168 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 19.127000 0.000000 0.000000 }, { -6.375597 18.033133 0.000000 }, { -6.375597 -9.016419 15.617236 }] In 9.385798 -0.251308 7.808618 1.073308 In -3.009992 9.268022 7.808618 1.073333 In 3.010151 -2.128338 11.930631 1.073325 In 3.365655 11.145052 3.686605 1.073307 In -3.365501 2.379941 11.495223 1.073310 In 9.741307 6.636773 4.122013 1.073329 H 11.972288 -0.642792 9.459360 0.103149 H 13.958941 -1.877160 9.457798 0.131835 H 5.983023 13.584423 6.765387 0.127325 H 10.371967 -3.214342 6.766948 0.109842 H 8.154527 2.056737 6.157876 0.103129 H 6.328542 3.518322 6.159438 0.131827 H 4.437528 1.152401 8.851849 0.127322 H 6.263513 -0.309185 8.850288 0.109863 H -2.339773 7.356712 10.146518 0.103121 H -2.421367 7.244027 12.481295 0.131830 H 3.501575 -6.765912 12.659332 0.127302 H -2.792429 11.379906 10.324555 0.109855 H -5.035429 9.262770 5.470718 0.103103 H -5.114503 9.148238 3.135941 0.131849 H -1.170514 10.062516 2.957904 0.127309 H -1.091439 10.177049 5.292681 0.109862 H 5.596635 -0.503016 11.444311 0.103122 H 7.583302 0.112825 12.514091 0.131828 H 12.358627 8.083356 0.470079 0.127303 H 3.996362 -1.548904 15.017534 0.109852 H 1.778865 -4.711956 10.757152 0.103105 H -0.047137 -5.441408 9.490594 0.131848 H -1.938142 -1.926744 10.193370 0.127312 H -0.112140 -1.197292 11.459928 0.109862 H 4.035879 14.125392 4.172925 0.103151 H 3.954272 16.203701 3.103145 0.131834 H -2.874029 5.329836 15.147157 0.127325 H 3.583176 12.267946 0.599702 0.109841 H 1.340233 9.123008 4.860084 0.103133 H 1.261176 7.158310 6.126642 0.131829 H 5.205156 6.546980 5.423866 0.127324 H 5.284213 8.511678 4.157308 0.109865 H -0.779033 1.146103 10.330802 0.103128 H 1.207620 1.764630 9.262583 0.131831 H -0.392664 5.382068 8.381771 0.127320 H -2.379317 4.763541 9.449990 0.109867 H -4.596750 2.655514 14.319444 0.103147 H -6.422735 1.923381 15.584440 0.131840 H 10.813215 0.774638 12.189253 0.127323 H -6.487799 1.506771 10.924257 0.109847 H 10.411494 5.567742 1.297792 0.103099 H 10.329869 3.602119 0.032796 0.131852 H 9.877211 1.436371 3.427983 0.127307 H 9.958836 3.401995 4.692979 0.109865 H 7.715901 8.664069 5.286434 0.103119 H 7.636858 10.743299 6.354653 0.131832 H -7.546150 10.440351 7.235465 0.127301 H 11.659893 8.361120 6.167246 0.109857 C 14.540385 -4.143935 8.342727 0.353736 C 12.050064 -1.414615 8.912757 0.068955 C 13.230835 -2.149465 8.911195 -0.128253 C 13.346862 -3.278347 8.111592 0.073065 C 12.280844 -3.676887 7.311990 -0.135260 C 11.098798 -2.943840 7.313552 0.105437 C 3.997604 3.310952 7.274509 0.353743 C 7.400926 1.872804 6.704479 0.068986 C 6.314516 2.741100 6.706041 -0.128266 C 5.211530 2.474217 7.505644 0.073083 C 5.191129 1.336334 8.305246 -0.135243 C 6.276264 0.466235 8.303684 0.105403 C -2.457051 9.124900 14.264783 0.353753 C -2.448153 8.150175 10.655640 0.068994 C -2.496599 8.084367 12.044012 -0.128225 C -2.655981 9.243905 12.790516 0.073051 C -2.765642 10.473758 12.150210 -0.135234 C -2.715921 10.541370 10.761837 0.105416 C -3.329326 9.741511 1.352453 0.353756 C -4.251225 9.425064 4.961596 0.069024 C -4.297139 9.357426 3.573224 -0.128258 C -3.150798 9.593653 2.826720 0.073055 C -1.954718 9.900223 3.467026 -0.135221 C -1.907528 9.969663 4.855399 0.105403 C 8.164780 0.280557 15.034713 0.353749 C 5.674424 -0.590468 12.386030 0.068994 C 6.855203 -0.224390 13.023213 -0.128223 C 6.971249 -0.352412 14.400653 0.073052 C 5.905241 -0.845611 15.145595 -0.135235 C 4.723186 -1.210788 14.509974 0.105422 C -2.378080 -4.372047 9.112657 0.353751 C 1.025262 -4.146618 10.643146 0.069017 C -0.061158 -4.579421 9.890396 -0.128259 C -1.164146 -3.753505 9.721729 0.073061 C -1.184540 -2.492082 10.307376 -0.135225 C -0.099394 -2.058378 11.061688 0.105407 C 3.918554 16.807787 0.582523 0.353737 C 3.927487 14.169565 3.231206 0.068960 C 3.879032 15.404828 2.594023 -0.128252 C 3.719632 15.471538 1.216583 0.073061 C 3.609961 14.302082 0.471641 -0.135259 C 3.659691 13.065917 1.107262 0.105440 C 3.046358 5.317131 6.504579 0.353747 C 2.124439 8.600950 4.974090 0.068985 C 2.078534 7.432410 5.726840 -0.128267 C 3.224877 6.667807 5.895507 0.073084 C 4.420950 7.069038 5.309860 -0.135245 C 4.468130 8.236677 4.555548 0.105402 C 1.789080 3.863673 7.857031 0.353743 C -0.701249 2.005378 9.935686 0.068987 C 0.479522 2.374150 9.300064 -0.128270 C 0.595560 3.631054 8.722226 0.073082 C -0.470448 4.522793 8.776887 -0.135241 C -1.652494 4.154923 9.410946 0.105397 C -8.753687 1.061390 14.847306 0.353739 C -5.350358 2.274109 13.886846 0.068961 C -6.436768 1.838616 14.638035 -0.128253 C -7.539765 1.279583 14.007099 0.073063 C -7.560177 1.156043 12.621850 -0.135256 C -6.475041 1.592438 11.869099 0.105435 C 10.294161 1.117160 0.769930 0.353750 C 10.303107 4.730107 1.730390 0.069025 C 10.254643 3.560651 0.979201 -0.128259 C 10.095250 2.334404 1.610137 0.073058 C 9.985598 2.274006 2.995386 -0.135219 C 10.035338 3.442560 3.748137 0.105405 C 9.422058 11.991205 7.760205 0.353750 C 8.500112 9.023833 5.681550 0.068989 C 8.454216 10.260011 6.317172 -0.128229 C 9.600567 10.788387 6.895010 0.073055 C 10.796639 10.080586 6.840349 -0.135234 C 10.843810 8.843507 6.206290 0.105414 N 8.242562 12.698103 7.641514 -0.369880 N 10.984046 -1.813155 8.113154 -0.214055 N 2.848713 2.987264 7.975722 -0.369879 N 7.380525 0.734921 7.504082 -0.214043 N 3.881576 -7.745990 15.015972 -0.369900 N -2.557814 9.380029 10.015333 -0.214070 N -2.221239 10.094052 0.601264 -0.369872 N -3.055144 9.731633 5.601903 -0.214090 N 14.618170 9.285268 0.799602 -0.369900 N 4.608416 -1.083667 13.130972 -0.214077 N -3.526972 -3.602935 9.042380 -0.369867 N 1.004869 -2.885195 11.228793 -0.214086 N -2.494031 7.860783 14.817634 -0.369884 N 3.817816 13.000109 2.486264 -0.214067 N 4.154446 4.490312 6.574856 -0.369883 N 3.320511 9.002181 4.388443 -0.214043 N 1.866863 5.066476 7.176120 -0.369878 N -1.767257 2.897117 9.990346 -0.214045 N 9.224412 0.615966 14.216370 -0.369881 N -5.370770 2.150569 12.501597 -0.214062 N 10.257181 -0.114497 1.400866 -0.369865 N 10.193455 4.669709 3.115639 -0.214093 N -8.596844 12.465483 8.441116 -0.369893 N 9.696184 8.316032 5.626890 -0.214067 Cl 9.149914 -0.253810 10.244282 -0.478409 Cl 9.462034 -0.474581 5.372954 -0.478382 Cl -0.941477 7.974684 7.617463 -0.478378 Cl -4.918859 10.787135 7.999773 -0.478398 Cl 2.774252 -0.017752 10.714986 -0.478377 Cl 3.086406 -4.126035 13.341805 -0.478400 Cl 5.434186 11.626187 4.902250 -0.478407 Cl 1.456768 10.551027 2.275431 -0.478382 Cl -3.601417 0.271856 10.275204 -0.478384 Cl -3.289232 4.600911 12.519713 -0.478408 Cl 11.809824 7.448976 3.097523 -0.478398 Cl 7.832437 5.711685 5.342032 -0.478381 Cl 8.043585 -2.149476 7.808618 -0.568355 Cl -1.667779 11.166190 7.808618 -0.568350 Cl 1.667961 -1.179239 13.574502 -0.568359 Cl 4.707845 10.195953 2.042734 -0.568349 Cl -4.707713 3.329009 9.851352 -0.568347 Cl 11.083519 5.687705 5.765884 -0.568356 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 In 9.385798 -0.251308 7.808618 1.073308 149.419285 0.34296229E+04 0.12524095E+06 19.492538 16.076561 0.872659 1.927601 0.998011 85.592054 239.258103 0.593519 0.282599 -1.265077 0.032318 0.045695 0.000027 0.055969 0.166737 0.002873 -0.001752 -0.117899 -0.203271 -0.143123 -0.067608 0.210730 24.555881 29.455212 -11.080269 1.972900 21.620179 -1.394535 22.592251 -0.000003 2 In -3.009992 9.268022 7.808618 1.073333 149.372814 0.34284196E+04 0.12518414E+06 19.487174 16.072652 0.872778 1.927642 0.998011 85.586629 239.218949 0.593661 0.282561 -1.265139 -0.032321 -0.045722 -0.000021 0.055993 0.131432 0.002870 -0.001783 -0.092969 -0.428258 -0.142905 -0.067881 0.210786 24.548086 19.651692 -4.150706 1.971465 16.716878 -1.393669 37.275689 -0.000004 3 In 3.010151 -2.128338 11.930631 1.073325 149.375956 0.34285067E+04 0.12518820E+06 19.487486 16.072894 0.872774 1.927639 0.998011 85.587149 239.221727 0.593654 0.282562 -1.265137 0.032307 -0.022856 -0.039604 0.055988 -0.080897 -0.145638 0.070747 0.000948 0.153517 -0.142897 -0.067869 0.210766 24.548489 29.444773 7.244955 8.605758 23.550896 0.275302 20.649798 -0.000003 4 In 3.365655 11.145052 3.686605 1.073307 149.416327 0.34295400E+04 0.12523707E+06 19.492223 16.076313 0.872702 1.927614 0.998011 85.591669 239.255650 0.593527 0.282597 -1.265080 -0.032297 0.022867 0.039597 0.055982 -0.063228 -0.115012 0.114036 0.100890 0.153546 -0.143140 -0.067615 0.210755 24.555487 19.655894 3.784149 2.609119 33.355405 -8.209081 20.655163 -0.000002 5 In -3.365501 2.379941 11.495223 1.073310 149.416117 0.34295341E+04 0.12523680E+06 19.492209 16.076304 0.872689 1.927611 0.998011 85.591559 239.255299 0.593527 0.282598 -1.265080 0.032315 -0.022833 0.039602 0.055982 -0.085639 0.143111 -0.068480 0.004385 0.163587 -0.143139 -0.067616 0.210755 24.555464 29.454599 3.831860 -10.581938 21.140561 1.118411 23.071232 -0.000001 6 In 9.741307 6.636773 4.122013 1.073329 149.375735 0.34285001E+04 0.12518790E+06 19.487472 16.072883 0.872763 1.927637 0.998011 85.587037 239.221363 0.593654 0.282563 -1.265137 -0.032328 0.022836 -0.039593 0.055984 -0.067996 0.112500 -0.111773 0.104354 0.163517 -0.142896 -0.067869 0.210765 24.548466 19.652160 0.368270 -4.580250 30.929180 9.599405 23.064059 -0.000002 7 H 11.972288 -0.642792 9.459360 0.103149 1.244268 0.87191114E+01 0.88362177E+02 1.985622 1.776370 -1.244740 2.287171 0.994073 3.827931 11.259514 0.445334 1.357143 -0.691458 0.007268 0.036111 0.034590 0.050530 0.002825 0.008909 0.011668 -0.010827 0.000161 -0.013679 -0.003766 0.017445 2.140799 1.740840 -0.215073 -0.078488 2.541451 0.815023 2.140106 -0.000000 8 H 13.958941 -1.877160 9.457798 0.131835 1.311189 0.96090444E+01 0.99098425E+02 1.989099 1.816211 -1.563462 2.140583 0.992225 3.834103 11.126229 0.461356 1.287312 -0.705441 0.026240 0.015456 0.021192 0.037102 0.006686 0.001997 0.005850 -0.003533 0.009917 -0.008968 -0.001339 0.010307 2.102287 2.525924 0.138669 0.539303 1.871125 0.329881 1.909812 0.000000 9 H 5.983023 13.584423 6.765387 0.127325 1.250389 0.91040900E+01 0.93226060E+02 1.963468 1.793348 -1.634238 2.100387 0.991496 3.999100 11.807788 0.451525 1.324719 -0.695946 0.003263 -0.027094 -0.021165 0.034535 0.000621 -0.001991 0.006469 0.002432 0.007828 -0.007291 0.000052 0.007239 2.072552 1.777121 -0.185072 0.088755 2.432606 0.630638 2.007928 -0.000000 10 H 10.371967 -3.214342 6.766948 0.109842 1.375421 0.10019707E+02 0.10493920E+03 2.112171 1.899464 -1.311354 2.260200 0.993306 3.867862 11.495668 0.433097 1.350325 -0.693617 -0.037613 -0.021261 -0.028691 0.051865 0.002954 0.010524 0.011582 -0.002539 0.007488 -0.013552 -0.004278 0.017829 2.265002 2.696158 0.136245 0.714622 1.803661 0.266437 2.295187 -0.000001 11 H 8.154527 2.056737 6.157876 0.103129 1.244291 0.87193910E+01 0.88366517E+02 1.985701 1.776441 -1.244831 2.287127 0.994066 3.828227 11.260813 0.445305 1.357208 -0.691443 0.031631 0.018890 -0.034588 0.050534 0.005602 -0.008004 -0.012244 0.004864 0.000170 -0.013629 -0.003767 0.017396 2.140892 2.587846 0.084259 -0.794625 1.694657 -0.197629 2.140172 -0.000000 12 H 6.328542 3.518322 6.159438 0.131827 1.313725 0.96309925E+01 0.99381701E+02 1.991942 1.818534 -1.563270 2.140670 0.992228 3.834500 11.130663 0.460965 1.287666 -0.705391 0.005827 0.029899 -0.021190 0.037107 0.006310 -0.004846 -0.003815 -0.005657 0.009850 -0.008960 -0.001327 0.010287 2.105471 1.859329 -0.098164 -0.131568 2.544543 -0.619888 1.912540 0.000000 13 H 4.437528 1.152401 8.851849 0.127322 1.255468 0.91470454E+01 0.93764243E+02 1.968065 1.797083 -1.634154 2.100440 0.991494 3.999158 11.809229 0.451298 1.323996 -0.696130 -0.026632 -0.005954 0.021165 0.034535 -0.000286 -0.006751 -0.000257 -0.002677 0.007799 -0.007280 0.000058 0.007222 2.077696 2.482838 0.062341 -0.567289 1.737406 -0.295045 2.012843 0.000000 14 H 6.263513 -0.309185 8.850288 0.109863 1.374639 0.10013246E+02 0.10485444E+03 2.111320 1.898810 -1.311152 2.260316 0.993310 3.867336 11.493106 0.433186 1.350267 -0.693626 -0.007505 -0.042542 0.028694 0.051860 0.003099 -0.007377 -0.013743 -0.001736 0.007455 -0.013503 -0.004272 0.017775 2.264009 1.816536 -0.174469 -0.012945 2.681354 -0.762000 2.294138 -0.000001 15 H -2.339773 7.356712 10.146518 0.103121 1.243931 0.87160226E+01 0.88322013E+02 1.985159 1.775974 -1.243915 2.287502 0.994082 3.827582 11.257491 0.445420 1.357019 -0.691482 0.008793 -0.047487 -0.014935 0.050550 -0.002793 0.002859 0.003114 -0.029086 -0.013371 -0.013681 -0.003728 0.017409 2.140293 1.532369 -0.238848 -0.177190 2.678601 0.675180 2.209907 -0.000000 16 H -2.421367 7.244027 12.481295 0.131830 1.306922 0.95725643E+01 0.98639307E+02 1.985373 1.813153 -1.563393 2.140622 0.992224 3.834026 11.125361 0.461543 1.287869 -0.705287 0.001277 -0.034908 0.012502 0.037101 -0.001040 -0.001747 0.000563 -0.011782 -0.025602 -0.008955 -0.001321 0.010276 2.098118 1.463550 -0.047161 -0.000868 2.658249 -0.432688 2.172555 0.000000 17 H 3.501575 -6.765912 12.659332 0.127302 1.252213 0.91193338E+01 0.93414868E+02 1.964920 1.794516 -1.634354 2.100330 0.991493 3.999061 11.807117 0.451534 1.324228 -0.696058 -0.005588 0.028750 0.018308 0.034539 -0.003124 -0.005143 0.002007 -0.006524 -0.004373 -0.007262 0.000036 0.007226 2.074179 1.485597 -0.174007 -0.024147 2.565123 0.471688 2.171816 -0.000000 18 H -2.792429 11.379906 10.324555 0.109855 1.373551 0.10003968E+02 0.10473499E+03 2.110283 1.897973 -1.311187 2.260298 0.993309 3.867259 11.492364 0.433259 1.350327 -0.693605 -0.000870 0.048469 -0.018438 0.051865 -0.005401 0.001699 -0.000906 -0.029064 -0.013279 -0.013542 -0.004238 0.017780 2.262823 1.677959 -0.240599 0.081555 2.842489 -0.627700 2.268020 -0.000001 19 H -5.035429 9.262770 5.470718 0.103103 1.244205 0.87182568E+01 0.88348822E+02 1.985300 1.776089 -1.244030 2.287440 0.994079 3.827760 11.257659 0.445455 1.356848 -0.691515 -0.047707 -0.007539 0.014934 0.050555 0.006966 -0.001952 -0.003691 0.026135 -0.013369 -0.013659 -0.003739 0.017398 2.140442 2.701570 0.174475 -0.695680 1.509689 -0.058009 2.210067 -0.000000 20 H -5.114503 9.148238 3.135941 0.131849 1.307017 0.95734022E+01 0.98650646E+02 1.985549 1.813297 -1.563361 2.140647 0.992222 3.833882 11.125297 0.461498 1.287961 -0.705270 -0.033333 -0.010432 -0.012502 0.037097 0.002890 -0.001096 0.001488 0.010473 -0.025605 -0.008965 -0.001309 0.010274 2.098322 2.555421 0.338828 0.407728 1.566773 0.145072 2.172773 0.000000 21 H -1.170514 10.062516 2.957904 0.127309 1.250306 0.91029361E+01 0.93205119E+02 1.962800 1.792790 -1.634408 2.100299 0.991492 3.998489 11.802853 0.451793 1.324062 -0.696079 0.028967 0.004311 -0.018308 0.034537 -0.000377 -0.003583 0.004220 0.008980 -0.004400 -0.007291 0.000084 0.007208 2.071805 2.551227 0.203524 -0.451916 1.494842 -0.134226 2.169346 -0.000000 22 H -1.091439 10.177049 5.292681 0.109862 1.375082 0.10016844E+02 0.10490229E+03 2.111894 1.899244 -1.311293 2.260265 0.993309 3.867435 11.494226 0.433102 1.350399 -0.693604 0.045983 0.015343 0.018446 0.051866 0.004940 0.001448 -0.001252 0.029406 -0.013249 -0.013540 -0.004247 0.017787 2.264681 2.866974 0.179068 0.619803 1.657208 0.132506 2.269860 -0.000001 23 H 5.596635 -0.503016 11.444311 0.103122 1.243959 0.87162622E+01 0.88325281E+02 1.985208 1.776012 -1.243983 2.287472 0.994081 3.827660 11.257871 0.445408 1.357041 -0.691477 0.007259 0.011895 -0.048591 0.050550 0.006301 -0.006869 -0.003480 0.003276 0.042483 -0.013680 -0.003729 0.017410 2.140349 1.740458 0.039527 0.225440 1.534344 -0.233673 3.146246 -0.000000 24 H 7.583302 0.112825 12.514091 0.131828 1.306908 0.95724541E+01 0.98637911E+02 1.985362 1.813144 -1.563341 2.140643 0.992224 3.834019 11.125335 0.461544 1.287872 -0.705286 0.026238 0.010631 -0.023980 0.037101 -0.001629 -0.006774 -0.004276 -0.000873 0.017915 -0.008956 -0.001320 0.010275 2.098106 2.520424 0.396487 -0.388495 1.611792 -0.181133 2.162101 0.000000 25 H 12.358627 8.083356 0.470079 0.127303 1.252203 0.91192473E+01 0.93413700E+02 1.964905 1.794503 -1.634345 2.100334 0.991494 3.999040 11.807012 0.451537 1.324222 -0.696059 0.003260 -0.004775 0.034051 0.034539 -0.002030 0.000481 -0.005426 0.004178 0.013099 -0.007261 0.000036 0.007225 2.074162 1.778314 0.169582 0.116053 1.568908 -0.131610 2.875263 -0.000000 26 H 3.996362 -1.548904 15.017534 0.109852 1.373602 0.10004423E+02 0.10474102E+03 2.110338 1.898017 -1.311212 2.260281 0.993309 3.867354 11.492742 0.433253 1.350328 -0.693604 -0.037612 -0.014221 0.032757 0.051865 0.007634 -0.007793 -0.006815 0.005617 0.032003 -0.013540 -0.004238 0.017778 2.262885 2.693392 0.549926 -0.474592 1.939927 -0.345555 2.155336 -0.000001 27 H 1.778865 -4.711956 10.757152 0.103105 1.244197 0.87181986E+01 0.88348102E+02 1.985295 1.776085 -1.244021 2.287445 0.994079 3.827746 11.257617 0.445455 1.356850 -0.691515 0.031650 -0.039411 0.000937 0.050555 -0.009729 -0.000819 0.005073 -0.007615 -0.037319 -0.013659 -0.003739 0.017398 2.140436 2.587199 -0.730146 0.324155 2.199573 -0.094062 1.634537 -0.000000 28 H -0.047137 -5.441408 9.490594 0.131848 1.307029 0.95735057E+01 0.98652042E+02 1.985568 1.813312 -1.563334 2.140659 0.992222 3.833891 11.125365 0.461494 1.287968 -0.705269 0.005821 -0.033297 -0.015285 0.037097 -0.007342 -0.003039 0.000999 -0.010552 -0.004713 -0.008966 -0.001309 0.010274 2.098343 1.853508 -0.064474 0.150024 2.597601 0.580512 1.843921 0.000000 29 H -1.938142 -1.926744 10.193370 0.127312 1.250293 0.91028199E+01 0.93203720E+02 1.962797 1.792786 -1.634370 2.100319 0.991493 3.998460 11.802791 0.451790 1.324074 -0.696076 -0.026636 0.021307 -0.005420 0.034538 -0.005698 0.003631 -0.000964 -0.004829 0.001414 -0.007293 0.000084 0.007209 2.071801 2.475165 -0.520026 0.228650 2.193023 0.028127 1.547217 -0.000000 30 H -0.112140 -1.197292 11.459928 0.109862 1.375103 0.10017018E+02 0.10490460E+03 2.111917 1.899262 -1.311302 2.260259 0.993310 3.867459 11.494333 0.433099 1.350400 -0.693603 -0.007500 0.046121 0.022511 0.051867 -0.007943 0.001039 0.005674 -0.015788 -0.034676 -0.013539 -0.004248 0.017787 2.264707 1.816975 0.076004 0.157590 3.052009 0.548905 1.925137 -0.000001 31 H 4.035879 14.125392 4.172925 0.103151 1.244267 0.87191079E+01 0.88362225E+02 1.985629 1.776375 -1.244779 2.287157 0.994071 3.827941 11.259587 0.445331 1.357153 -0.691456 0.008799 0.010819 0.048568 0.050531 0.003872 0.001022 0.007681 -0.010472 0.042475 -0.013679 -0.003765 0.017444 2.140807 1.532668 -0.034039 0.295539 1.742800 -0.134696 3.146952 -0.000000 32 H 3.954272 16.203701 3.103145 0.131834 1.311184 0.96090161E+01 0.99098226E+02 1.989110 1.816220 -1.563444 2.140591 0.992225 3.834113 11.126324 0.461349 1.287328 -0.705438 0.001272 0.028281 0.023982 0.037102 -0.000985 0.001798 0.007836 0.002699 0.017934 -0.008969 -0.001338 0.010307 2.102299 1.465756 0.022896 0.041395 2.674648 0.428017 2.166491 0.000000 33 H -2.874029 5.329836 15.147157 0.127325 1.250370 0.91038964E+01 0.93223023E+02 1.963395 1.793288 -1.634311 2.100351 0.991496 3.999035 11.807298 0.451550 1.324659 -0.695958 -0.005597 0.001483 -0.034047 0.034536 -0.002898 0.005294 0.001387 -0.000699 0.013090 -0.007289 0.000052 0.007237 2.072470 1.484675 0.066017 0.162546 1.860288 -0.065458 2.872448 -0.000000 34 H 3.583176 12.267946 0.599702 0.109841 1.375427 0.10019762E+02 0.10493992E+03 2.112176 1.899468 -1.311341 2.260205 0.993307 3.867885 11.495747 0.433097 1.350323 -0.693617 -0.000868 -0.040201 -0.032759 0.051865 0.004170 0.003864 0.009660 -0.013983 0.032012 -0.013552 -0.004277 0.017829 2.265008 1.679243 0.191232 0.167836 2.958498 0.563468 2.157283 -0.000001 35 H 1.340233 9.123008 4.860084 0.103133 1.244258 0.87191132E+01 0.88362859E+02 1.985655 1.776405 -1.244791 2.287147 0.994067 3.828149 11.260472 0.445314 1.357196 -0.691446 -0.047690 0.016690 -0.000934 0.050535 -0.005173 -0.005029 -0.000875 0.018163 -0.037306 -0.013629 -0.003766 0.017395 2.140838 2.701987 -0.689891 0.196816 2.085680 -0.274412 1.634849 -0.000000 36 H 1.261176 7.158310 6.126642 0.131829 1.313735 0.96310842E+01 0.99383040E+02 1.991967 1.818554 -1.563277 2.140669 0.992227 3.834507 11.130762 0.460957 1.287682 -0.705388 -0.033339 -0.005606 0.015299 0.037108 -0.002408 -0.001957 0.002534 0.017435 -0.004779 -0.008960 -0.001328 0.010288 2.105499 2.565061 0.184641 -0.499988 1.901699 -0.336716 1.849738 0.000000 37 H 5.205156 6.546980 5.423866 0.127324 1.255445 0.91468339E+01 0.93761196E+02 1.968012 1.797039 -1.634195 2.100421 0.991494 3.999093 11.808843 0.451314 1.323961 -0.696137 0.028967 -0.018007 0.005426 0.034536 -0.002922 0.002132 -0.003090 0.010920 0.001368 -0.007281 0.000058 0.007223 2.077636 2.559283 -0.495380 0.049902 2.122911 -0.225927 1.550714 -0.000000 38 H 5.284213 8.511678 4.157308 0.109865 1.374616 0.10013036E+02 0.10485165E+03 2.111295 1.898789 -1.311124 2.260331 0.993311 3.867289 11.492918 0.433189 1.350265 -0.693626 0.045986 0.008298 -0.022496 0.051862 -0.001215 -0.004979 -0.002825 0.022257 -0.034682 -0.013504 -0.004274 0.017777 2.263981 2.865879 0.447022 -0.464772 2.001436 -0.331442 1.924627 -0.000001 39 H -0.779033 1.146103 10.330802 0.103128 1.244295 0.87194226E+01 0.88366848E+02 1.985699 1.776439 -1.244829 2.287127 0.994065 3.828222 11.260770 0.445308 1.357201 -0.691445 0.007267 -0.048014 0.013987 0.050535 -0.009102 -0.001989 -0.008122 -0.016898 -0.018043 -0.013630 -0.003766 0.017395 2.140889 1.740937 0.175603 -0.147066 2.946363 -0.581346 1.735366 -0.000000 40 H 1.207620 1.764630 9.262583 0.131831 1.313728 0.96310305E+01 0.99382447E+02 1.991967 1.818555 -1.563290 2.140665 0.992227 3.834513 11.130814 0.460954 1.287690 -0.705386 0.026247 -0.026081 0.002795 0.037108 -0.005059 0.004800 -0.001553 -0.010960 -0.012430 -0.008961 -0.001327 0.010288 2.105499 2.530148 -0.537666 -0.149919 2.189242 -0.148553 1.597108 0.000000 41 H -0.392664 5.382068 8.381771 0.127320 1.255462 0.91469770E+01 0.93763054E+02 1.968030 1.797054 -1.634183 2.100424 0.991493 3.999131 11.808990 0.451311 1.323963 -0.696137 0.003263 0.031877 -0.012882 0.034536 0.001428 0.001539 -0.001009 -0.006984 -0.020478 -0.007279 0.000058 0.007221 2.077656 1.781016 0.015743 -0.205420 2.667727 -0.501207 1.784226 -0.000000 42 H -2.379317 4.763541 9.449990 0.109867 1.374619 0.10013065E+02 0.10485206E+03 2.111298 1.898793 -1.311145 2.260322 0.993310 3.867296 11.492951 0.433188 1.350266 -0.693626 -0.037608 0.035479 -0.004061 0.051862 -0.010571 -0.002688 -0.004706 -0.014376 -0.028042 -0.013504 -0.004273 0.017777 2.263984 2.694893 -0.686466 -0.239191 2.401855 0.079575 1.695204 -0.000000 43 H -4.596750 2.655514 14.319444 0.103147 1.244260 0.87190462E+01 0.88361287E+02 1.985607 1.776359 -1.244700 2.287188 0.994072 3.827915 11.259426 0.445337 1.357137 -0.691459 0.031623 0.020513 0.033654 0.050531 0.004155 0.008865 0.007234 0.013627 0.026430 -0.013680 -0.003765 0.017445 2.140782 2.587653 0.645954 0.470301 1.857536 0.291736 1.977156 -0.000000 44 H -6.422735 1.923381 15.584440 0.131840 1.311195 0.96091175E+01 0.99099638E+02 1.989131 1.816237 -1.563530 2.140557 0.992224 3.834115 11.126389 0.461344 1.287339 -0.705436 0.005826 0.003409 0.036483 0.037102 0.001045 0.007890 0.002839 -0.003934 0.015082 -0.008968 -0.001339 0.010307 2.102323 1.856750 0.162634 -0.019185 1.531895 0.036202 2.918323 0.000000 45 H 10.813215 0.774638 12.189253 0.127323 1.250374 0.91039567E+01 0.93224238E+02 1.963442 1.793326 -1.634206 2.100400 0.991495 3.999077 11.807643 0.451531 1.324707 -0.695949 -0.026632 -0.015353 -0.015740 0.034536 0.005996 0.003137 0.001256 -0.004363 0.002755 -0.007289 0.000052 0.007238 2.072523 2.476061 0.458260 0.336218 1.684822 0.265718 2.056686 -0.000000 46 H -6.487799 1.506771 10.924257 0.109847 1.375383 0.10019382E+02 0.10493502E+03 2.112140 1.899439 -1.311347 2.260209 0.993307 3.867815 11.495513 0.433098 1.350333 -0.693615 -0.007507 -0.003574 -0.051194 0.051865 0.004871 0.006386 0.008136 0.008042 0.036827 -0.013552 -0.004277 0.017829 2.264967 1.817166 0.098507 -0.144632 1.731629 0.213525 3.246105 -0.000001 47 H 10.411494 5.567742 1.297792 0.103099 1.244222 0.87184137E+01 0.88350889E+02 1.985325 1.776109 -1.244021 2.287441 0.994078 3.827810 11.257870 0.445450 1.356854 -0.691514 0.008796 0.036678 -0.033663 0.050555 -0.001050 -0.003836 -0.010727 -0.015823 0.026418 -0.013659 -0.003739 0.017399 2.140471 1.532471 0.272896 -0.118269 2.912049 -0.540603 1.976891 -0.000000 48 H 10.329869 3.602119 0.032796 0.131852 1.307027 0.95734998E+01 0.98652105E+02 1.985577 1.813320 -1.563398 2.140633 0.992222 3.833901 11.125452 0.461489 1.287980 -0.705266 0.001276 0.006625 -0.036478 0.037097 0.002053 -0.000020 -0.008362 0.001777 0.015054 -0.008966 -0.001308 0.010274 2.098354 1.463673 0.024334 -0.040412 1.919455 0.006050 2.911933 0.000000 49 H 9.877211 1.436371 3.427983 0.127307 1.250306 0.91029557E+01 0.93205771E+02 1.962840 1.792822 -1.634296 2.100351 0.991493 3.998514 11.803121 0.451775 1.324107 -0.696070 -0.005592 -0.030228 0.015742 0.034537 0.006038 -0.000112 -0.003347 -0.004124 0.002750 -0.007291 0.000084 0.007207 2.071850 1.484318 0.107708 -0.138382 2.675249 -0.405356 2.055983 -0.000000 50 H 9.958836 3.401995 4.692979 0.109865 1.375088 0.10016900E+02 0.10490319E+03 2.111911 1.899258 -1.311324 2.260253 0.993310 3.867460 11.494374 0.433097 1.350411 -0.693601 -0.000862 -0.008258 0.051196 0.051865 0.001259 -0.005508 -0.008690 -0.012384 0.036828 -0.013538 -0.004246 0.017785 2.264701 1.679085 0.049726 -0.249478 1.869370 0.065186 3.245648 -0.000001 51 H 7.715901 8.664069 5.286434 0.103119 1.243961 0.87162707E+01 0.88325234E+02 1.985196 1.776003 -1.243943 2.287486 0.994082 3.827642 11.257745 0.445414 1.357025 -0.691480 -0.047702 -0.009164 -0.013996 0.050550 -0.001767 0.007026 0.004629 0.024581 -0.018032 -0.013681 -0.003728 0.017409 2.140335 2.701430 0.515227 0.498905 1.984643 0.332249 1.734932 -0.000000 52 H 7.636858 10.743299 6.354653 0.131832 1.306914 0.95724977E+01 0.98638493E+02 1.985369 1.813150 -1.563378 2.140631 0.992223 3.834016 11.125341 0.461542 1.287874 -0.705286 -0.033337 0.016043 -0.002784 0.037101 -0.000483 0.003063 -0.004006 0.014881 -0.012369 -0.008956 -0.001320 0.010276 2.098113 2.555144 -0.522423 0.089563 2.146692 0.189836 1.592505 0.000000 53 H -7.546150 10.440351 7.235465 0.127301 1.252220 0.91193948E+01 0.93415790E+02 1.964942 1.794532 -1.634303 2.100354 0.991493 3.999076 11.807238 0.451527 1.324243 -0.696055 0.028968 0.013697 0.012891 0.034539 0.003313 0.001475 -0.001088 0.003647 -0.020437 -0.007261 0.000035 0.007226 2.074203 2.554582 0.290156 0.402988 1.886484 0.359799 1.781541 -0.000000 54 H 11.659893 8.361120 6.167246 0.109857 1.373574 0.10004176E+02 0.10473777E+03 2.110310 1.897994 -1.311218 2.260283 0.993309 3.867290 11.492504 0.433256 1.350330 -0.693604 0.045988 -0.023636 0.004062 0.051866 -0.003697 0.003562 0.004139 0.024478 -0.028029 -0.013541 -0.004239 0.017781 2.262852 2.864366 -0.625492 -0.154612 2.229690 0.198788 1.694502 -0.000000 55 C 14.540385 -4.143935 8.342727 0.353736 36.232527 0.34233688E+03 0.75641630E+04 9.842913 6.334983 -0.133542 1.987017 0.999109 24.165000 66.844904 0.630566 0.439611 -1.052295 0.018891 -0.016859 0.008429 0.026686 0.028651 -0.043242 -0.032283 -0.003870 0.136782 -0.053291 -0.029620 0.082911 14.179284 20.423739 -7.274894 2.628152 14.626964 2.256679 7.487148 0.000001 56 C 12.050064 -1.414615 8.912757 0.068955 31.130286 0.36414105E+03 0.82136778E+04 8.727281 6.410270 0.251794 2.087650 0.999775 26.813577 76.223447 0.641688 0.423169 -1.056864 -0.024103 -0.036340 -0.008179 0.044367 0.045941 -0.009785 -0.012099 -0.025116 0.067300 -0.058845 0.012372 0.046474 10.711645 13.600916 -3.399130 1.646780 10.404165 3.265786 8.129853 -0.000001 57 C 13.230835 -2.149465 8.911195 -0.128253 36.763199 0.43262007E+03 0.10195445E+05 9.786120 7.031578 -0.056027 1.967201 0.999132 29.256821 85.217608 0.606424 0.428578 -1.052732 -0.010082 0.000078 -0.010155 0.014310 0.032834 -0.023206 -0.030037 -0.019130 0.076823 -0.047009 -0.014506 0.061515 12.364737 15.844143 -5.099355 1.177455 13.181258 3.671404 8.068810 -0.000001 58 C 13.346862 -3.278347 8.111592 0.073065 39.182807 0.39277622E+03 0.89328693E+04 10.077198 6.584234 -0.025188 2.011968 0.999045 25.839390 71.227043 0.650674 0.413901 -1.074149 -0.014509 0.014754 -0.015044 0.025584 0.015690 -0.023818 -0.004858 0.005680 0.017013 -0.025619 -0.006606 0.032226 14.210420 20.265206 -7.007319 3.274827 13.787673 2.424829 8.578381 -0.000001 59 C 12.280844 -3.676887 7.311990 -0.135260 37.446262 0.44129991E+03 0.10453884E+05 9.910433 7.106180 -0.069011 1.962107 0.999020 29.446097 86.047451 0.602549 0.429111 -1.052193 0.004092 0.007892 0.013786 0.016404 0.025389 -0.029726 -0.027396 -0.010076 0.079356 -0.039979 -0.020387 0.060366 12.494890 17.367033 -4.247897 3.547730 11.184310 2.484773 8.933327 -0.000001 60 C 11.098798 -2.943840 7.313552 0.105437 30.204203 0.35638631E+03 0.80216460E+04 8.653556 6.411807 0.029535 2.025624 0.999414 26.589968 76.313229 0.629061 0.432585 -1.047655 -0.005693 0.025814 0.050220 0.056753 0.028252 -0.018472 -0.013144 -0.023117 0.091761 -0.046734 0.000798 0.045936 10.562035 13.581894 -3.469853 2.240504 10.033507 2.576431 8.070703 -0.000001 61 C 3.997604 3.310952 7.274509 0.353743 36.232388 0.34233600E+03 0.75644318E+04 9.844074 6.335706 -0.133515 1.987031 0.999109 24.166569 66.858978 0.630396 0.439712 -1.052193 -0.022181 0.012203 -0.008431 0.026683 0.023495 0.016057 0.051594 -0.032994 0.136760 -0.053286 -0.029687 0.082973 14.180958 19.846012 -7.480775 -1.251994 15.208743 -3.230531 7.488117 0.000001 62 C 7.400926 1.872804 6.704479 0.068986 31.127546 0.36408914E+03 0.82123323E+04 8.727300 6.410099 0.251936 2.087711 0.999776 26.813502 76.225997 0.641644 0.423207 -1.056825 -0.026217 -0.034824 0.008175 0.044349 0.043620 0.008260 0.013456 -0.038244 0.067297 -0.058846 0.012163 0.046683 10.711984 12.896359 -3.649593 -2.529705 11.110022 -2.641059 8.129570 -0.000001 63 C 6.314516 2.741100 6.706041 -0.128266 36.757633 0.43249211E+03 0.10191915E+05 9.785385 7.030438 -0.055930 1.967230 0.999131 29.257714 85.224591 0.606472 0.428566 -1.052715 0.003470 -0.009450 0.010124 0.014277 0.031531 0.020787 0.032159 -0.026437 0.076777 -0.046991 -0.014850 0.061841 12.364242 16.680057 -4.802585 -3.068514 12.343800 -2.335012 8.068867 -0.000001 64 C 5.211530 2.474217 7.505644 0.073083 39.180254 0.39273498E+03 0.89319216E+04 10.077894 6.584523 -0.025122 2.011991 0.999043 25.840120 71.234868 0.650550 0.413981 -1.074070 0.018754 -0.008768 0.015059 0.025600 0.010392 -0.003281 0.024163 -0.024112 0.017031 -0.025593 -0.006719 0.032312 14.211547 18.912394 -7.484639 -1.195783 15.142074 -3.897110 8.580173 -0.000001 65 C 5.191129 1.336334 8.305246 -0.135243 37.425881 0.44094472E+03 0.10443671E+05 9.906880 7.103018 -0.068898 1.962148 0.999020 29.445454 86.046308 0.602704 0.429075 -1.052185 0.006099 0.006483 -0.013791 0.016413 0.022929 0.016083 0.037415 -0.024030 0.079322 -0.039991 -0.020668 0.060658 12.490393 14.537870 -5.242458 -1.163022 14.002106 -4.170837 8.931205 -0.000001 66 C 6.276264 0.466235 8.303684 0.105403 30.202158 0.35635326E+03 0.80208270E+04 8.653860 6.411974 0.029346 2.025564 0.999414 26.590776 76.318636 0.628975 0.432647 -1.047603 0.026237 0.003242 -0.050237 0.056769 0.029265 0.006364 0.022031 -0.017495 0.091667 -0.046751 0.000576 0.046175 10.562657 12.611670 -3.815098 -1.683119 11.005951 -2.969836 8.070349 -0.000001 67 C -2.457051 9.124900 14.264783 0.353753 36.233679 0.34233898E+03 0.75643127E+04 9.843536 6.335265 -0.133360 1.987081 0.999109 24.165511 66.849415 0.630505 0.439647 -1.052260 0.008524 -0.002533 0.025171 0.026695 -0.002039 -0.018054 0.003352 0.110426 -0.151171 -0.053237 -0.029671 0.082908 14.180359 5.057446 -0.076712 0.510672 12.131247 -0.738436 25.352383 0.000001 68 C -2.448153 8.150175 10.655640 0.068994 31.127121 0.36411293E+03 0.82129051E+04 8.726820 6.410187 0.251953 2.087716 0.999777 26.812674 76.220849 0.641666 0.423191 -1.056848 0.018482 0.040291 0.001246 0.044345 0.011801 -0.002768 -0.002147 0.024798 -0.175670 -0.058678 0.012174 0.046503 10.710845 4.764493 -1.142095 -0.657753 11.629645 0.008746 15.738398 -0.000001 69 C -2.496599 8.084367 12.044012 -0.128225 36.769199 0.43275993E+03 0.10199297E+05 9.786908 7.032641 -0.056076 1.967184 0.999131 29.255829 85.209712 0.606404 0.428569 -1.052765 -0.005008 0.010572 -0.008301 0.014344 0.010802 -0.002351 -0.000512 0.073173 -0.140190 -0.046784 -0.014782 0.061566 12.365761 4.999786 -0.663719 -0.689567 12.329401 1.034888 19.768096 -0.000001 70 C -2.655981 9.243905 12.790516 0.073051 39.181841 0.39277046E+03 0.89326903E+04 10.076995 6.584159 -0.025276 2.011940 0.999043 25.839488 71.226718 0.650683 0.413898 -1.074153 -0.014409 0.005696 -0.020355 0.025581 0.008473 -0.018121 0.003199 0.031709 -0.049765 -0.025577 -0.006641 0.032218 14.210266 5.183127 -0.930940 0.625675 12.734018 -1.321382 24.713653 -0.000001 71 C -2.765642 10.473758 12.150210 -0.135234 37.432442 0.44110841E+03 0.10448169E+05 9.907353 7.104095 -0.068930 1.962134 0.999020 29.444396 86.036412 0.602709 0.429046 -1.052238 0.006156 -0.015140 -0.001189 0.016387 0.006690 -0.008961 0.002010 0.079468 -0.115854 -0.039792 -0.020586 0.060378 12.490580 5.190216 -1.214050 0.328041 12.977928 -2.064346 19.303595 -0.000001 72 C -2.715921 10.541370 10.761837 0.105416 30.205529 0.35642752E+03 0.80228374E+04 8.654327 6.412652 0.029467 2.025599 0.999415 26.590845 76.318001 0.628947 0.432649 -1.047612 0.030741 -0.043532 -0.019546 0.056763 0.000030 -0.005197 0.005676 0.045646 -0.136797 -0.046584 0.000665 0.045919 10.562917 4.826399 -1.191694 -0.019257 11.189170 -0.616613 15.673183 -0.000001 73 C -3.329326 9.741511 1.352453 0.353756 36.235008 0.34234376E+03 0.75644649E+04 9.843904 6.335374 -0.133531 1.987027 0.999109 24.165500 66.850175 0.630488 0.439656 -1.052252 -0.005249 0.007189 -0.025148 0.026677 -0.036282 -0.009118 0.015971 -0.083313 -0.151158 -0.053224 -0.029684 0.082909 14.181052 11.394124 2.163543 0.866466 5.795411 -0.235289 25.353622 0.000001 74 C -4.251225 9.425064 4.961596 0.069024 31.126691 0.36410382E+03 0.82125673E+04 8.726375 6.409842 0.251976 2.087723 0.999777 26.812237 76.216538 0.641729 0.423156 -1.056880 0.031809 0.030872 -0.001249 0.044345 0.001377 0.001260 0.003522 -0.034168 -0.175613 -0.058677 0.012147 0.046529 10.710267 11.584247 1.269185 -0.226939 4.809202 0.617228 15.737351 -0.000001 75 C -4.297139 9.357426 3.573224 -0.128258 36.770449 0.43277817E+03 0.10199831E+05 9.787088 7.032771 -0.056129 1.967173 0.999132 29.255925 85.210322 0.606401 0.428567 -1.052767 0.011605 -0.001182 0.008313 0.014325 -0.014595 -0.000085 0.002658 -0.070552 -0.140175 -0.046794 -0.014808 0.061602 12.365964 11.932341 1.787262 -1.204867 5.397089 0.305334 19.768463 -0.000001 76 C -3.150798 9.593653 2.826720 0.073055 39.179717 0.39273963E+03 0.89319313E+04 10.077044 6.584145 -0.025261 2.011943 0.999044 25.840212 71.231545 0.650639 0.413929 -1.074119 0.010177 -0.011687 0.020355 0.025583 -0.003375 -0.008979 0.016094 -0.035289 -0.049725 -0.025540 -0.006702 0.032243 14.210478 12.479653 1.648782 1.455031 5.437021 -0.149263 24.714762 -0.000001 77 C -1.954718 9.900223 3.467026 -0.135221 37.439104 0.44121642E+03 0.10451293E+05 9.908883 7.105351 -0.068949 1.962129 0.999018 29.444165 86.036065 0.602611 0.429092 -1.052217 -0.016342 0.000801 0.001236 0.016408 -0.019756 -0.004682 0.008045 -0.070217 -0.115907 -0.039775 -0.020642 0.060416 12.492758 12.876723 1.503157 2.058928 5.293289 0.379441 19.308263 -0.000001 78 C -1.907528 9.969663 4.855399 0.105403 30.203410 0.35638706E+03 0.80216588E+04 8.653380 6.411818 0.029529 2.025621 0.999415 26.590397 76.314188 0.629060 0.432585 -1.047656 -0.051288 0.014477 0.019564 0.056769 -0.014340 -0.006912 0.003231 -0.035496 -0.136868 -0.046569 0.000625 0.045943 10.561723 11.231206 1.072851 0.577100 4.783885 0.224054 15.670078 -0.000001 79 C 8.164780 0.280557 15.034713 0.353749 36.233754 0.34233981E+03 0.75643326E+04 9.843533 6.335262 -0.133260 1.987111 0.999108 24.165552 66.849449 0.630507 0.439646 -1.052261 0.018905 0.015727 0.010390 0.026696 -0.051782 -0.003137 -0.012561 -0.081656 -0.096616 -0.053236 -0.029670 0.082906 14.180361 20.425851 5.914101 4.986419 7.318291 1.963301 14.796941 0.000001 80 C 5.674424 -0.590468 12.386030 0.068994 31.127209 0.36411326E+03 0.82129207E+04 8.726849 6.410192 0.251898 2.087699 0.999776 26.812741 76.221270 0.641665 0.423191 -1.056847 -0.024137 0.011070 0.035515 0.044345 -0.031441 -0.034753 -0.002919 -0.051421 -0.011521 -0.058679 0.012177 0.046502 10.710891 13.598490 3.124653 2.120817 5.869719 -0.648109 12.664463 -0.000001 81 C 6.855203 -0.224390 13.023213 -0.128223 36.769468 0.43276284E+03 0.10199392E+05 9.787000 7.032697 -0.056079 1.967184 0.999131 29.255888 85.210257 0.606396 0.428573 -1.052762 -0.010090 -0.008880 0.005004 0.014342 -0.036544 -0.016649 0.002791 -0.066770 -0.066129 -0.046789 -0.014783 0.061572 12.365897 15.844520 3.568792 3.831284 6.167763 0.379175 15.085408 -0.000001 82 C 6.971249 -0.352412 14.400653 0.073052 39.181851 0.39277039E+03 0.89326869E+04 10.076991 6.584154 -0.025254 2.011946 0.999042 25.839492 71.226690 0.650684 0.413897 -1.074154 -0.014503 -0.020408 -0.005247 0.025581 -0.028464 -0.001604 -0.002395 -0.007032 -0.021140 -0.025577 -0.006640 0.032218 14.210269 20.265641 6.339724 4.432192 7.780666 1.043681 14.584500 -0.000001 83 C 5.905241 -0.845611 15.145595 -0.135235 37.432152 0.44110479E+03 0.10448052E+05 9.907268 7.104040 -0.068925 1.962136 0.999020 29.444279 86.035687 0.602715 0.429042 -1.052241 0.004113 0.007983 -0.013703 0.016384 -0.038447 -0.006919 -0.001051 -0.059822 -0.069696 -0.039794 -0.020586 0.060380 12.490465 17.358692 5.193269 1.905015 7.341299 -0.267690 12.771406 -0.000001 84 C 4.723186 -1.210788 14.509974 0.105422 30.205479 0.35642608E+03 0.80228051E+04 8.654348 6.412660 0.029512 2.025615 0.999415 26.590825 76.318199 0.628943 0.432651 -1.047609 -0.005687 0.030597 -0.047473 0.056764 -0.030150 -0.015072 -0.008057 -0.060245 -0.019513 -0.046589 0.000661 0.045928 10.562945 13.582283 3.674800 1.887064 6.330395 -0.437698 11.776158 -0.000001 85 C -2.378080 -4.372047 9.112657 0.353751 36.235033 0.34234513E+03 0.75644986E+04 9.843885 6.335375 -0.133482 1.987040 0.999109 24.165550 66.850209 0.630490 0.439655 -1.052254 -0.022177 -0.013403 -0.006348 0.026679 0.002178 -0.028341 -0.048184 -0.027228 0.154139 -0.053225 -0.029693 0.082917 14.180999 19.845804 2.656690 7.104605 12.216201 4.958654 10.480993 0.000002 86 C 1.025262 -4.146618 10.643146 0.069017 31.126594 0.36410272E+03 0.82125282E+04 8.726321 6.409804 0.251920 2.087705 0.999776 26.812203 76.216129 0.641736 0.423152 -1.056883 -0.026171 0.024486 0.026110 0.044342 -0.014630 -0.041769 -0.012830 -0.037486 0.069521 -0.058673 0.012148 0.046525 10.710197 12.894652 -0.367769 4.423743 11.160307 2.609488 8.075633 -0.000001 87 C -0.061158 -4.579421 9.890396 -0.128259 36.770340 0.43277687E+03 0.10199789E+05 9.787051 7.032746 -0.056145 1.967167 0.999132 29.255913 85.210152 0.606404 0.428565 -1.052768 0.003478 0.013538 0.003131 0.014324 0.002228 -0.037537 -0.026721 -0.017463 0.103810 -0.046801 -0.014804 0.061604 12.365910 16.686628 -0.256153 5.695809 11.156900 3.016502 9.254202 -0.000001 88 C -1.164146 -3.753505 9.721729 0.073061 39.179583 0.39273871E+03 0.89319070E+04 10.077038 6.584152 -0.025198 2.011963 0.999044 25.840153 71.231415 0.650636 0.413930 -1.074118 0.018739 0.017420 0.000057 0.025585 -0.008043 -0.007299 -0.010446 -0.000533 0.087749 -0.025545 -0.006706 0.032251 14.210449 18.912522 2.710036 7.081179 13.591819 4.789669 10.127007 -0.000001 89 C -1.184540 -2.492082 10.307376 -0.135225 37.438547 0.44121019E+03 0.10451090E+05 9.908713 7.105246 -0.069000 1.962114 0.999018 29.443972 86.034776 0.602623 0.429086 -1.052223 0.006075 -0.015185 0.001311 0.016408 0.002470 -0.027718 -0.030427 -0.012411 0.114382 -0.039776 -0.020638 0.060414 12.492517 14.538583 1.619114 5.123219 13.813626 4.283887 9.125342 -0.000001 90 C -0.099394 -2.058378 11.061688 0.105407 30.203002 0.35638165E+03 0.80214967E+04 8.653258 6.411734 0.029463 2.025601 0.999414 26.590199 76.313122 0.629070 0.432581 -1.047660 0.026246 -0.045120 0.022322 0.056771 -0.009120 -0.028371 -0.026867 -0.026330 0.065448 -0.046573 0.000628 0.045945 10.561559 12.608119 0.450233 4.143879 11.377300 2.756582 7.699257 -0.000001 91 C 3.918554 16.807787 0.582523 0.353737 36.232783 0.34233868E+03 0.75642140E+04 9.842961 6.334997 -0.133392 1.987064 0.999108 24.165091 66.845242 0.630565 0.439611 -1.052295 0.008534 0.023058 -0.010387 0.026691 -0.014600 0.010847 0.007219 0.128598 -0.096615 -0.053287 -0.029620 0.082907 14.179385 5.057142 0.480591 -0.188891 22.684520 -5.355544 14.796492 0.000001 92 C 3.927487 14.169565 3.231206 0.068960 31.130439 0.36414254E+03 0.82137300E+04 8.727353 6.410314 0.251804 2.087655 0.999776 26.813625 76.223975 0.641680 0.423174 -1.056860 0.018488 -0.019030 -0.035561 0.044368 -0.008297 -0.008721 0.033927 0.079523 -0.011603 -0.058849 0.012373 0.046476 10.711746 4.764570 0.001602 1.317876 14.706728 -1.783092 12.663940 -0.000001 93 C 3.879032 15.404828 2.594023 -0.128252 36.763411 0.43262231E+03 0.10195517E+05 9.786174 7.031607 -0.056037 1.967198 0.999132 29.256894 85.218075 0.606421 0.428580 -1.052731 -0.004969 -0.012448 -0.005009 0.014309 -0.007417 -0.007995 0.015029 0.097848 -0.066121 -0.047013 -0.014507 0.061519 12.364821 4.999127 -0.264907 0.919462 17.012561 -3.734616 15.082775 -0.000001 94 C 3.719632 15.471538 1.216583 0.073061 39.183047 0.39277818E+03 0.89329243E+04 10.077225 6.584238 -0.025161 2.011975 0.999044 25.839488 71.227331 0.650676 0.413899 -1.074150 -0.014400 -0.020482 0.005259 0.025584 -0.019932 0.001782 0.002413 0.041260 -0.021132 -0.025618 -0.006604 0.032222 14.210490 5.183156 1.007452 0.493482 22.862928 -4.525583 14.585385 -0.000001 95 C 3.609961 14.302082 0.471641 -0.135259 37.446703 0.44130515E+03 0.10454048E+05 9.910565 7.106271 -0.068966 1.962122 0.999020 29.446212 86.048165 0.602539 0.429117 -1.052189 0.006172 0.006521 0.013726 0.016401 -0.011109 -0.001148 0.007152 0.094824 -0.069768 -0.039982 -0.020389 0.060370 12.495078 5.191811 0.891812 0.887405 19.519895 -1.706844 12.773527 -0.000001 96 C 3.659691 13.065917 1.107262 0.105440 30.204493 0.35638977E+03 0.80217566E+04 8.653665 6.411879 0.029640 2.025658 0.999415 26.590129 76.314262 0.629050 0.432590 -1.047650 0.030734 0.004826 0.047465 0.056752 -0.004497 0.002740 0.017123 0.084731 -0.019613 -0.046738 0.000798 0.045941 10.562179 4.825935 0.579573 1.041537 15.086416 -1.630871 11.774186 -0.000001 97 C 3.046358 5.317131 6.504579 0.353747 36.232352 0.34233550E+03 0.75644185E+04 9.844070 6.335703 -0.133457 1.987050 0.999109 24.166546 66.858922 0.630396 0.439713 -1.052193 -0.005242 -0.025383 0.006353 0.026687 0.010237 0.036046 0.042843 0.018460 0.154074 -0.053287 -0.029690 0.082977 14.180952 11.394243 -0.332047 -2.306680 20.667654 -8.351041 10.480959 0.000001 98 C 2.124439 8.600950 4.974090 0.068985 31.127488 0.36408869E+03 0.82123156E+04 8.727284 6.410095 0.251945 2.087714 0.999776 26.813459 76.225728 0.641645 0.423207 -1.056826 0.031830 -0.016548 -0.026072 0.044348 0.000380 -0.001698 0.043851 0.047573 0.069556 -0.058844 0.012161 0.046683 10.711961 11.584580 -0.829753 -0.986670 12.473566 -5.042768 8.077736 -0.000001 99 C 2.078534 7.432410 5.726840 -0.128267 36.757400 0.43248925E+03 0.10191823E+05 9.785298 7.030380 -0.055987 1.967212 0.999130 29.257665 85.224134 0.606479 0.428562 -1.052718 0.011564 0.007769 -0.003121 0.014277 0.007225 0.012868 0.044538 0.010778 0.103695 -0.046994 -0.014846 0.061840 12.364122 11.933994 -1.934051 -0.948221 15.905510 -6.373936 9.252863 -0.000001 100 C 3.224877 6.667807 5.895507 0.073084 39.180330 0.39273569E+03 0.89319443E+04 10.077918 6.584538 -0.025069 2.012008 0.999042 25.840134 71.234997 0.650547 0.413982 -1.074069 0.010178 0.023493 -0.000066 0.025603 -0.006084 0.007493 0.010456 0.010516 0.087780 -0.025594 -0.006721 0.032315 14.211586 12.485076 0.434293 -2.156127 20.022955 -8.271588 10.126726 -0.000001 101 C 4.420950 7.069038 5.309860 -0.135245 37.426035 0.44094731E+03 0.10443746E+05 9.906916 7.103052 -0.068916 1.962143 0.999020 29.445503 86.046466 0.602701 0.429076 -1.052184 -0.016349 0.000685 -0.001281 0.016413 0.005802 0.019623 0.036530 0.006522 0.114324 -0.039993 -0.020666 0.060659 12.490440 12.877258 1.026901 -2.329222 15.471604 -6.255819 9.122460 -0.000001 102 C 4.468130 8.236677 4.555548 0.105402 30.202111 0.35635313E+03 0.80208194E+04 8.653834 6.411962 0.029343 2.025563 0.999414 26.590767 76.318464 0.628978 0.432646 -1.047604 -0.051292 0.009694 -0.022312 0.056769 0.001146 0.016016 0.035919 0.031876 0.065460 -0.046755 0.000582 0.046173 10.562620 11.230616 -0.038358 -1.216657 12.757116 -4.827125 7.700129 -0.000001 103 C 1.789080 3.863673 7.857031 0.353743 36.232427 0.34233634E+03 0.75644400E+04 9.844071 6.335703 -0.133493 1.987038 0.999109 24.166594 66.859019 0.630397 0.439712 -1.052194 0.018905 0.001119 -0.018804 0.026688 0.023170 0.046450 0.044940 -0.025701 0.071275 -0.053285 -0.029688 0.082973 14.180953 20.425900 1.361494 -7.615220 11.228031 -4.220642 10.888928 0.000001 104 C -0.701249 2.005378 9.935686 0.068987 31.127523 0.36408906E+03 0.82123255E+04 8.727277 6.410086 0.251960 2.087717 0.999775 26.813516 76.225884 0.641647 0.423206 -1.056827 -0.024095 0.025242 -0.027369 0.044349 -0.014373 0.044758 0.015272 -0.030287 0.051708 -0.058847 0.012162 0.046685 10.711952 13.602359 0.273787 -3.767853 11.525978 -2.617574 7.007520 -0.000001 105 C 0.479522 2.374150 9.300064 -0.128270 36.757522 0.43249117E+03 0.10191880E+05 9.785318 7.030394 -0.055981 1.967214 0.999131 29.257722 85.224340 0.606479 0.428562 -1.052718 -0.010063 0.008707 0.005168 0.014276 0.003841 0.040131 0.027651 -0.014458 0.090630 -0.046993 -0.014849 0.061842 12.364149 15.844067 1.528230 -5.004380 12.525884 -4.048719 8.722497 -0.000001 106 C 0.595560 3.631054 8.722226 0.073082 39.180390 0.39273633E+03 0.89319598E+04 10.077915 6.584535 -0.025076 2.012005 0.999042 25.840164 71.235016 0.650549 0.413981 -1.074070 -0.014522 0.005662 0.020311 0.025603 0.012844 0.025499 0.007399 0.001466 0.004360 -0.025593 -0.006718 0.032311 14.211582 20.265395 0.666301 -7.705499 11.983702 -3.468782 10.385649 -0.000001 107 C -0.470448 4.522793 8.776887 -0.135241 37.425952 0.44094575E+03 0.10443697E+05 9.906882 7.103023 -0.068921 1.962140 0.999020 29.445505 86.046362 0.602705 0.429074 -1.052186 0.004079 -0.015899 -0.000046 0.016414 0.013210 0.036943 0.028798 -0.012147 0.073286 -0.039994 -0.020666 0.060660 12.490397 17.356730 -0.946864 -5.449350 11.647759 -2.218582 8.466701 -0.000001 108 C -1.652494 4.154923 9.410946 0.105397 30.202368 0.35635642E+03 0.80209166E+04 8.653903 6.412007 0.029352 2.025566 0.999414 26.590900 76.319108 0.628973 0.432648 -1.047602 -0.005692 -0.056415 -0.002760 0.056768 0.002020 0.033798 0.021499 -0.037311 0.049284 -0.046752 0.000578 0.046173 10.562712 13.582363 -0.203051 -4.126299 10.793162 -2.139310 7.312609 -0.000001 109 C -8.753687 1.061390 14.847306 0.353739 36.232674 0.34233790E+03 0.75641941E+04 9.842947 6.334997 -0.133404 1.987060 0.999109 24.165055 66.845171 0.630564 0.439612 -1.052294 -0.022193 0.001203 0.014778 0.026691 -0.025626 0.012338 -0.003296 -0.116549 -0.113840 -0.053289 -0.029621 0.082910 14.179350 19.843660 4.823888 -5.852170 6.619826 -1.727749 16.074564 0.000001 110 C -5.350358 2.274109 13.886846 0.068961 31.130584 0.36414464E+03 0.82137903E+04 8.727393 6.410346 0.251888 2.087681 0.999776 26.813676 76.224218 0.641676 0.423175 -1.056859 -0.026225 0.010337 -0.034261 0.044367 -0.028870 0.033708 -0.000331 -0.060607 0.000134 -0.058848 0.012372 0.046476 10.711796 12.895994 4.015372 -1.894679 6.587453 0.030511 12.651942 -0.000001 111 C -6.436768 1.838616 14.638035 -0.128253 36.763216 0.43261981E+03 0.10195439E+05 9.786115 7.031564 -0.056084 1.967183 0.999132 29.256834 85.217684 0.606426 0.428577 -1.052733 0.003435 -0.004056 -0.013286 0.014310 -0.033601 0.017033 -0.005029 -0.072927 -0.062766 -0.047011 -0.014506 0.061516 12.364741 16.682234 5.059289 -2.625145 7.116156 -0.683840 13.295833 -0.000001 112 C -7.539765 1.279583 14.007099 0.073063 39.182890 0.39277700E+03 0.89328880E+04 10.077191 6.584224 -0.025192 2.011966 0.999044 25.839442 71.227100 0.650678 0.413899 -1.074151 0.018746 -0.008646 -0.015113 0.025584 -0.002299 0.010703 -0.013581 -0.042318 -0.037511 -0.025620 -0.006605 0.032225 14.210424 18.911747 4.777396 -5.885713 6.845192 -0.893778 16.874333 -0.000001 113 C -7.560177 1.156043 12.621850 -0.135256 37.446558 0.44130390E+03 0.10454010E+05 9.910522 7.106242 -0.068980 1.962118 0.999020 29.446179 86.048007 0.602542 0.429115 -1.052190 0.006075 0.008694 0.012511 0.016402 -0.025248 0.011885 -0.006611 -0.076997 -0.079369 -0.039983 -0.020388 0.060371 12.495013 14.541360 3.628162 -3.964051 6.588587 -0.111698 16.355091 -0.000001 114 C -6.475041 1.592438 11.869099 0.105435 30.204391 0.35638921E+03 0.80217324E+04 8.653615 6.411851 0.029564 2.025634 0.999415 26.590068 76.313771 0.629055 0.432587 -1.047653 0.026235 0.041874 0.027911 0.056752 -0.020017 0.022203 0.005173 -0.064251 -0.048375 -0.046734 0.000797 0.045937 10.562109 12.608786 3.363852 -2.461878 6.231647 0.214318 12.845895 -0.000001 115 C 10.294161 1.117160 0.769930 0.353750 36.235260 0.34234680E+03 0.75645463E+04 9.843930 6.335393 -0.133402 1.987065 0.999108 24.165615 66.850479 0.630489 0.439655 -1.052253 0.008525 -0.020507 -0.014786 0.026680 0.016692 0.007283 -0.010453 0.122865 -0.113815 -0.053222 -0.029692 0.082914 14.181088 5.057629 -0.403876 -0.321765 21.408852 6.094369 16.076783 0.000001 116 C 10.303107 4.730107 1.730390 0.069025 31.126988 0.36410722E+03 0.82126723E+04 8.726466 6.409895 0.252003 2.087732 0.999776 26.812371 76.217326 0.641722 0.423159 -1.056877 0.018504 -0.021220 0.034260 0.044344 -0.003393 0.011674 -0.031461 0.083430 0.000149 -0.058678 0.012150 0.046528 10.710392 4.764287 1.140495 -0.660255 14.717633 1.774782 12.649256 -0.000001 117 C 10.254643 3.560651 0.979201 -0.128259 36.770559 0.43277905E+03 0.10199861E+05 9.787120 7.032782 -0.056146 1.967167 0.999132 29.255958 85.210581 0.606399 0.428568 -1.052766 -0.004985 0.001927 0.013289 0.014324 -0.003215 0.010640 -0.014096 0.099034 -0.062758 -0.046799 -0.014807 0.061606 12.366019 4.999871 0.928975 -0.230056 18.804506 2.704016 13.293679 -0.000001 118 C 10.095250 2.334404 1.610137 0.073058 39.179663 0.39273922E+03 0.89319165E+04 10.077022 6.584134 -0.025255 2.011943 0.999044 25.840203 71.231414 0.650641 0.413928 -1.074120 -0.014410 0.014777 0.015116 0.025583 0.011503 0.016416 -0.005456 0.035773 -0.037500 -0.025545 -0.006702 0.032247 14.210440 5.183192 -0.076468 -1.119024 20.574551 5.848999 16.873577 -0.000001 119 C 9.985598 2.274006 2.995386 -0.135219 37.438676 0.44121114E+03 0.10451127E+05 9.908758 7.105264 -0.068958 1.962128 0.999018 29.444010 86.035185 0.602621 0.429087 -1.052221 0.006202 0.008638 -0.012493 0.016406 0.004568 0.010375 -0.008761 0.091626 -0.079391 -0.039778 -0.020641 0.060418 12.492584 5.191027 0.322502 -1.215704 15.935147 3.774393 16.351579 -0.000001 120 C 10.035338 3.442560 3.748137 0.105405 30.203251 0.35638478E+03 0.80215943E+04 8.653349 6.411793 0.029497 2.025613 0.999415 26.590313 76.313871 0.629062 0.432585 -1.047656 0.030747 0.038708 -0.027914 0.056770 0.004634 0.002676 -0.022471 0.075144 -0.048370 -0.046570 0.000621 0.045949 10.561679 4.825897 0.612208 -1.022641 14.013948 2.249635 12.845193 -0.000001 121 C 9.422058 11.991205 7.760205 0.353750 36.233561 0.34233884E+03 0.75643043E+04 9.843496 6.335255 -0.133392 1.987070 0.999109 24.165488 66.849201 0.630507 0.439646 -1.052262 -0.005232 0.018205 0.018814 0.026697 0.026096 -0.026840 -0.058721 -0.009157 0.071311 -0.053238 -0.029670 0.082908 14.180273 11.393446 -1.832008 1.440359 20.259308 8.586023 10.888066 0.000001 122 C 8.500112 9.023833 5.681550 0.068989 31.127042 0.36411197E+03 0.82128699E+04 8.726755 6.410137 0.251909 2.087700 0.999776 26.812710 76.220641 0.641675 0.423186 -1.056852 0.031827 -0.014348 0.027342 0.044344 -0.001650 0.000652 -0.047081 0.041676 0.051712 -0.058677 0.012176 0.046502 10.710760 11.584649 -0.437552 1.212902 13.540630 4.423664 7.007000 -0.000001 123 C 8.454216 10.260011 6.317172 -0.128229 36.769177 0.43276017E+03 0.10199301E+05 9.786894 7.032636 -0.056096 1.967177 0.999131 29.255839 85.209651 0.606405 0.428569 -1.052766 0.011636 -0.006587 -0.005189 0.014342 0.007557 -0.012487 -0.046809 0.006448 0.090634 -0.046786 -0.014782 0.061568 12.365738 11.932162 0.150455 2.150554 16.439692 6.070197 8.725361 -0.000001 124 C 9.600567 10.788387 6.895010 0.073055 39.181723 0.39276982E+03 0.89326715E+04 10.076982 6.584161 -0.025235 2.011953 0.999043 25.839441 71.226560 0.650682 0.413899 -1.074153 0.010174 -0.011788 -0.020297 0.025582 0.009531 0.001604 -0.026432 -0.017280 0.004343 -0.025578 -0.006643 0.032221 14.210224 12.480164 -2.083968 0.700848 19.765140 8.421638 10.385367 -0.000001 125 C 10.796639 10.080586 6.840349 -0.135234 37.431857 0.44110136E+03 0.10447941E+05 9.907159 7.103967 -0.068992 1.962114 0.999019 29.444239 86.035169 0.602725 0.429037 -1.052245 -0.016326 -0.001408 0.000063 0.016387 0.014109 -0.014678 -0.044174 -0.007171 0.073283 -0.039794 -0.020583 0.060377 12.490308 12.875469 -2.531711 0.273992 16.128601 5.877374 8.466854 -0.000001 126 C 10.843810 8.843507 6.206290 0.105414 30.205401 0.35642564E+03 0.80227799E+04 8.654280 6.412618 0.029414 2.025583 0.999415 26.590784 76.317608 0.628951 0.432646 -1.047614 -0.051289 -0.024167 0.002762 0.056764 0.013295 -0.008862 -0.038818 0.026481 0.049277 -0.046586 0.000664 0.045922 10.562854 11.231176 -1.034259 0.641551 13.144694 4.603070 7.312691 -0.000001 127 N 8.242562 12.698103 7.641514 -0.369880 44.311423 0.53322776E+03 0.12852045E+05 10.279407 7.297341 0.596269 2.193803 0.999580 28.740056 76.806254 0.678577 0.374496 -1.121773 0.110024 0.049827 0.069110 0.139155 -0.059936 -0.100464 -0.047151 -0.119750 0.033679 -0.161522 0.076183 0.085340 13.679811 13.637157 -7.393760 -0.714343 19.440165 5.038309 7.962109 -0.000002 128 N 10.984046 -1.813155 8.113154 -0.214055 42.711182 0.58487985E+03 0.14567921E+05 10.445304 7.974449 -0.275316 1.931950 0.998085 28.561245 80.102971 0.603128 0.407724 -1.087533 0.094206 -0.105533 0.019831 0.142847 0.044848 0.015818 0.014774 -0.017960 0.078070 -0.058853 0.007733 0.051120 12.873100 15.829230 -3.453614 2.914052 12.356531 3.663775 10.433537 -0.000001 129 N 2.848713 2.987264 7.975722 -0.369879 44.312796 0.53322247E+03 0.12852835E+05 10.282308 7.299122 0.596237 2.193793 0.999579 28.743928 76.837874 0.678190 0.374683 -1.121551 0.010315 0.120357 -0.069115 0.139173 -0.009007 0.011023 0.110528 0.168511 0.033580 -0.161620 0.076196 0.085423 13.684107 23.450261 -3.927816 -4.990563 9.637409 -1.006619 7.964652 -0.000002 130 N 7.380525 0.734921 7.504082 -0.214043 42.711078 0.58484943E+03 0.14567287E+05 10.446219 7.974865 -0.275465 1.931910 0.998084 28.561912 80.110805 0.603028 0.407787 -1.087467 -0.130901 0.053641 -0.019824 0.142848 0.040509 -0.008539 -0.019640 -0.042425 0.078046 -0.058837 0.007951 0.050886 12.874651 14.915547 -3.778932 -2.483164 13.274108 -3.968582 10.434297 -0.000001 131 N 3.881576 -7.745990 15.015972 -0.369900 44.313920 0.53325355E+03 0.12853194E+05 10.280866 7.298258 0.596276 2.193799 0.999579 28.742028 76.820365 0.678411 0.374573 -1.121684 -0.003738 -0.124999 0.061078 0.139173 0.007077 -0.000584 0.094117 0.199823 0.093211 -0.161633 0.076274 0.085359 13.682030 5.330753 -0.021022 0.150967 13.169116 6.263159 22.546220 -0.000002 132 N -2.557814 9.380029 10.015333 -0.214070 42.709302 0.58487101E+03 0.14567795E+05 10.445332 7.974671 -0.275403 1.931914 0.998084 28.561927 80.107819 0.603081 0.407753 -1.087503 0.034518 0.014503 0.137830 0.142824 -0.004019 -0.000104 -0.007713 -0.041880 -0.174215 -0.058622 0.007724 0.050898 12.872945 5.968637 -1.640663 -0.065253 14.721862 -0.547985 17.928336 -0.000001 133 N -2.221239 10.094052 0.601264 -0.369872 44.310266 0.53320965E+03 0.12851635E+05 10.279610 7.297461 0.596329 2.193817 0.999579 28.740572 76.810356 0.678530 0.374522 -1.121743 -0.116610 -0.045190 -0.061084 0.139180 -0.057288 -0.088815 -0.030674 -0.164382 0.093244 -0.161535 0.076212 0.085322 13.680180 12.310479 2.446856 -5.854281 6.187773 -2.229815 22.542288 -0.000002 134 N -3.055144 9.731633 5.601903 -0.214090 42.709681 0.58488237E+03 0.14567971E+05 10.444918 7.974419 -0.275366 1.931924 0.998084 28.561648 80.103559 0.603135 0.407719 -1.087539 0.002183 0.037396 -0.137835 0.142834 0.010023 0.007380 0.002859 0.037568 -0.174259 -0.058667 0.007767 0.050900 12.872287 14.780583 1.474835 0.495646 5.909774 0.244219 17.926504 -0.000001 135 N 14.618170 9.285268 0.799602 -0.369900 44.314086 0.53325520E+03 0.12853245E+05 10.280893 7.298270 0.596254 2.193790 0.999580 28.742078 76.820554 0.678410 0.374573 -1.121684 0.110044 0.034927 -0.077724 0.139178 -0.057018 0.102238 0.042325 -0.128270 0.008044 -0.161630 0.076271 0.085359 13.682075 13.639637 3.078846 6.761692 6.469229 2.451341 20.937360 -0.000002 136 N 4.608416 -1.083667 13.130972 -0.214077 42.709771 0.58487784E+03 0.14568017E+05 10.445428 7.974730 -0.275402 1.931913 0.998084 28.562104 80.108633 0.603077 0.407754 -1.087501 0.094195 0.069913 0.081474 0.142823 -0.008711 -0.046569 -0.020212 -0.027672 0.048866 -0.058621 0.007720 0.050901 12.873073 15.828905 4.249895 1.535152 7.741279 -0.998931 15.049034 -0.000001 137 N -3.526972 -3.602935 9.042380 -0.369867 44.309468 0.53319922E+03 0.12851316E+05 10.279475 7.297381 0.596273 2.193801 0.999579 28.740352 76.809462 0.678535 0.374521 -1.121744 0.010300 -0.120039 -0.069679 0.139178 0.014073 0.002355 -0.098894 0.188445 0.093576 -0.161536 0.076212 0.085324 13.679975 23.442962 -2.357350 5.894708 9.251865 1.227015 8.345099 -0.000002 138 N 1.004869 -2.885195 11.228793 -0.214086 42.709603 0.58488093E+03 0.14567932E+05 10.444931 7.974431 -0.275370 1.931924 0.998084 28.561582 80.103467 0.603132 0.407721 -1.087537 -0.130898 -0.043963 -0.036531 0.142834 -0.027623 -0.030680 0.002274 -0.072747 -0.013046 -0.058670 0.007769 0.050900 12.872301 14.912348 -0.261569 4.512543 14.579186 3.212995 9.125369 -0.000001 139 N -2.494031 7.860783 14.817634 -0.369884 44.312369 0.53323904E+03 0.12852396E+05 10.279584 7.297440 0.596330 2.193822 0.999580 28.740271 76.807264 0.678568 0.374499 -1.121771 -0.003743 0.115378 0.077705 0.139155 -0.004037 -0.005751 -0.110363 0.171489 0.008024 -0.161518 0.076182 0.085336 13.680089 5.330144 0.141213 -0.057252 14.775682 -7.190879 20.934441 -0.000002 140 N 3.817816 13.000109 2.486264 -0.214067 42.711693 0.58488813E+03 0.14568175E+05 10.445356 7.974480 -0.275277 1.931958 0.998085 28.561498 80.103741 0.603129 0.407721 -1.087535 0.034535 0.112132 -0.081480 0.142847 0.001924 0.003651 0.050875 0.032510 0.048845 -0.058850 0.007726 0.051124 12.873178 5.968497 0.764178 1.453436 17.602281 -1.113139 15.048754 -0.000001 141 N 4.154446 4.490312 6.574856 -0.369883 44.313011 0.53322575E+03 0.12852936E+05 10.282352 7.299152 0.596265 2.193802 0.999580 28.743980 76.838124 0.678188 0.374684 -1.121550 -0.116604 -0.030284 0.069675 0.139170 -0.048301 0.094115 0.030850 -0.164222 0.093383 -0.161617 0.076196 0.085421 13.684170 12.314053 -6.295360 0.808163 20.390937 -5.968844 8.347521 -0.000002 142 N 3.320511 9.002181 4.388443 -0.214043 42.711059 0.58484965E+03 0.14567287E+05 10.446192 7.974852 -0.275432 1.931919 0.998084 28.561929 80.110706 0.603031 0.407786 -1.087469 0.002160 -0.138078 0.036546 0.142849 0.001366 -0.012260 0.028350 0.091374 -0.013056 -0.058839 0.007951 0.050888 12.874618 14.782256 -0.308152 -1.525476 14.714281 -5.327389 9.127315 -0.000001 143 N 1.866863 5.066476 7.176120 -0.369878 44.313022 0.53322526E+03 0.12852925E+05 10.282367 7.299159 0.596256 2.193800 0.999579 28.743936 76.838080 0.678186 0.374685 -1.121549 0.110033 -0.084775 0.008611 0.139169 0.117039 -0.001662 0.004963 -0.046525 0.253234 -0.161614 0.076191 0.085423 13.684194 13.640980 4.316660 -6.047894 15.200512 -7.492334 12.211091 -0.000002 144 N -1.767257 2.897117 9.990346 -0.214045 42.711133 0.58485093E+03 0.14567325E+05 10.446198 7.974854 -0.275429 1.931920 0.998084 28.561967 80.110803 0.603031 0.407785 -1.087469 0.094211 0.035599 -0.101306 0.142849 -0.035994 0.030996 0.005714 -0.053114 -0.027510 -0.058836 0.007948 0.050889 12.874622 15.831644 -0.796037 -4.449086 14.088240 -2.665026 8.703984 -0.000001 145 N 9.224412 0.615966 14.216370 -0.369881 44.311807 0.53323218E+03 0.12852183E+05 10.279481 7.297381 0.596297 2.193812 0.999580 28.740122 76.806605 0.678573 0.374498 -1.121772 0.010302 -0.000324 0.138770 0.139152 -0.005005 -0.013260 -0.011450 -0.002961 -0.480646 -0.161513 0.076179 0.085334 13.679933 23.442845 6.283561 -0.906832 7.509152 -0.221260 10.087802 -0.000002 146 N -5.370770 2.150569 12.501597 -0.214062 42.711446 0.58488398E+03 0.14568046E+05 10.445320 7.974455 -0.275291 1.931955 0.998085 28.561396 80.103379 0.603130 0.407721 -1.087535 -0.130897 -0.009648 0.056374 0.142846 -0.012763 0.039426 0.017642 -0.038594 0.089503 -0.058851 0.007726 0.051125 12.873129 14.913133 4.039009 -2.030037 7.706400 0.755008 15.999853 -0.000001 147 N 10.257181 -0.114497 1.400866 -0.369865 44.309453 0.53319863E+03 0.12851296E+05 10.279465 7.297370 0.596281 2.193803 0.999579 28.740340 76.809366 0.678537 0.374520 -1.121744 -0.003743 0.009600 -0.138796 0.139178 -0.002959 0.006487 0.016474 0.008581 -0.480611 -0.161529 0.076208 0.085321 13.679971 5.330062 -0.120149 -0.093665 25.622058 0.927602 10.087794 -0.000002 148 N 10.193455 4.669709 3.115639 -0.214093 42.709882 0.58488509E+03 0.14568062E+05 10.444967 7.974447 -0.275380 1.931919 0.998083 28.561716 80.103930 0.603133 0.407720 -1.087537 0.034528 -0.126628 -0.056340 0.142832 0.002211 -0.003356 -0.042827 0.046058 0.089397 -0.058667 0.007763 0.050904 12.872353 5.968438 0.876668 -1.388391 16.650254 1.661960 15.998368 -0.000001 149 N -8.596844 12.465483 8.441116 -0.369893 44.313078 0.53324292E+03 0.12852869E+05 10.280726 7.298178 0.596214 2.193781 0.999580 28.741788 76.819418 0.678416 0.374572 -1.121685 -0.116600 0.075489 -0.008602 0.139169 0.105661 -0.005159 0.000015 -0.110947 0.253286 -0.161632 0.076268 0.085364 13.681810 12.311209 3.846754 5.046337 16.525413 8.197951 12.208809 -0.000002 150 N 9.696184 8.316032 5.626890 -0.214067 42.709305 0.58487084E+03 0.14567795E+05 10.445354 7.974686 -0.275405 1.931914 0.998084 28.561901 80.107843 0.603078 0.407754 -1.087501 0.002167 0.100677 0.101282 0.142824 -0.011287 0.005073 -0.030906 0.086539 -0.027480 -0.058623 0.007724 0.050899 12.872966 14.780576 -1.165983 1.029751 15.135311 5.081937 8.703011 -0.000001 151 Cl 9.149914 -0.253810 10.244282 -0.478409 149.018895 0.41026665E+04 0.15788340E+06 19.298698 17.521135 1.405463 2.087961 0.999673 74.446964 219.025534 0.567213 0.280601 -1.257686 -0.081119 -0.141054 0.191341 0.251173 0.004877 -0.027229 0.003901 0.097879 0.576612 -0.145367 -0.049928 0.195295 21.475042 19.945564 -1.287631 -0.655895 13.484643 2.977348 30.994920 -0.000001 152 Cl 9.462034 -0.474581 5.372954 -0.478382 149.083432 0.41046509E+04 0.15797355E+06 19.302975 17.524545 1.405550 2.087992 0.999673 74.443317 219.000284 0.567217 0.280575 -1.257758 -0.105935 -0.123485 -0.191314 0.251141 -0.026904 -0.012405 0.024833 -0.082161 0.576485 -0.145257 -0.050058 0.195315 21.480350 15.014991 -3.033319 -3.027152 18.422499 -0.371540 31.003561 -0.000001 153 Cl -0.941477 7.974684 7.617463 -0.478378 149.056689 0.41035335E+04 0.15792161E+06 19.301306 17.522373 1.405621 2.088016 0.999673 74.443130 219.001801 0.567235 0.280582 -1.257736 0.249770 0.021806 0.015194 0.251180 -0.136927 -0.047368 -0.024610 0.124010 -0.252041 -0.144865 -0.050031 0.194896 21.479358 23.542198 -8.498763 -3.353521 21.887536 -0.834391 19.008339 -0.000001 154 Cl -4.918859 10.787135 7.999773 -0.478398 148.984849 0.41014742E+04 0.15782747E+06 19.295993 17.518650 1.405532 2.087980 0.999673 74.446314 219.023103 0.567245 0.280603 -1.257672 -0.062695 0.242736 -0.015192 0.251162 -0.145504 0.007762 0.053369 0.075739 -0.251975 -0.145487 -0.049445 0.194932 21.472160 27.402799 -7.126333 -0.330316 18.010938 3.437533 19.002744 -0.000001 155 Cl 2.774252 -0.017752 10.714986 -0.478377 149.056333 0.41035174E+04 0.15792083E+06 19.301269 17.522329 1.405602 2.088011 0.999673 74.443045 219.001372 0.567237 0.280581 -1.257736 -0.081127 0.236237 0.026484 0.251179 -0.026017 0.009684 -0.147474 -0.151718 -0.171954 -0.144869 -0.050031 0.194900 21.479329 19.948725 0.074589 1.443504 24.044097 -9.074770 20.445166 -0.000001 156 Cl 3.086406 -4.126035 13.341805 -0.478400 148.988082 0.41015828E+04 0.15783277E+06 19.296335 17.518936 1.405497 2.087970 0.999673 74.446626 219.025127 0.567238 0.280605 -1.257670 -0.105932 -0.103944 0.202619 0.251159 0.002716 0.029899 -0.118965 -0.246163 0.084956 -0.145491 -0.049439 0.194930 21.472567 15.009963 -1.104548 4.137723 28.171541 -5.258464 21.236199 -0.000001 157 Cl 5.434186 11.626187 4.902250 -0.478407 149.015581 0.41025545E+04 0.15787793E+06 19.298348 17.520839 1.405438 2.087955 0.999672 74.446630 219.023398 0.567221 0.280599 -1.257689 0.249763 0.002264 -0.026489 0.251174 0.027435 0.142648 0.040476 0.150692 -0.172078 -0.145370 -0.049931 0.195301 21.474629 23.536106 1.345315 9.032833 20.447677 1.662950 20.440105 -0.000001 158 Cl 1.456768 10.551027 2.275431 -0.478382 149.083702 0.41046637E+04 0.15797417E+06 19.303003 17.524580 1.405513 2.087982 0.999673 74.443373 219.000577 0.567216 0.280575 -1.257758 -0.062683 -0.134522 -0.202599 0.251141 0.079425 0.122444 0.011997 0.187951 0.084898 -0.145259 -0.050056 0.195315 21.480372 27.411902 3.277967 6.341125 15.783303 -2.149755 21.245913 -0.000001 159 Cl -3.601417 0.271856 10.275204 -0.478384 149.082088 0.41046095E+04 0.15797153E+06 19.302826 17.524433 1.405517 2.087982 0.999673 74.443253 218.999663 0.567220 0.280574 -1.257759 -0.081111 -0.095166 -0.217800 0.251142 0.021410 0.018017 0.144267 -0.158067 -0.190887 -0.145263 -0.050058 0.195321 21.480158 19.950312 1.214681 -0.786426 29.203110 6.095715 15.287050 -0.000001 160 Cl -3.289232 4.600911 12.519713 -0.478408 149.017593 0.41026246E+04 0.15788136E+06 19.298559 17.521025 1.405463 2.087961 0.999673 74.446854 219.024778 0.567216 0.280601 -1.257687 -0.105945 0.227455 -0.011283 0.251172 0.024529 -0.016974 0.094841 -0.288745 -0.042862 -0.145363 -0.049929 0.195292 21.474868 15.011760 4.136276 -1.112944 27.526686 5.632674 21.886158 -0.000001 161 Cl 11.809824 7.448976 3.097523 -0.478398 148.986544 0.41015302E+04 0.15783020E+06 19.296169 17.518796 1.405533 2.087980 0.999673 74.446473 219.024142 0.567242 0.280604 -1.257671 0.249748 -0.024057 0.011284 0.251158 0.109820 -0.094757 -0.015153 0.193722 -0.042760 -0.145484 -0.049442 0.194926 21.472371 23.533852 7.149295 -5.680917 18.999638 -0.828774 21.883624 -0.000001 162 Cl 7.832437 5.711685 5.342032 -0.478381 149.058307 0.41035878E+04 0.15792426E+06 19.301469 17.522511 1.405592 2.088007 0.999673 74.443325 219.002911 0.567232 0.280582 -1.257735 -0.062695 -0.108213 0.217831 0.251179 0.066312 -0.129695 -0.064619 0.096030 -0.190974 -0.144872 -0.050027 0.194899 21.479549 27.413438 3.851891 -6.009482 21.739535 -1.290595 15.285674 -0.000001 163 Cl 8.043585 -2.149476 7.808618 -0.568355 150.031429 0.45348321E+04 0.17972333E+06 19.500850 18.572144 0.875970 1.928444 0.999471 78.009725 236.258144 0.541837 0.285229 -1.247087 -0.081768 -0.115608 0.000018 0.141603 0.068905 -0.007926 0.006124 -0.048545 -0.260125 -0.088415 -0.027995 0.116410 20.749106 23.292110 -0.056732 -1.331999 23.252491 0.941739 15.702716 -0.000005 164 Cl -1.667779 11.166190 7.808618 -0.568350 150.022009 0.45344968E+04 0.17970737E+06 19.500207 18.571592 0.876037 1.928462 0.999472 78.009755 236.259285 0.541837 0.285233 -1.247078 0.081775 0.115604 0.000020 0.141603 0.096069 -0.007880 0.006222 -0.067651 -0.087418 -0.088960 -0.027461 0.116421 20.748275 18.205078 3.539264 -1.331880 20.709201 0.941947 23.330545 -0.000004 165 Cl 1.667961 -1.179239 13.574502 -0.568359 150.025978 0.45346544E+04 0.17971526E+06 19.500604 18.571963 0.876014 1.928454 0.999472 78.010427 236.262784 0.541829 0.285235 -1.247076 -0.081734 0.057838 0.100119 0.141596 -0.041382 -0.055145 0.064566 0.072142 0.103157 -0.088947 -0.027473 0.116421 20.748698 23.291197 -1.125117 0.714460 16.774225 2.797367 22.180673 -0.000005 166 Cl 4.707845 10.195953 2.042734 -0.568349 150.029265 0.45347441E+04 0.17971892E+06 19.500637 18.571940 0.876039 1.928463 0.999472 78.009330 236.256128 0.541841 0.285229 -1.247088 0.081771 -0.057819 -0.100107 0.141602 -0.054937 -0.078691 0.031260 -0.004469 0.103015 -0.088429 -0.027981 0.116410 20.748887 18.205723 -2.923392 -2.399793 21.860575 -1.606958 22.180364 -0.000005 167 Cl -4.707713 3.329009 9.851352 -0.568347 150.029007 0.45347347E+04 0.17971845E+06 19.500618 18.571923 0.876051 1.928467 0.999472 78.009249 236.255831 0.541841 0.285229 -1.247088 -0.081741 0.057833 -0.100128 0.141604 -0.027137 0.063821 -0.069627 0.062301 0.073343 -0.088425 -0.027981 0.116406 20.748862 23.292285 1.181732 0.616886 18.405456 -3.739847 20.548844 -0.000005 168 Cl 11.083519 5.687705 5.765884 -0.568356 150.025655 0.45346417E+04 0.17971463E+06 19.500574 18.571936 0.876025 1.928457 0.999472 78.010349 236.262455 0.541830 0.285235 -1.247076 0.081735 -0.057793 0.100146 0.141597 -0.040636 0.087365 -0.036353 -0.014404 0.073664 -0.088944 -0.027474 0.116418 20.748664 18.206772 -0.616268 3.731620 23.490861 0.664736 20.548359 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000126 The total net atomic charge of the unit cell is -0.000000 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= 788367 The rms potential error without charges in kcal/mol is= 5.39956 The rms potential error with partial charges in kcal/mol is= 1.59358 The RRMSE value at monopole order= 0.29513 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.59632 The RRMSE value at monopole order with cloud penetration is= 0.29564 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42104 The RRMSE value at dipole order= 0.07798 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41454 The RRMSE value at dipole order with cloud penetration= 0.07677 ****************************************************** 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.