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C 5.938363 15.393387 17.365219 0.235375 C 13.640636 14.418054 32.404337 -0.275147 C 16.497271 18.180978 36.217493 -0.140056 C 16.527965 16.963434 35.419652 -0.197739 C 7.966246 33.133195 13.915398 0.016137 C 8.418478 31.820496 13.949110 -0.170057 C 7.618375 30.823538 14.492241 0.092806 C 6.363993 31.139277 15.001661 0.096415 C 5.911761 32.451976 14.967949 -0.164943 C 6.711864 33.448934 14.424818 -0.093550 C 8.041959 29.545441 14.451038 -0.124898 C 6.998346 28.598222 15.132762 -0.223212 C 5.508640 25.369461 15.938094 -0.204845 C 5.346982 24.208144 15.230151 -0.122472 C 11.653678 -5.514630 11.454452 0.492765 C 14.667878 -3.412583 8.382951 -0.124976 C 14.694480 -1.096438 7.944700 0.206242 C 13.691793 -3.155233 9.278181 0.085917 C 13.231376 -4.314387 9.892481 -0.159026 C 12.165253 -4.249509 10.783966 -0.009977 C 11.561595 -3.023315 11.057404 -0.088147 C 12.022012 -1.870649 10.439358 -0.167783 C 13.088135 -1.935527 9.547874 0.105158 C 8.968933 34.084739 13.278624 0.482874 C 15.259259 -2.383185 7.603838 -0.201435 C 5.244667 30.196384 15.436166 -0.261938 C 5.938363 28.968027 15.443658 0.235375 C 13.640636 -0.772048 8.768761 -0.275147 C 16.497271 0.648780 3.603395 -0.140056 C 16.527965 0.566601 5.056740 -0.197740 C 2.265254 26.141509 1.805443 0.016132 C 1.813022 25.455965 2.925418 -0.170056 C 2.613125 24.487120 3.517243 0.092805 C 3.867507 24.203819 2.989095 0.096417 C 4.319739 24.889363 1.869121 -0.164950 C 3.519636 25.858208 1.277295 -0.093546 C 2.189541 23.883754 4.644709 -0.124897 C 3.233154 22.819755 5.124163 -0.223212 C 4.722860 20.507936 7.517686 -0.204845 C 4.884518 20.540375 8.877387 -0.122472 C 19.040821 8.948839 36.505915 0.492765 C 16.026622 12.659860 36.221239 -0.124976 C 16.000020 14.197469 34.434524 0.206242 C 17.002707 12.013243 35.550753 0.085917 C 17.463124 10.901667 36.247459 -0.159026 C 18.529246 10.162057 35.745531 -0.009976 C 19.132905 10.538350 34.546896 -0.088147 C 18.672487 11.649926 33.857681 -0.167783 C 17.606365 12.389535 34.359610 0.105159 C 1.262567 27.168744 1.299769 0.482875 C 15.435241 13.849290 35.719311 -0.201435 C 4.986833 23.356080 3.588412 -0.261938 C 4.293137 22.735414 4.648455 0.235375 C 17.053864 13.646006 33.741564 -0.275147 C 14.197229 18.829758 35.093773 -0.140056 C 14.166535 17.530036 34.438270 -0.197740 C 2.265254 28.617686 21.736489 0.016136 C 1.813022 27.990532 20.582803 -0.170057 C 2.613125 27.962418 19.447846 0.092806 C 3.867507 28.561458 19.466575 0.096415 C 4.319739 29.188612 20.620261 -0.164943 C 3.519636 29.216726 21.755218 -0.093550 C 2.189541 27.287687 18.361584 -0.124898 C 3.233154 27.404467 17.200406 -0.223212 C 4.722860 26.487525 14.001550 -0.204845 C 4.884518 25.293770 13.349793 -0.122472 C 19.040821 -14.463469 26.954295 0.492764 C 16.026622 -16.072443 30.310472 -0.124976 C 16.000020 -15.293907 32.535438 0.206242 C 17.002707 -15.168476 30.085728 0.085918 C 17.463124 -15.216054 28.774722 -0.159027 C 18.529246 -14.411566 28.385165 -0.009977 C 19.132905 -13.561665 29.310362 -0.088147 C 18.672487 -13.520575 30.617622 -0.167782 C 17.606365 -14.325062 31.007179 0.105159 C 1.262567 28.541995 22.878938 0.482873 C 15.435241 -16.232476 31.591513 -0.201435 C 4.986833 28.466304 18.432753 -0.261939 C 4.293137 27.858613 17.365219 0.235375 C 17.053864 -14.418054 32.404337 -0.275148 C 14.197229 -18.180978 36.217493 -0.140056 C 14.166535 -16.963434 35.419652 -0.197739 C 2.265254 10.118805 13.915398 0.016137 C 1.813022 11.431504 13.949110 -0.170056 C 2.613125 12.428462 14.492241 0.092806 C 3.867507 12.112723 15.001661 0.096416 C 4.319739 10.800024 14.967949 -0.164944 C 3.519636 9.803066 14.424818 -0.093549 C 2.189541 13.706559 14.451038 -0.124897 C 3.233154 14.653778 15.132762 -0.223212 C 4.722860 17.882539 15.938094 -0.204845 C 4.884518 19.043856 15.230151 -0.122472 C 19.040821 5.514630 11.454452 0.492765 C 16.026622 3.412583 8.382951 -0.124976 C 16.000020 1.096438 7.944700 0.206242 C 17.002707 3.155233 9.278181 0.085917 C 17.463124 4.314387 9.892481 -0.159023 C 18.529246 4.249509 10.783966 -0.009976 C 19.132905 3.023315 11.057404 -0.088145 C 18.672487 1.870649 10.439358 -0.167782 C 17.606365 1.935527 9.547874 0.105159 C 1.262567 9.167261 13.278624 0.482874 C 15.435241 2.383185 7.603838 -0.201435 C 4.986833 13.055616 15.436166 -0.261938 C 4.293137 14.283973 15.443658 0.235375 C 17.053864 0.772048 8.768761 -0.275147 C 14.197229 -0.648780 3.603395 -0.140056 C 14.166535 -0.566601 5.056740 -0.197739 C 12.496754 -4.515509 35.651888 0.016131 C 12.044522 -3.829965 34.531913 -0.170056 C 12.844625 -2.861120 33.940088 0.092805 C 14.099007 -2.577819 34.468236 0.096417 C 14.551239 -3.263363 35.588210 -0.164949 C 13.751136 -4.232208 36.180036 -0.093546 C 12.421041 -2.257754 32.812622 -0.124897 C 13.464654 -1.193755 32.333168 -0.223211 C 14.954360 1.118064 29.939645 -0.204845 C 15.116018 1.085625 28.579944 -0.122473 C 8.809321 12.677161 0.951416 0.492766 C 5.795122 8.966140 1.236092 -0.124976 C 5.768520 7.428531 3.022807 0.206242 C 6.771207 9.612757 1.906578 0.085917 C 7.231624 10.724333 1.209872 -0.159026 C 8.297747 11.463943 1.711800 -0.009977 C 8.901405 11.087650 2.910435 -0.088147 C 8.440987 9.976074 3.599650 -0.167783 C 7.374865 9.236465 3.097721 0.105159 C 11.494067 -5.542744 36.157562 0.482875 C 5.203741 7.776710 1.738020 -0.201435 C 15.218333 -1.730080 33.868919 -0.261939 C 14.524637 -1.109414 32.808876 0.235375 C 6.822364 7.979994 3.715767 -0.275148 C 3.965729 2.796242 2.363558 -0.140056 C 3.935035 4.095964 3.019061 -0.197740 C 12.496754 -6.991686 15.720842 0.016136 C 12.044522 -6.364532 16.874528 -0.170058 C 12.844625 -6.336418 18.009485 0.092806 C 14.099007 -6.935458 17.990756 0.096416 C 14.551239 -7.562612 16.837070 -0.164943 C 13.751136 -7.590726 15.702113 -0.093551 C 12.421041 -5.661687 19.095747 -0.124898 C 13.464654 -5.778467 20.256925 -0.223212 C 14.954360 -4.861525 23.455781 -0.204845 C 15.116018 -3.667770 24.107538 -0.122472 C 8.809321 36.089469 10.503036 0.492764 C 5.795122 37.698443 7.146859 -0.124976 C 5.768520 36.919907 4.921893 0.206242 C 6.771207 36.794476 7.371603 0.085918 C 7.231624 36.842054 8.682609 -0.159027 C 8.297747 36.037566 9.072166 -0.009977 C 8.901405 35.187665 8.146969 -0.088148 C 8.440987 35.146575 6.839709 -0.167782 C 7.374865 35.951062 6.450152 0.105159 C 11.494067 -6.915995 14.578393 0.482873 C 5.203741 37.858476 5.865818 -0.201435 C 15.218333 -6.840304 19.024578 -0.261939 C 14.524637 -6.232613 20.092112 0.235375 C 6.822364 36.044054 5.052994 -0.275148 C 3.965729 39.806978 1.239838 -0.140056 C 3.935035 38.589434 2.037679 -0.197739 C 12.496754 11.507195 23.541933 0.016136 C 12.044522 10.194496 23.508221 -0.170056 C 12.844625 9.197538 22.965090 0.092805 C 14.099007 9.513277 22.455670 0.096416 C 14.551239 10.825976 22.489382 -0.164944 C 13.751136 11.822934 23.032513 -0.093550 C 12.421041 7.919441 23.006293 -0.124898 C 13.464654 6.972222 22.324569 -0.223212 C 14.954360 3.743461 21.519237 -0.204845 C 15.116018 2.582144 22.227180 -0.122472 C 8.809321 16.111370 26.002879 0.492766 C 5.795122 18.213417 29.074380 -0.124976 C 5.768520 20.529562 29.512631 0.206243 C 6.771207 18.470767 28.179150 0.085917 C 7.231624 17.311613 27.564850 -0.159023 C 8.297747 17.376491 26.673365 -0.009976 C 8.901405 18.602685 26.399927 -0.088145 C 8.440987 19.755351 27.017973 -0.167782 C 7.374865 19.690473 27.909457 0.105159 C 11.494067 12.458739 24.178707 0.482875 C 5.203741 19.242815 29.853493 -0.201435 C 15.218333 8.570384 22.021165 -0.261939 C 14.524637 7.342027 22.013673 0.235375 C 6.822364 20.853952 28.688570 -0.275147 C 3.965729 22.274780 33.853936 -0.140056 C 3.935035 22.192601 32.400591 -0.197739 C 15.347250 0.000000 30.804909 0.173635 C 15.347250 -0.000000 27.748391 0.029334 C 15.347250 -0.000000 26.235115 0.112563 C 15.347250 5.051834 22.054876 0.173635 C 15.347250 2.404811 23.583136 0.029333 C 15.347250 1.094276 24.339774 0.112564 C 15.347250 -5.051834 22.054876 0.173635 C 15.347250 -2.404811 23.583136 0.029333 C 15.347250 -1.094276 24.339774 0.112564 C 5.115750 21.626000 6.652422 0.173635 C 5.115750 21.626000 9.708940 0.029334 C 5.115750 21.626000 11.222216 0.112563 C 5.115750 16.574166 15.402455 0.173635 C 5.115750 19.221189 13.874195 0.029333 C 5.115750 20.531724 13.117557 0.112564 C 5.115750 26.677834 15.402455 0.173636 C 5.115750 24.030811 13.874195 0.029332 C 5.115750 22.720276 13.117557 0.112564 C 15.347250 -1.364601 25.759407 -0.249686 C 15.347250 1.364601 25.759407 -0.249686 C 15.347250 0.000000 23.395849 -0.249685 C 5.115750 22.990601 11.697924 -0.249685 C 5.115750 20.261399 11.697924 -0.249686 C 5.115750 21.626000 14.061482 -0.249685 C 5.115750 40.663368 1.494548 0.052221 C 5.115750 41.964172 0.743528 0.083018 C 5.115750 38.386150 2.809300 0.200163 C 5.115750 2.588632 1.494548 0.052221 C 5.115750 1.287828 0.743528 0.083018 C 5.115750 4.865850 2.809300 0.200163 C 5.115750 21.626000 34.468236 0.052221 C 5.115750 21.626000 35.970275 0.083018 C 5.115750 21.626000 31.838731 0.200163 C 15.347250 -19.037368 35.962783 0.052221 C 15.347250 -20.338172 36.713803 0.083018 C 15.347250 -16.760150 34.648031 0.200163 C 15.347250 19.037368 35.962783 0.052221 C 15.347250 20.338172 36.713803 0.083018 C 15.347250 16.760150 34.648031 0.200163 C 15.347250 0.000000 2.989095 0.052221 C 15.347250 0.000000 1.487056 0.083018 C 15.347250 0.000000 5.618600 0.200163 C 5.115750 0.000000 1.438362 -0.249126 C 5.115750 -20.380342 36.738150 -0.249126 C 5.115750 20.380342 36.738150 -0.249126 C 15.347250 21.626000 36.018969 -0.249126 C 15.347250 42.006342 0.719181 -0.249126 C 15.347250 1.245658 0.719181 -0.249126 N 15.347250 0.000000 32.153373 -0.243190 N 15.347250 6.219638 21.380645 -0.243190 N 15.347250 -6.219638 21.380645 -0.243190 N 5.115750 21.626000 5.303958 -0.243189 N 5.115750 15.406362 16.076686 -0.243190 N 5.115750 27.845638 16.076686 -0.243191 N 5.115750 37.082102 3.562192 -0.277234 N 5.115750 6.169898 3.562192 -0.277234 N 5.115750 21.626000 30.332947 -0.277234 N 15.347250 -15.456102 33.895139 -0.277234 N 15.347250 15.456102 33.895139 -0.277235 N 15.347250 0.000000 7.124384 -0.277234 O 0.313084 30.276400 1.723037 -0.508151 O 2.013559 8.641750 37.270044 -0.446017 O 18.508783 5.942825 37.374925 -0.511741 O -0.016370 5.821719 35.734294 -0.475812 O 0.313084 7.979994 10.375681 -0.508153 O 2.013559 6.329930 11.338334 -0.446017 O 18.508783 7.770222 13.623231 -0.511740 O -0.016370 6.409946 14.548427 -0.475812 O 0.313084 26.621606 25.358613 -0.508150 O 2.013559 -14.971680 26.306284 -0.446016 O 18.508783 -13.713047 23.916506 -0.511739 O -0.016370 -12.231666 24.631941 -0.475809 O 10.544584 -8.650400 35.734294 -0.508150 O 12.245059 12.984250 0.187287 -0.446016 O 8.277283 15.683175 0.082406 -0.511740 O 10.215130 15.804281 1.723037 -0.475811 O 10.544584 13.646006 27.081650 -0.508152 O 12.245059 15.296070 26.118997 -0.446017 O 8.277283 13.855778 23.834100 -0.511739 O 10.215130 15.216054 22.908904 -0.475812 O 10.544584 -4.995606 12.098718 -0.508150 O 12.245059 36.597680 11.151047 -0.446017 O 8.277283 35.339047 13.540825 -0.511739 O 10.215130 33.857666 12.825390 -0.475809 O 20.149916 8.650400 35.734294 -0.508150 O 18.449441 30.267750 0.187287 -0.446018 O 1.954217 27.568825 0.082406 -0.511740 O 0.016370 27.447719 1.723037 -0.475810 O 20.149916 -13.646006 27.081650 -0.508150 O 18.449441 27.955930 26.118997 -0.446016 O 1.954217 29.396222 23.834100 -0.511739 O 0.016370 28.035946 22.908904 -0.475811 O 20.149916 4.995606 12.098718 -0.508153 O 18.449441 6.654320 11.151047 -0.446017 O 1.954217 7.912953 13.540825 -0.511740 O 0.016370 9.394334 12.825390 -0.475813 O 9.918416 12.975600 1.723037 -0.508149 O 8.217941 -8.641750 37.270044 -0.446016 O 12.185716 -5.942825 37.374925 -0.511739 O 10.247870 -5.821719 35.734294 -0.475809 O 9.918416 35.272006 10.375681 -0.508150 O 8.217941 -6.329930 11.338334 -0.446016 O 12.185716 -7.770222 13.623231 -0.511740 O 10.247870 -6.409946 14.548427 -0.475811 O 9.918416 16.630394 25.358613 -0.508152 O 8.217941 14.971680 26.306284 -0.446017 O 12.185716 13.713047 23.916506 -0.511740 O 10.247870 12.231666 24.631941 -0.475812 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 Cu 19.466452 28.857086 1.025207 0.795432 60.376507 0.88649773E+03 0.23429658E+05 13.594603 10.418371 0.842410 2.172687 0.997194 42.136942 105.210451 0.504736 0.459149 -1.103929 -0.077735 -0.015986 0.093979 0.123005 -0.008456 0.075004 -0.000680 -0.101687 -0.116589 -0.110391 0.038594 0.071797 19.657089 17.507027 -1.322364 7.656496 26.563594 -1.036713 14.900646 0.601758 2 Cu 19.466452 8.085313 11.953758 0.795433 60.378985 0.88653400E+03 0.23430898E+05 13.595073 10.418669 0.842397 2.172684 0.997194 42.137196 105.212332 0.504722 0.459156 -1.103922 -0.077736 0.089383 -0.033147 0.123008 0.069182 -0.030178 0.047596 -0.020420 0.127205 -0.110389 0.038594 0.071795 19.657868 17.507713 7.292304 -2.683044 18.715010 5.568869 22.750883 -0.601766 3 Cu 19.466452 27.935602 24.478366 0.795430 60.376930 0.88650311E+03 0.23429840E+05 13.594677 10.418410 0.842420 2.172689 0.997194 42.137008 105.210773 0.504735 0.459149 -1.103928 -0.077735 -0.073396 -0.060833 0.123006 -0.060726 -0.044826 -0.046921 -0.019248 0.130727 -0.110392 0.038595 0.071797 19.657225 17.507163 -5.969494 -4.973660 16.918520 -4.531805 24.545992 -0.601775 4 Cu 9.234952 -7.231086 36.432124 0.795430 60.376756 0.88650178E+03 0.23429795E+05 13.594647 10.418401 0.842407 2.172686 0.997194 42.136993 105.210690 0.504735 0.459149 -1.103928 -0.077735 0.015986 -0.093979 0.123006 0.008456 -0.075004 -0.000680 -0.101687 -0.116590 -0.110392 0.038594 0.071797 19.657160 17.507089 1.322360 -7.656525 26.563694 -1.036710 14.900697 0.601751 5 Cu 9.234952 13.540687 25.503573 0.795432 60.379166 0.88653696E+03 0.23430996E+05 13.595097 10.418685 0.842399 2.172684 0.997194 42.137263 105.212547 0.504722 0.459156 -1.103922 -0.077735 -0.089383 0.033146 0.123007 -0.069184 0.030179 0.047597 -0.020420 0.127207 -0.110392 0.038596 0.071796 19.657910 17.507747 -7.292310 2.683070 18.715034 5.568873 22.750949 -0.601764 6 Cu 9.234952 -6.309602 12.978965 0.795431 60.376839 0.88650142E+03 0.23429785E+05 13.594669 10.418405 0.842417 2.172689 0.997194 42.136952 105.210625 0.504734 0.459150 -1.103928 -0.077735 0.073396 0.060834 0.123006 0.060725 0.044825 -0.046920 -0.019248 0.130726 -0.110390 0.038594 0.071796 19.657214 17.507153 5.969494 4.973651 16.918514 -4.531806 24.545974 -0.601769 7 Cu 0.996548 7.231086 36.432124 0.795432 60.376784 0.88650047E+03 0.23429753E+05 13.594660 10.418399 0.842416 2.172689 0.997194 42.136935 105.210559 0.504735 0.459150 -1.103928 0.077735 -0.015985 -0.093980 0.123006 0.008457 0.075002 0.000676 -0.101686 -0.116589 -0.110390 0.038593 0.071796 19.657204 17.507143 1.322559 7.656551 26.563759 1.036881 14.900709 -0.601772 8 Cu 0.996548 -13.540687 25.503573 0.795429 60.376849 0.88650326E+03 0.23429844E+05 13.594661 10.418410 0.842412 2.172687 0.997194 42.137021 105.210792 0.504735 0.459149 -1.103928 0.077735 0.089382 0.033145 0.123006 -0.069183 -0.030180 -0.047599 -0.020422 0.127204 -0.110392 0.038595 0.071798 19.657179 17.507110 -7.291938 -2.683067 18.714283 -5.568585 22.750145 0.601761 9 Cu 0.996548 6.309602 12.978965 0.795433 60.378995 0.88653402E+03 0.23430898E+05 13.595072 10.418667 0.842400 2.172685 0.997194 42.137207 105.212348 0.504722 0.459156 -1.103922 0.077735 -0.073397 0.060835 0.123007 0.060727 -0.044825 0.046918 -0.019245 0.130731 -0.110391 0.038595 0.071796 19.657869 17.507708 5.969750 -4.973782 16.919150 4.532024 24.546750 0.601759 10 Cu 11.228048 14.394914 1.025207 0.795430 60.376923 0.88650298E+03 0.23429837E+05 13.594680 10.418413 0.842415 2.172688 0.997194 42.136988 105.210739 0.504734 0.459150 -1.103928 0.077735 0.015985 0.093980 0.123006 -0.008457 -0.075002 0.000676 -0.101686 -0.116588 -0.110389 0.038593 0.071796 19.657232 17.507166 -1.322569 -7.656561 26.563801 1.036886 14.900730 -0.601757 11 Cu 11.228048 35.166687 11.953758 0.795430 60.376664 0.88650052E+03 0.23429752E+05 13.594631 10.418392 0.842410 2.172687 0.997194 42.136978 105.210622 0.504735 0.459149 -1.103928 0.077735 -0.089382 -0.033145 0.123006 0.069182 0.030179 -0.047598 -0.020423 0.127203 -0.110391 0.038594 0.071797 19.657126 17.507061 7.291914 2.683054 18.714234 -5.568568 22.750084 0.601763 12 Cu 11.228048 15.316398 24.478366 0.795432 60.379118 0.88653593E+03 0.23430962E+05 13.595089 10.418677 0.842401 2.172685 0.997194 42.137250 105.212491 0.504722 0.459156 -1.103922 0.077735 0.073397 -0.060835 0.123007 -0.060727 0.044825 0.046918 -0.019245 0.130731 -0.110391 0.038595 0.071796 19.657899 17.507734 -5.969749 4.973807 16.919163 4.532028 24.546801 0.601750 13 H 19.488961 4.020273 34.179815 0.132701 1.127818 0.83408504E+01 0.81539942E+02 1.702309 1.621968 -1.055964 2.393105 0.997713 3.243490 8.637982 0.529713 1.182784 -0.733693 0.035126 0.008058 -0.014285 0.038766 0.003641 -0.008566 0.004177 0.015221 -0.002850 -0.012127 -0.001174 0.013301 1.749535 2.066001 0.325293 -0.077002 1.625975 0.131841 1.556631 -0.000354 14 H 15.302231 3.073055 35.940309 0.124767 1.108338 0.78598328E+01 0.75087088E+02 1.633467 1.537437 -0.830209 2.494504 0.999483 3.090886 7.922345 0.568514 1.127750 -0.748594 -0.034111 -0.007269 0.014194 0.037655 0.008319 -0.009017 0.011176 0.014196 0.001017 -0.020560 0.007310 0.013250 1.679564 2.041331 0.256083 -0.246770 1.477134 0.049049 1.520226 -0.000055 15 H 16.638465 4.690679 36.929183 0.123801 1.143129 0.81028621E+01 0.78300223E+02 1.691934 1.578416 -0.861876 2.476279 0.999325 3.167379 8.267992 0.549725 1.153017 -0.741608 -0.013313 0.021600 0.035500 0.043636 0.000869 -0.013275 0.011251 0.011504 0.014743 -0.017869 -0.001802 0.019671 1.763507 1.546115 0.016035 -0.117937 1.769479 0.493981 1.974925 0.000336 16 H 19.073562 2.448063 32.378117 0.134582 1.075675 0.75136010E+01 0.70851521E+02 1.590170 1.496959 -0.817766 2.506138 0.999703 2.996995 7.588398 0.580767 1.118416 -0.751464 0.034484 0.012708 -0.019145 0.041438 0.010461 -0.011157 0.010446 0.009977 0.001391 -0.021832 0.007659 0.014172 1.613950 1.903301 0.173055 -0.297273 1.379327 0.023517 1.559222 0.000001 17 H 17.465170 0.609853 31.651445 0.139508 1.158534 0.83012959E+01 0.81479940E+02 1.767864 1.643031 -1.065592 2.380934 0.998584 3.298811 8.953947 0.511710 1.219487 -0.724329 0.008634 -0.023570 -0.022641 0.033804 -0.001467 -0.014991 0.008141 -0.003393 -0.009008 -0.017936 0.001125 0.016812 1.877890 1.637101 0.026305 -0.076244 1.854359 0.588810 2.142209 0.000008 18 H 16.112566 -1.874974 30.329201 0.116571 1.190957 0.89126914E+01 0.88287878E+02 1.748670 1.664360 -0.905931 2.448948 0.998820 3.268280 8.665458 0.530514 1.165513 -0.738889 0.019426 -0.028285 0.013375 0.036828 -0.011993 0.005623 0.003217 -0.019029 0.021307 -0.020380 0.008562 0.011819 1.811496 1.481065 -0.237885 0.139031 1.986963 -0.324717 1.966459 -0.000000 19 H 15.631686 -1.911738 28.152930 0.089385 1.194701 0.85700207E+01 0.84153697E+02 1.745244 1.620862 -0.902356 2.432664 0.998485 3.401511 9.010166 0.542592 1.149586 -0.740657 -0.003797 -0.031335 -0.014458 0.034718 -0.002622 0.006233 0.002529 -0.029337 0.012123 -0.018747 0.005380 0.013367 1.857136 1.304444 -0.045244 0.019645 2.017968 0.433791 2.248997 0.000000 20 H 4.728999 33.946332 0.423268 0.115403 1.095421 0.78284181E+01 0.74631506E+02 1.610603 1.526151 -0.808260 2.498259 0.999589 3.110052 7.935143 0.575845 1.115712 -0.751416 0.012376 -0.011660 -0.033547 0.037610 0.009004 -0.012132 0.005563 -0.002874 0.015165 -0.018733 0.005212 0.013520 1.633936 1.465509 0.056151 -0.219154 1.561830 0.263371 1.874468 0.000015 21 H 3.402997 32.274642 0.412031 0.126478 1.119705 0.83398840E+01 0.81447226E+02 1.683660 1.613422 -1.079779 2.376830 0.997507 3.267405 8.669066 0.535825 1.170489 -0.736343 0.015055 -0.012069 -0.032919 0.038158 0.001549 -0.009484 0.005452 0.003091 0.018435 -0.011096 -0.002227 0.013322 1.709927 1.563896 0.114117 -0.163874 1.716505 0.289884 1.849382 -0.000354 22 H 0.615936 31.669114 3.243805 0.126673 1.101910 0.77649754E+01 0.74388307E+02 1.664292 1.554734 -0.837917 2.490386 0.999462 3.141623 8.218611 0.547694 1.167356 -0.737850 -0.035205 -0.025569 0.012213 0.045192 0.009809 -0.013670 -0.000331 0.010121 0.002834 -0.015657 -0.003380 0.019037 1.740165 1.867486 0.493063 -0.131224 1.845836 -0.009031 1.507174 0.000268 23 H 1.387391 33.526788 4.401236 0.120648 1.125703 0.80072856E+01 0.76748477E+02 1.640968 1.544975 -0.774739 2.512838 0.999706 3.103727 7.933375 0.571654 1.117863 -0.751256 -0.016423 0.008670 0.032284 0.037244 0.012901 -0.011165 0.009445 -0.002448 0.008580 -0.022737 0.010883 0.011853 1.666582 1.529406 -0.006342 -0.294694 1.495857 0.232089 1.974483 -0.000063 24 H 5.688714 35.966201 1.299769 0.146636 1.180110 0.85176932E+01 0.83753798E+02 1.772367 1.655610 -1.025476 2.418479 0.998105 3.158751 8.452304 0.516177 1.206772 -0.729609 0.029117 0.019655 -0.023056 0.042020 0.012475 -0.013321 0.003767 0.004007 0.021773 -0.021251 0.003409 0.017842 1.858316 1.941509 0.485579 -0.289030 1.965716 -0.182155 1.667724 0.000008 25 H 14.586026 1.645739 34.127374 0.171601 1.073077 0.77174272E+01 0.74140739E+02 1.671150 1.584961 -0.980496 2.455617 0.998782 3.022011 8.029953 0.522307 1.220664 -0.726496 -0.041655 -0.002730 0.008071 0.042517 0.004524 -0.005950 0.012443 0.028086 -0.008647 -0.022433 0.005160 0.017273 1.717040 2.096644 0.209047 -0.166379 1.540713 0.096623 1.513763 0.000001 26 H 3.069450 35.641811 4.498625 0.152918 1.127795 0.84500991E+01 0.83251797E+02 1.743399 1.669035 -0.977654 2.442704 0.998595 3.187006 8.647033 0.502891 1.236233 -0.722365 -0.015697 0.014515 0.030575 0.037308 0.005388 -0.012032 0.006360 -0.001998 0.001794 -0.016425 0.004582 0.011842 1.771713 1.590836 0.054405 -0.148464 1.714592 0.329698 2.009711 -0.000001 27 H 6.924679 41.100213 2.490913 0.135371 1.124702 0.81198232E+01 0.78614671E+02 1.685775 1.593272 -0.884077 2.477207 0.999216 3.126999 8.207704 0.539615 1.172370 -0.737499 0.032245 0.027710 0.010372 0.043762 0.006918 0.013593 -0.004484 0.005363 -0.026251 -0.019199 0.003204 0.015995 1.735213 1.812764 0.397803 0.109371 1.984087 -0.051995 1.408789 -0.000001 28 H 7.016763 38.855434 3.517243 0.142913 1.121921 0.80880347E+01 0.78659187E+02 1.716133 1.613937 -0.998034 2.425526 0.998350 3.198597 8.566177 0.521481 1.207706 -0.728052 0.036091 -0.009013 0.019163 0.041845 0.006644 0.012291 -0.002304 0.011245 -0.041290 -0.019660 0.000647 0.019012 1.790665 1.919672 -0.177281 0.405188 1.689492 -0.335835 1.762830 -0.000000 29 H 19.488961 5.964451 16.885765 0.132701 1.127858 0.83412379E+01 0.81544842E+02 1.702364 1.622016 -1.055981 2.393096 0.997713 3.243555 8.638271 0.529699 1.182799 -0.733689 0.035125 -0.016399 0.000165 0.038765 -0.009236 0.001130 -0.004767 0.014199 -0.005912 -0.012125 -0.001173 0.013298 1.749594 2.066077 -0.229346 -0.243226 1.459831 -0.035895 1.722873 0.000355 30 H 15.302231 7.962693 16.825833 0.124766 1.108336 0.78598169E+01 0.75086876E+02 1.633464 1.537435 -0.830204 2.494506 0.999483 3.090880 7.922319 0.568515 1.127748 -0.748595 -0.034112 0.015927 -0.000801 0.037655 -0.011968 -0.002696 -0.008881 0.018169 0.012937 -0.020560 0.007310 0.013250 1.679561 2.041328 -0.341749 -0.098390 1.466972 -0.043183 1.530383 0.000053 31 H 16.638465 8.010270 14.930492 0.123795 1.143160 0.81031225E+01 0.78303404E+02 1.691970 1.578446 -0.861905 2.476264 0.999325 3.167409 8.268118 0.549717 1.153024 -0.741607 -0.013311 0.019951 -0.036457 0.043639 -0.011934 0.005885 -0.011305 0.011414 0.014455 -0.017873 -0.001799 0.019672 1.763545 1.546145 -0.110158 0.045084 1.495792 -0.335964 2.248698 -0.000336 32 H 19.073562 5.190240 19.148188 0.134582 1.075683 0.75136710E+01 0.70852353E+02 1.590178 1.496967 -0.817769 2.506136 0.999703 2.997006 7.588437 0.580765 1.118416 -0.751464 0.034483 -0.022934 -0.001433 0.041438 -0.014892 -0.003480 -0.007685 0.014761 0.015742 -0.021831 0.007659 0.014172 1.613959 1.903313 -0.343977 -0.001233 1.493889 -0.089656 1.444674 0.000001 33 H 17.465170 5.480028 21.103460 0.139508 1.158533 0.83012856E+01 0.81479755E+02 1.767857 1.643025 -1.065595 2.380933 0.998584 3.298812 8.953924 0.511714 1.219479 -0.724330 0.008634 -0.007823 0.031733 0.033804 -0.012249 0.008766 -0.001386 0.008308 0.026096 -0.017936 0.001125 0.016811 1.877881 1.637094 -0.079182 0.015341 1.560316 -0.419045 2.436233 -0.000008 34 H 16.112566 5.577345 23.916506 0.116571 1.190946 0.89125771E+01 0.88286361E+02 1.748648 1.664341 -0.905931 2.448948 0.998820 3.268274 8.665391 0.530522 1.165501 -0.738891 0.019426 0.025726 0.017808 0.036828 0.010866 0.007575 -0.002102 -0.017097 0.027104 -0.020380 0.008562 0.011819 1.811472 1.481049 0.239342 0.136496 2.252766 0.171234 1.700602 0.000000 35 H 15.631686 3.711022 25.036480 0.089385 1.194694 0.85699659E+01 0.84152984E+02 1.745234 1.620854 -0.902357 2.432664 0.998485 3.401502 9.010119 0.542595 1.149582 -0.740658 -0.003797 0.003147 0.034366 0.034718 0.006709 -0.000846 0.002463 -0.020692 0.038059 -0.018747 0.005380 0.013367 1.857125 1.304438 0.039635 0.029360 1.815555 -0.316930 2.451382 -0.000000 36 H 4.728999 5.019395 7.847311 0.115402 1.095444 0.78286266E+01 0.74634044E+02 1.610632 1.526176 -0.808262 2.498257 0.999589 3.110077 7.935255 0.575837 1.115719 -0.751414 0.012376 -0.023222 0.026871 0.037610 -0.015009 -0.001732 -0.005442 -0.002665 0.015790 -0.018733 0.005213 0.013520 1.633965 1.465533 -0.217874 0.060951 1.568250 -0.267071 1.868114 -0.000014 37 H 3.402997 5.845508 9.300655 0.126479 1.119681 0.83396263E+01 0.81443844E+02 1.683614 1.613379 -1.079776 2.376831 0.997507 3.267358 8.668813 0.535842 1.170463 -0.736349 0.015055 -0.022475 0.026911 0.038157 -0.008986 0.003400 -0.007386 -0.000260 0.008381 -0.011094 -0.002227 0.013321 1.709879 1.563853 -0.198971 -0.016885 1.565076 -0.202475 2.000709 0.000355 38 H 0.615936 8.600660 8.409171 0.126672 1.101983 0.77656239E+01 0.74396360E+02 1.664395 1.554822 -0.837936 2.490377 0.999462 3.141714 8.219054 0.547664 1.167391 -0.737841 -0.035204 0.023360 0.016037 0.045191 -0.016741 -0.001659 -0.002640 0.004975 -0.012597 -0.015655 -0.003379 0.019034 1.740279 1.867612 -0.360213 -0.361435 1.599756 0.151178 1.753469 -0.000266 39 H 1.387391 8.674189 6.221663 0.120648 1.125743 0.80076627E+01 0.76753230E+02 1.641035 1.545034 -0.774743 2.512837 0.999706 3.103748 7.933567 0.571628 1.117896 -0.751248 -0.016423 0.023623 -0.023650 0.037244 -0.016120 -0.005590 -0.006050 0.003433 0.026222 -0.022736 0.010884 0.011853 1.666652 1.529466 -0.252058 0.152848 1.653900 -0.323318 1.816589 0.000064 40 H 5.688714 4.768533 5.659803 0.146636 1.180138 0.85179634E+01 0.83757292E+02 1.772413 1.655650 -1.025474 2.418480 0.998105 3.158780 8.452481 0.516163 1.206793 -0.729604 0.029117 -0.029794 -0.005494 0.042020 -0.017774 -0.004143 -0.007465 -0.002398 0.002557 -0.021251 0.003409 0.017842 1.858367 1.941564 -0.493118 -0.276020 1.900025 0.220120 1.733512 -0.000009 41 H 14.586026 7.106304 18.968392 0.171600 1.073069 0.77173433E+01 0.74139693E+02 1.671138 1.584950 -0.980497 2.455616 0.998782 3.021998 8.029892 0.522310 1.220659 -0.726497 -0.041655 0.008355 -0.001672 0.042517 -0.007415 -0.000942 -0.010430 0.031572 0.001811 -0.022434 0.005160 0.017274 1.717027 2.096625 -0.248609 -0.097849 1.436813 -0.036641 1.617642 -0.000001 42 H 3.069450 7.701019 4.341305 0.152918 1.127804 0.84501980E+01 0.83253120E+02 1.743420 1.669054 -0.977653 2.442704 0.998595 3.187011 8.647100 0.502883 1.236247 -0.722362 -0.015697 0.019221 -0.027857 0.037308 -0.013113 0.001350 -0.003136 0.003587 0.018547 -0.016425 0.004582 0.011842 1.771734 1.590855 -0.155780 0.027115 1.650423 -0.292645 2.073925 0.000001 43 H 6.924679 3.233087 0.618046 0.135372 1.124704 0.81198507E+01 0.78615041E+02 1.685781 1.593278 -0.884076 2.477208 0.999216 3.127004 8.207735 0.539613 1.172374 -0.737498 0.032245 -0.004872 -0.029184 0.043763 0.008313 -0.012788 0.006764 0.009313 -0.014401 -0.019199 0.003204 0.015995 1.735219 1.812770 -0.104184 -0.399194 1.597648 0.275110 1.795239 -0.000001 44 H 7.016763 5.244305 2.048916 0.142913 1.121925 0.80880749E+01 0.78659727E+02 1.716143 1.613945 -0.998034 2.425526 0.998350 3.198602 8.566217 0.521477 1.207713 -0.728050 0.036091 0.021102 -0.001776 0.041845 0.007322 -0.011899 0.007657 0.020516 -0.013475 -0.019660 0.000647 0.019012 1.790674 1.919683 0.439547 -0.049065 2.035349 0.136162 1.416991 -0.000000 45 H 19.488961 -9.984724 23.849083 0.132701 1.127796 0.83406310E+01 0.81537074E+02 1.702270 1.621932 -1.055965 2.393104 0.997713 3.243454 8.637783 0.529727 1.182763 -0.733698 0.035126 0.008342 0.014120 0.038766 0.005597 0.007435 0.000590 0.006965 -0.027621 -0.012126 -0.001173 0.013300 1.749494 2.065950 -0.095954 0.320203 1.688101 -0.095942 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1.664281 1.554725 -0.837922 2.490383 0.999462 3.141616 8.218565 0.547698 1.167350 -0.737851 -0.035205 0.002208 -0.028249 0.045191 0.006933 0.015329 0.002970 0.005550 -0.010881 -0.015656 -0.003380 0.019036 1.740153 1.867473 -0.132886 0.492612 1.584007 -0.142127 1.768979 -0.000268 55 H 1.387391 22.677024 26.834432 0.120648 1.125687 0.80071372E+01 0.76746613E+02 1.640943 1.544953 -0.774738 2.512838 0.999706 3.103707 7.933272 0.571662 1.117853 -0.751259 -0.016423 -0.032293 -0.008634 0.037244 0.003219 0.016755 -0.003395 -0.012928 -0.022858 -0.022737 0.010884 0.011853 1.666557 1.529385 0.258378 0.141852 2.055787 0.091205 1.414499 0.000062 56 H 5.688714 24.143266 30.497759 0.146635 1.180124 0.85178299E+01 0.83755551E+02 1.772389 1.655629 -1.025475 2.418480 0.998105 3.158768 8.452394 0.516170 1.206781 -0.729607 0.029117 0.010140 0.028549 0.042020 0.005298 0.017464 0.003698 -0.008922 -0.017016 -0.021251 0.003409 0.017842 1.858340 1.941535 0.007518 0.565050 1.584489 -0.037957 2.048996 -0.000009 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1.740162 1.867482 -0.493062 0.131223 1.845833 -0.009031 1.507172 0.000269 71 H 11.618891 -11.900788 33.056095 0.120648 1.125700 0.80072656E+01 0.76748222E+02 1.640964 1.544971 -0.774740 2.512838 0.999706 3.103726 7.933364 0.571655 1.117861 -0.751257 -0.016423 -0.008670 -0.032283 0.037244 -0.012901 0.011165 0.009445 -0.002448 0.008580 -0.022737 0.010883 0.011853 1.666578 1.529403 0.006342 0.294692 1.495854 0.232088 1.974478 -0.000062 72 H 15.920214 -14.340201 36.157562 0.146635 1.180117 0.85177576E+01 0.83754633E+02 1.772379 1.655620 -1.025477 2.418479 0.998105 3.158756 8.452342 0.516173 1.206778 -0.729607 0.029117 -0.019655 0.023056 0.042020 -0.012475 0.013321 0.003767 0.004007 0.021773 -0.021251 0.003409 0.017842 1.858330 1.941524 -0.485585 0.289033 1.965730 -0.182157 1.667735 0.000008 73 H 4.354526 19.980261 3.329957 0.171600 1.073079 0.77174451E+01 0.74140961E+02 1.671153 1.584964 -0.980498 2.455616 0.998782 3.022014 8.029966 0.522306 1.220665 -0.726495 -0.041655 0.002730 -0.008071 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13.538321 19.474213 34.966418 0.135372 1.124696 0.81197662E+01 0.78613974E+02 1.685768 1.593266 -0.884077 2.477207 0.999216 3.126991 8.207673 0.539617 1.172369 -0.737500 -0.032245 0.027710 -0.010372 0.043763 -0.006918 0.013593 0.004484 0.005363 -0.026252 -0.019199 0.003204 0.015995 1.735205 1.812756 -0.397800 0.109370 1.984077 0.051995 1.408784 -0.000001 124 H 13.446237 17.229434 33.940088 0.142913 1.121911 0.80879413E+01 0.78657982E+02 1.716116 1.613922 -0.998031 2.425527 0.998350 3.198586 8.566107 0.521487 1.207697 -0.728054 -0.036092 -0.009013 -0.019163 0.041846 -0.006644 0.012291 0.002304 0.011246 -0.041290 -0.019660 0.000647 0.019013 1.790646 1.919651 0.177278 0.405181 1.689475 0.335830 1.762811 -0.000000 125 H 0.974039 27.590451 20.571566 0.132701 1.127819 0.83408637E+01 0.81540118E+02 1.702312 1.621970 -1.055965 2.393105 0.997713 3.243490 8.637989 0.529712 1.182785 -0.733693 -0.035126 -0.016400 -0.000165 0.038766 0.009239 0.001130 0.004767 0.014200 -0.005914 -0.012127 -0.001174 0.013301 1.749538 2.066005 0.229334 -0.243212 1.459792 0.035894 1.722819 -0.000355 126 H 5.160769 29.588693 20.631498 0.124765 1.108343 0.78598805E+01 0.75087674E+02 1.633474 1.537444 -0.830202 2.494507 0.999483 3.090892 7.922373 0.568512 1.127753 -0.748594 0.034112 0.015927 0.000802 0.037655 0.011968 -0.002696 0.008881 0.018169 0.012937 -0.020560 0.007310 0.013250 1.679571 2.041341 0.341752 -0.098391 1.466981 0.043184 1.530393 -0.000057 127 H 3.824535 29.636270 22.526839 0.123796 1.143166 0.81031845E+01 0.78304152E+02 1.691974 1.578450 -0.861902 2.476267 0.999325 3.167429 8.268178 0.549718 1.153021 -0.741607 0.013311 0.019951 0.036457 0.043639 0.011934 0.005885 0.011306 0.011414 0.014455 -0.017874 -0.001799 0.019673 1.763550 1.546149 0.110158 0.045083 1.495796 0.335965 2.248706 0.000335 128 H 1.389438 26.816240 18.309143 0.134582 1.075677 0.75136152E+01 0.70851704E+02 1.590174 1.496963 -0.817765 2.506139 0.999703 2.996993 7.588401 0.580765 1.118418 -0.751464 -0.034484 -0.022934 0.001433 0.041438 0.014892 -0.003481 0.007684 0.014760 0.015742 -0.021832 0.007659 0.014172 1.613954 1.903307 0.343976 -0.001233 1.493886 0.089656 1.444670 -0.000001 129 H 2.997829 27.106028 16.353871 0.139508 1.158535 0.83013111E+01 0.81480146E+02 1.767868 1.643035 -1.065591 2.380935 0.998584 3.298811 8.953957 0.511709 1.219489 -0.724328 -0.008634 -0.007823 -0.031733 0.033804 0.012249 0.008766 0.001386 0.008308 0.026096 -0.017936 0.001125 0.016812 1.877894 1.637104 0.079183 0.015342 1.560326 0.419050 2.436252 0.000007 130 H 4.350434 27.203345 13.540825 0.116571 1.190963 0.89127494E+01 0.88288653E+02 1.748682 1.664371 -0.905929 2.448949 0.998820 3.268283 8.665494 0.530510 1.165520 -0.738887 -0.019426 0.025726 -0.017808 0.036828 -0.010866 0.007575 0.002102 -0.017097 0.027103 -0.020380 0.008562 0.011818 1.811508 1.481074 -0.239349 0.136500 2.252816 -0.171238 1.700634 -0.000001 131 H 4.831314 25.337022 12.420851 0.089385 1.194704 0.85700526E+01 0.84154138E+02 1.745252 1.620869 -0.902356 2.432665 0.998485 3.401515 9.010201 0.542589 1.149591 -0.740656 0.003797 0.003147 -0.034366 0.034718 -0.006709 -0.000846 -0.002463 -0.020692 0.038058 -0.018747 0.005380 0.013367 1.857145 1.304449 -0.039636 0.029360 1.815575 0.316936 2.451412 0.000000 132 H 15.734001 -16.606605 29.610020 0.115403 1.095422 0.78284195E+01 0.74631526E+02 1.610604 1.526151 -0.808260 2.498259 0.999589 3.110052 7.935145 0.575845 1.115712 -0.751416 -0.012376 -0.023222 -0.026871 0.037610 0.015009 -0.001732 0.005443 -0.002666 0.015790 -0.018733 0.005212 0.013520 1.633936 1.465509 0.217868 0.060949 1.568223 0.267062 1.868077 0.000014 133 H 17.060003 -15.780492 28.156676 0.126478 1.119705 0.83398816E+01 0.81447200E+02 1.683660 1.613422 -1.079778 2.376830 0.997507 3.267405 8.669067 0.535824 1.170489 -0.736343 -0.015055 -0.022475 -0.026912 0.038158 0.008988 0.003400 0.007386 -0.000260 0.008384 -0.011096 -0.002227 0.013322 1.709928 1.563896 0.198978 -0.016891 1.565116 0.202479 2.000771 -0.000354 134 H 19.847064 -13.025340 29.048160 0.126672 1.101921 0.77650733E+01 0.74389564E+02 1.664313 1.554752 -0.837917 2.490387 0.999462 3.141633 8.218685 0.547686 1.167368 -0.737847 0.035205 0.023361 -0.016037 0.045192 0.016743 -0.001660 0.002639 0.004976 -0.012600 -0.015657 -0.003380 0.019037 1.740188 1.867511 0.360182 -0.361402 1.599679 -0.151164 1.753373 0.000267 135 H 19.075609 -12.951811 31.235668 0.120648 1.125712 0.80073721E+01 0.76749567E+02 1.640983 1.544988 -0.774738 2.512839 0.999706 3.103733 7.933422 0.571648 1.117871 -0.751254 0.016423 0.023624 0.023650 0.037244 0.016120 -0.005590 0.006050 0.003432 0.026221 -0.022736 0.010883 0.011853 1.666597 1.529420 0.252045 0.152841 1.653847 0.323300 1.816526 -0.000063 136 H 14.774286 -16.857467 31.797528 0.146635 1.180108 0.85176753E+01 0.83753572E+02 1.772365 1.655608 -1.025477 2.418479 0.998105 3.158750 8.452297 0.516177 1.206771 -0.729609 -0.029117 -0.029794 0.005494 0.042020 0.017774 -0.004143 0.007465 -0.002399 0.002556 -0.021251 0.003409 0.017842 1.858314 1.941507 0.493096 -0.276008 1.899970 -0.220111 1.733464 0.000008 137 H 5.876974 28.732304 18.488939 0.171600 1.073078 0.77174313E+01 0.74140789E+02 1.671151 1.584962 -0.980496 2.455617 0.998782 3.022011 8.029954 0.522307 1.220664 -0.726496 0.041655 0.008355 0.001672 0.042517 0.007415 -0.000942 0.010430 0.031572 0.001811 -0.022433 0.005160 0.017273 1.717041 2.096645 0.248613 -0.097850 1.436824 0.036642 1.617655 -0.000001 138 H 17.393550 -13.924981 33.116026 0.152918 1.127796 0.84501120E+01 0.83251981E+02 1.743403 1.669038 -0.977653 2.442704 0.998595 3.187007 8.647047 0.502890 1.236236 -0.722365 0.015697 0.019221 0.027857 0.037308 0.013114 0.001350 0.003136 0.003587 0.018547 -0.016425 0.004582 0.011842 1.771717 1.590839 0.155777 0.027115 1.650408 0.292641 2.073903 -0.000001 139 H 13.538321 -18.392913 36.839285 0.135371 1.124702 0.81198279E+01 0.78614737E+02 1.685777 1.593274 -0.884077 2.477208 0.999216 3.126999 8.207708 0.539615 1.172371 -0.737499 -0.032245 -0.004872 0.029184 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2.997829 15.536118 15.297574 0.139508 1.158540 0.83013590E+01 0.81480751E+02 1.767874 1.643040 -1.065593 2.380934 0.998584 3.298821 8.953998 0.511707 1.219491 -0.724328 -0.008634 0.031393 0.009091 0.033804 -0.013716 0.006225 0.006756 -0.005794 -0.016208 -0.017936 0.001125 0.016811 1.877901 1.637110 -0.052877 0.060904 2.580188 0.169763 1.416404 0.000008 146 H 4.350434 17.923629 16.788376 0.116571 1.190955 0.89126677E+01 0.88287536E+02 1.748663 1.664354 -0.905932 2.448948 0.998820 3.268282 8.665443 0.530517 1.165507 -0.738890 -0.019426 0.002560 0.031183 0.036828 -0.001127 -0.013198 0.001116 -0.022670 0.010386 -0.020380 0.008562 0.011819 1.811487 1.481060 0.001462 -0.275527 1.690364 -0.153479 2.263039 -0.000001 147 H 4.831314 19.826717 15.732079 0.089385 1.194697 0.85699883E+01 0.84153295E+02 1.745240 1.620859 -0.902356 2.432664 0.998485 3.401506 9.010147 0.542593 1.149586 -0.740657 0.003797 0.028189 0.019908 0.034718 0.004087 -0.005387 0.004991 -0.025072 0.024920 -0.018747 0.005380 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0.10402588E+05 10.342719 7.058318 0.024330 1.973291 0.999604 29.929457 86.882312 0.610581 0.424451 -1.056836 -0.001821 -0.004674 -0.005497 0.007442 0.014906 0.030745 -0.013638 -0.015844 -0.039206 -0.045243 0.019606 0.025636 14.892648 14.026638 -3.903024 -9.887453 8.098175 2.885455 22.553130 -0.000806 258 C 1.933753 7.214434 9.072166 -0.009976 40.945812 0.43843472E+03 0.10250986E+05 10.362346 6.922508 0.042139 2.013177 0.999465 27.319524 76.399086 0.639134 0.409877 -1.076590 -0.011440 0.010065 -0.035590 0.038715 -0.015857 -0.008485 0.000908 0.015407 -0.038749 -0.016821 -0.008810 0.025631 15.428937 13.343308 -3.127035 -9.590792 8.004005 1.259104 24.939496 -0.000430 259 C 1.330095 8.064335 8.146969 -0.088145 34.553838 0.41822957E+03 0.97529441E+04 9.334742 6.881378 -0.033309 1.961885 0.999586 29.072328 83.663257 0.618611 0.424588 -1.057400 0.009811 -0.019771 0.008774 0.023751 -0.014992 -0.011562 0.007099 0.014748 -0.048046 -0.020121 -0.008699 0.028820 11.839383 9.610224 -2.045269 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20.507936 7.517686 -0.204845 41.369104 0.47931403E+03 0.11547791E+05 10.440820 7.287451 0.074371 1.976697 0.999855 31.028152 90.320744 0.611878 0.415492 -1.064716 0.007013 0.002505 0.034847 0.035634 0.023803 0.015615 0.028994 -0.054099 -0.013818 -0.034939 -0.021041 0.055980 15.129069 6.158336 1.146252 0.265797 10.006016 -1.456186 29.222855 -0.000003 382 C 4.884518 20.540375 8.877387 -0.122472 40.864295 0.43438270E+03 0.10255062E+05 10.483805 7.019448 -0.085570 1.932833 0.999647 30.160423 88.142134 0.609924 0.425368 -1.053924 0.012241 0.023669 -0.038625 0.046925 0.010268 0.002336 -0.037209 -0.041697 -0.056885 -0.040622 -0.010707 0.051329 15.667564 5.733666 0.684398 1.304459 10.438542 1.399017 30.830484 0.000001 383 C 19.040821 8.948839 36.505915 0.492765 29.167341 0.35389281E+03 0.79317127E+04 8.734088 6.602642 0.009129 2.023197 0.999853 24.555697 69.753626 0.591583 0.461950 -1.033171 0.024118 -0.049308 0.026331 0.060879 0.080715 0.018644 0.076025 0.014670 -0.004912 -0.104053 -0.015634 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0.11559886E+05 9.893484 7.311483 0.067708 1.980974 0.999739 30.418668 88.042909 0.609788 0.417357 -1.065211 -0.008022 -0.016301 -0.013365 0.022554 -0.017592 0.027799 0.010184 0.013892 -0.081488 -0.045421 0.007208 0.038212 12.808339 9.264542 -0.186160 2.570209 18.477070 6.948577 10.683404 -0.000000 398 C 14.166535 17.530036 34.438270 -0.197740 39.825280 0.49817818E+03 0.12119181E+05 10.199935 7.463184 -0.043711 1.941269 0.999675 31.214904 91.318652 0.600513 0.419271 -1.062263 -0.018279 0.024499 0.000722 0.030575 -0.008350 0.025486 0.015956 0.029080 -0.063044 -0.041061 0.004656 0.036404 13.351823 10.144383 -1.655810 1.871609 19.347963 7.087133 10.563123 -0.000006 399 C 2.265254 28.617686 21.736489 0.016136 41.127503 0.42806059E+03 0.99424189E+04 10.365356 6.825859 0.046467 2.017029 0.999402 27.022985 75.165133 0.646069 0.408170 -1.078394 0.044091 0.030596 0.000332 0.053668 -0.006906 0.007954 0.022969 -0.015752 0.074222 -0.028797 -0.008790 0.037587 16.007949 15.700091 0.710500 -10.293973 6.975454 2.493271 25.348303 0.000605 400 C 1.813022 27.990532 20.582803 -0.170057 40.014257 0.44201991E+03 0.10459440E+05 10.355308 7.081834 0.034888 1.977876 0.999599 29.990127 87.159117 0.608357 0.425482 -1.056019 0.007532 0.000225 -0.019131 0.020561 0.002038 0.007802 -0.014639 0.000202 -0.147145 -0.052695 0.025317 0.027379 15.280244 12.497495 -0.199397 -8.526364 7.081414 3.845535 26.261822 0.000512 401 C 2.613125 27.962418 19.447846 0.092806 35.301591 0.36215069E+03 0.81232005E+04 9.485093 6.394035 -0.214904 1.953458 0.999212 25.819309 72.188675 0.645025 0.423343 -1.061231 0.000174 0.005244 0.023298 0.023881 -0.000393 -0.009189 0.006314 -0.001675 0.029467 -0.010966 -0.004877 0.015843 13.804482 11.615390 0.427200 -6.829278 6.856473 3.956012 22.941583 0.000488 402 C 3.867507 28.561458 19.466575 0.096415 37.698828 0.42136158E+03 0.97879312E+04 9.935118 6.906756 -0.201090 1.942343 0.999086 26.678058 75.199783 0.621077 0.424546 -1.063518 -0.006547 -0.010155 -0.010947 0.016304 -0.005926 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4.884518 25.293770 13.349793 -0.122472 40.864243 0.43438235E+03 0.10255046E+05 10.483769 7.019426 -0.085565 1.932835 0.999647 30.160437 88.141990 0.609928 0.425366 -1.053926 0.012241 0.021616 0.039811 0.046926 -0.007157 0.007724 -0.002739 0.027495 0.150691 -0.040622 -0.010707 0.051328 15.667506 5.733648 -1.471899 -0.059531 26.943970 8.130434 14.324900 -0.000001 409 C 19.040821 -14.463469 26.954295 0.492764 29.167538 0.35389490E+03 0.79317749E+04 8.734138 6.602667 0.009114 2.023191 0.999853 24.555801 69.754095 0.591581 0.461951 -1.033170 0.024117 0.001852 -0.055868 0.060879 -0.056503 0.060580 -0.035897 -0.054824 -0.213409 -0.104052 -0.015632 0.119685 11.765156 9.299387 1.172923 -5.169800 6.579078 0.431367 19.417002 0.001489 410 C 16.026622 -16.072443 30.310472 -0.124976 36.551228 0.41325365E+03 0.95878692E+04 9.587411 6.757349 0.114667 2.002842 0.999727 29.208898 83.266437 0.637138 0.414350 -1.066118 0.002987 0.003347 0.012592 0.013367 0.005278 0.011634 0.018879 -0.013943 0.027735 -0.017775 -0.010996 0.028771 12.641076 11.911684 4.214116 -6.888314 8.447245 -2.316159 17.564299 0.000089 411 C 16.000020 -15.293907 32.535438 0.206242 37.303522 0.43414193E+03 0.10190280E+05 9.959889 7.076209 -0.187467 1.939009 0.999395 26.856414 76.830159 0.603324 0.432515 -1.055484 -0.020458 -0.005387 0.032417 0.038709 -0.009218 -0.032479 -0.003889 -0.003726 0.166920 -0.045686 -0.020916 0.066602 13.783500 12.181186 3.327328 -7.713137 9.277800 -1.344496 19.891515 -0.000042 412 C 17.002707 -15.168476 30.085728 0.085918 34.805377 0.36777346E+03 0.82885165E+04 9.424348 6.461319 -0.256594 1.937763 0.999197 26.007117 73.098115 0.638435 0.425690 -1.058824 -0.003320 -0.004802 -0.000428 0.005854 -0.004635 -0.019256 -0.014921 0.014706 0.014332 -0.026544 0.000715 0.025829 13.163868 12.252393 4.235652 -7.474959 8.277393 -1.928057 18.961820 0.000426 413 C 17.463124 -15.216054 28.774722 -0.159027 40.007632 0.44016975E+03 0.10403036E+05 10.343011 7.058480 0.024297 1.973280 0.999604 29.929979 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30.617622 -0.167782 36.839195 0.42824315E+03 0.10014195E+05 9.563574 6.858839 0.186109 2.022150 0.999819 29.665971 84.617341 0.635826 0.411948 -1.068771 -0.001610 -0.006290 -0.010036 0.011953 0.028401 0.005751 0.028071 -0.006649 0.072728 -0.044250 -0.002591 0.046842 12.139771 11.396329 3.454911 -5.783661 8.039050 -0.781915 16.983935 -0.000265 417 C 17.606365 -14.325062 31.007179 0.105159 37.708754 0.40813355E+03 0.93995092E+04 9.909424 6.786902 -0.118476 1.974938 0.999255 26.283580 73.620478 0.628393 0.423226 -1.065008 0.003384 0.004872 0.018081 0.019029 0.015180 -0.013719 0.005079 0.006254 0.085350 -0.032406 -0.000339 0.032745 13.794006 13.342814 4.374011 -8.354160 8.391079 -2.325336 19.648125 -0.000021 418 C 1.262567 28.541995 22.878938 0.482873 33.255806 0.37812159E+03 0.85919581E+04 9.515120 6.801698 0.035239 2.030093 0.999867 24.702446 70.006349 0.587504 0.458812 -1.037855 -0.048888 0.003561 0.043047 0.065236 -0.037243 0.067922 -0.031172 -0.092580 -0.130467 -0.102603 -0.000060 0.102663 13.994112 15.308065 0.552816 -9.659571 6.472463 0.788668 20.201807 -0.000925 419 C 15.435241 -16.232476 31.591513 -0.201435 37.989892 0.48767122E+03 0.11782006E+05 9.806617 7.339107 0.111280 1.990850 0.999806 30.866756 89.528695 0.612101 0.414181 -1.067186 -0.002200 -0.015819 -0.005829 0.017002 0.025808 -0.009530 0.009588 0.003057 -0.005223 -0.031186 0.004457 0.026729 12.398831 10.143477 3.141126 -5.513270 8.741844 -0.983447 18.311171 0.000062 420 C 4.986833 28.466304 18.432753 -0.261939 41.598407 0.52203551E+03 0.12786084E+05 10.380058 7.566956 0.196734 2.015745 0.999760 31.281641 90.365832 0.607988 0.411314 -1.072611 0.033999 0.014230 0.014268 0.039522 0.010150 -0.005217 0.017449 0.036903 0.061481 -0.037061 0.010783 0.026277 14.166093 12.869844 0.886979 -5.654855 7.498176 3.701511 22.130260 0.000186 421 C 4.293137 27.858613 17.365219 0.235375 30.881149 0.32253526E+03 0.70768159E+04 8.864958 6.149427 -0.100987 1.985568 0.999461 25.259723 71.444164 0.634924 0.439667 -1.044001 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0.49817705E+03 0.12119149E+05 10.199929 7.463178 -0.043712 1.941269 0.999675 31.214874 91.318610 0.600513 0.419271 -1.062263 -0.018279 -0.012875 0.020856 0.030575 -0.017897 -0.019974 -0.015331 0.027998 -0.066286 -0.041060 0.004656 0.036404 13.351819 10.144391 -0.792965 -2.369779 18.896962 -7.347503 11.014105 0.000005 425 C 2.265254 10.118805 13.915398 0.016137 41.127133 0.42805637E+03 0.99422875E+04 10.365271 6.825808 0.046486 2.017036 0.999402 27.022833 75.164371 0.646074 0.408168 -1.078397 0.044090 -0.015586 0.026333 0.053668 -0.003435 -0.009959 0.001174 -0.057570 -0.051230 -0.028799 -0.008788 0.037586 16.007807 15.700002 8.559511 5.762261 22.914076 6.708956 9.409343 0.000606 426 C 1.813022 11.431504 13.949110 -0.170056 40.013972 0.44201660E+03 0.10459335E+05 10.355208 7.081769 0.034900 1.977880 0.999599 29.990115 87.158781 0.608365 0.425477 -1.056023 0.007531 0.016455 0.009762 0.020562 -0.007774 -0.002142 -0.024495 0.067985 0.056203 -0.052696 0.025320 0.027376 15.280085 12.497430 7.483669 4.090486 24.796722 6.382509 8.546104 0.000514 427 C 2.613125 12.428462 14.492241 0.092806 35.301495 0.36214970E+03 0.81231674E+04 9.485059 6.394015 -0.214898 1.953461 0.999212 25.819254 72.188327 0.645028 0.423341 -1.061232 0.000174 -0.022799 -0.007108 0.023882 0.008154 0.004253 0.002860 -0.017565 -0.018206 -0.010966 -0.004877 0.015843 13.804431 11.615389 5.700722 3.784614 22.346179 4.987030 7.451725 0.000490 428 C 3.867507 12.112723 15.001661 0.096416 37.698711 0.42136015E+03 0.97878862E+04 9.935090 6.906737 -0.201087 1.942344 0.999086 26.677999 75.199486 0.621079 0.424545 -1.063519 -0.006547 0.014558 -0.003321 0.016304 0.010141 -0.000988 0.014271 -0.046911 -0.056194 -0.023891 -0.014374 0.038265 14.238906 12.638799 5.590320 3.995466 22.436141 4.810634 7.641779 -0.000110 429 C 4.319739 10.800024 14.967949 -0.164944 37.157362 0.42986377E+03 0.10068362E+05 9.663486 6.884952 0.141631 2.008236 0.999788 29.699441 84.967917 0.632377 0.413525 -1.067032 -0.000678 -0.003101 -0.006253 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-0.068551 1.942509 0.999602 30.508208 89.765581 0.602004 0.434183 -1.045167 -0.052237 -0.019518 -0.031016 0.063809 0.004130 -0.011266 0.010481 -0.063281 0.054352 -0.043336 0.012042 0.031293 12.916299 13.657593 5.205675 4.309889 17.463539 3.882353 7.627765 0.000110 433 C 4.722860 17.882539 15.938094 -0.204845 41.369188 0.47931532E+03 0.11547826E+05 10.440827 7.287458 0.074371 1.976696 0.999855 31.028167 90.320722 0.611878 0.415491 -1.064717 0.007014 0.028926 -0.019593 0.035634 0.001621 -0.028421 0.000208 -0.003521 0.137918 -0.034940 -0.021041 0.055981 15.129085 6.158340 -0.342936 -1.125575 25.679795 -7.593047 13.549120 0.000003 434 C 4.884518 19.043856 15.230151 -0.122472 40.864297 0.43438340E+03 0.10255076E+05 10.483778 7.019436 -0.085568 1.932834 0.999647 30.160463 88.142073 0.609927 0.425366 -1.053926 0.012241 -0.045285 -0.001186 0.046925 -0.003111 -0.010060 0.039948 -0.036953 -0.042651 -0.040622 -0.010707 0.051329 15.667517 5.733653 0.787495 -1.244930 24.520846 -9.529440 16.748051 -0.000002 435 C 19.040821 5.514630 11.454452 0.492765 29.167178 0.35389156E+03 0.79316754E+04 8.734031 6.602614 0.009114 2.023192 0.999853 24.555715 69.753578 0.591587 0.461948 -1.033173 0.024117 0.047457 0.029538 0.060880 -0.024212 -0.079223 -0.040124 0.076851 0.181625 -0.104052 -0.015634 0.119686 11.764953 9.299223 3.890600 3.600597 16.580812 5.343163 9.414824 0.001490 436 C 16.026622 3.412583 8.382951 -0.124976 36.551123 0.41325292E+03 0.95878454E+04 9.587369 6.757326 0.114664 2.002841 0.999727 29.208937 83.266445 0.637141 0.414348 -1.066119 0.002987 -0.012578 -0.003398 0.013367 -0.012713 -0.001246 -0.006453 -0.035464 -0.036836 -0.017774 -0.010997 0.028771 12.640989 11.911590 3.858322 7.093617 13.279117 5.105808 12.732259 0.000092 437 C 16.000020 1.096438 7.944700 0.206242 37.303433 0.43414112E+03 0.10190256E+05 9.959871 7.076202 -0.187466 1.939010 0.999395 26.856391 76.830070 0.603325 0.432515 -1.055484 -0.020458 -0.025380 -0.020874 0.038710 0.032736 0.008257 0.037277 -0.061557 -0.006572 -0.045686 -0.020917 0.066603 13.783441 12.181142 5.016033 6.738096 16.073624 5.268059 13.095556 -0.000039 438 C 17.002707 3.155233 9.278181 0.085917 34.805092 0.36777145E+03 0.82884483E+04 9.424253 6.461275 -0.256591 1.937763 0.999197 26.007010 73.097379 0.638442 0.425686 -1.058827 -0.003319 0.002771 -0.003945 0.005853 0.018996 0.005615 0.013747 0.016739 0.020427 -0.026544 0.000714 0.025830 13.163681 12.252246 4.355547 7.405559 14.620716 5.590375 12.618082 0.000424 439 C 17.463124 4.314387 9.892481 -0.159023 40.006359 0.44015569E+03 0.10402595E+05 10.342724 7.058321 0.024330 1.973291 0.999604 29.929462 86.882348 0.610580 0.424451 -1.056836 0.001821 -0.002424 -0.006796 0.007442 -0.019173 -0.028281 -0.018738 -0.007011 -0.012706 -0.045243 0.019607 0.025636 14.892656 14.026649 6.611275 8.323852 16.440519 7.701908 14.210799 0.000809 440 C 18.529246 4.249509 10.783966 -0.009976 40.945787 0.43843453E+03 0.10250981E+05 10.362342 6.922506 0.042138 2.013177 0.999465 27.319528 76.399102 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37.708503 0.40813106E+03 0.93994311E+04 9.909361 6.786867 -0.118477 1.974938 0.999255 26.283493 73.619986 0.628397 0.423224 -1.065010 0.003384 -0.018094 -0.004822 0.019029 0.004291 0.020006 0.017293 -0.032496 -0.030903 -0.032407 -0.000339 0.032745 13.793890 13.342749 5.047814 7.965047 14.819859 6.037007 13.219061 -0.000021 444 C 1.262567 9.167261 13.278624 0.482874 33.255640 0.37811951E+03 0.85919040E+04 9.515096 6.801685 0.035252 2.030098 0.999867 24.702437 70.006428 0.587504 0.458813 -1.037854 -0.048888 -0.039061 -0.018439 0.065236 -0.040201 -0.066215 -0.032704 0.018058 0.201452 -0.102603 -0.000061 0.102663 13.994070 15.308037 8.089017 5.308528 17.452417 5.550613 9.221757 -0.000925 445 C 15.435241 2.383185 7.603838 -0.201435 37.989948 0.48767197E+03 0.11782034E+05 9.806630 7.339113 0.111279 1.990850 0.999806 30.866816 89.529037 0.612101 0.414181 -1.067186 -0.002200 0.012958 -0.010785 0.017001 -0.004650 0.027116 -0.005262 -0.004434 -0.027699 -0.031186 0.004457 0.026729 12.398831 10.143482 3.204042 5.476937 15.067139 4.635344 11.985872 0.000056 446 C 4.986833 13.055616 15.436166 -0.261938 41.598310 0.52203366E+03 0.12786033E+05 10.380066 7.566960 0.196736 2.015746 0.999760 31.281549 90.365681 0.607985 0.411316 -1.072610 0.033998 -0.019472 0.005190 0.039522 -0.000557 0.011398 0.012577 -0.015102 -0.094534 -0.037061 0.010783 0.026278 14.166110 12.869871 4.453767 3.595587 21.677851 4.485131 7.950606 0.000186 447 C 4.293137 14.283973 15.443658 0.235375 30.881119 0.32253462E+03 0.70767981E+04 8.864949 6.149419 -0.100987 1.985568 0.999461 25.259698 71.444057 0.634925 0.439666 -1.044001 0.035428 0.023554 0.012450 0.044327 0.052600 0.003962 0.017965 -0.047583 0.026326 -0.062714 0.003444 0.059271 12.532530 11.297407 3.655174 3.605596 19.171672 3.506039 7.128511 -0.000090 448 C 17.053864 0.772048 8.768761 -0.275147 41.791474 0.51780077E+03 0.12704550E+05 10.487986 7.564803 0.109038 1.983184 0.999666 31.889357 93.348686 0.602345 0.414442 -1.066538 0.026907 -0.007282 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10.365155 6.825764 0.046494 2.017039 0.999402 27.022758 75.163815 0.646080 0.408165 -1.078399 0.044086 0.015011 0.026663 0.053664 -0.010345 -0.002008 -0.024142 -0.017789 0.068126 -0.028803 -0.008784 0.037587 16.007542 15.699716 9.269810 -4.531517 18.595347 -9.202026 13.727563 -0.000604 452 C 12.044522 -3.829965 34.531913 -0.170056 40.013756 0.44201585E+03 0.10459301E+05 10.355160 7.081763 0.034890 1.977877 0.999599 29.990000 87.158058 0.608366 0.425477 -1.056024 0.007532 0.016681 -0.009369 0.020561 -0.005739 0.005663 0.039134 0.042630 -0.019866 -0.052696 0.025319 0.027377 15.279956 12.497274 7.284178 -4.435750 18.136028 -10.227897 15.206565 -0.000514 453 C 12.844625 -2.861120 33.940088 0.092805 35.301436 0.36215026E+03 0.81231814E+04 9.485036 6.394015 -0.214906 1.953458 0.999212 25.819270 72.188322 0.645029 0.423341 -1.061233 0.000174 -0.017555 0.016190 0.023881 0.007761 -0.004935 -0.009175 -0.006627 0.014606 -0.010966 -0.004877 0.015843 13.804348 11.615299 6.127847 -3.044610 15.494130 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-2.656000 11.275748 2.438734 7.275597 -0.044096 605 O 10.544584 13.646006 27.081650 -0.508152 35.306951 0.55287817E+03 0.13348609E+05 8.631871 7.243440 0.356449 2.153926 0.998594 27.710926 72.366784 0.712866 0.355870 -1.144527 0.003114 -0.012773 0.062936 0.064294 0.031841 -0.026710 0.004422 0.027691 -0.149059 -0.059755 -0.003470 0.063225 10.889663 11.506677 1.483478 5.810947 7.069135 1.533523 14.093176 -0.053535 606 O 12.245059 15.296070 26.118997 -0.446017 28.795677 0.43479741E+03 0.99127349E+04 7.451068 6.394688 0.306239 2.156011 0.998866 26.394447 67.580833 0.761757 0.352682 -1.143978 0.018082 0.008751 0.017117 0.026392 -0.003893 -0.034104 -0.026337 -0.045724 0.028378 -0.052214 0.005688 0.046526 8.716191 6.754119 0.097669 1.884516 6.145306 -1.051959 13.249149 0.051450 607 O 8.277283 13.855778 23.834100 -0.511739 35.051593 0.55816270E+03 0.13496576E+05 8.585452 7.259099 0.396035 2.163366 0.998624 27.837307 72.545996 0.715496 0.354027 -1.147009 -0.024083 -0.020570 -0.021428 0.038240 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613 O 20.149916 8.650400 35.734294 -0.508150 35.305228 0.55284694E+03 0.13347643E+05 8.631516 7.243176 0.356514 2.153948 0.998594 27.710557 72.364835 0.712889 0.355864 -1.144534 -0.003111 0.048119 -0.042530 0.064295 0.007214 -0.040936 0.028488 0.069381 -0.024000 -0.059760 -0.003472 0.063232 10.889135 11.506212 -5.773810 1.620603 13.664456 -2.274512 7.496736 -0.053536 614 O 18.449441 30.267750 0.187287 -0.446018 28.795567 0.43479559E+03 0.99126828E+04 7.451051 6.394675 0.306251 2.156015 0.998866 26.394417 67.580715 0.761758 0.352682 -1.143978 -0.018081 0.019200 -0.000980 0.026391 0.031482 -0.013680 -0.009414 -0.016412 0.116313 -0.052214 0.005690 0.046524 8.716169 6.754091 -1.680849 0.857670 10.562149 -3.602024 8.832266 0.051451 615 O 1.954217 27.568825 0.082406 -0.511740 35.051093 0.55815370E+03 0.13496299E+05 8.585355 7.259030 0.396030 2.163363 0.998624 27.837231 72.545545 0.715502 0.354026 -1.147010 0.024082 -0.028843 -0.007100 0.038239 0.023600 -0.031478 -0.019860 -0.001360 0.149196 -0.049534 -0.019476 0.069010 10.934744 8.752700 -3.290349 2.750743 12.845183 -5.428474 11.206350 -0.076379 616 O 0.016370 27.447719 1.723037 -0.475810 33.643862 0.49172701E+03 0.11569809E+05 8.346970 6.826918 0.187178 2.100133 0.998960 27.378484 71.394810 0.732398 0.355432 -1.140875 -0.002549 -0.024847 -0.010653 0.027154 -0.016870 -0.000035 0.042241 0.070899 -0.170436 -0.081439 0.012935 0.068504 10.551384 13.103394 -5.300320 2.655868 11.275364 -2.438604 7.275393 0.044097 617 O 20.149916 -13.646006 27.081650 -0.508150 35.305592 0.55285285E+03 0.13347826E+05 8.631592 7.243225 0.356482 2.153938 0.998594 27.710638 72.365243 0.712885 0.355865 -1.144533 -0.003112 0.012774 0.062937 0.064295 0.031844 0.026712 -0.004418 0.027685 -0.149071 -0.059759 -0.003470 0.063229 10.889269 11.506352 1.483437 -5.810689 7.068930 -1.533458 14.092524 0.053535 618 O 18.449441 27.955930 26.118997 -0.446016 28.795673 0.43479681E+03 0.99127194E+04 7.451080 6.394690 0.306252 2.156017 0.998866 26.394404 67.580750 0.761756 0.352683 -1.143977 -0.018081 -0.008752 0.017117 0.026392 -0.003894 0.034103 0.026339 -0.045727 0.028372 -0.052215 0.005689 0.046526 8.716223 6.754124 0.097658 -1.884531 6.145307 1.051964 13.249238 -0.051451 619 O 1.954217 29.396222 23.834100 -0.511739 35.051445 0.55815954E+03 0.13496480E+05 8.585430 7.259078 0.396026 2.163363 0.998624 27.837291 72.545894 0.715497 0.354027 -1.147009 0.024083 0.020570 -0.021427 0.038239 0.015462 0.036176 0.041941 -0.039600 0.034470 -0.049534 -0.019479 0.069013 10.934875 8.752779 -0.737045 -4.224978 6.914912 2.004637 17.136934 0.076376 620 O 0.016370 28.035946 22.908904 -0.475811 33.644902 0.49174366E+03 0.11570310E+05 8.347184 6.827064 0.187109 2.100109 0.998960 27.378717 71.395984 0.732385 0.355435 -1.140871 -0.002547 0.021648 -0.016189 0.027152 0.008462 -0.014598 -0.042670 0.071639 -0.168210 -0.081441 0.012937 0.068504 10.551715 13.103796 0.350117 -5.918418 6.163630 -0.512751 12.387720 -0.044097 621 O 20.149916 4.995606 12.098718 -0.508153 35.306938 0.55287811E+03 0.13348607E+05 8.631869 7.243440 0.356450 2.153926 0.998594 27.710922 72.366768 0.712866 0.355870 -1.144527 -0.003114 -0.060890 -0.020407 0.064294 -0.039052 0.014220 -0.024066 0.077033 -0.001031 -0.059755 -0.003470 0.063225 10.889657 11.506676 4.290686 4.190199 11.009088 3.808254 10.153207 0.053535 622 O 18.449441 6.654320 11.151047 -0.446017 28.795642 0.43479682E+03 0.99127180E+04 7.451062 6.394684 0.306241 2.156012 0.998866 26.394434 67.580784 0.761757 0.352682 -1.143978 -0.018082 -0.010448 -0.016137 0.026392 -0.027588 -0.020423 -0.016924 -0.062028 -0.020534 -0.052214 0.005689 0.046526 8.716182 6.754112 1.583203 1.026839 12.384199 2.550068 7.010234 -0.051450 623 O 1.954217 7.912953 13.540825 -0.511740 35.051558 0.55816203E+03 0.13496556E+05 8.585445 7.259094 0.396036 2.163366 0.998624 27.837302 72.545965 0.715497 0.354027 -1.147009 0.024083 0.008272 0.028528 0.038240 -0.039061 -0.004698 -0.022079 -0.073997 -0.068723 -0.049533 -0.019478 0.069012 10.934885 8.752828 4.027490 1.474189 16.317492 3.423914 7.734335 0.076377 624 O 0.016370 9.394334 12.825390 -0.475813 33.646691 0.49177390E+03 0.11571224E+05 8.347567 6.827347 0.187089 2.100104 0.998960 27.379043 71.397957 0.732356 0.355443 -1.140863 -0.002546 0.003195 0.026844 0.027153 0.008413 0.014627 0.000433 0.144813 0.051297 -0.081445 0.012938 0.068507 10.552260 13.104431 4.950786 3.262612 10.388244 2.951696 8.164103 -0.044096 625 O 9.918416 12.975600 1.723037 -0.508149 35.305200 0.55284642E+03 0.13347627E+05 8.631510 7.243172 0.356514 2.153948 0.998594 27.710547 72.364796 0.712889 0.355864 -1.144534 -0.003111 -0.048119 0.042531 0.064296 -0.007214 0.040936 0.028488 0.069381 -0.024000 -0.059760 -0.003472 0.063232 10.889126 11.506203 5.773804 -1.620599 13.664445 -2.274508 7.496730 -0.053535 626 O 8.217941 -8.641750 37.270044 -0.446016 28.795558 0.43479536E+03 0.99126765E+04 7.451050 6.394675 0.306250 2.156015 0.998866 26.394402 67.580678 0.761758 0.352682 -1.143978 -0.018081 -0.019200 0.000980 0.026392 -0.031482 0.013680 -0.009414 -0.016412 0.116313 -0.052214 0.005690 0.046524 8.716168 6.754090 1.680849 -0.857670 10.562149 -3.602024 8.832265 0.051451 627 O 12.185716 -5.942825 37.374925 -0.511739 35.051068 0.55815317E+03 0.13496283E+05 8.585350 7.259026 0.396029 2.163363 0.998624 27.837227 72.545525 0.715502 0.354025 -1.147010 0.024082 0.028843 0.007100 0.038239 -0.023600 0.031478 -0.019860 -0.001361 0.149196 -0.049534 -0.019476 0.069010 10.934735 8.752690 3.290342 -2.750741 12.845168 -5.428469 11.206345 -0.076378 628 O 10.247870 -5.821719 35.734294 -0.475809 33.643884 0.49172738E+03 0.11569820E+05 8.346977 6.826924 0.187177 2.100133 0.998960 27.378475 71.394813 0.732398 0.355432 -1.140875 -0.002550 0.024847 0.010653 0.027154 0.016870 0.000035 0.042241 0.070899 -0.170436 -0.081439 0.012935 0.068504 10.551393 13.103405 5.300325 -2.655871 11.275374 -2.438608 7.275400 0.044097 629 O 9.918416 35.272006 10.375681 -0.508150 35.305527 0.55285173E+03 0.13347791E+05 8.631578 7.243214 0.356483 2.153938 0.998594 27.710631 72.365186 0.712886 0.355865 -1.144533 -0.003113 -0.012774 -0.062937 0.064295 -0.031844 -0.026712 -0.004418 0.027685 -0.149070 -0.059759 -0.003470 0.063229 10.889245 11.506330 -1.483436 5.810670 7.068921 -1.533456 14.092485 0.053536 630 O 8.217941 -6.329930 11.338334 -0.446016 28.795652 0.43479642E+03 0.99127081E+04 7.451075 6.394687 0.306253 2.156017 0.998866 26.394396 67.580717 0.761756 0.352682 -1.143977 -0.018082 0.008752 -0.017117 0.026392 0.003894 -0.034103 0.026339 -0.045727 0.028372 -0.052215 0.005689 0.046526 8.716217 6.754120 -0.097658 1.884528 6.145304 1.051963 13.249228 -0.051451 631 O 12.185716 -7.770222 13.623231 -0.511740 35.051376 0.55815827E+03 0.13496441E+05 8.585414 7.259067 0.396026 2.163362 0.998624 27.837288 72.545847 0.715498 0.354026 -1.147009 0.024083 -0.020570 0.021427 0.038239 -0.015462 -0.036176 0.041941 -0.039600 0.034470 -0.049534 -0.019479 0.069013 10.934850 8.752756 0.737044 4.224959 6.914903 2.004636 17.136890 0.076377 632 O 10.247870 -6.409946 14.548427 -0.475811 33.644878 0.49174331E+03 0.11570299E+05 8.347180 6.827061 0.187109 2.100110 0.998960 27.378708 71.395952 0.732385 0.355435 -1.140871 -0.002547 -0.021648 0.016189 0.027152 -0.008462 0.014598 -0.042670 0.071639 -0.168210 -0.081441 0.012937 0.068504 10.551709 13.103788 -0.350116 5.918413 6.163628 -0.512751 12.387711 -0.044098 633 O 9.918416 16.630394 25.358613 -0.508152 35.306944 0.55287824E+03 0.13348610E+05 8.631869 7.243440 0.356449 2.153926 0.998594 27.710928 72.366783 0.712866 0.355870 -1.144527 -0.003114 0.060890 0.020406 0.064294 0.039052 -0.014220 -0.024066 0.077033 -0.001031 -0.059755 -0.003470 0.063225 10.889655 11.506673 -4.290683 -4.190198 11.009083 3.808254 10.153210 0.053535 634 O 8.217941 14.971680 26.306284 -0.446017 28.795651 0.43479697E+03 0.99127221E+04 7.451063 6.394685 0.306240 2.156012 0.998866 26.394436 67.580794 0.761757 0.352682 -1.143978 -0.018082 0.010448 0.016137 0.026392 0.027588 0.020423 -0.016924 -0.062028 -0.020534 -0.052214 0.005689 0.046526 8.716183 6.754112 -1.583202 -1.026838 12.384200 2.550069 7.010237 -0.051450 635 O 12.185716 13.713047 23.916506 -0.511740 35.051563 0.55816212E+03 0.13496559E+05 8.585445 7.259094 0.396035 2.163365 0.998624 27.837310 72.545992 0.715497 0.354026 -1.147009 0.024083 -0.008272 -0.028528 0.038239 0.039061 0.004697 -0.022079 -0.073997 -0.068724 -0.049533 -0.019479 0.069012 10.934881 8.752825 -4.027487 -1.474185 16.317487 3.423907 7.734331 0.076376 636 O 10.247870 12.231666 24.631941 -0.475812 33.646690 0.49177399E+03 0.11571227E+05 8.347566 6.827348 0.187088 2.100103 0.998960 27.379046 71.397970 0.732356 0.355443 -1.140863 -0.002547 -0.003194 -0.026844 0.027153 -0.008413 -0.014627 0.000433 0.144813 0.051296 -0.081445 0.012938 0.068506 10.552255 13.104426 -4.950781 -3.262606 10.388239 2.951691 8.164100 -0.044096 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000202 The total net atomic charge of the unit cell is -0.000005 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= 6625694 The rms potential error without charges in kcal/mol is= 2.37064 The rms potential error with partial charges in kcal/mol is= 0.76006 The RRMSE value at monopole order= 0.32061 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.76891 The RRMSE value at monopole order with cloud penetration is= 0.32435 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.20492 The RRMSE value at dipole order= 0.08644 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.20222 The RRMSE value at dipole order with cloud penetration= 0.08530 ****************************************************** 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.