144 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.161000 0.000000 0.000000 }, { -1.962526 12.870231 0.000000 }, { 0.000000 0.000000 18.705000 }] Zn 8.044412 1.867471 11.949128 0.926364 Zn 5.935058 4.203932 10.771274 1.046627 Zn 6.215825 4.567645 2.596628 0.926364 Zn 8.325179 2.231183 1.418774 1.046627 Zn 0.154062 11.002760 6.755872 0.926364 Zn 2.263416 8.666299 7.933726 1.046627 Zn 1.982649 8.302586 16.108372 0.926364 Zn -0.126705 10.639048 17.286226 1.046627 H 2.658784 1.774805 12.861558 0.122622 H 2.596305 1.758074 11.260410 0.121124 H -0.350267 12.778852 14.191484 0.116581 H -1.071758 11.566477 13.428319 0.121471 H 0.315005 9.875328 12.148897 0.122545 H 1.909121 10.036206 12.079689 0.125374 H 3.957862 0.065638 9.949190 0.122060 H 2.929388 11.894667 10.734800 0.122832 H 3.039244 11.953871 13.261845 0.128864 H 4.129412 0.146721 14.084865 0.124892 H -1.174859 11.516283 10.923720 0.126679 H -0.525454 12.701631 10.057678 0.128418 H 1.440453 4.660311 3.509058 0.122622 H 1.502932 4.677042 1.907910 0.121124 H 2.486978 6.526494 4.838983 0.116581 H 3.208469 7.738870 4.075819 0.121471 H 1.821706 9.430018 2.796397 0.122545 H 0.227590 9.269140 2.727189 0.125374 H 0.141375 6.369477 0.596689 0.122060 H -0.792677 7.410679 1.382299 0.122832 H -0.902533 7.351476 3.909345 0.128864 H -0.030175 6.288395 4.732365 0.124892 H 3.311570 7.789064 1.571220 0.126679 H 2.662165 6.603716 0.705178 0.128418 H 5.539690 11.095426 5.843442 0.122623 H 5.602169 11.112157 7.444590 0.121124 H 8.548741 0.091379 4.513516 0.116581 H 9.270232 1.303754 5.276681 0.121471 H 7.883469 2.994903 6.556102 0.122544 H 6.289353 2.834025 6.625311 0.125374 H 4.240612 12.804593 8.755810 0.122060 H 5.269086 0.975564 7.970200 0.122832 H 5.159230 0.916360 5.443155 0.128864 H 4.069062 12.723510 4.620135 0.124892 H 9.373333 1.353948 7.781280 0.126679 H 8.723928 0.168600 8.647321 0.128418 H 6.758021 8.209920 15.195942 0.122623 H 6.695542 8.193189 16.797090 0.121124 H 5.711496 6.343737 13.866016 0.116581 H 4.990005 5.131361 14.629180 0.121471 H 6.376768 3.440213 15.908602 0.122544 H 7.970884 3.601091 15.977811 0.125374 H 8.057099 6.500754 18.108310 0.122060 H 8.991151 5.459552 17.322700 0.122832 H 9.101007 5.518755 14.795655 0.128864 H 8.228649 6.581836 13.972635 0.124892 H 4.886904 5.081167 17.133780 0.126679 H 5.536309 6.266515 17.999821 0.128418 C 5.203202 1.380976 11.903862 0.626823 C 0.179925 0.952397 12.120840 0.573802 C 1.191287 10.625663 14.627310 0.642423 C 1.032114 10.503396 9.606888 0.622524 C 4.016819 0.445310 12.019833 0.065596 C 1.519988 0.207211 12.120840 0.080678 C 1.015631 11.437774 13.344147 0.065847 C 0.911780 11.399164 10.839547 0.078173 C 2.683245 1.187922 12.064725 -0.294139 C -0.316788 12.206127 13.385298 -0.293563 C 1.053002 10.532997 12.107746 -0.283423 C 2.071630 12.388884 10.770339 -0.280984 C 2.178403 12.441652 13.280550 -0.275978 C -0.422313 12.158507 10.878828 -0.282315 C 9.057035 5.054140 2.551362 0.626823 C 3.919312 5.482718 2.768340 0.573802 C 0.945424 8.679684 5.274810 0.642423 C 1.104597 8.801951 0.254388 0.622524 C 0.082418 5.989806 2.667333 0.065595 C 2.579249 6.227905 2.768340 0.080677 C 1.121080 7.867572 3.991647 0.065847 C 1.224931 7.906183 1.487048 0.078173 C 1.415992 5.247193 2.712225 -0.294140 C 2.453499 7.099219 4.032798 -0.293563 C 1.083709 8.772349 2.755246 -0.283423 C 0.065081 6.916462 1.417839 -0.280984 C -0.041692 6.863694 3.928050 -0.275978 C 2.559024 7.146839 1.526328 -0.282315 C 2.995272 11.489255 6.801138 0.626823 C 8.018549 11.917834 6.584160 0.573802 C 7.007187 2.244568 4.077690 0.642423 C 7.166360 2.366835 9.098112 0.622524 C 4.181655 12.424921 6.685167 0.065596 C 6.678486 12.663020 6.584160 0.080678 C 7.182843 1.432457 5.360853 0.065847 C 7.286694 1.471067 7.865452 0.078173 C 5.515229 11.682309 6.640275 -0.294140 C 8.515262 0.664104 5.319702 -0.293563 C 7.145472 2.337234 6.597253 -0.283423 C 6.126844 0.481347 7.934661 -0.280984 C 6.020071 0.428579 5.424450 -0.275978 C 8.620787 0.711724 7.826172 -0.282315 C -0.858561 7.816091 16.153638 0.626823 C 4.279162 7.387513 15.936660 0.573802 C 7.253050 4.190547 13.430190 0.642423 C 7.093877 4.068280 18.450612 0.622524 C 8.116056 6.880425 16.037667 0.065595 C 5.619225 6.642326 15.936660 0.080677 C 7.077394 5.002659 14.713353 0.065847 C 6.973543 4.964048 17.217952 0.078173 C 6.782482 7.623038 15.992775 -0.294140 C 5.744975 5.771012 14.672202 -0.293563 C 7.114765 4.097882 15.949753 -0.283423 C 8.133393 5.953769 17.287161 -0.280984 C 8.240166 6.006537 14.776950 -0.275978 C 5.639450 5.723392 17.178672 -0.282315 O 6.345420 0.840426 11.950624 -0.542142 O 5.004603 2.610083 11.756092 -0.606697 O 1.682155 9.478925 14.563713 -0.502856 O 0.901590 11.206110 15.712200 -0.614726 O 0.140497 2.190513 11.909473 -0.565457 O 9.291251 0.306311 12.298538 -0.555919 O 0.168973 10.566460 8.697825 -0.561985 O 2.051516 9.762070 9.543291 -0.552134 O 7.914817 5.594689 2.598124 -0.542142 O 9.255634 3.825033 2.403592 -0.606697 O 0.454556 9.826421 5.211213 -0.502856 O 1.235121 8.099236 6.359700 -0.614726 O 3.958740 4.244602 2.556973 -0.565457 O 4.968986 6.128804 2.946038 -0.555919 O 1.967738 8.738887 18.050325 -0.561985 O 0.085195 9.543276 0.190791 -0.552134 O 1.853054 12.029805 6.754376 -0.542142 O 3.193871 10.260148 6.948908 -0.606697 O 6.516319 3.391306 4.141287 -0.502856 O 7.296884 1.664121 2.992800 -0.614726 O 8.057977 10.679718 6.795526 -0.565457 O -1.092777 12.563920 6.406463 -0.555919 O 8.029501 2.303771 10.007175 -0.561985 O 6.146958 3.108161 9.161709 -0.552134 O 0.283657 7.275542 16.106875 -0.542142 O -1.057160 9.045198 16.301407 -0.606697 O 7.743918 3.043810 13.493787 -0.502856 O 6.963353 4.770995 12.345300 -0.614726 O 4.239734 8.625629 16.148027 -0.565457 O 3.229488 6.741427 15.758962 -0.555919 O 6.230736 4.131344 0.654675 -0.561985 O 8.113279 3.326955 18.514209 -0.552134 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 Zn 8.044412 1.867471 11.949128 0.926364 98.767941 0.18753350E+04 0.59825507E+05 17.836234 14.423007 0.129063 1.905686 0.998854 45.961764 126.432038 0.461567 0.415972 -1.130562 0.032132 -0.037158 0.000043 0.049124 0.044018 -0.033152 0.003118 -0.051690 0.192810 -0.089237 0.015639 0.073598 22.203271 30.637219 -4.591894 0.424711 15.872560 4.881378 20.100035 0.000003 2 Zn 5.935058 4.203932 10.771274 1.046627 67.055238 0.12998713E+04 0.37813446E+05 13.798413 12.016979 0.321814 1.997253 0.999688 41.918547 109.891401 0.505404 0.416602 -1.130829 -0.120281 0.116091 0.000832 0.167168 -0.052706 -0.000576 -0.009757 0.041164 -0.300387 -0.100994 -0.005775 0.106770 15.524468 9.862594 0.740366 0.429595 16.176031 4.760189 20.534778 -0.000001 3 Zn 6.215825 4.567645 2.596628 0.926364 98.767942 0.18753348E+04 0.59825496E+05 17.836233 14.423005 0.129063 1.905686 0.998854 45.961765 126.432037 0.461567 0.415972 -1.130562 -0.032132 0.037158 0.000043 0.049124 0.044018 0.033152 -0.003118 -0.051690 0.192810 -0.089237 0.015639 0.073598 22.203271 30.637231 -4.591894 -0.424712 15.872555 -4.881372 20.100027 0.000003 4 Zn 8.325179 2.231183 1.418774 1.046627 67.055241 0.12998715E+04 0.37813451E+05 13.798413 12.016980 0.321814 1.997253 0.999688 41.918548 109.891402 0.505404 0.416602 -1.130829 0.120281 -0.116091 0.000832 0.167168 -0.052706 0.000576 0.009757 0.041164 -0.300387 -0.100994 -0.005775 0.106769 15.524468 9.862594 0.740364 -0.429598 16.176031 -4.760188 20.534777 -0.000001 5 Zn 0.154062 11.002760 6.755872 0.926364 98.767950 0.18753352E+04 0.59825512E+05 17.836235 14.423007 0.129063 1.905686 0.998854 45.961766 126.432044 0.461567 0.415972 -1.130562 -0.032132 0.037158 -0.000043 0.049124 0.044018 -0.033152 0.003118 -0.051690 0.192810 -0.089237 0.015639 0.073598 22.203273 30.637220 -4.591894 0.424711 15.872561 4.881380 20.100038 0.000003 6 Zn 2.263416 8.666299 7.933726 1.046627 67.055192 0.12998702E+04 0.37813405E+05 13.798406 12.016973 0.321815 1.997254 0.999688 41.918539 109.891360 0.505404 0.416602 -1.130829 0.120281 -0.116091 -0.000832 0.167169 -0.052706 -0.000576 -0.009757 0.041164 -0.300388 -0.100995 -0.005775 0.106770 15.524459 9.862589 0.740366 0.429594 16.176022 4.760186 20.534766 -0.000001 7 Zn 1.982649 8.302586 16.108372 0.926364 98.767938 0.18753347E+04 0.59825494E+05 17.836233 14.423005 0.129063 1.905686 0.998854 45.961764 126.432036 0.461567 0.415972 -1.130562 0.032132 -0.037158 -0.000043 0.049124 0.044018 0.033152 -0.003118 -0.051690 0.192811 -0.089237 0.015639 0.073598 22.203271 30.637232 -4.591894 -0.424709 15.872554 -4.881371 20.100027 0.000003 8 Zn -0.126705 10.639048 17.286226 1.046627 67.055244 0.12998716E+04 0.37813458E+05 13.798414 12.016981 0.321814 1.997253 0.999688 41.918549 109.891407 0.505404 0.416602 -1.130829 -0.120281 0.116091 -0.000832 0.167168 -0.052706 0.000576 0.009757 0.041164 -0.300387 -0.100994 -0.005775 0.106769 15.524468 9.862594 0.740363 -0.429597 16.176029 -4.760188 20.534781 -0.000001 9 H 2.658784 1.774805 12.861558 0.122622 1.326537 0.11148938E+02 0.11780174E+03 1.940886 1.909841 -1.138223 2.334602 0.994435 3.627169 10.214188 0.472493 1.226852 -0.723253 -0.002239 0.015034 0.023292 0.027812 0.001103 -0.000634 0.009171 -0.002710 0.014472 -0.008115 -0.003401 0.011515 1.947653 1.755059 0.009880 -0.016088 1.994675 0.452563 2.093226 0.000002 10 H 2.596305 1.758074 11.260410 0.121124 1.399515 0.12210974E+02 0.13211719E+03 2.009773 1.996720 -1.287264 2.257227 0.993293 3.797116 10.853750 0.462362 1.224377 -0.722933 -0.004301 0.012552 -0.023784 0.027234 0.000445 0.000869 -0.007328 -0.005448 0.028428 -0.007759 -0.005301 0.013060 1.997949 1.903547 -0.021813 0.034622 1.954163 -0.360934 2.136138 0.000002 11 H -0.350267 12.778852 14.191484 0.116581 1.334430 0.11304114E+02 0.11953970E+03 1.924601 1.903552 -1.063577 2.358568 0.996470 3.643908 10.177651 0.481844 1.202055 -0.728871 0.000965 0.020210 0.017090 0.026485 -0.003628 -0.002959 0.008518 -0.006114 -0.008703 -0.008527 -0.003194 0.011720 1.921993 1.646692 -0.087583 -0.037230 1.885817 0.274952 2.233470 0.000002 12 H -1.071758 11.566477 13.428319 0.121471 1.251571 0.10414809E+02 0.10859008E+03 1.886659 1.860673 -1.037156 2.377711 0.996299 3.652365 10.341884 0.471246 1.246579 -0.717699 -0.021299 -0.018443 -0.003633 0.028408 0.007468 -0.002842 -0.000823 -0.007743 -0.013559 -0.007581 -0.003402 0.010983 1.892332 2.112414 0.341071 -0.067248 1.925435 -0.167659 1.639148 0.000001 13 H 0.315005 9.875328 12.148897 0.122545 1.145767 0.92307015E+01 0.92637293E+02 1.731224 1.715393 -0.777373 2.502954 0.998726 3.363437 9.101985 0.510542 1.195429 -0.731097 -0.022271 -0.015833 0.002216 0.027415 0.007834 -0.000880 0.000957 0.000301 -0.006298 -0.007122 -0.001763 0.008886 1.732029 1.784211 0.367785 -0.063040 1.852256 -0.122262 1.559621 0.000001 14 H 1.909121 10.036206 12.079689 0.125374 1.272425 0.10653469E+02 0.11108673E+03 1.861670 1.844513 -1.246298 2.281376 0.994136 3.623544 10.075010 0.490491 1.197577 -0.728994 0.029098 -0.011220 0.000056 0.031186 -0.006069 0.001100 0.001174 0.009783 -0.031101 -0.010669 -0.002320 0.012989 1.859863 2.007841 -0.331764 -0.009747 1.805223 -0.072917 1.766526 0.000003 15 H 3.957862 0.065638 9.949190 0.122060 1.044609 0.84053661E+01 0.83849011E+02 1.731025 1.717667 -0.934810 2.432013 0.996351 3.604241 10.293313 0.466458 1.316293 -0.701387 -0.008061 0.017556 -0.021356 0.028797 -0.000158 0.003821 -0.005208 -0.008730 0.008126 -0.007545 -0.001086 0.008631 1.747547 1.551903 0.088593 -0.152238 1.564758 -0.286745 2.125979 0.000001 16 H 2.929388 11.894667 10.734800 0.122832 1.285119 0.11079903E+02 0.11766416E+03 1.939663 1.934439 -1.251806 2.277870 0.993668 3.771057 10.878043 0.455399 1.266501 -0.712808 0.023322 -0.018820 0.005269 0.030428 -0.009864 -0.000470 -0.001143 0.006234 -0.013384 -0.008473 -0.004107 0.012580 1.943981 2.295211 -0.159459 -0.160237 1.757952 0.057910 1.778778 0.000001 17 H 3.039244 11.953871 13.261845 0.128864 1.152257 0.94208084E+01 0.95376842E+02 1.760225 1.750863 -0.961015 2.420624 0.997502 3.430059 9.435192 0.495797 1.220246 -0.724692 0.026237 -0.017103 -0.004686 0.031668 -0.008721 0.003437 0.000641 0.002920 -0.008845 -0.008704 -0.001982 0.010686 1.754959 2.074868 -0.200729 0.001110 1.662686 -0.089369 1.527324 0.000003 18 H 4.129412 0.146721 14.084865 0.124892 1.143966 0.92529922E+01 0.92979770E+02 1.732405 1.719487 -0.868625 2.461760 0.998129 3.379099 9.170419 0.508690 1.198249 -0.730173 -0.002779 0.016803 0.019865 0.026167 0.001771 0.001768 0.004208 -0.006932 0.004461 -0.004781 -0.002137 0.006918 1.730265 1.482568 0.085002 0.022462 1.731363 0.281996 1.976862 0.000001 19 H -1.174859 11.516283 10.923720 0.126679 1.322628 0.11295302E+02 0.11973762E+03 1.940923 1.926925 -1.055949 2.374243 0.995880 3.598543 10.149975 0.468717 1.232716 -0.722394 -0.020445 -0.019112 0.003249 0.028175 0.008008 0.002969 0.000303 -0.005825 -0.017652 -0.008100 -0.003583 0.011684 1.937078 2.250487 0.315666 0.014251 1.857384 0.012566 1.703363 0.000002 20 H -0.525454 12.701631 10.057678 0.128418 1.038487 0.82710072E+01 0.81838569E+02 1.702162 1.688114 -0.785930 2.506737 0.998655 3.457689 9.702922 0.479104 1.292041 -0.707570 -0.001290 0.017619 -0.023923 0.029738 -0.002400 0.001193 -0.007819 -0.002582 0.008702 -0.006911 -0.002906 0.009817 1.708804 1.558265 -0.110021 0.145291 1.538889 -0.247100 2.029258 0.000001 21 H 1.440453 4.660311 3.509058 0.122622 1.326536 0.11148928E+02 0.11780162E+03 1.940885 1.909840 -1.138223 2.334602 0.994435 3.627168 10.214185 0.472493 1.226852 -0.723253 0.002239 -0.015034 0.023292 0.027812 0.001103 0.000634 -0.009171 -0.002710 0.014472 -0.008115 -0.003401 0.011516 1.947653 1.755058 0.009880 0.016088 1.994674 -0.452563 2.093226 0.000002 22 H 1.502932 4.677042 1.907910 0.121124 1.399515 0.12210964E+02 0.13211705E+03 2.009771 1.996718 -1.287264 2.257227 0.993293 3.797116 10.853748 0.462362 1.224376 -0.722933 0.004301 -0.012552 -0.023784 0.027234 0.000445 -0.000869 0.007328 -0.005448 0.028428 -0.007759 -0.005301 0.013060 1.997948 1.903546 -0.021813 -0.034622 1.954161 0.360934 2.136137 0.000002 23 H 2.486978 6.526494 4.838983 0.116581 1.334430 0.11304105E+02 0.11953959E+03 1.924600 1.903551 -1.063577 2.358568 0.996470 3.643908 10.177649 0.481844 1.202054 -0.728871 -0.000965 -0.020210 0.017090 0.026485 -0.003628 0.002959 -0.008518 -0.006114 -0.008703 -0.008527 -0.003194 0.011720 1.921992 1.646692 -0.087582 0.037230 1.885817 -0.274952 2.233469 0.000002 24 H 3.208469 7.738870 4.075819 0.121471 1.251571 0.10414810E+02 0.10859009E+03 1.886659 1.860673 -1.037156 2.377712 0.996299 3.652364 10.341881 0.471246 1.246580 -0.717699 0.021299 0.018443 -0.003633 0.028408 0.007468 0.002842 0.000823 -0.007743 -0.013559 -0.007581 -0.003402 0.010983 1.892332 2.112414 0.341072 0.067249 1.925435 0.167659 1.639148 0.000001 25 H 1.821706 9.430018 2.796397 0.122545 1.145768 0.92307048E+01 0.92637344E+02 1.731225 1.715394 -0.777373 2.502954 0.998726 3.363437 9.101989 0.510541 1.195430 -0.731097 0.022271 0.015833 0.002216 0.027415 0.007834 0.000880 -0.000957 0.000301 -0.006298 -0.007122 -0.001763 0.008886 1.732030 1.784212 0.367786 0.063041 1.852257 0.122262 1.559622 0.000001 26 H 0.227590 9.269140 2.727189 0.125374 1.272425 0.10653473E+02 0.11108679E+03 1.861670 1.844513 -1.246298 2.281375 0.994136 3.623545 10.075013 0.490491 1.197577 -0.728994 -0.029098 0.011220 0.000056 0.031186 -0.006069 -0.001100 -0.001174 0.009783 -0.031101 -0.010669 -0.002320 0.012989 1.859864 2.007841 -0.331764 0.009747 1.805223 0.072917 1.766526 0.000002 27 H 0.141375 6.369477 0.596689 0.122060 1.044610 0.84053707E+01 0.83849068E+02 1.731026 1.717667 -0.934810 2.432013 0.996351 3.604241 10.293314 0.466458 1.316293 -0.701387 0.008061 -0.017556 -0.021356 0.028798 -0.000158 -0.003821 0.005208 -0.008730 0.008126 -0.007545 -0.001086 0.008631 1.747547 1.551904 0.088593 0.152238 1.564758 0.286745 2.125980 0.000001 28 H -0.792677 7.410679 1.382299 0.122832 1.285119 0.11079903E+02 0.11766416E+03 1.939663 1.934439 -1.251806 2.277870 0.993668 3.771057 10.878043 0.455399 1.266501 -0.712808 -0.023322 0.018820 0.005269 0.030428 -0.009864 0.000470 0.001143 0.006234 -0.013384 -0.008473 -0.004107 0.012580 1.943980 2.295210 -0.159458 0.160238 1.757952 -0.057911 1.778779 0.000001 29 H -0.902533 7.351476 3.909345 0.128864 1.152258 0.94208124E+01 0.95376895E+02 1.760226 1.750864 -0.961015 2.420624 0.997502 3.430059 9.435193 0.495797 1.220246 -0.724692 -0.026237 0.017103 -0.004686 0.031668 -0.008721 -0.003437 -0.000641 0.002920 -0.008845 -0.008704 -0.001982 0.010686 1.754960 2.074868 -0.200730 -0.001110 1.662687 0.089369 1.527325 0.000003 30 H -0.030175 6.288395 4.732365 0.124892 1.143966 0.92529882E+01 0.92979720E+02 1.732404 1.719487 -0.868625 2.461760 0.998129 3.379099 9.170419 0.508690 1.198249 -0.730173 0.002779 -0.016803 0.019865 0.026167 0.001771 -0.001768 -0.004208 -0.006932 0.004461 -0.004781 -0.002137 0.006918 1.730264 1.482568 0.085002 -0.022462 1.731362 -0.281996 1.976863 0.000001 31 H 3.311570 7.789064 1.571220 0.126679 1.322629 0.11295315E+02 0.11973780E+03 1.940925 1.926926 -1.055949 2.374243 0.995880 3.598544 10.149980 0.468716 1.232716 -0.722394 0.020445 0.019112 0.003249 0.028175 0.008008 -0.002969 -0.000303 -0.005825 -0.017652 -0.008100 -0.003583 0.011684 1.937079 2.250488 0.315667 -0.014252 1.857385 -0.012566 1.703364 0.000002 32 H 2.662165 6.603716 0.705178 0.128418 1.038487 0.82710046E+01 0.81838542E+02 1.702162 1.688114 -0.785930 2.506737 0.998655 3.457689 9.702924 0.479104 1.292042 -0.707569 0.001290 -0.017619 -0.023923 0.029738 -0.002400 -0.001193 0.007819 -0.002582 0.008702 -0.006911 -0.002906 0.009817 1.708804 1.558266 -0.110021 -0.145291 1.538889 0.247100 2.029259 0.000001 33 H 5.539690 11.095426 5.843442 0.122623 1.326535 0.11148919E+02 0.11780150E+03 1.940885 1.909840 -1.138222 2.334602 0.994435 3.627166 10.214179 0.472493 1.226852 -0.723253 0.002239 -0.015034 -0.023292 0.027812 0.001103 -0.000634 0.009171 -0.002711 0.014472 -0.008115 -0.003401 0.011516 1.947652 1.755058 0.009880 -0.016088 1.994674 0.452562 2.093224 0.000002 34 H 5.602169 11.112157 7.444590 0.121124 1.399515 0.12210972E+02 0.13211717E+03 2.009773 1.996720 -1.287264 2.257227 0.993293 3.797116 10.853751 0.462362 1.224377 -0.722933 0.004301 -0.012552 0.023784 0.027234 0.000445 0.000869 -0.007328 -0.005448 0.028428 -0.007759 -0.005301 0.013060 1.997949 1.903547 -0.021813 0.034622 1.954163 -0.360934 2.136138 0.000002 35 H 8.548741 0.091379 4.513516 0.116581 1.334430 0.11304109E+02 0.11953964E+03 1.924601 1.903551 -1.063577 2.358568 0.996470 3.643908 10.177649 0.481844 1.202054 -0.728871 -0.000965 -0.020210 -0.017090 0.026485 -0.003628 -0.002959 0.008518 -0.006114 -0.008703 -0.008527 -0.003194 0.011720 1.921993 1.646692 -0.087582 -0.037230 1.885817 0.274952 2.233469 0.000002 36 H 9.270232 1.303754 5.276681 0.121471 1.251570 0.10414801E+02 0.10858997E+03 1.886658 1.860672 -1.037155 2.377712 0.996299 3.652364 10.341878 0.471246 1.246579 -0.717699 0.021299 0.018443 0.003633 0.028408 0.007468 -0.002842 -0.000823 -0.007743 -0.013559 -0.007581 -0.003402 0.010983 1.892331 2.112413 0.341071 -0.067248 1.925433 -0.167659 1.639147 0.000001 37 H 7.883469 2.994903 6.556102 0.122544 1.145768 0.92307120E+01 0.92637433E+02 1.731226 1.715395 -0.777374 2.502953 0.998726 3.363438 9.101992 0.510541 1.195430 -0.731097 0.022271 0.015833 -0.002216 0.027415 0.007834 -0.000880 0.000957 0.000301 -0.006298 -0.007122 -0.001763 0.008886 1.732031 1.784213 0.367786 -0.063041 1.852258 -0.122262 1.559622 0.000001 38 H 6.289353 2.834025 6.625311 0.125374 1.272425 0.10653469E+02 0.11108673E+03 1.861670 1.844513 -1.246298 2.281376 0.994136 3.623544 10.075010 0.490491 1.197577 -0.728994 -0.029098 0.011220 -0.000056 0.031186 -0.006069 0.001100 0.001174 0.009783 -0.031101 -0.010669 -0.002320 0.012989 1.859863 2.007841 -0.331764 -0.009748 1.805223 -0.072917 1.766526 0.000003 39 H 4.240612 12.804593 8.755810 0.122060 1.044609 0.84053656E+01 0.83849007E+02 1.731025 1.717667 -0.934810 2.432013 0.996351 3.604241 10.293314 0.466458 1.316293 -0.701387 0.008061 -0.017556 0.021356 0.028798 -0.000158 0.003821 -0.005208 -0.008730 0.008126 -0.007545 -0.001086 0.008631 1.747547 1.551903 0.088593 -0.152238 1.564758 -0.286745 2.125979 0.000001 40 H 5.269086 0.975564 7.970200 0.122832 1.285119 0.11079904E+02 0.11766419E+03 1.939663 1.934439 -1.251806 2.277870 0.993668 3.771057 10.878044 0.455399 1.266501 -0.712808 -0.023322 0.018820 -0.005269 0.030428 -0.009864 -0.000470 -0.001143 0.006234 -0.013384 -0.008473 -0.004107 0.012580 1.943981 2.295211 -0.159459 -0.160238 1.757953 0.057910 1.778779 0.000001 41 H 5.159230 0.916360 5.443155 0.128864 1.152258 0.94208098E+01 0.95376860E+02 1.760225 1.750863 -0.961015 2.420624 0.997502 3.430059 9.435192 0.495797 1.220246 -0.724692 -0.026237 0.017103 0.004686 0.031668 -0.008721 0.003437 0.000641 0.002920 -0.008845 -0.008704 -0.001982 0.010686 1.754959 2.074868 -0.200729 0.001110 1.662686 -0.089369 1.527324 0.000003 42 H 4.069062 12.723510 4.620135 0.124892 1.143966 0.92529965E+01 0.92979823E+02 1.732405 1.719487 -0.868625 2.461760 0.998129 3.379100 9.170422 0.508690 1.198248 -0.730173 0.002779 -0.016803 -0.019865 0.026167 0.001771 0.001768 0.004208 -0.006932 0.004461 -0.004781 -0.002137 0.006918 1.730265 1.482569 0.085002 0.022462 1.731363 0.281996 1.976863 0.000001 43 H 9.373333 1.353948 7.781280 0.126679 1.322628 0.11295300E+02 0.11973758E+03 1.940923 1.926924 -1.055948 2.374243 0.995880 3.598543 10.149973 0.468717 1.232715 -0.722394 0.020445 0.019112 -0.003249 0.028175 0.008008 0.002969 0.000303 -0.005825 -0.017652 -0.008100 -0.003583 0.011684 1.937077 2.250486 0.315666 0.014251 1.857383 0.012566 1.703362 0.000002 44 H 8.723928 0.168600 8.647321 0.128418 1.038487 0.82710022E+01 0.81838509E+02 1.702162 1.688113 -0.785930 2.506737 0.998655 3.457689 9.702922 0.479104 1.292041 -0.707570 0.001290 -0.017619 0.023923 0.029738 -0.002400 0.001193 -0.007819 -0.002582 0.008702 -0.006911 -0.002906 0.009817 1.708804 1.558265 -0.110021 0.145291 1.538889 -0.247100 2.029257 0.000001 45 H 6.758021 8.209920 15.195942 0.122623 1.326535 0.11148918E+02 0.11780148E+03 1.940884 1.909839 -1.138222 2.334602 0.994435 3.627167 10.214180 0.472494 1.226852 -0.723253 -0.002239 0.015034 -0.023292 0.027812 0.001103 0.000634 -0.009171 -0.002710 0.014472 -0.008115 -0.003401 0.011516 1.947651 1.755057 0.009880 0.016088 1.994673 -0.452562 2.093224 0.000002 46 H 6.695542 8.193189 16.797090 0.121124 1.399515 0.12210971E+02 0.13211715E+03 2.009772 1.996719 -1.287264 2.257227 0.993293 3.797117 10.853753 0.462362 1.224377 -0.722933 -0.004301 0.012552 0.023784 0.027234 0.000445 -0.000869 0.007328 -0.005448 0.028428 -0.007759 -0.005301 0.013060 1.997949 1.903547 -0.021813 -0.034622 1.954162 0.360934 2.136138 0.000002 47 H 5.711496 6.343737 13.866016 0.116581 1.334430 0.11304114E+02 0.11953970E+03 1.924602 1.903552 -1.063577 2.358568 0.996470 3.643908 10.177651 0.481844 1.202055 -0.728871 0.000965 0.020210 -0.017090 0.026485 -0.003628 0.002959 -0.008518 -0.006114 -0.008703 -0.008527 -0.003194 0.011720 1.921993 1.646692 -0.087583 0.037230 1.885817 -0.274952 2.233470 0.000002 48 H 4.990005 5.131361 14.629180 0.121471 1.251571 0.10414813E+02 0.10859013E+03 1.886660 1.860673 -1.037156 2.377711 0.996299 3.652365 10.341884 0.471246 1.246579 -0.717699 -0.021299 -0.018443 0.003633 0.028408 0.007468 0.002842 0.000823 -0.007743 -0.013559 -0.007581 -0.003402 0.010983 1.892333 2.112414 0.341072 0.067249 1.925436 0.167659 1.639148 0.000001 49 H 6.376768 3.440213 15.908602 0.122544 1.145768 0.92307103E+01 0.92637410E+02 1.731225 1.715394 -0.777374 2.502953 0.998726 3.363438 9.101991 0.510541 1.195430 -0.731097 -0.022271 -0.015833 -0.002216 0.027415 0.007834 0.000880 -0.000957 0.000301 -0.006298 -0.007122 -0.001763 0.008886 1.732031 1.784213 0.367786 0.063041 1.852258 0.122262 1.559622 0.000001 50 H 7.970884 3.601091 15.977811 0.125374 1.272425 0.10653473E+02 0.11108678E+03 1.861670 1.844513 -1.246298 2.281375 0.994136 3.623545 10.075011 0.490492 1.197577 -0.728994 0.029098 -0.011220 -0.000056 0.031186 -0.006069 -0.001100 -0.001174 0.009783 -0.031101 -0.010669 -0.002320 0.012989 1.859863 2.007841 -0.331764 0.009748 1.805223 0.072917 1.766525 0.000003 51 H 8.057099 6.500754 18.108310 0.122060 1.044609 0.84053651E+01 0.83849003E+02 1.731025 1.717667 -0.934810 2.432012 0.996351 3.604241 10.293315 0.466458 1.316293 -0.701387 -0.008061 0.017556 0.021356 0.028798 -0.000158 -0.003821 0.005208 -0.008730 0.008126 -0.007545 -0.001086 0.008631 1.747547 1.551903 0.088593 0.152238 1.564758 0.286745 2.125980 0.000001 52 H 8.991151 5.459552 17.322700 0.122832 1.285120 0.11079911E+02 0.11766427E+03 1.939664 1.934440 -1.251807 2.277870 0.993668 3.771058 10.878047 0.455399 1.266501 -0.712808 0.023322 -0.018820 -0.005269 0.030428 -0.009864 0.000470 0.001143 0.006234 -0.013384 -0.008473 -0.004107 0.012580 1.943981 2.295211 -0.159459 0.160238 1.757953 -0.057911 1.778779 0.000001 53 H 9.101007 5.518755 14.795655 0.128864 1.152258 0.94208120E+01 0.95376884E+02 1.760225 1.750863 -0.961015 2.420625 0.997502 3.430059 9.435191 0.495797 1.220246 -0.724692 0.026237 -0.017103 0.004686 0.031668 -0.008721 -0.003437 -0.000641 0.002920 -0.008845 -0.008704 -0.001982 0.010686 1.754959 2.074867 -0.200730 -0.001110 1.662686 0.089369 1.527324 0.000003 54 H 8.228649 6.581836 13.972635 0.124892 1.143966 0.92529878E+01 0.92979713E+02 1.732404 1.719487 -0.868624 2.461760 0.998129 3.379099 9.170418 0.508690 1.198248 -0.730173 -0.002779 0.016803 -0.019865 0.026167 0.001771 -0.001768 -0.004208 -0.006932 0.004461 -0.004781 -0.002137 0.006918 1.730264 1.482568 0.085002 -0.022462 1.731362 -0.281995 1.976863 0.000001 55 H 4.886904 5.081167 17.133780 0.126679 1.322629 0.11295314E+02 0.11973777E+03 1.940924 1.926925 -1.055949 2.374243 0.995880 3.598544 10.149977 0.468717 1.232715 -0.722394 -0.020445 -0.019112 -0.003249 0.028175 0.008008 -0.002969 -0.000303 -0.005825 -0.017652 -0.008100 -0.003583 0.011684 1.937078 2.250487 0.315667 -0.014251 1.857385 -0.012566 1.703363 0.000002 56 H 5.536309 6.266515 17.999821 0.128418 1.038487 0.82709992E+01 0.81838480E+02 1.702162 1.688114 -0.785930 2.506737 0.998655 3.457689 9.702925 0.479104 1.292042 -0.707569 -0.001290 0.017619 0.023923 0.029738 -0.002400 -0.001193 0.007819 -0.002582 0.008702 -0.006911 -0.002906 0.009817 1.708804 1.558265 -0.110021 -0.145291 1.538889 0.247100 2.029258 0.000001 57 C 5.203202 1.380976 11.903862 0.626823 21.553936 0.24632445E+03 0.50837766E+04 7.275775 5.633380 -0.165674 2.022162 0.998445 21.743915 60.863596 0.614278 0.483128 -1.013400 0.047427 0.049086 0.000471 0.068257 -0.028471 0.005521 0.030861 -0.013948 0.387650 -0.096426 -0.037760 0.134186 8.630428 12.061065 3.337657 -0.529816 9.610745 -0.410052 4.219475 0.000003 58 C 0.179925 0.952397 12.120840 0.573802 23.423704 0.25917679E+03 0.53982534E+04 7.635409 5.714732 -0.097378 2.035399 0.998383 22.129552 61.508970 0.622332 0.472527 -1.022665 -0.050479 0.020265 0.000781 0.054401 0.019307 0.011614 0.028155 -0.019622 0.380635 -0.085218 -0.046966 0.132184 9.464892 15.533587 -3.954496 0.041565 8.585017 -0.403264 4.276071 0.000003 59 C 1.191287 10.625663 14.627310 0.642423 22.923550 0.24786641E+03 0.51223475E+04 7.626079 5.670447 -0.263690 1.991737 0.998431 21.644996 60.578745 0.609265 0.486461 -1.011904 0.019877 -0.019030 0.072575 0.077617 0.067536 0.020856 0.040444 0.138886 -0.237522 -0.103245 -0.038714 0.141959 9.505014 4.831287 -1.599999 0.089379 10.779662 -4.876419 12.904091 0.000004 60 C 1.032114 10.503396 9.606888 0.622524 22.035211 0.25310588E+03 0.52572265E+04 7.353720 5.714773 -0.244118 1.991592 0.998551 21.923322 61.482058 0.609431 0.483868 -1.013416 0.014641 -0.044093 -0.046409 0.065668 0.072795 -0.035487 -0.088657 0.002877 -0.171955 -0.113969 -0.027531 0.141500 8.511499 6.743588 -1.331660 0.918561 6.516292 3.217597 12.274617 0.000003 61 C 4.016819 0.445310 12.019833 0.065596 29.389440 0.41569990E+03 0.96528944E+04 8.769846 7.155436 -0.411879 1.904993 0.996797 26.292763 74.834158 0.571090 0.461874 -1.038209 -0.071887 -0.067980 0.006695 0.099166 -0.018142 0.004990 0.003265 -0.023381 0.037686 -0.028719 0.013306 0.015413 10.557124 13.399342 3.332944 -0.934019 9.965819 -0.558711 8.306211 0.000000 62 C 1.519988 0.207211 12.120840 0.080678 30.196881 0.42616682E+03 0.99546825E+04 8.831978 7.154815 -0.445019 1.896117 0.996762 26.227620 74.796908 0.582116 0.450452 -1.045041 0.077460 -0.046928 -0.002263 0.090594 0.016499 0.000310 -0.001522 -0.027966 0.039728 -0.028269 0.012611 0.015658 10.718423 14.644124 -2.605985 0.321432 9.199263 -0.404246 8.311882 0.000001 63 C 1.015631 11.437774 13.344147 0.065847 30.198188 0.42272052E+03 0.98498829E+04 8.883469 7.161668 -0.402382 1.907607 0.996786 26.317116 74.853558 0.577726 0.454995 -1.042875 -0.004958 0.058930 -0.084530 0.103163 0.000595 -0.001808 0.018677 0.006527 -0.030004 -0.023812 0.008318 0.015494 10.998483 8.207014 -0.291795 0.305686 10.804803 -4.317926 13.983633 -0.000000 64 C 0.911780 11.399164 10.839547 0.078173 28.714160 0.41668547E+03 0.96733916E+04 8.555592 7.098351 -0.383558 1.915026 0.997145 26.118339 74.125134 0.581832 0.453459 -1.043868 -0.001141 0.059115 0.078247 0.098074 0.000025 0.004528 -0.013365 0.013584 -0.025233 -0.019592 0.006563 0.013029 10.045424 8.572592 -0.195268 -0.727142 8.567300 1.661115 12.996381 -0.000000 65 C 2.683245 1.187922 12.064725 -0.294139 27.840240 0.46945679E+03 0.11359507E+05 8.108924 7.234776 -0.478902 1.816611 0.997603 31.966389 96.204378 0.605420 0.418105 -1.052960 0.004554 -0.076492 0.003390 0.076702 -0.003761 0.000484 0.006586 -0.008165 -0.003491 -0.007293 -0.002315 0.009609 8.929233 12.438195 0.478715 -0.327089 7.978392 0.096276 6.371111 0.000002 66 C -0.316788 12.206127 13.385298 -0.293563 27.897526 0.47703720E+03 0.11559464E+05 8.076310 7.270264 -0.377396 1.849576 0.997507 31.763746 94.862228 0.608333 0.415508 -1.057319 0.053381 0.008637 -0.062379 0.082554 -0.002860 -0.015301 0.008562 0.007055 -0.029740 -0.020344 0.000614 0.019730 8.809504 8.916828 -1.652741 0.495114 8.356345 -2.193764 9.155340 0.000001 67 C 1.053002 10.532997 12.107746 -0.283423 27.794520 0.47163929E+03 0.11376853E+05 8.062121 7.240801 -0.381061 1.852326 0.997572 31.272592 92.667870 0.609115 0.416864 -1.058254 -0.009568 0.081038 0.003078 0.081659 0.005122 -0.000316 0.002250 -0.018240 -0.052637 -0.017712 -0.001639 0.019352 8.882890 6.188374 -0.091136 -0.046483 8.188625 -1.274256 12.271669 0.000001 68 C 2.071630 12.388884 10.770339 -0.280984 27.175006 0.47806600E+03 0.11582655E+05 7.942516 7.286370 -0.333655 1.874076 0.996422 31.212005 92.998042 0.607044 0.416453 -1.057447 -0.061727 -0.001868 0.067214 0.091277 -0.007558 -0.005978 -0.004899 -0.002803 0.022921 -0.014237 0.003866 0.010371 8.590008 8.737885 1.955909 -0.878453 7.843927 1.153865 9.188213 0.000001 69 C 2.178403 12.441652 13.280550 -0.275978 27.027939 0.46199985E+03 0.11075726E+05 7.895396 7.156527 -0.269522 1.894408 0.997016 30.794144 90.668421 0.614585 0.415713 -1.060059 -0.061152 -0.006576 -0.055639 0.082937 -0.000072 0.022049 0.004803 0.013085 0.009713 -0.019133 -0.007326 0.026459 8.633336 8.229279 1.990231 -0.524043 8.854934 -2.210326 8.815795 0.000001 70 C -0.422313 12.158507 10.878828 -0.282315 27.215448 0.47562342E+03 0.11503721E+05 7.937668 7.269755 -0.328445 1.873129 0.997065 31.215531 92.796772 0.607748 0.416685 -1.057760 0.055503 0.010752 0.049000 0.074814 -0.002119 0.016531 -0.002561 0.006293 0.000769 -0.014969 -0.003750 0.018719 8.498420 9.494920 -1.505028 -0.096148 7.168380 1.340557 8.831960 0.000002 71 C 9.057035 5.054140 2.551362 0.626823 21.553934 0.24632437E+03 0.50837745E+04 7.275774 5.633379 -0.165674 2.022162 0.998445 21.743915 60.863593 0.614279 0.483128 -1.013400 -0.047427 -0.049086 0.000471 0.068257 -0.028471 -0.005521 -0.030861 -0.013948 0.387650 -0.096426 -0.037760 0.134186 8.630428 12.061067 3.337658 0.529815 9.610741 0.410051 4.219475 0.000003 72 C 3.919312 5.482718 2.768340 0.573802 23.423703 0.25917682E+03 0.53982543E+04 7.635409 5.714732 -0.097378 2.035399 0.998383 22.129551 61.508967 0.622332 0.472527 -1.022665 0.050479 -0.020265 0.000781 0.054401 0.019307 -0.011614 -0.028155 -0.019622 0.380635 -0.085218 -0.046966 0.132184 9.464891 15.533584 -3.954497 -0.041565 8.585020 0.403264 4.276070 0.000003 73 C 0.945424 8.679684 5.274810 0.642423 22.923543 0.24786637E+03 0.51223467E+04 7.626078 5.670447 -0.263690 1.991737 0.998431 21.644997 60.578749 0.609265 0.486461 -1.011904 -0.019877 0.019030 0.072575 0.077617 0.067536 -0.020856 -0.040444 0.138886 -0.237522 -0.103245 -0.038714 0.141959 9.505011 4.831287 -1.600001 -0.089380 10.779664 4.876416 12.904080 0.000004 74 C 1.104597 8.801951 0.254388 0.622524 22.035203 0.25310584E+03 0.52572255E+04 7.353719 5.714773 -0.244118 1.991592 0.998551 21.923323 61.482066 0.609431 0.483868 -1.013416 -0.014640 0.044093 -0.046409 0.065668 0.072795 0.035487 0.088657 0.002877 -0.171954 -0.113969 -0.027531 0.141500 8.511497 6.743590 -1.331659 -0.918562 6.516287 -3.217592 12.274613 0.000003 75 C 0.082418 5.989806 2.667333 0.065595 29.389434 0.41569982E+03 0.96528922E+04 8.769845 7.155436 -0.411879 1.904993 0.996797 26.292764 74.834161 0.571090 0.461874 -1.038209 0.071887 0.067980 0.006695 0.099166 -0.018142 -0.004990 -0.003265 -0.023381 0.037686 -0.028719 0.013306 0.015413 10.557122 13.399334 3.332943 0.934020 9.965816 0.558712 8.306215 0.000000 76 C 2.579249 6.227905 2.768340 0.080677 30.196873 0.42616684E+03 0.99546829E+04 8.831976 7.154815 -0.445019 1.896117 0.996762 26.227621 74.796912 0.582116 0.450452 -1.045041 -0.077460 0.046928 -0.002263 0.090594 0.016499 -0.000310 0.001522 -0.027966 0.039728 -0.028269 0.012611 0.015658 10.718420 14.644111 -2.605986 -0.321433 9.199263 0.404245 8.311887 0.000000 77 C 1.121080 7.867572 3.991647 0.065847 30.198187 0.42272060E+03 0.98498854E+04 8.883469 7.161669 -0.402382 1.907607 0.996786 26.317116 74.853560 0.577726 0.454995 -1.042875 0.004958 -0.058930 -0.084530 0.103163 0.000595 0.001808 -0.018677 0.006527 -0.030004 -0.023812 0.008318 0.015494 10.998484 8.207017 -0.291795 -0.305687 10.804805 4.317927 13.983630 0.000000 78 C 1.224931 7.906183 1.487048 0.078173 28.714157 0.41668556E+03 0.96733942E+04 8.555592 7.098353 -0.383558 1.915026 0.997145 26.118340 74.125138 0.581832 0.453459 -1.043868 0.001141 -0.059115 0.078247 0.098074 0.000025 -0.004528 0.013365 0.013584 -0.025233 -0.019592 0.006563 0.013029 10.045424 8.572586 -0.195269 0.727141 8.567300 -1.661105 12.996385 -0.000000 79 C 1.415992 5.247193 2.712225 -0.294140 27.840220 0.46945660E+03 0.11359501E+05 8.108921 7.234775 -0.478902 1.816611 0.997603 31.966388 96.204376 0.605419 0.418106 -1.052960 -0.004554 0.076492 0.003390 0.076702 -0.003761 -0.000484 -0.006586 -0.008165 -0.003491 -0.007293 -0.002315 0.009609 8.929228 12.438184 0.478713 0.327088 7.978389 -0.096276 6.371112 0.000002 80 C 2.453499 7.099219 4.032798 -0.293563 27.897515 0.47703695E+03 0.11559456E+05 8.076308 7.270262 -0.377396 1.849576 0.997507 31.763743 94.862214 0.608333 0.415508 -1.057319 -0.053381 -0.008637 -0.062379 0.082554 -0.002860 0.015301 -0.008562 0.007055 -0.029740 -0.020344 0.000614 0.019730 8.809502 8.916824 -1.652740 -0.495113 8.356344 2.193762 9.155337 0.000001 81 C 1.083709 8.772349 2.755246 -0.283423 27.794510 0.47163895E+03 0.11376843E+05 8.062118 7.240798 -0.381061 1.852326 0.997572 31.272593 92.667878 0.609115 0.416864 -1.058254 0.009568 -0.081038 0.003078 0.081659 0.005122 0.000316 -0.002250 -0.018240 -0.052637 -0.017713 -0.001639 0.019352 8.882888 6.188373 -0.091136 0.046482 8.188623 1.274258 12.271666 0.000001 82 C 0.065081 6.916462 1.417839 -0.280984 27.175020 0.47806628E+03 0.11582663E+05 7.942519 7.286372 -0.333654 1.874076 0.996422 31.212002 92.998029 0.607044 0.416453 -1.057447 0.061727 0.001868 0.067214 0.091277 -0.007558 0.005978 0.004899 -0.002803 0.022921 -0.014237 0.003866 0.010371 8.590011 8.737884 1.955909 0.878460 7.843927 -1.153866 9.188221 0.000001 83 C -0.041692 6.863694 3.928050 -0.275978 27.027931 0.46199964E+03 0.11075720E+05 7.895394 7.156525 -0.269522 1.894408 0.997016 30.794142 90.668412 0.614585 0.415713 -1.060059 0.061152 0.006576 -0.055639 0.082937 -0.000072 -0.022049 -0.004803 0.013086 0.009713 -0.019133 -0.007326 0.026459 8.633333 8.229274 1.990229 0.524042 8.854929 2.210325 8.815796 0.000001 84 C 2.559024 7.146839 1.526328 -0.282315 27.215445 0.47562341E+03 0.11503721E+05 7.937667 7.269755 -0.328445 1.873129 0.997065 31.215531 92.796773 0.607748 0.416685 -1.057760 -0.055503 -0.010752 0.049000 0.074814 -0.002119 -0.016531 0.002561 0.006294 0.000769 -0.014969 -0.003750 0.018719 8.498419 9.494914 -1.505025 0.096143 7.168380 -1.340557 8.831962 0.000001 85 C 2.995272 11.489255 6.801138 0.626823 21.553937 0.24632446E+03 0.50837768E+04 7.275774 5.633380 -0.165674 2.022162 0.998445 21.743915 60.863594 0.614278 0.483128 -1.013400 -0.047427 -0.049086 -0.000471 0.068257 -0.028471 0.005521 0.030861 -0.013948 0.387650 -0.096426 -0.037760 0.134186 8.630428 12.061064 3.337656 -0.529816 9.610744 -0.410052 4.219475 0.000003 86 C 8.018549 11.917834 6.584160 0.573802 23.423700 0.25917671E+03 0.53982513E+04 7.635408 5.714731 -0.097378 2.035399 0.998383 22.129551 61.508965 0.622332 0.472527 -1.022665 0.050479 -0.020265 -0.000781 0.054401 0.019307 0.011614 0.028155 -0.019622 0.380635 -0.085218 -0.046966 0.132184 9.464891 15.533586 -3.954495 0.041567 8.585017 -0.403261 4.276069 0.000003 87 C 7.007187 2.244568 4.077690 0.642423 22.923549 0.24786640E+03 0.51223472E+04 7.626079 5.670447 -0.263690 1.991737 0.998431 21.644996 60.578747 0.609265 0.486461 -1.011904 -0.019877 0.019030 -0.072575 0.077617 0.067536 0.020856 0.040444 0.138886 -0.237522 -0.103245 -0.038714 0.141959 9.505014 4.831287 -1.599999 0.089379 10.779661 -4.876419 12.904093 0.000004 88 C 7.166360 2.366835 9.098112 0.622524 22.035212 0.25310598E+03 0.52572290E+04 7.353721 5.714774 -0.244118 1.991592 0.998551 21.923323 61.482062 0.609431 0.483868 -1.013416 -0.014640 0.044093 0.046409 0.065668 0.072795 -0.035487 -0.088657 0.002877 -0.171954 -0.113969 -0.027531 0.141500 8.511499 6.743590 -1.331660 0.918562 6.516291 3.217595 12.274616 0.000003 89 C 4.181655 12.424921 6.685167 0.065596 29.389440 0.41569991E+03 0.96528946E+04 8.769846 7.155436 -0.411879 1.904993 0.996797 26.292763 74.834157 0.571090 0.461874 -1.038209 0.071887 0.067980 -0.006695 0.099166 -0.018142 0.004990 0.003265 -0.023381 0.037686 -0.028719 0.013306 0.015413 10.557124 13.399342 3.332944 -0.934019 9.965818 -0.558712 8.306211 -0.000000 90 C 6.678486 12.663020 6.584160 0.080678 30.196877 0.42616679E+03 0.99546813E+04 8.831977 7.154814 -0.445019 1.896117 0.996762 26.227618 74.796899 0.582117 0.450452 -1.045041 -0.077460 0.046928 0.002263 0.090594 0.016499 0.000310 -0.001522 -0.027966 0.039728 -0.028269 0.012611 0.015658 10.718422 14.644123 -2.605985 0.321433 9.199262 -0.404246 8.311881 0.000000 91 C 7.182843 1.432457 5.360853 0.065847 30.198182 0.42272040E+03 0.98498796E+04 8.883467 7.161667 -0.402382 1.907607 0.996786 26.317117 74.853562 0.577726 0.454995 -1.042875 0.004958 -0.058930 0.084530 0.103163 0.000595 -0.001808 0.018677 0.006527 -0.030004 -0.023812 0.008318 0.015494 10.998481 8.207012 -0.291795 0.305686 10.804802 -4.317923 13.983630 -0.000000 92 C 7.286694 1.471067 7.865452 0.078173 28.714160 0.41668560E+03 0.96733953E+04 8.555592 7.098353 -0.383558 1.915026 0.997145 26.118339 74.125134 0.581832 0.453459 -1.043868 0.001141 -0.059115 -0.078247 0.098074 0.000025 0.004528 -0.013365 0.013584 -0.025233 -0.019592 0.006563 0.013029 10.045424 8.572594 -0.195268 -0.727142 8.567298 1.661107 12.996381 -0.000000 93 C 5.515229 11.682309 6.640275 -0.294140 27.840246 0.46945694E+03 0.11359511E+05 8.108925 7.234777 -0.478902 1.816611 0.997603 31.966392 96.204388 0.605419 0.418105 -1.052960 -0.004554 0.076492 -0.003390 0.076702 -0.003761 0.000484 0.006586 -0.008165 -0.003491 -0.007293 -0.002315 0.009609 8.929234 12.438199 0.478715 -0.327089 7.978393 0.096275 6.371111 0.000002 94 C 8.515262 0.664104 5.319702 -0.293563 27.897529 0.47703727E+03 0.11559466E+05 8.076311 7.270265 -0.377395 1.849576 0.997507 31.763746 94.862225 0.608333 0.415508 -1.057319 -0.053381 -0.008637 0.062379 0.082554 -0.002860 -0.015301 0.008562 0.007055 -0.029740 -0.020344 0.000614 0.019730 8.809505 8.916829 -1.652742 0.495114 8.356346 -2.193764 9.155341 0.000001 95 C 7.145472 2.337234 6.597253 -0.283423 27.794510 0.47163900E+03 0.11376845E+05 8.062119 7.240799 -0.381061 1.852326 0.997572 31.272590 92.667866 0.609115 0.416864 -1.058254 0.009568 -0.081038 -0.003078 0.081659 0.005122 -0.000316 0.002250 -0.018240 -0.052637 -0.017712 -0.001639 0.019352 8.882887 6.188373 -0.091135 -0.046486 8.188625 -1.274253 12.271663 0.000001 96 C 6.126844 0.481347 7.934661 -0.280984 27.175003 0.47806596E+03 0.11582654E+05 7.942515 7.286369 -0.333655 1.874076 0.996422 31.212003 92.998033 0.607044 0.416453 -1.057447 0.061727 0.001868 -0.067214 0.091277 -0.007558 -0.005978 -0.004899 -0.002803 0.022921 -0.014237 0.003866 0.010371 8.590007 8.737884 1.955908 -0.878456 7.843924 1.153863 9.188212 0.000001 97 C 6.020071 0.428579 5.424450 -0.275978 27.027938 0.46199981E+03 0.11075725E+05 7.895396 7.156526 -0.269523 1.894408 0.997016 30.794143 90.668415 0.614585 0.415713 -1.060059 0.061152 0.006576 0.055639 0.082937 -0.000072 0.022049 0.004803 0.013085 0.009713 -0.019133 -0.007326 0.026459 8.633335 8.229278 1.990232 -0.524042 8.854934 -2.210325 8.815794 0.000001 98 C 8.620787 0.711724 7.826172 -0.282315 27.215431 0.47562311E+03 0.11503712E+05 7.937665 7.269753 -0.328444 1.873129 0.997065 31.215530 92.796766 0.607748 0.416685 -1.057760 -0.055503 -0.010752 -0.049000 0.074814 -0.002119 0.016531 -0.002562 0.006294 0.000768 -0.014969 -0.003750 0.018719 8.498416 9.494917 -1.505026 -0.096144 7.168378 1.340554 8.831954 0.000002 99 C -0.858561 7.816091 16.153638 0.626823 21.553931 0.24632434E+03 0.50837738E+04 7.275773 5.633379 -0.165674 2.022162 0.998445 21.743915 60.863595 0.614279 0.483128 -1.013400 0.047427 0.049086 -0.000471 0.068257 -0.028471 -0.005521 -0.030861 -0.013948 0.387650 -0.096426 -0.037760 0.134186 8.630427 12.061066 3.337657 0.529813 9.610741 0.410049 4.219474 0.000003 100 C 4.279162 7.387513 15.936660 0.573802 23.423700 0.25917679E+03 0.53982535E+04 7.635409 5.714732 -0.097378 2.035399 0.998383 22.129550 61.508964 0.622332 0.472527 -1.022665 -0.050479 0.020265 -0.000781 0.054401 0.019307 -0.011614 -0.028155 -0.019622 0.380635 -0.085218 -0.046966 0.132184 9.464891 15.533583 -3.954496 -0.041565 8.585019 0.403264 4.276070 0.000003 101 C 7.253050 4.190547 13.430190 0.642423 22.923540 0.24786635E+03 0.51223460E+04 7.626077 5.670446 -0.263690 1.991737 0.998431 21.644996 60.578744 0.609266 0.486461 -1.011904 0.019877 -0.019030 -0.072575 0.077617 0.067536 -0.020856 -0.040444 0.138886 -0.237522 -0.103245 -0.038714 0.141959 9.505009 4.831287 -1.600001 -0.089380 10.779662 4.876414 12.904078 0.000004 102 C 7.093877 4.068280 18.450612 0.622524 22.035203 0.25310584E+03 0.52572256E+04 7.353719 5.714773 -0.244118 1.991592 0.998551 21.923323 61.482064 0.609431 0.483868 -1.013416 0.014641 -0.044093 0.046409 0.065668 0.072795 0.035487 0.088657 0.002877 -0.171954 -0.113969 -0.027531 0.141500 8.511496 6.743590 -1.331659 -0.918562 6.516287 -3.217593 12.274612 0.000003 103 C 8.116056 6.880425 16.037667 0.065595 29.389431 0.41569980E+03 0.96528915E+04 8.769845 7.155435 -0.411879 1.904993 0.996797 26.292763 74.834158 0.571090 0.461874 -1.038209 -0.071887 -0.067980 -0.006695 0.099166 -0.018142 -0.004990 -0.003265 -0.023381 0.037686 -0.028719 0.013306 0.015413 10.557121 13.399333 3.332943 0.934018 9.965816 0.558711 8.306215 0.000000 104 C 5.619225 6.642326 15.936660 0.080677 30.196872 0.42616681E+03 0.99546822E+04 8.831976 7.154815 -0.445019 1.896117 0.996762 26.227620 74.796908 0.582116 0.450452 -1.045041 0.077460 -0.046928 0.002263 0.090594 0.016499 -0.000310 0.001522 -0.027966 0.039728 -0.028269 0.012610 0.015658 10.718420 14.644111 -2.605986 -0.321433 9.199262 0.404246 8.311888 0.000000 105 C 7.077394 5.002659 14.713353 0.065847 30.198178 0.42272047E+03 0.98498815E+04 8.883467 7.161668 -0.402382 1.907607 0.996786 26.317116 74.853559 0.577726 0.454995 -1.042875 -0.004958 0.058930 0.084530 0.103163 0.000595 0.001808 -0.018677 0.006527 -0.030004 -0.023812 0.008318 0.015494 10.998480 8.207014 -0.291795 -0.305686 10.804803 4.317922 13.983623 -0.000000 106 C 6.973543 4.964048 17.217952 0.078173 28.714166 0.41668576E+03 0.96733997E+04 8.555594 7.098355 -0.383558 1.915026 0.997145 26.118341 74.125142 0.581832 0.453459 -1.043868 -0.001141 0.059115 -0.078247 0.098074 0.000025 -0.004528 0.013365 0.013584 -0.025233 -0.019592 0.006563 0.013029 10.045426 8.572589 -0.195269 0.727141 8.567301 -1.661109 12.996390 0.000000 107 C 6.782482 7.623038 15.992775 -0.294140 27.840225 0.46945670E+03 0.11359504E+05 8.108922 7.234776 -0.478902 1.816611 0.997603 31.966391 96.204386 0.605419 0.418106 -1.052960 0.004554 -0.076492 -0.003390 0.076702 -0.003761 -0.000484 -0.006586 -0.008165 -0.003491 -0.007293 -0.002315 0.009609 8.929229 12.438187 0.478713 0.327088 7.978389 -0.096275 6.371112 0.000002 108 C 5.744975 5.771012 14.672202 -0.293563 27.897537 0.47703735E+03 0.11559468E+05 8.076312 7.270265 -0.377396 1.849576 0.997507 31.763746 94.862228 0.608333 0.415508 -1.057319 0.053381 0.008637 0.062379 0.082554 -0.002860 0.015301 -0.008562 0.007055 -0.029740 -0.020344 0.000614 0.019730 8.809507 8.916829 -1.652741 -0.495111 8.356348 2.193766 9.155345 0.000001 109 C 7.114765 4.097882 15.949753 -0.283423 27.794502 0.47163881E+03 0.11376839E+05 8.062117 7.240797 -0.381061 1.852326 0.997572 31.272588 92.667856 0.609115 0.416864 -1.058254 -0.009568 0.081038 -0.003078 0.081659 0.005122 0.000316 -0.002250 -0.018240 -0.052637 -0.017713 -0.001639 0.019352 8.882885 6.188372 -0.091135 0.046485 8.188621 1.274253 12.271662 0.000001 110 C 8.133393 5.953769 17.287161 -0.280984 27.175000 0.47806592E+03 0.11582653E+05 7.942515 7.286369 -0.333655 1.874076 0.996422 31.212002 92.998031 0.607044 0.416453 -1.057447 -0.061727 -0.001868 -0.067214 0.091277 -0.007558 0.005978 0.004899 -0.002803 0.022921 -0.014237 0.003866 0.010371 8.590006 8.737880 1.955907 0.878456 7.843923 -1.153864 9.188215 0.000001 111 C 8.240166 6.006537 14.776950 -0.275978 27.027931 0.46199963E+03 0.11075720E+05 7.895395 7.156525 -0.269522 1.894408 0.997016 30.794141 90.668407 0.614585 0.415713 -1.060059 -0.061152 -0.006576 0.055639 0.082937 -0.000072 -0.022049 -0.004803 0.013086 0.009713 -0.019133 -0.007326 0.026459 8.633334 8.229275 1.990230 0.524042 8.854930 2.210325 8.815796 0.000001 112 C 5.639450 5.723392 17.178672 -0.282315 27.215427 0.47562304E+03 0.11503710E+05 7.937664 7.269752 -0.328444 1.873129 0.997065 31.215528 92.796760 0.607748 0.416685 -1.057760 0.055503 0.010752 -0.049000 0.074814 -0.002119 -0.016531 0.002561 0.006293 0.000769 -0.014969 -0.003750 0.018719 8.498415 9.494910 -1.505024 0.096143 7.168377 -1.340555 8.831957 0.000002 113 O 6.345420 0.840426 11.950624 -0.542142 32.188918 0.49111279E+03 0.11519043E+05 7.979421 6.780524 0.498913 2.226620 0.997356 26.752949 69.011832 0.743866 0.351056 -1.147663 -0.009820 -0.001217 0.006626 0.011909 -0.043375 0.006825 0.013958 0.116905 0.095301 -0.090609 0.033518 0.057091 9.119186 16.073229 1.245879 -0.132822 5.962951 0.055949 5.321378 0.000002 114 O 5.004603 2.610083 11.756092 -0.606697 32.362043 0.53035808E+03 0.12670846E+05 7.917331 7.028381 0.632657 2.240896 0.998705 27.894912 72.434972 0.734001 0.349279 -1.150035 -0.009772 -0.045225 0.028931 0.054569 -0.010151 0.002886 0.003769 -0.135187 0.158651 -0.094861 0.040871 0.053990 8.467299 7.195936 2.440059 -0.493383 12.867651 -0.472229 5.338311 0.000001 115 O 1.682155 9.478925 14.563713 -0.502856 31.683822 0.44931061E+03 0.10306341E+05 7.904006 6.463178 0.449726 2.219538 0.997230 26.091802 66.551270 0.765899 0.348640 -1.149696 0.009777 0.008307 -0.006253 0.014273 0.008427 0.018762 0.002932 -0.010350 -0.252844 -0.087138 0.034024 0.053114 9.363645 5.961109 -2.822364 1.254996 13.237281 -5.049257 8.892546 0.000003 116 O 0.901590 11.206110 15.712200 -0.614726 32.472970 0.49909951E+03 0.11763319E+05 7.946800 6.773104 0.503818 2.189237 0.999023 28.169887 73.038868 0.753952 0.344683 -1.151987 0.045677 -0.002464 -0.054155 0.070888 0.041108 -0.030707 0.052638 0.105548 0.047339 -0.104653 0.039632 0.065021 8.851171 5.455297 0.260151 -2.231627 6.831076 -1.492375 14.267140 -0.000000 117 O 0.140497 2.190513 11.909473 -0.565457 27.041816 0.43008221E+03 0.97598809E+04 6.978134 6.273272 0.781130 2.293441 0.998875 27.170259 68.974417 0.786584 0.343137 -1.154054 0.007415 -0.018959 -0.002779 0.020546 -0.029417 0.019520 -0.003430 -0.117722 0.100286 -0.085320 0.032600 0.052721 7.467377 8.616905 -2.191240 0.337223 9.238634 -0.245942 4.546592 0.000005 118 O 9.291251 0.306311 12.298538 -0.555919 28.594253 0.42620765E+03 0.96556613E+04 7.304936 6.247820 0.689865 2.278174 0.998216 26.743124 67.960700 0.787188 0.343453 -1.153124 0.020993 0.018523 -0.002668 0.028123 0.029770 -0.002897 0.011383 0.133764 0.045303 -0.082175 0.016513 0.065662 8.316019 14.131166 -0.779206 -0.192122 6.076237 -0.400992 4.740654 0.000005 119 O 0.168973 10.566460 8.697825 -0.561985 34.424568 0.51534914E+03 0.12281341E+05 8.372460 7.005097 0.294243 2.138982 0.997397 27.783653 73.161108 0.719787 0.357074 -1.138387 -0.028797 0.010006 0.034613 0.046124 0.059208 0.040919 -0.061900 0.040076 0.007113 -0.111848 0.050015 0.061833 9.407671 8.223924 -0.203137 3.955132 5.143100 0.813846 14.855990 0.000001 120 O 2.051516 9.762070 9.543291 -0.552134 28.529253 0.44599708E+03 0.10205724E+05 7.232728 6.376878 0.569538 2.231091 0.998859 26.918200 68.451608 0.782851 0.341913 -1.155954 -0.012377 0.055226 0.016228 0.058876 -0.015987 -0.039163 -0.004696 0.011525 -0.095708 -0.054680 0.008223 0.046457 7.760810 7.070840 -2.492307 -1.526578 7.698716 2.387852 8.512874 0.000001 121 O 7.914817 5.594689 2.598124 -0.542142 32.188915 0.49111253E+03 0.11519035E+05 7.979421 6.780522 0.498913 2.226620 0.997356 26.752948 69.011827 0.743866 0.351056 -1.147663 0.009820 0.001217 0.006627 0.011909 -0.043375 -0.006825 -0.013958 0.116905 0.095301 -0.090609 0.033518 0.057091 9.119186 16.073232 1.245881 0.132822 5.962948 -0.055949 5.321376 0.000002 122 O 9.255634 3.825033 2.403592 -0.606697 32.362042 0.53035816E+03 0.12670849E+05 7.917331 7.028382 0.632657 2.240896 0.998705 27.894913 72.434976 0.734001 0.349279 -1.150035 0.009772 0.045225 0.028931 0.054569 -0.010151 -0.002886 -0.003769 -0.135187 0.158651 -0.094861 0.040871 0.053990 8.467299 7.195936 2.440057 0.493382 12.867651 0.472228 5.338310 0.000001 123 O 0.454556 9.826421 5.211213 -0.502856 31.683825 0.44931047E+03 0.10306338E+05 7.904007 6.463177 0.449725 2.219537 0.997230 26.091805 66.551285 0.765899 0.348640 -1.149696 -0.009777 -0.008307 -0.006253 0.014273 0.008427 -0.018762 -0.002932 -0.010350 -0.252844 -0.087138 0.034024 0.053114 9.363647 5.961110 -2.822366 -1.254997 13.237283 5.049258 8.892548 0.000003 124 O 1.235121 8.099236 6.359700 -0.614726 32.472963 0.49909958E+03 0.11763321E+05 7.946798 6.773104 0.503818 2.189237 0.999023 28.169885 73.038859 0.753952 0.344683 -1.151987 -0.045677 0.002463 -0.054155 0.070888 0.041108 0.030707 -0.052638 0.105548 0.047339 -0.104653 0.039632 0.065021 8.851168 5.455296 0.260151 2.231626 6.831078 1.492373 14.267131 -0.000000 125 O 3.958740 4.244602 2.556973 -0.565457 27.041814 0.43008219E+03 0.97598804E+04 6.978134 6.273272 0.781131 2.293441 0.998875 27.170259 68.974416 0.786584 0.343137 -1.154054 -0.007415 0.018959 -0.002779 0.020546 -0.029417 -0.019520 0.003430 -0.117722 0.100287 -0.085320 0.032600 0.052721 7.467376 8.616902 -2.191238 -0.337222 9.238634 0.245942 4.546592 0.000005 126 O 4.968986 6.128804 2.946038 -0.555919 28.594247 0.42620756E+03 0.96556585E+04 7.304935 6.247819 0.689866 2.278174 0.998216 26.743123 67.960695 0.787188 0.343453 -1.153124 -0.020993 -0.018523 -0.002668 0.028123 0.029770 0.002897 -0.011383 0.133764 0.045303 -0.082175 0.016513 0.065662 8.316017 14.131162 -0.779207 0.192121 6.076236 0.400992 4.740653 0.000005 127 O 1.967738 8.738887 18.050325 -0.561985 34.424578 0.51534935E+03 0.12281348E+05 8.372462 7.005099 0.294243 2.138982 0.997397 27.783656 73.161122 0.719787 0.357074 -1.138387 0.028797 -0.010006 0.034613 0.046124 0.059208 -0.040919 0.061900 0.040076 0.007113 -0.111848 0.050016 0.061833 9.407673 8.223926 -0.203138 -3.955133 5.143101 -0.813843 14.855990 0.000001 128 O 0.085195 9.543276 0.190791 -0.552134 28.529249 0.44599702E+03 0.10205723E+05 7.232727 6.376877 0.569538 2.231091 0.998859 26.918201 68.451615 0.782850 0.341913 -1.155954 0.012377 -0.055226 0.016228 0.058876 -0.015987 0.039163 0.004696 0.011526 -0.095708 -0.054680 0.008223 0.046457 7.760809 7.070842 -2.492306 1.526577 7.698713 -2.387851 8.512871 0.000001 129 O 1.853054 12.029805 6.754376 -0.542142 32.188919 0.49111279E+03 0.11519043E+05 7.979421 6.780524 0.498913 2.226619 0.997356 26.752950 69.011834 0.743866 0.351056 -1.147663 0.009820 0.001217 -0.006626 0.011909 -0.043375 0.006825 0.013958 0.116905 0.095301 -0.090609 0.033518 0.057091 9.119186 16.073228 1.245879 -0.132823 5.962950 0.055949 5.321378 0.000002 130 O 3.193871 10.260148 6.948908 -0.606697 32.362038 0.53035799E+03 0.12670843E+05 7.917330 7.028381 0.632658 2.240896 0.998705 27.894910 72.434965 0.734002 0.349279 -1.150035 0.009772 0.045225 -0.028931 0.054569 -0.010151 0.002886 0.003769 -0.135187 0.158651 -0.094861 0.040871 0.053990 8.467298 7.195935 2.440058 -0.493383 12.867649 -0.472229 5.338310 0.000001 131 O 6.516319 3.391306 4.141287 -0.502856 31.683826 0.44931068E+03 0.10306343E+05 7.904007 6.463179 0.449726 2.219538 0.997230 26.091803 66.551276 0.765899 0.348640 -1.149696 -0.009777 -0.008307 0.006253 0.014273 0.008427 0.018762 0.002932 -0.010350 -0.252844 -0.087138 0.034024 0.053114 9.363647 5.961109 -2.822365 1.254997 13.237283 -5.049258 8.892548 0.000003 132 O 7.296884 1.664121 2.992800 -0.614726 32.472977 0.49909963E+03 0.11763323E+05 7.946801 6.773105 0.503818 2.189237 0.999023 28.169889 73.038877 0.753952 0.344683 -1.151987 -0.045677 0.002464 0.054155 0.070888 0.041108 -0.030707 0.052638 0.105548 0.047339 -0.104653 0.039632 0.065021 8.851172 5.455298 0.260151 -2.231628 6.831077 -1.492376 14.267143 -0.000000 133 O 8.057977 10.679718 6.795526 -0.565457 27.041817 0.43008217E+03 0.97598801E+04 6.978134 6.273272 0.781131 2.293441 0.998875 27.170258 68.974416 0.786584 0.343137 -1.154054 -0.007415 0.018959 0.002779 0.020546 -0.029417 0.019520 -0.003430 -0.117722 0.100287 -0.085320 0.032600 0.052721 7.467378 8.616905 -2.191241 0.337221 9.238636 -0.245938 4.546591 0.000005 134 O -1.092777 12.563920 6.406463 -0.555919 28.594244 0.42620745E+03 0.96556554E+04 7.304934 6.247818 0.689866 2.278174 0.998216 26.743121 67.960687 0.787188 0.343453 -1.153124 -0.020993 -0.018523 0.002668 0.028123 0.029770 -0.002897 0.011384 0.133764 0.045303 -0.082175 0.016513 0.065662 8.316017 14.131163 -0.779204 -0.192119 6.076235 -0.400990 4.740653 0.000005 135 O 8.029501 2.303771 10.007175 -0.561985 34.424570 0.51534921E+03 0.12281343E+05 8.372460 7.005098 0.294243 2.138982 0.997397 27.783655 73.161115 0.719787 0.357074 -1.138387 0.028797 -0.010006 -0.034613 0.046124 0.059208 0.040919 -0.061900 0.040076 0.007113 -0.111848 0.050016 0.061833 9.407671 8.223925 -0.203138 3.955132 5.143100 0.813844 14.855988 0.000001 136 O 6.146958 3.108161 9.161709 -0.552134 28.529251 0.44599707E+03 0.10205724E+05 7.232727 6.376877 0.569538 2.231091 0.998859 26.918201 68.451609 0.782851 0.341913 -1.155954 0.012377 -0.055226 -0.016228 0.058876 -0.015987 -0.039163 -0.004696 0.011526 -0.095708 -0.054680 0.008223 0.046457 7.760809 7.070839 -2.492306 -1.526577 7.698714 2.387851 8.512873 0.000001 137 O 0.283657 7.275542 16.106875 -0.542142 32.188922 0.49111264E+03 0.11519039E+05 7.979422 6.780523 0.498913 2.226619 0.997356 26.752949 69.011834 0.743866 0.351056 -1.147663 -0.009820 -0.001217 -0.006627 0.011909 -0.043375 -0.006825 -0.013958 0.116905 0.095301 -0.090609 0.033518 0.057091 9.119188 16.073236 1.245882 0.132820 5.962950 -0.055948 5.321377 0.000002 138 O -1.057160 9.045198 16.301407 -0.606697 32.362042 0.53035817E+03 0.12670849E+05 7.917331 7.028382 0.632657 2.240895 0.998705 27.894913 72.434978 0.734001 0.349279 -1.150035 -0.009772 -0.045225 -0.028931 0.054569 -0.010151 -0.002886 -0.003769 -0.135187 0.158651 -0.094861 0.040871 0.053990 8.467299 7.195937 2.440057 0.493381 12.867652 0.472224 5.338310 0.000001 139 O 7.743918 3.043810 13.493787 -0.502856 31.683821 0.44931044E+03 0.10306337E+05 7.904006 6.463177 0.449725 2.219537 0.997230 26.091805 66.551283 0.765899 0.348640 -1.149696 0.009777 0.008307 0.006253 0.014273 0.008427 -0.018762 -0.002932 -0.010350 -0.252844 -0.087138 0.034024 0.053114 9.363645 5.961109 -2.822366 -1.254997 13.237281 5.049257 8.892547 0.000003 140 O 6.963353 4.770995 12.345300 -0.614726 32.472973 0.49909977E+03 0.11763327E+05 7.946801 6.773106 0.503818 2.189237 0.999023 28.169887 73.038871 0.753952 0.344683 -1.151987 0.045677 -0.002463 0.054155 0.070888 0.041109 0.030707 -0.052638 0.105548 0.047339 -0.104653 0.039632 0.065021 8.851171 5.455298 0.260151 2.231627 6.831080 1.492374 14.267135 -0.000000 141 O 4.239734 8.625629 16.148027 -0.565457 27.041818 0.43008225E+03 0.97598822E+04 6.978134 6.273273 0.781131 2.293441 0.998875 27.170260 68.974420 0.786584 0.343137 -1.154054 0.007415 -0.018959 0.002779 0.020546 -0.029417 -0.019520 0.003430 -0.117722 0.100287 -0.085320 0.032600 0.052721 7.467377 8.616903 -2.191238 -0.337222 9.238634 0.245942 4.546593 0.000005 142 O 3.229488 6.741427 15.758962 -0.555919 28.594254 0.42620769E+03 0.96556623E+04 7.304936 6.247820 0.689865 2.278174 0.998216 26.743125 67.960705 0.787188 0.343453 -1.153124 0.020993 0.018523 0.002668 0.028123 0.029770 0.002897 -0.011384 0.133765 0.045303 -0.082175 0.016513 0.065662 8.316019 14.131166 -0.779208 0.192121 6.076238 0.400992 4.740654 0.000005 143 O 6.230736 4.131344 0.654675 -0.561985 34.424577 0.51534935E+03 0.12281348E+05 8.372462 7.005099 0.294243 2.138982 0.997397 27.783657 73.161124 0.719787 0.357074 -1.138387 -0.028797 0.010006 -0.034613 0.046124 0.059208 -0.040919 0.061900 0.040076 0.007113 -0.111848 0.050016 0.061833 9.407672 8.223927 -0.203138 -3.955133 5.143101 -0.813844 14.855989 0.000001 144 O 8.113279 3.326955 18.514209 -0.552134 28.529242 0.44599689E+03 0.10205719E+05 7.232726 6.376876 0.569538 2.231091 0.998859 26.918200 68.451607 0.782851 0.341913 -1.155954 -0.012377 0.055226 -0.016228 0.058876 -0.015987 0.039163 0.004696 0.011525 -0.095708 -0.054680 0.008224 0.046457 7.760807 7.070841 -2.492305 1.526576 7.698711 -2.387850 8.512869 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000243 The total net atomic charge of the unit cell is -0.000003 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 138872 The rms potential error without charges in kcal/mol is= 12.31448 The rms potential error with partial charges in kcal/mol is= 0.87404 The RRMSE value at monopole order= 0.07098 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.87355 The RRMSE value at monopole order with cloud penetration is= 0.07094 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31671 The RRMSE value at dipole order= 0.02572 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31030 The RRMSE value at dipole order with cloud penetration= 0.02520 ****************************************************** 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.