34 H 6.004112 8.948693 17.759261 0.103363 1.012230 0.74119366E+01 0.72806021E+02 1.771935 1.671510 -1.480174 2.167728 0.991642 4.032112 12.039953 0.441116 1.413570 -0.678057 -0.015835 -0.023463 0.016609 0.032820 -0.002802 -0.001896 -0.009763 -0.000227 -0.017951 -0.012826 0.003209 0.009617 1.810445 1.867360 0.319034 -0.229439 1.860666 -0.395712 1.703310 0.000002 35 H 3.643862 3.501663 10.403096 0.109071 1.113140 0.81918637E+01 0.81210669E+02 1.795448 1.691818 -1.074946 2.371232 0.997243 3.602869 10.263701 0.471541 1.310256 -0.702061 -0.014670 0.026276 -0.044778 0.053951 0.004963 0.006440 -0.012113 -0.012926 0.011811 -0.016259 -0.000114 0.016373 1.814106 1.591640 -0.077224 0.247867 1.820256 -0.445255 2.030423 0.000001 36 H 3.513595 0.519282 12.932534 0.124187 1.086199 0.74631786E+01 0.71745840E+02 1.733987 1.590817 -0.800771 2.512952 0.999627 3.268950 8.949374 0.501055 1.271593 -0.712639 -0.008091 -0.039051 0.025218 0.047185 0.008249 0.011295 -0.014546 -0.008924 0.021107 -0.023164 0.003718 0.019446 1.820622 1.553283 0.390733 -0.080910 2.459759 -0.249239 1.448824 0.000000 37 H 5.227618 2.064725 13.713612 0.125596 1.002901 0.70179011E+01 0.67710634E+02 1.725192 1.600622 -1.498887 2.162956 0.993299 3.888276 11.347429 0.463719 1.368994 -0.686436 0.019916 -0.012557 0.033227 0.040723 0.013529 0.007452 -0.009496 -0.007773 0.003226 -0.020890 0.006269 0.014621 1.763486 1.749235 -0.030005 0.507737 1.455597 -0.027938 2.085627 0.000000 38 H 5.676916 4.732437 10.187877 0.136620 0.925811 0.66338483E+01 0.61862894E+02 1.548973 1.493113 -0.791529 2.522058 0.999766 3.142549 8.446853 0.521183 1.260233 -0.714928 -0.010217 -0.008466 -0.037158 0.039456 0.007502 0.003181 0.002175 -0.006808 0.033828 -0.013967 0.001348 0.012619 1.557939 1.455195 0.128397 0.198340 1.354602 0.089871 1.864021 0.000001 39 H 7.130985 6.564649 10.371660 0.115916 1.022788 0.73743009E+01 0.71966653E+02 1.753914 1.643760 -1.380188 2.220713 0.993926 3.842745 11.243417 0.456781 1.374002 -0.686469 0.003251 0.016118 -0.032327 0.036268 -0.002463 0.003212 -0.004650 -0.010028 0.046209 -0.013451 -0.003540 0.016991 1.810824 1.562975 0.204578 -0.209653 1.693268 -0.414766 2.176229 0.000002 40 H 7.221226 6.082569 14.368944 0.130538 0.937194 0.67459284E+01 0.64319848E+02 1.663221 1.582868 -1.095554 2.376855 0.996523 3.534938 10.189580 0.461237 1.392769 -0.684835 0.009733 0.010379 0.035828 0.038550 0.001801 0.003802 0.005301 0.000032 0.024704 -0.006225 -0.005109 0.011334 1.697261 1.474271 0.142432 0.224606 1.438734 0.193249 2.178779 0.000001 41 H 5.764572 4.284460 14.177907 0.119169 0.936012 0.68233977E+01 0.65834113E+02 1.702979 1.620736 -1.465406 2.183902 0.992500 3.935977 11.753401 0.439745 1.443627 -0.672643 -0.007140 -0.013212 0.029384 0.032999 0.008640 0.001586 0.002207 -0.003894 0.012611 -0.010959 0.002481 0.008478 1.737250 1.507661 0.181855 -0.205267 1.611618 -0.281991 2.092471 0.000000 42 H 5.899630 14.019051 10.804518 0.108733 1.156570 0.85546924E+01 0.85331707E+02 1.821257 1.715681 -0.940317 2.440051 0.998140 3.476537 9.783856 0.475883 1.290327 -0.708057 -0.041114 0.027608 -0.027549 0.056670 -0.003929 0.014410 -0.014912 0.000206 -0.032427 -0.023793 0.001480 0.022314 1.836474 2.249138 -0.236440 0.265001 1.743567 -0.106539 1.516716 -0.000000 43 H -0.965928 13.808238 12.086164 0.113090 1.087475 0.76404676E+01 0.74730658E+02 1.796539 1.654715 -1.049443 2.385503 0.996535 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69.420042 0.696355 0.381954 -1.113238 0.046338 0.062398 0.226917 0.239859 -0.016025 -0.057520 -0.085219 0.014946 -0.628350 -0.241612 0.118994 0.122618 11.313836 13.096266 7.927093 -2.249937 13.675812 -2.253677 7.169430 0.000004 306 N 3.315537 7.311794 12.530145 -0.131935 38.440836 0.45993787E+03 0.10722778E+05 9.487821 6.877328 0.557472 2.203763 0.999645 26.644422 70.879839 0.681281 0.385631 -1.109486 -0.158644 0.010003 -0.186202 0.244825 0.017774 -0.179864 0.017107 -0.137327 -0.297342 -0.245018 0.118395 0.126623 11.688386 10.418744 7.172601 -1.367363 17.607914 -3.225769 7.038501 0.000007 307 N -0.330797 3.024234 12.442606 0.020848 32.005326 0.35082452E+03 0.76729567E+04 8.438080 5.976403 0.081749 2.109929 0.998651 23.447480 61.177245 0.733520 0.381787 -1.108007 -0.022706 0.002470 -0.009738 0.024829 0.027755 0.039554 -0.042218 0.004091 -0.150276 -0.088939 0.036062 0.052878 10.627115 12.823673 6.223032 0.324699 14.036477 -1.327202 5.021194 -0.000000 308 N 9.275738 1.086616 12.898679 -0.269368 37.515823 0.55958760E+03 0.13772831E+05 9.394553 7.658025 0.062109 2.034409 0.998015 28.729965 79.871173 0.633219 0.393004 -1.098528 -0.010120 0.150834 -0.042312 0.156983 -0.007880 0.035527 -0.007405 0.168431 0.045442 -0.092487 -0.000960 0.093446 10.874463 11.019380 2.971911 -0.242699 15.058941 -2.771344 6.545068 0.000001 309 O 1.421366 0.523932 21.258638 -0.577913 31.333638 0.49562602E+03 0.11666249E+05 7.811870 6.823161 0.677242 2.260816 0.997752 27.722431 71.936090 0.738721 0.352248 -1.145243 0.024196 -0.003624 -0.029998 0.038710 0.025869 -0.017209 -0.020116 -0.050703 0.113040 -0.055829 0.000714 0.055115 8.575387 6.816028 0.083672 -0.815798 10.852675 -3.856247 8.057457 0.000000 310 O 3.340107 1.137769 20.315782 -0.569717 28.532556 0.47600957E+03 0.11076658E+05 7.232617 6.630397 0.690707 2.254099 0.999293 27.687241 71.112334 0.760008 0.346334 -1.151690 -0.025234 -0.019481 -0.004145 0.032147 -0.029331 0.012555 0.044219 0.076429 -0.061544 -0.075957 0.017431 0.058526 7.497254 9.384674 -2.083705 -0.143540 7.264526 -1.113381 5.842562 -0.000002 311 O 4.538148 12.923135 15.624232 -0.559147 28.835051 0.46841743E+03 0.10878786E+05 7.359776 6.637105 0.654827 2.259182 0.998118 27.303567 70.534497 0.747830 0.352659 -1.144117 0.024007 0.023862 0.007571 0.034685 -0.018262 0.023288 0.041227 0.075787 0.003316 -0.071588 0.022804 0.048783 7.697485 9.971012 -1.944559 0.433539 7.297102 -1.109739 5.824342 0.000006 312 O 6.427708 13.709032 14.810991 -0.577811 31.262894 0.51082933E+03 0.12133115E+05 7.819896 6.957474 0.620461 2.239406 0.997510 27.989311 73.308492 0.725690 0.355352 -1.141054 -0.022556 -0.001217 0.029454 0.037118 0.024705 -0.014850 -0.021702 -0.085750 0.082656 -0.064152 0.007119 0.057033 8.417174 6.667456 0.190720 -0.857688 11.021557 -3.306042 7.562507 0.000003 313 O -0.195132 14.977009 9.167638 -0.577913 31.333640 0.49562607E+03 0.11666251E+05 7.811870 6.823161 0.677242 2.260816 0.997752 27.722433 71.936095 0.738721 0.352248 -1.145243 -0.024196 0.003624 -0.029998 0.038710 0.025869 0.017209 0.020115 -0.050703 0.113041 -0.055829 0.000714 0.055115 8.575387 6.816028 0.083672 0.815798 10.852675 3.856247 8.057458 0.000005 314 O -2.113873 14.363172 8.224782 -0.569717 28.532545 0.47600932E+03 0.11076651E+05 7.232615 6.630395 0.690708 2.254100 0.999293 27.687236 71.112314 0.760008 0.346334 -1.151690 0.025234 0.019481 -0.004146 0.032147 -0.029331 -0.012555 -0.044219 0.076429 -0.061544 -0.075957 0.017431 0.058526 7.497252 9.384671 -2.083704 0.143540 7.264524 1.113381 5.842560 0.000001 315 O 7.254086 2.577806 3.533232 -0.559147 28.835057 0.46841754E+03 0.10878789E+05 7.359777 6.637106 0.654826 2.259181 0.998118 27.303570 70.534507 0.747830 0.352659 -1.144117 -0.024007 -0.023862 0.007571 0.034685 -0.018262 -0.023288 -0.041227 0.075787 0.003316 -0.071587 0.022804 0.048783 7.697486 9.971013 -1.944559 -0.433540 7.297103 1.109739 5.824343 0.000002 316 O 5.364526 1.791909 2.719991 -0.577811 31.262888 0.51082920E+03 0.12133111E+05 7.819895 6.957473 0.620462 2.239406 0.997510 27.989309 73.308483 0.725690 0.355352 -1.141054 0.022556 0.001217 0.029454 0.037118 0.024705 0.014850 0.021702 -0.085750 0.082657 -0.064152 0.007119 0.057033 8.417172 6.667455 0.190720 0.857688 11.021556 3.306041 7.562506 -0.000002 317 O 5.087868 14.977009 2.923362 -0.577913 31.333638 0.49562602E+03 0.11666249E+05 7.811870 6.823161 0.677242 2.260816 0.997752 27.722431 71.936090 0.738721 0.352248 -1.145243 -0.024196 0.003624 0.029998 0.038710 0.025869 -0.017209 -0.020115 -0.050703 0.113040 -0.055829 0.000714 0.055115 8.575387 6.816028 0.083672 -0.815798 10.852675 -3.856247 8.057458 0.000000 318 O 3.169127 14.363172 3.866218 -0.569717 28.532552 0.47600948E+03 0.11076655E+05 7.232616 6.630397 0.690707 2.254099 0.999293 27.687239 71.112326 0.760008 0.346334 -1.151690 0.025234 0.019481 0.004145 0.032147 -0.029331 0.012555 0.044219 0.076429 -0.061544 -0.075957 0.017431 0.058526 7.497253 9.384672 -2.083705 -0.143540 7.264525 -1.113381 5.842561 -0.000002 319 O 1.971086 2.577806 8.557768 -0.559147 28.835056 0.46841752E+03 0.10878789E+05 7.359777 6.637106 0.654826 2.259182 0.998118 27.303569 70.534505 0.747830 0.352660 -1.144117 -0.024007 -0.023862 -0.007571 0.034685 -0.018263 0.023288 0.041227 0.075787 0.003316 -0.071588 0.022804 0.048783 7.697487 9.971014 -1.944559 0.433540 7.297104 -1.109739 5.824343 0.000006 320 O 0.081526 1.791909 9.371009 -0.577811 31.262888 0.51082919E+03 0.12133110E+05 7.819894 6.957473 0.620462 2.239406 0.997510 27.989309 73.308482 0.725690 0.355352 -1.141054 0.022555 0.001217 -0.029454 0.037118 0.024705 -0.014850 -0.021702 -0.085750 0.082656 -0.064152 0.007119 0.057033 8.417172 6.667455 0.190720 -0.857688 11.021556 -3.306041 7.562506 0.000003 321 O 6.704366 0.523932 15.014362 -0.577913 31.333638 0.49562601E+03 0.11666249E+05 7.811870 6.823161 0.677242 2.260816 0.997752 27.722432 71.936091 0.738721 0.352248 -1.145243 0.024196 -0.003624 0.029998 0.038710 0.025869 0.017209 0.020115 -0.050703 0.113041 -0.055829 0.000714 0.055115 8.575386 6.816028 0.083672 0.815798 10.852675 3.856247 8.057457 0.000005 322 O 8.623107 1.137769 15.957218 -0.569717 28.532553 0.47600949E+03 0.11076656E+05 7.232616 6.630397 0.690707 2.254099 0.999293 27.687239 71.112327 0.760008 0.346334 -1.151690 -0.025234 -0.019481 0.004145 0.032147 -0.029331 -0.012555 -0.044219 0.076429 -0.061544 -0.075957 0.017431 0.058526 7.497253 9.384672 -2.083705 0.143540 7.264526 1.113381 5.842562 0.000001 323 O -0.744852 12.923135 20.648768 -0.559147 28.835061 0.46841763E+03 0.10878792E+05 7.359779 6.637107 0.654826 2.259181 0.998118 27.303570 70.534512 0.747830 0.352660 -1.144116 0.024007 0.023862 -0.007571 0.034685 -0.018262 -0.023288 -0.041227 0.075787 0.003316 -0.071588 0.022804 0.048783 7.697488 9.971015 -1.944560 -0.433540 7.297105 1.109739 5.824344 0.000002 324 O 1.144708 13.709032 21.462009 -0.577811 31.262887 0.51082918E+03 0.12133110E+05 7.819894 6.957473 0.620462 2.239406 0.997510 27.989308 73.308480 0.725690 0.355352 -1.141054 -0.022556 -0.001217 -0.029454 0.037118 0.024705 0.014850 0.021702 -0.085750 0.082656 -0.064152 0.007119 0.057033 8.417172 6.667455 0.190720 0.857688 11.021556 3.306041 7.562506 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000006 The total net atomic charge of the unit cell is 0.000009 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= 49220 The rms potential error without charges in kcal/mol is= 6.49650 The rms potential error with partial charges in kcal/mol is= 1.04282 The RRMSE value at monopole order= 0.16052 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.03571 The RRMSE value at monopole order with cloud penetration is= 0.15943 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33893 The RRMSE value at dipole order= 0.05217 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33405 The RRMSE value at dipole order with cloud penetration= 0.05142 ****************************************************** 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.