178 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.347300 0.000000 0.000000 }, { -6.673650 11.559101 0.000000 }, { 0.000000 0.000000 14.259900 }] Er 0.000000 7.705990 4.749117 2.057354 Er 6.673650 3.853111 2.380833 2.057402 Er 6.673650 3.853111 9.510783 2.057436 Er 0.000000 7.705990 11.879067 2.057410 Cu 6.673650 0.000000 7.129950 0.780542 Cu 3.336825 5.779551 7.129950 0.780570 Cu -3.336825 5.779551 7.129950 0.780538 Cu 6.673650 0.000000 0.000000 0.780564 Cu -3.336825 5.779551 0.000000 0.780570 Cu 3.336825 5.779551 0.000000 0.780578 H 8.830574 0.261236 8.266464 0.255445 H 3.358848 9.969725 7.418000 0.125278 H 3.002475 11.097893 6.387009 0.139440 H 1.926683 10.556927 9.919186 0.146084 H 1.825243 9.310856 8.973755 0.149576 H 2.484600 3.780982 8.266464 0.255424 H 0.280961 3.665391 7.418000 0.125247 H 1.436169 3.409935 6.387009 0.139407 H 1.505575 4.612081 9.919186 0.146055 H 0.477166 5.322966 8.973755 0.149559 H 8.705776 7.516883 8.266464 0.255458 H -3.639809 9.483086 7.418000 0.125294 H -4.438645 8.610374 6.387009 0.139468 H -3.432258 7.949194 9.919186 0.146080 H -2.302409 8.484380 8.973755 0.149569 H 2.156924 11.297865 13.123386 0.255423 H 10.032498 1.589376 13.971850 0.125231 H 9.676125 0.461208 0.742941 0.139384 H 8.600333 1.002174 11.470664 0.146046 H 8.498893 2.248245 12.416095 0.149571 H -4.189050 7.778119 13.123386 0.255404 H 6.954611 7.893710 13.971850 0.125249 H 8.109819 8.149166 0.742941 0.139389 H 8.179225 6.947020 11.470664 0.146050 H 7.150816 6.236135 12.416095 0.149585 H 2.032126 4.042218 13.123386 0.255402 H 3.033841 2.076015 13.971850 0.125234 H 2.235005 2.948727 0.742941 0.139381 H 3.241392 3.609907 11.470664 0.146044 H 4.371241 3.074721 12.416095 0.149579 H -2.156924 11.297865 5.993436 0.255363 H 3.314802 1.589376 6.841900 0.125230 H 3.671175 0.461208 7.872891 0.139380 H 4.746967 1.002174 4.340714 0.146044 H 4.848407 2.248245 5.286145 0.149599 H 4.189050 7.778119 5.993436 0.255372 H 6.392689 7.893710 6.841900 0.125205 H 5.237481 8.149166 7.872891 0.139371 H 5.168075 6.947020 4.340714 0.146035 H 6.196484 6.236135 5.286145 0.149578 H -2.032126 4.042218 5.993436 0.255393 H 10.313459 2.076015 6.841900 0.125216 H 11.112295 2.948727 7.872891 0.139378 H 10.105908 3.609907 4.340714 0.146046 H 8.976059 3.074721 5.286145 0.149589 H 4.516726 0.261236 1.136514 0.255420 H -3.358848 9.969725 0.288050 0.125235 H -3.002475 11.097893 13.516959 0.139414 H -1.926683 10.556927 2.789236 0.146039 H -1.825243 9.310856 1.843805 0.149575 H 10.862700 3.780982 1.136514 0.255422 H -0.280961 3.665391 0.288050 0.125242 H -1.436169 3.409935 13.516959 0.139412 H -1.505575 4.612081 2.789236 0.146058 H -0.477166 5.322966 1.843805 0.149588 H 4.641524 7.516883 1.136514 0.255398 H 3.639809 9.483086 0.288050 0.125210 H 4.438645 8.610374 13.516959 0.139372 H 3.432258 7.949194 2.789236 0.146031 H 2.302409 8.484380 1.843805 0.149575 C 1.861281 9.414888 6.134609 0.647088 C 2.626081 10.418218 6.967387 -0.223330 C 1.471540 10.196283 9.142022 -0.245546 C -0.000667 10.094563 9.435776 0.690694 C 0.549241 5.239740 6.134609 0.647115 C 1.035750 4.075739 6.967387 -0.223326 C 1.420820 5.186569 9.142022 -0.245559 C 2.068831 6.512398 9.435776 0.690681 C -2.410522 8.463574 6.134609 0.647052 C -3.661832 8.624245 6.967387 -0.223328 C -2.892360 7.735350 9.142022 -0.245560 C -2.068164 6.511242 9.435776 0.690678 C 8.534931 2.144213 0.995341 0.647078 C 9.299731 1.140883 0.162563 -0.223334 C 8.145190 1.362818 12.247828 -0.245547 C 6.672983 1.464538 11.954074 0.690688 C 7.222891 6.319361 0.995341 0.647086 C 7.709400 7.483362 0.162563 -0.223330 C 8.094470 6.372532 12.247828 -0.245552 C 8.742482 5.046703 11.954074 0.690681 C 4.263128 3.095527 0.995341 0.647096 C 3.011818 2.934856 0.162563 -0.223335 C 3.781290 3.823751 12.247828 -0.245551 C 4.605486 5.047859 11.954074 0.690674 C 4.812369 2.144213 8.125291 0.647073 C 4.047569 1.140883 7.292513 -0.223329 C 5.202110 1.362818 5.117878 -0.245548 C 6.674317 1.464538 4.824124 0.690688 C 6.124409 6.319361 8.125291 0.647102 C 5.637900 7.483362 7.292513 -0.223333 C 5.252830 6.372532 5.117878 -0.245556 C 4.604819 5.046703 4.824124 0.690695 C 9.084172 3.095527 8.125291 0.647080 C 10.335482 2.934856 7.292513 -0.223332 C 9.566010 3.823751 5.117878 -0.245553 C 8.741814 5.047859 4.824124 0.690697 C -1.861281 9.414888 13.264559 0.647058 C -2.626081 10.418218 14.097337 -0.223328 C -1.471540 10.196283 2.012072 -0.245558 C 0.000667 10.094563 2.305826 0.690704 C -0.549241 5.239740 13.264559 0.647087 C -1.035750 4.075739 14.097337 -0.223328 C -1.420820 5.186569 2.012072 -0.245554 C -2.068831 6.512398 2.305826 0.690723 C 2.410522 8.463574 13.264559 0.647113 C 3.661832 8.624245 14.097337 -0.223332 C 2.892360 7.735350 2.012072 -0.245556 C 2.068164 6.511242 2.305826 0.690703 N 1.750498 11.060904 7.973138 -0.280032 N 2.030124 4.512673 7.973138 -0.280040 N -3.780623 7.544625 7.973138 -0.280034 N 8.424148 0.498197 13.416712 -0.280041 N 8.703774 7.046428 13.416712 -0.280044 N 2.893027 4.014476 13.416712 -0.280049 N 4.923152 0.498197 6.286762 -0.280056 N 4.643526 7.046428 6.286762 -0.280054 N 10.454273 4.014476 6.286762 -0.280044 N -1.750498 11.060904 0.843188 -0.280042 N -2.030124 4.512673 0.843188 -0.280038 N 3.780623 7.544625 0.843188 -0.280045 O 0.601296 9.359404 6.284908 -0.679812 O 2.450564 8.699379 5.304968 -0.609534 O -0.816187 10.707195 8.685562 -0.526984 O -0.367718 9.407952 10.410155 -0.663875 O 1.131184 6.358661 6.284908 -0.679943 O -0.365049 5.087160 5.304968 -0.609836 O 3.007147 6.912342 8.685562 -0.526975 O 1.657735 7.173578 10.410155 -0.663903 O -1.732480 7.400136 6.284908 -0.679646 O -2.085516 9.331662 5.304968 -0.609321 O -2.190959 5.498664 8.685562 -0.526935 O -1.290017 6.536672 10.410155 -0.663869 O 7.274946 2.199697 0.845042 -0.679909 O 9.124214 2.859722 1.824982 -0.609941 O 5.857463 0.851906 12.704288 -0.526985 O 6.305932 2.151149 10.979695 -0.663919 O 7.804834 5.200440 0.845042 -0.679917 O 6.308601 6.471941 1.824982 -0.609878 O 9.680797 4.646759 12.704288 -0.526970 O 8.331385 4.385523 10.979695 -0.663867 O 4.941170 4.158965 0.845042 -0.679924 O 4.588134 2.227439 1.824982 -0.609926 O 4.482691 6.060437 12.704288 -0.526960 O 5.383633 5.022429 10.979695 -0.663868 O 6.072354 2.199697 7.974992 -0.679921 O 4.223086 2.859722 8.954932 -0.609976 O 7.489837 0.851906 5.574338 -0.526977 O 7.041368 2.151149 3.849745 -0.663848 O 5.542466 5.200440 7.974992 -0.679990 O 7.038699 6.471941 8.954932 -0.610093 O 3.666503 4.646759 5.574338 -0.526983 O 5.015915 4.385523 3.849745 -0.663904 O 8.406130 4.158965 7.974992 -0.679973 O 8.759166 2.227439 8.954932 -0.610032 O 8.864609 6.060437 5.574338 -0.526999 O 7.963667 5.022429 3.849745 -0.663864 O -0.601296 9.359404 13.414858 -0.679831 O -2.450564 8.699379 12.434918 -0.609805 O 0.816187 10.707195 1.555612 -0.526909 O 0.367718 9.407952 3.280205 -0.663918 O -1.131184 6.358661 13.414858 -0.679907 O 0.365049 5.087160 12.434918 -0.609790 O -3.007147 6.912342 1.555612 -0.526946 O -1.657735 7.173578 3.280205 -0.663916 O 1.732480 7.400136 13.414858 -0.680056 O 2.085516 9.331662 12.434918 -0.610116 O 2.190959 5.498664 1.555612 -0.526954 O 1.290017 6.536672 3.280205 -0.663920 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 Er 0.000000 7.705990 4.749117 2.057354 130.480123 0.29930659E+04 0.10015989E+06 16.580784 14.511953 2.362410 2.515615 0.999603 68.265824 153.493364 0.693684 0.263856 -1.357401 0.000026 -0.000045 -0.002480 0.002480 0.000021 -0.000014 0.000062 0.000243 -0.084868 -0.028289 0.014022 0.014268 18.786801 16.224935 -0.000222 0.000047 16.224918 -0.000195 23.910551 0.003312 2 Er 6.673650 3.853111 2.380833 2.057402 130.470180 0.29928033E+04 0.10014885E+06 16.579981 14.511358 2.362318 2.515629 0.999603 68.262801 153.484545 0.693696 0.263857 -1.357400 -0.000020 -0.000009 0.002425 0.002425 -0.000008 0.000008 0.000051 0.000220 -0.084854 -0.028285 0.014032 0.014253 18.785807 16.224474 0.000250 0.000062 16.223991 -0.000016 23.908956 0.003383 3 Er 6.673650 3.853111 9.510783 2.057436 130.463435 0.29926180E+04 0.10014101E+06 16.579378 14.510890 2.362274 2.515635 0.999603 68.261201 153.479272 0.693709 0.263857 -1.357402 0.000021 0.000001 0.002410 0.002410 0.000014 -0.000003 0.000062 0.000227 -0.084886 -0.028296 0.014034 0.014262 18.785066 16.223816 -0.000308 -0.000104 16.223498 -0.000173 23.907885 0.003347 4 Er 0.000000 7.705990 11.879067 2.057410 130.469812 0.29927881E+04 0.10014821E+06 16.579951 14.511323 2.362301 2.515626 0.999603 68.262614 153.484005 0.693697 0.263857 -1.357400 0.000063 0.000007 -0.002420 0.002421 -0.000007 -0.000004 0.000055 0.000202 -0.084895 -0.028298 0.014048 0.014250 18.785785 16.224535 0.000370 0.000172 16.223922 -0.000044 23.908896 0.003316 5 Cu 6.673650 0.000000 7.129950 0.780542 56.400092 0.11129400E+04 0.30741529E+05 12.461798 11.323341 1.401531 2.379835 0.995014 40.960532 100.292937 0.513267 0.432025 -1.135234 0.000012 0.000085 0.000052 0.000100 0.014674 -0.078542 -0.030510 -0.019124 0.076295 -0.081080 -0.013876 0.094956 13.944363 10.769967 -3.797509 1.146769 16.560643 -4.347410 14.502479 0.744923 6 Cu 3.336825 5.779551 7.129950 0.780570 56.398235 0.11128944E+04 0.30739929E+05 12.461506 11.323102 1.401540 2.379851 0.995014 40.959691 100.290060 0.513274 0.432024 -1.135235 0.000044 -0.000034 0.000032 0.000064 -0.015627 0.012861 0.083272 -0.015831 0.076264 -0.081092 -0.013853 0.094945 13.944020 18.401270 -0.608615 -4.338138 8.928706 1.180485 14.502085 0.744935 7 Cu -3.336825 5.779551 7.129950 0.780538 56.399030 0.11129199E+04 0.30740818E+05 12.461611 11.323223 1.401546 2.379846 0.995014 40.960223 100.291751 0.513271 0.432024 -1.135235 -0.000077 -0.000046 0.000050 0.000103 0.000941 0.065675 -0.052764 0.035035 0.076263 -0.081073 -0.013869 0.094942 13.944116 11.824071 4.406014 3.191481 15.506009 3.166807 14.502269 0.744911 8 Cu 6.673650 0.000000 0.000000 0.780564 56.397277 0.11128774E+04 0.30739330E+05 12.461332 11.322987 1.401601 2.379870 0.995014 40.959518 100.289278 0.513278 0.432022 -1.135237 0.000002 0.000003 -0.000002 0.000004 -0.014704 0.078539 -0.030505 -0.019119 0.076276 -0.081071 -0.013889 0.094960 13.943778 10.769690 3.797354 -1.146764 16.559900 -4.347079 14.501742 0.744920 9 Cu -3.336825 5.779551 0.000000 0.780570 56.397932 0.11128905E+04 0.30739789E+05 12.461444 11.323070 1.401584 2.379864 0.995014 40.959683 100.289923 0.513275 0.432023 -1.135236 -0.000009 -0.000009 0.000009 0.000016 0.015634 -0.012856 0.083276 -0.015870 0.076264 -0.081089 -0.013868 0.094957 13.943924 18.401074 0.608624 4.338097 8.928721 1.180471 14.501975 0.744931 10 Cu 3.336825 5.779551 0.000000 0.780578 56.397490 0.11128798E+04 0.30739418E+05 12.461381 11.323014 1.401577 2.379863 0.995014 40.959490 100.289307 0.513277 0.432023 -1.135236 -0.000010 0.000014 -0.000009 0.000019 -0.000939 -0.065699 -0.052772 0.034986 0.076282 -0.081087 -0.013878 0.094966 13.943864 11.823818 -4.405990 -3.191307 15.505922 3.166603 14.501851 0.744936 11 H 8.830574 0.261236 8.266464 0.255445 0.693257 0.46444845E+01 0.40605107E+02 1.399426 1.339851 -1.010027 2.464346 0.998921 3.022739 8.525237 0.483344 1.449461 -0.673578 0.019042 0.022883 0.012351 0.032230 0.004074 -0.008817 -0.001875 0.003821 0.021157 -0.009115 -0.004189 0.013304 1.445927 1.170426 0.190047 0.007729 1.907384 0.156568 1.259970 0.000820 12 H 3.358848 9.969725 7.418000 0.125278 1.035606 0.77709441E+01 0.75099454E+02 1.647688 1.593708 -0.716551 2.537464 0.999628 3.298283 8.911818 0.517092 1.225675 -0.722703 0.017484 -0.013348 0.018891 0.028995 -0.007816 0.003410 0.002950 0.002404 0.020276 -0.012330 0.004405 0.007925 1.666281 1.825915 -0.397963 0.203263 1.686664 -0.156693 1.486263 0.001944 13 H 3.002475 11.097893 6.387009 0.139440 1.139366 0.87248036E+01 0.86513026E+02 1.739515 1.676572 -0.995854 2.418018 0.997550 3.305577 8.951775 0.511282 1.208147 -0.727665 0.007990 0.022315 -0.021927 0.032289 0.001320 -0.011120 -0.001611 -0.006578 0.021486 -0.013014 -0.000583 0.013597 1.755647 1.514322 0.199941 -0.159051 2.069381 -0.343193 1.683238 -0.000016 14 H 1.926683 10.556927 9.919186 0.146084 0.982325 0.73168801E+01 0.70213306E+02 1.647378 1.591265 -0.734514 2.547138 0.999492 3.265011 9.023076 0.491838 1.297747 -0.706787 0.015179 0.012223 0.024173 0.031051 0.005816 0.001097 0.001339 0.001742 0.013732 -0.008177 0.002313 0.005864 1.674493 1.380815 0.112172 0.240064 1.561407 0.273752 2.081256 0.000594 15 H 1.825243 9.310856 8.973755 0.149576 0.941518 0.71627166E+01 0.69691788E+02 1.702661 1.652484 -1.351206 2.256232 0.993004 3.719251 11.018323 0.440326 1.429645 -0.676795 0.010512 -0.026929 -0.009292 0.030365 0.003349 -0.001294 0.003019 -0.011783 -0.000703 -0.007282 -0.000480 0.007762 1.730637 1.436696 -0.298403 -0.096784 2.254517 0.093257 1.500697 0.000180 16 H 2.484600 3.780982 8.266464 0.255424 0.693292 0.46447738E+01 0.40608171E+02 1.399459 1.339881 -1.010024 2.464334 0.998920 3.022820 8.525455 0.483346 1.449436 -0.673583 0.010297 -0.027933 0.012350 0.032231 -0.000385 0.002785 0.008573 -0.008969 0.021158 -0.009117 -0.004187 0.013304 1.445962 1.558601 -0.414151 0.131733 1.519286 -0.084980 1.259999 0.000820 17 H 0.280961 3.665391 7.418000 0.125247 1.035706 0.77718824E+01 0.75110693E+02 1.647781 1.593793 -0.716577 2.537431 0.999628 3.298485 8.912456 0.517085 1.225657 -0.722707 -0.020301 -0.008463 0.018885 0.028990 0.004949 0.000851 -0.004427 0.012340 0.020279 -0.012332 0.004407 0.007925 1.666377 2.066255 0.259301 -0.237354 1.446531 -0.097693 1.486344 0.001945 18 H 1.436169 3.409935 6.387009 0.139407 1.139481 0.87259267E+01 0.86527029E+02 1.739639 1.676684 -0.995892 2.417983 0.997550 3.305780 8.952501 0.511262 1.208154 -0.727663 0.015327 -0.018071 -0.021931 0.032287 -0.003509 0.004165 0.010435 0.001005 0.021487 -0.013014 -0.000582 0.013596 1.755774 1.757592 -0.340357 -0.217714 1.826374 0.309372 1.683356 -0.000016 19 H 1.505575 4.612081 9.919186 0.146055 0.982421 0.73177711E+01 0.70223746E+02 1.647456 1.591337 -0.734474 2.547130 0.999492 3.265191 9.023591 0.491840 1.297708 -0.706795 0.003002 -0.019258 0.024166 0.031046 -0.002153 0.000612 -0.001621 -0.010947 0.013729 -0.008177 0.002312 0.005865 1.674573 1.419179 -0.134295 0.117056 1.523174 -0.344798 2.081365 0.000594 20 H 0.477166 5.322966 8.973755 0.149559 0.941583 0.71633483E+01 0.69699435E+02 1.702731 1.652550 -1.351267 2.256190 0.993003 3.719422 11.018930 0.440320 1.429632 -0.676796 -0.028575 0.004362 -0.009300 0.030365 -0.006778 0.003262 -0.000389 0.000092 -0.000711 -0.007282 -0.000483 0.007764 1.730709 2.308589 -0.204939 0.129163 1.382778 0.037192 1.500759 0.000180 21 H 8.705776 7.516883 8.266464 0.255458 0.693229 0.46442572E+01 0.40602702E+02 1.399401 1.339828 -1.010044 2.464345 0.998921 3.022680 8.525081 0.483342 1.449482 -0.673574 -0.029338 0.005047 0.012350 0.032229 -0.003692 0.006034 -0.006699 0.005143 0.021159 -0.009114 -0.004191 0.013305 1.445900 1.887689 0.224082 -0.139450 1.190061 -0.071588 1.259949 0.000820 22 H -3.639809 9.483086 7.418000 0.125294 1.035574 0.77706334E+01 0.75095640E+02 1.647648 1.593671 -0.716516 2.537486 0.999628 3.298214 8.911560 0.517101 1.225666 -0.722705 0.002812 0.021814 0.018896 0.028996 0.002865 -0.004261 0.001480 -0.014736 0.020276 -0.012329 0.004403 0.007926 1.666239 1.376800 0.138675 0.034066 2.135690 0.254366 1.486228 0.001944 23 H -4.438645 8.610374 6.387009 0.139468 1.139278 0.87239451E+01 0.86502365E+02 1.739425 1.676489 -0.995827 2.418046 0.997551 3.305416 8.951221 0.511295 1.208147 -0.727665 -0.023326 -0.004239 -0.021923 0.032291 0.002187 0.006954 -0.008826 0.005577 0.021483 -0.013013 -0.000583 0.013596 1.755555 2.103648 0.140364 0.376711 1.479863 0.033852 1.683154 -0.000016 24 H -3.432258 7.949194 9.919186 0.146080 0.982372 0.73173244E+01 0.70218557E+02 1.647419 1.591303 -0.734509 2.547129 0.999492 3.265099 9.023350 0.491838 1.297731 -0.706790 -0.018179 0.007031 0.024168 0.031048 -0.003663 -0.001710 0.000282 0.009202 0.013728 -0.008176 0.002311 0.005865 1.674535 1.613445 0.022114 -0.357122 1.328850 0.071025 2.081310 0.000594 25 H -2.302409 8.484380 8.973755 0.149569 0.941582 0.71633265E+01 0.69699162E+02 1.702727 1.652545 -1.351260 2.256195 0.993003 3.719409 11.018882 0.440322 1.429628 -0.676797 0.018067 0.022565 -0.009293 0.030364 0.003426 -0.001968 -0.002629 0.011698 -0.000709 -0.007282 -0.000482 0.007764 1.730705 1.791708 0.503358 -0.032374 1.899654 -0.130453 1.500752 0.000180 26 H 2.156924 11.297865 13.123386 0.255423 0.693293 0.46447960E+01 0.40608568E+02 1.399482 1.339901 -1.010068 2.464316 0.998920 3.022864 8.525706 0.483331 1.449474 -0.673576 0.019046 -0.022885 -0.012350 0.032233 -0.004077 0.008816 -0.001874 0.003815 0.021154 -0.009117 -0.004185 0.013302 1.445987 1.170466 -0.190056 -0.007728 1.907477 0.156580 1.260019 0.000820 27 H 10.032498 1.589376 13.971850 0.125231 1.035795 0.77727752E+01 0.75121786E+02 1.647903 1.593906 -0.716607 2.537406 0.999627 3.298676 8.913237 0.517054 1.225690 -0.722699 0.017475 0.013354 -0.018882 0.028986 0.007819 -0.003408 0.002950 0.002398 0.020274 -0.012332 0.004409 0.007923 1.666502 1.826160 0.398044 -0.203305 1.686896 -0.156729 1.486450 0.001945 28 H 9.676125 0.461208 0.742941 0.139384 1.139658 0.87276808E+01 0.86549111E+02 1.739842 1.676870 -0.995994 2.417920 0.997548 3.306095 8.953711 0.511224 1.208179 -0.727656 0.007984 -0.022306 0.021931 0.032284 -0.001319 0.011118 -0.001612 -0.006583 0.021490 -0.013014 -0.000581 0.013595 1.755983 1.514585 -0.199999 0.159094 2.069819 -0.343292 1.683546 -0.000015 29 H 8.600333 1.002174 11.470664 0.146046 0.982447 0.73180300E+01 0.70226977E+02 1.647497 1.591375 -0.734474 2.547127 0.999491 3.265261 9.023885 0.491829 1.297723 -0.706792 0.015177 -0.012223 -0.024166 0.031044 -0.005818 -0.001097 0.001339 0.001739 0.013734 -0.008179 0.002314 0.005864 1.674615 1.380905 -0.112183 -0.240088 1.561514 0.273777 2.081426 0.000594 30 H 8.498893 2.248245 12.416095 0.149571 0.941494 0.71624952E+01 0.69689137E+02 1.702639 1.652465 -1.351203 2.256238 0.993004 3.719219 11.018211 0.440326 1.429656 -0.676793 0.010508 0.026931 0.009302 0.030368 -0.003350 0.001296 0.003020 -0.011788 -0.000708 -0.007285 -0.000481 0.007766 1.730613 1.436676 0.298389 0.096783 2.254479 0.093258 1.500682 0.000179 31 H -4.189050 7.778119 13.123386 0.255404 0.693343 0.46451938E+01 0.40612625E+02 1.399505 1.339923 -1.009984 2.464338 0.998920 3.022931 8.525756 0.483350 1.449397 -0.673589 0.010293 0.027939 -0.012351 0.032235 0.000388 -0.002785 0.008569 -0.008975 0.021152 -0.009120 -0.004180 0.013300 1.446011 1.558657 0.414173 -0.131741 1.519339 -0.084984 1.260039 0.000819 32 H 6.954611 7.893710 13.971850 0.125249 1.035704 0.77718899E+01 0.75111029E+02 1.647803 1.593814 -0.716609 2.537421 0.999627 3.298497 8.912599 0.517070 1.225688 -0.722700 -0.020308 0.008459 -0.018882 0.028991 -0.004949 -0.000851 -0.004425 0.012342 0.020274 -0.012332 0.004409 0.007922 1.666400 2.066289 -0.259303 0.237360 1.446547 -0.097694 1.486365 0.001944 33 H 8.109819 8.149166 0.742941 0.139389 1.139615 0.87272309E+01 0.86543164E+02 1.739764 1.676799 -0.995953 2.417934 0.997548 3.306024 8.953317 0.511250 1.208138 -0.727666 0.015321 0.018067 0.021932 0.032282 0.003507 -0.004164 0.010436 0.001006 0.021486 -0.013013 -0.000583 0.013596 1.755902 1.757723 0.340396 0.217735 1.826512 0.309404 1.683472 -0.000015 34 H 8.179225 6.947020 11.470664 0.146050 0.982446 0.73180250E+01 0.70226877E+02 1.647490 1.591369 -0.734471 2.547127 0.999491 3.265261 9.023865 0.491833 1.297715 -0.706793 0.002991 0.019255 -0.024167 0.031044 0.002154 -0.000611 -0.001620 -0.010947 0.013734 -0.008178 0.002314 0.005864 1.674607 1.419204 0.134295 -0.117051 1.523203 -0.344805 2.081415 0.000595 35 H 7.150816 6.236135 12.416095 0.149585 0.941456 0.71621460E+01 0.69684997E+02 1.702605 1.652435 -1.351232 2.256235 0.993004 3.719138 11.017967 0.440325 1.429674 -0.676790 -0.028579 -0.004365 0.009302 0.030370 0.006778 -0.003263 -0.000390 0.000089 -0.000707 -0.007283 -0.000482 0.007765 1.730578 2.308386 0.204916 -0.129151 1.382691 0.037187 1.500657 0.000178 36 H 2.032126 4.042218 13.123386 0.255402 0.693326 0.46450488E+01 0.40611016E+02 1.399482 1.339903 -1.009955 2.464354 0.998921 3.022874 8.525544 0.483354 1.449398 -0.673590 -0.029343 -0.005052 -0.012350 0.032235 0.003692 -0.006029 -0.006697 0.005160 0.021152 -0.009120 -0.004180 0.013300 1.445986 1.887813 -0.224105 0.139466 1.190125 -0.071598 1.260020 0.000820 37 H 3.033841 2.076015 13.971850 0.125234 1.035770 0.77725036E+01 0.75118173E+02 1.647843 1.593851 -0.716619 2.537399 0.999627 3.298619 8.912896 0.517078 1.225648 -0.722708 0.002829 -0.021811 -0.018882 0.028987 -0.002870 0.004258 0.001476 -0.014742 0.020274 -0.012331 0.004409 0.007923 1.666441 1.376951 -0.138709 -0.034076 2.135973 0.254415 1.486399 0.001945 38 H 2.235005 2.948727 0.742941 0.139381 1.139627 0.87273588E+01 0.86544846E+02 1.739787 1.676821 -0.995987 2.417920 0.997548 3.306042 8.953420 0.511242 1.208152 -0.727663 -0.023308 0.004238 0.021934 0.032285 -0.002189 -0.006956 -0.008823 0.005575 0.021489 -0.013013 -0.000583 0.013596 1.755926 2.104135 -0.140414 -0.376828 1.480147 0.033863 1.683495 -0.000016 39 H 3.241392 3.609907 11.470664 0.146044 0.982456 0.73181025E+01 0.70227722E+02 1.647493 1.591371 -0.734468 2.547125 0.999491 3.265269 9.023858 0.491836 1.297705 -0.706796 -0.018172 -0.007033 -0.024167 0.031044 0.003663 0.001709 0.000281 0.009206 0.013733 -0.008179 0.002314 0.005865 1.674611 1.613511 -0.022115 0.357140 1.328902 0.071033 2.081421 0.000593 40 H 4.371241 3.074721 12.416095 0.149579 0.941480 0.71623746E+01 0.69687777E+02 1.702633 1.652460 -1.351246 2.256224 0.993004 3.719200 11.018195 0.440322 1.429671 -0.676790 0.018071 -0.022567 0.009302 0.030370 -0.003430 0.001968 -0.002632 0.011698 -0.000707 -0.007286 -0.000481 0.007766 1.730606 1.791608 -0.503309 0.032373 1.899533 -0.130446 1.500679 0.000179 41 H -2.156924 11.297865 5.993436 0.255363 0.693420 0.46458173E+01 0.40619041E+02 1.399553 1.339968 -1.009826 2.464385 0.998921 3.023040 8.525892 0.483371 1.449299 -0.673607 -0.019056 -0.022886 -0.012351 0.032240 0.004089 -0.008810 -0.001868 0.003810 0.021150 -0.009127 -0.004168 0.013296 1.446060 1.170519 0.190070 0.007728 1.907580 0.156592 1.260081 0.000820 42 H 3.314802 1.589376 6.841900 0.125230 1.035785 0.77726341E+01 0.75119597E+02 1.647842 1.593851 -0.716655 2.537380 0.999627 3.298641 8.912906 0.517086 1.225628 -0.722713 -0.017475 0.013364 -0.018874 0.028986 -0.007822 0.003404 0.002948 0.002401 0.020274 -0.012333 0.004412 0.007920 1.666438 1.826089 -0.398018 0.203290 1.686829 -0.156716 1.486397 0.001947 43 H 3.671175 0.461208 7.872891 0.139380 1.139622 0.87272884E+01 0.86543694E+02 1.739753 1.676791 -0.995952 2.417930 0.997548 3.306041 8.953299 0.511258 1.208119 -0.727670 -0.007984 -0.022295 0.021945 0.032286 0.001318 -0.011122 -0.001615 -0.006576 0.021497 -0.013015 -0.000587 0.013601 1.755891 1.514515 0.199979 -0.159083 2.069690 -0.343263 1.683467 -0.000016 44 H 4.746967 1.002174 4.340714 0.146044 0.982483 0.73183524E+01 0.70230608E+02 1.647507 1.591386 -0.734431 2.547132 0.999491 3.265322 9.023989 0.491840 1.297683 -0.706800 -0.015179 -0.012215 -0.024167 0.031042 0.005820 0.001097 0.001338 0.001745 0.013736 -0.008181 0.002316 0.005865 1.674625 1.380914 0.112181 0.240089 1.561520 0.273776 2.081442 0.000597 45 H 4.848407 2.248245 5.286145 0.149599 0.941397 0.71615921E+01 0.69678382E+02 1.702549 1.652384 -1.351242 2.256244 0.993004 3.719019 11.017580 0.440325 1.429696 -0.676786 -0.010508 0.026936 0.009306 0.030374 0.003350 -0.001296 0.003021 -0.011786 -0.000709 -0.007285 -0.000481 0.007766 1.730519 1.436609 -0.298361 -0.096775 2.254336 0.093251 1.500611 0.000180 46 H 4.189050 7.778119 5.993436 0.255372 0.693384 0.46455224E+01 0.40615975E+02 1.399529 1.339945 -1.009885 2.464367 0.998921 3.022982 8.525785 0.483362 1.449342 -0.673600 -0.010294 0.027943 -0.012350 0.032239 -0.000393 0.002787 0.008566 -0.008982 0.021153 -0.009125 -0.004172 0.013298 1.446035 1.558682 -0.414182 0.131745 1.519362 -0.084987 1.260061 0.000819 47 H 6.392689 7.893710 6.841900 0.125205 1.035865 0.77733735E+01 0.75128273E+02 1.647898 1.593903 -0.716622 2.537372 0.999627 3.298786 8.913289 0.517090 1.225592 -0.722720 0.020303 0.008450 -0.018873 0.028980 0.004949 0.000851 -0.004423 0.012348 0.020274 -0.012333 0.004412 0.007921 1.666495 2.066411 0.259322 -0.237378 1.446627 -0.097702 1.486448 0.001947 48 H 5.237481 8.149166 7.872891 0.139371 1.139640 0.87274828E+01 0.86546283E+02 1.739791 1.676825 -0.995988 2.417916 0.997548 3.306072 8.953478 0.511245 1.208141 -0.727665 -0.015321 0.018062 0.021945 0.032289 -0.003509 0.004162 0.010438 0.001004 0.021498 -0.013015 -0.000585 0.013600 1.755930 1.757750 -0.340401 -0.217742 1.826538 0.309411 1.683503 -0.000017 49 H 5.168075 6.947020 4.340714 0.146035 0.982498 0.73184975E+01 0.70232361E+02 1.647527 1.591403 -0.734451 2.547121 0.999491 3.265352 9.024100 0.491837 1.297687 -0.706799 -0.002996 0.019255 -0.024165 0.031043 -0.002154 0.000611 -0.001621 -0.010953 0.013736 -0.008181 0.002314 0.005867 1.674646 1.419233 -0.134300 0.117057 1.523235 -0.344818 2.081470 0.000596 50 H 6.196484 6.236135 5.286145 0.149578 0.941471 0.71622993E+01 0.69686884E+02 1.702624 1.652453 -1.351258 2.256220 0.993004 3.719194 11.018176 0.440322 1.429675 -0.676789 0.028578 -0.004368 0.009310 0.030372 -0.006781 0.003266 -0.000389 0.000094 -0.000711 -0.007286 -0.000483 0.007769 1.730597 2.308410 -0.204921 0.129154 1.382705 0.037187 1.500675 0.000180 51 H -2.032126 4.042218 5.993436 0.255393 0.693344 0.46452061E+01 0.40612784E+02 1.399513 1.339930 -1.009973 2.464341 0.998920 3.022939 8.525801 0.483345 1.449408 -0.673588 0.029347 -0.005059 -0.012350 0.032239 -0.003692 0.006027 -0.006695 0.005169 0.021153 -0.009123 -0.004175 0.013298 1.446020 1.887864 0.224115 -0.139472 1.190149 -0.071601 1.260047 0.000820 52 H 10.313459 2.076015 6.841900 0.125216 1.035842 0.77731972E+01 0.75126578E+02 1.647919 1.593922 -0.716622 2.537385 0.999627 3.298755 8.913374 0.517066 1.225648 -0.722708 -0.002832 -0.021811 -0.018873 0.028982 0.002872 -0.004256 0.001474 -0.014747 0.020274 -0.012333 0.004413 0.007921 1.666518 1.377009 0.138719 0.034078 2.136081 0.254433 1.486465 0.001947 53 H 11.112295 2.948727 7.872891 0.139378 1.139647 0.87275637E+01 0.86547498E+02 1.739817 1.676848 -0.995976 2.417927 0.997548 3.306078 8.953587 0.511233 1.208164 -0.727660 0.023304 0.004236 0.021942 0.032288 0.002191 0.006958 -0.008823 0.005574 0.021497 -0.013015 -0.000584 0.013599 1.755957 2.104175 0.140420 0.376838 1.480171 0.033866 1.683526 -0.000017 54 H 10.105908 3.609907 4.340714 0.146046 0.982466 0.73182130E+01 0.70229118E+02 1.647510 1.591388 -0.734469 2.547123 0.999491 3.265299 9.023992 0.491831 1.297712 -0.706794 0.018174 -0.007037 -0.024165 0.031044 -0.003664 -0.001709 0.000281 0.009209 0.013733 -0.008180 0.002314 0.005866 1.674629 1.613526 0.022114 -0.357143 1.328915 0.071035 2.081445 0.000596 55 H 8.976059 3.074721 5.286145 0.149589 0.941430 0.71619031E+01 0.69682081E+02 1.702579 1.652412 -1.351222 2.256246 0.993004 3.719087 11.017792 0.440326 1.429682 -0.676788 -0.018071 -0.022568 0.009307 0.030372 0.003430 -0.001968 -0.002633 0.011697 -0.000710 -0.007285 -0.000482 0.007767 1.730550 1.791550 0.503281 -0.032372 1.899464 -0.130440 1.500636 0.000180 56 H 4.516726 0.261236 1.136514 0.255420 0.693311 0.46449435E+01 0.40610089E+02 1.399492 1.339911 -1.010024 2.464330 0.998920 3.022890 8.525741 0.483337 1.449448 -0.673580 -0.019045 0.022887 0.012345 0.032232 -0.004079 0.008817 -0.001876 0.003813 0.021159 -0.009119 -0.004185 0.013304 1.445997 1.170474 -0.190058 -0.007727 1.907491 0.156579 1.260028 0.000821 57 H -3.358848 9.969725 0.288050 0.125235 1.035788 0.77726874E+01 0.75120512E+02 1.647872 1.593878 -0.716591 2.537410 0.999627 3.298660 8.913086 0.517069 1.225660 -0.722705 -0.017477 -0.013353 0.018877 0.028985 0.007819 -0.003405 0.002949 0.002401 0.020273 -0.012331 0.004410 0.007921 1.666470 1.826130 0.398033 -0.203296 1.686860 -0.156720 1.486420 0.001945 58 H -3.002475 11.097893 13.516959 0.139414 1.139516 0.87262870E+01 0.86531708E+02 1.739690 1.676731 -0.995952 2.417961 0.997549 3.305846 8.952809 0.511248 1.208172 -0.727659 -0.007986 0.022308 -0.021937 0.032290 -0.001320 0.011121 -0.001612 -0.006579 0.021489 -0.013015 -0.000583 0.013598 1.755827 1.514462 -0.199969 0.159073 2.069613 -0.343247 1.683405 -0.000018 59 H -1.926683 10.556927 2.789236 0.146039 0.982512 0.73186154E+01 0.70233564E+02 1.647520 1.591397 -0.734373 2.547150 0.999492 3.265354 9.024022 0.491848 1.297656 -0.706805 -0.015179 0.012234 0.024154 0.031040 -0.005818 -0.001101 0.001341 0.001747 0.013726 -0.008178 0.002310 0.005867 1.674638 1.380923 -0.112186 -0.240090 1.561539 0.273788 2.081453 0.000596 60 H -1.825243 9.310856 1.843805 0.149575 0.941540 0.71629473E+01 0.69694666E+02 1.702691 1.652513 -1.351299 2.256187 0.993003 3.719345 11.018689 0.440321 1.429648 -0.676793 -0.010507 -0.026931 -0.009314 0.030372 -0.003353 0.001296 0.003022 -0.011787 -0.000722 -0.007285 -0.000484 0.007769 1.730667 1.436718 0.298404 0.096788 2.254559 0.093262 1.500726 0.000180 61 H 10.862700 3.780982 1.136514 0.255422 0.693307 0.46449030E+01 0.40609613E+02 1.399482 1.339901 -1.010024 2.464333 0.998920 3.022871 8.525652 0.483341 1.449440 -0.673582 -0.010296 -0.027938 0.012346 0.032233 0.000388 -0.002784 0.008572 -0.008971 0.021157 -0.009118 -0.004184 0.013303 1.445987 1.558629 0.414163 -0.131738 1.519313 -0.084983 1.260018 0.000820 62 H -0.280961 3.665391 0.288050 0.125242 1.035721 0.77720414E+01 0.75112671E+02 1.647802 1.593813 -0.716567 2.537432 0.999628 3.298521 8.912601 0.517079 1.225663 -0.722705 0.020305 -0.008461 0.018878 0.028987 -0.004950 -0.000851 -0.004424 0.012341 0.020273 -0.012331 0.004410 0.007921 1.666399 2.066285 -0.259305 0.237357 1.446549 -0.097695 1.486361 0.001945 63 H -1.436169 3.409935 13.516959 0.139412 1.139472 0.87258467E+01 0.86526078E+02 1.739633 1.676679 -0.995913 2.417979 0.997549 3.305771 8.952482 0.511262 1.208157 -0.727662 -0.015325 -0.018072 -0.021936 0.032290 0.003507 -0.004164 0.010438 0.001004 0.021489 -0.013015 -0.000584 0.013599 1.755768 1.757587 0.340356 0.217712 1.826368 0.309369 1.683349 -0.000019 64 H -1.505575 4.612081 2.789236 0.146058 0.982418 0.73177426E+01 0.70223360E+02 1.647447 1.591329 -0.734429 2.547149 0.999492 3.265185 9.023549 0.491844 1.297700 -0.706797 -0.002998 -0.019264 0.024161 0.031046 0.002152 -0.000610 -0.001623 -0.010949 0.013728 -0.008178 0.002311 0.005867 1.674563 1.419170 0.134292 -0.117051 1.523167 -0.344795 2.081352 0.000596 65 H -0.477166 5.322966 1.843805 0.149588 0.941470 0.71622773E+01 0.69686567E+02 1.702618 1.652446 -1.351239 2.256229 0.993004 3.719162 11.018047 0.440325 1.429666 -0.676791 0.028579 0.004362 -0.009308 0.030371 0.006779 -0.003264 -0.000390 0.000087 -0.000713 -0.007283 -0.000484 0.007767 1.730591 2.308411 0.204919 -0.129152 1.382699 0.037187 1.500665 0.000180 66 H 4.641524 7.516883 1.136514 0.255398 0.693334 0.46451290E+01 0.40611994E+02 1.399508 1.339925 -1.009992 2.464335 0.998920 3.022929 8.525797 0.483343 1.449421 -0.673585 0.029345 0.005052 0.012346 0.032235 0.003691 -0.006031 -0.006697 0.005163 0.021156 -0.009121 -0.004181 0.013301 1.446015 1.887856 -0.224114 0.139471 1.190146 -0.071601 1.260042 0.000820 67 H 3.639809 9.483086 0.288050 0.125210 1.035842 0.77731915E+01 0.75126586E+02 1.647927 1.593928 -0.716632 2.537380 0.999627 3.298772 8.913454 0.517062 1.225658 -0.722706 -0.002831 0.021813 0.018871 0.028982 -0.002872 0.004256 0.001473 -0.014746 0.020275 -0.012333 0.004412 0.007920 1.666528 1.377013 -0.138722 -0.034078 2.136101 0.254435 1.486469 0.001946 68 H 4.438645 8.610374 13.516959 0.139372 1.139632 0.87274284E+01 0.86545886E+02 1.739812 1.676843 -0.995977 2.417928 0.997548 3.306055 8.953533 0.511230 1.208175 -0.727658 0.023305 -0.004236 -0.021941 0.032287 -0.002190 -0.006957 -0.008824 0.005574 0.021492 -0.013015 -0.000583 0.013598 1.755952 2.104168 -0.140420 -0.376837 1.480167 0.033866 1.683520 -0.000019 69 H 3.432258 7.949194 2.789236 0.146031 0.982497 0.73184638E+01 0.70231750E+02 1.647505 1.591384 -0.734385 2.547147 0.999492 3.265327 9.023926 0.491849 1.297661 -0.706805 0.018183 0.007031 0.024156 0.031041 0.003665 0.001711 0.000282 0.009203 0.013726 -0.008178 0.002311 0.005867 1.674624 1.613525 -0.022116 0.357146 1.328911 0.071030 2.081435 0.000595 70 H 2.302409 8.484380 1.843805 0.149575 0.941497 0.71625352E+01 0.69689690E+02 1.702648 1.652474 -1.351260 2.256214 0.993003 3.719237 11.018311 0.440322 1.429663 -0.676791 -0.018069 0.022568 -0.009314 0.030373 -0.003430 0.001967 -0.002632 0.011699 -0.000716 -0.007285 -0.000483 0.007768 1.730622 1.791625 -0.503315 0.032373 1.899550 -0.130448 1.500692 0.000180 71 C 1.861281 9.414888 6.134609 0.647088 19.885264 0.24354568E+03 0.50444049E+04 6.941393 5.667162 -0.219953 1.995366 0.999323 22.279692 63.795905 0.597991 0.494518 -1.001079 -0.029596 -0.013786 -0.010909 0.034424 -0.016790 0.000783 -0.088472 -0.072432 0.101055 -0.070566 -0.045574 0.116140 7.662316 7.403525 -0.637230 -0.411256 8.205821 3.696623 7.377601 0.000966 72 C 2.626081 10.418218 6.967387 -0.223330 25.805221 0.40134649E+03 0.92722343E+04 7.570851 6.613351 0.037444 2.009645 0.998523 29.054456 83.484186 0.648763 0.408653 -1.066533 -0.067346 0.046170 0.071816 0.108742 -0.025636 -0.048201 0.012392 0.013453 0.101025 -0.051014 -0.020078 0.071092 8.094808 6.960925 -0.443922 -0.315748 9.181850 1.844374 8.141650 0.000484 73 C 1.471540 10.196283 9.142022 -0.245546 25.760921 0.42347982E+03 0.99432584E+04 7.653235 6.861576 -0.225845 1.931504 0.996426 29.502570 86.237405 0.625697 0.416914 -1.058276 0.031923 0.063927 -0.085002 0.111046 0.018360 -0.016441 -0.028629 -0.066958 0.121535 -0.059336 -0.004070 0.063405 8.063047 6.896122 0.218640 -1.114927 7.916440 -1.291972 9.376579 0.000665 74 C -0.000667 10.094563 9.435776 0.690694 19.576091 0.22366025E+03 0.45165751E+04 6.786384 5.403680 0.076427 2.111900 0.999781 20.913614 58.351955 0.619532 0.489578 -1.007673 -0.061515 -0.004975 0.023664 0.066097 0.007715 -0.002416 0.090027 -0.078319 -0.012376 -0.075446 -0.036083 0.111529 7.545727 6.760778 0.090161 -0.505924 6.860029 -3.730233 9.016374 0.001100 75 C 0.549241 5.239740 6.134609 0.647115 19.884429 0.24353283E+03 0.50440845E+04 6.941247 5.667038 -0.220025 1.995346 0.999324 22.279420 63.795285 0.597992 0.494522 -1.001074 0.002879 0.032517 -0.010923 0.034423 -0.022959 -0.077002 0.043550 0.065277 0.101049 -0.070555 -0.045567 0.116122 7.662160 8.556842 -0.028803 3.406874 7.052191 -1.492192 7.377446 0.000996 76 C 1.035750 4.075739 6.967387 -0.223326 25.805438 0.40134793E+03 0.92722998E+04 7.570935 6.613384 0.037358 2.009610 0.998523 29.054841 83.486147 0.648757 0.408656 -1.066529 0.073651 0.035245 0.071802 0.108730 0.018654 0.034837 0.035555 0.037702 0.101052 -0.051035 -0.020074 0.071110 8.094928 9.011184 -0.739759 1.755182 7.131787 -0.648754 8.141812 0.000476 77 C 1.420820 5.186569 9.142022 -0.245559 25.761856 0.42349860E+03 0.99438322E+04 7.653456 6.861752 -0.225864 1.931477 0.996428 29.503608 86.241656 0.625684 0.416917 -1.058272 0.039407 -0.059614 -0.085022 0.111065 -0.038177 -0.016548 0.028528 0.001670 0.121517 -0.059335 -0.004035 0.063370 8.063298 7.472210 -0.551161 -0.561417 7.340760 1.611639 9.376923 0.000660 78 C 2.068831 6.512398 9.435776 0.690681 19.576204 0.22366083E+03 0.45165692E+04 6.786263 5.403581 0.076400 2.111882 0.999781 20.913542 58.350774 0.619559 0.489559 -1.007687 0.026450 0.055772 0.023657 0.066104 -0.037768 0.079181 -0.042907 0.025771 -0.012366 -0.075453 -0.036070 0.111523 7.545597 6.757007 -0.088030 -2.977449 6.863553 2.303220 9.016232 0.001099 79 C -2.410522 8.463574 6.134609 0.647052 19.886324 0.24356083E+03 0.50447760E+04 6.941552 5.667284 -0.219877 1.995382 0.999323 22.279974 63.796209 0.597995 0.494508 -1.001088 0.026730 -0.018727 -0.010916 0.034414 0.039765 0.076238 0.044910 0.007120 0.101073 -0.070583 -0.045566 0.116149 7.662493 7.453519 0.665981 -2.995805 8.156204 -2.204505 7.377756 0.000933 80 C -3.661832 8.624245 6.967387 -0.223328 25.805082 0.40134487E+03 0.92721755E+04 7.570807 6.613333 0.037479 2.009661 0.998522 29.054216 83.483050 0.648766 0.408653 -1.066535 -0.006318 -0.081417 0.071824 0.108753 0.006983 0.013359 -0.047929 -0.051101 0.101005 -0.050989 -0.020085 0.071074 8.094748 8.242079 1.183615 -1.439381 7.900567 -1.195609 8.141597 0.000492 81 C -2.892360 7.735350 9.142022 -0.245560 25.761720 0.42349579E+03 0.99437372E+04 7.653393 6.861701 -0.225845 1.931489 0.996427 29.503394 86.240552 0.625691 0.416913 -1.058275 -0.071331 -0.004323 -0.085008 0.111055 0.019818 0.032998 0.000074 0.065301 0.121489 -0.059339 -0.004047 0.063387 8.063225 7.850909 0.332522 1.676399 6.961995 -0.319579 9.376771 0.000658 82 C -2.068164 6.511242 9.435776 0.690678 19.576335 0.22366212E+03 0.45166002E+04 6.786290 5.403596 0.076450 2.111902 0.999781 20.913534 58.350706 0.619558 0.489558 -1.007688 0.035078 -0.050783 0.023657 0.066099 0.030046 -0.076755 -0.047110 0.052536 -0.012410 -0.075456 -0.036070 0.111525 7.545634 6.913220 -0.002113 3.483403 6.707424 1.426959 9.016259 0.001100 83 C 8.534931 2.144213 0.995341 0.647078 19.884890 0.24353854E+03 0.50442409E+04 6.941342 5.667090 -0.219918 1.995372 0.999324 22.280034 63.797643 0.597990 0.494520 -1.001074 -0.029592 0.013788 0.010913 0.034422 0.016770 -0.000803 -0.088452 -0.072434 0.101035 -0.070525 -0.045593 0.116119 7.662274 7.403520 0.637107 0.411180 8.205788 3.696598 7.377514 0.001001 84 C 9.299731 1.140883 0.162563 -0.223334 25.806267 0.40136245E+03 0.92727590E+04 7.571152 6.613527 0.037267 2.009564 0.998523 29.055912 83.490952 0.648744 0.408659 -1.066523 -0.067347 -0.046155 -0.071806 0.108729 0.025660 0.048215 0.012383 0.013427 0.101059 -0.051052 -0.020057 0.071109 8.095184 6.961168 0.443904 0.315780 9.182339 1.844465 8.142043 0.000468 85 C 8.145190 1.362818 12.247828 -0.245547 25.761577 0.42349297E+03 0.99436643E+04 7.653398 6.861704 -0.225883 1.931479 0.996428 29.503294 86.240508 0.625686 0.416916 -1.058272 0.031922 -0.063916 0.085020 0.111053 -0.018381 0.016434 -0.028607 -0.066961 0.121545 -0.059347 -0.004044 0.063390 8.063230 6.896272 -0.218710 1.114997 7.916532 -1.292010 9.376884 0.000656 86 C 6.672983 1.464538 11.954074 0.690688 19.576099 0.22366050E+03 0.45165822E+04 6.786383 5.403681 0.076380 2.111882 0.999781 20.913662 58.352129 0.619532 0.489577 -1.007673 -0.061523 0.005008 -0.023634 0.066096 -0.007727 0.002412 0.090032 -0.078309 -0.012354 -0.075451 -0.036081 0.111532 7.545720 6.760813 -0.090185 0.505947 6.859992 -3.730212 9.016357 0.001101 87 C 7.222891 6.319361 0.995341 0.647086 19.884827 0.24353780E+03 0.50442151E+04 6.941327 5.667084 -0.219996 1.995352 0.999323 22.279776 63.796561 0.597991 0.494520 -1.001075 0.002851 -0.032526 0.010900 0.034422 0.022977 0.077002 0.043530 0.065265 0.101014 -0.070525 -0.045588 0.116114 7.662257 8.556937 0.028831 -3.406915 7.052334 -1.492231 7.377499 0.001001 88 C 7.709400 7.483362 0.162563 -0.223330 25.806037 0.40135806E+03 0.92726148E+04 7.571094 6.613493 0.037301 2.009581 0.998523 29.055504 83.489073 0.648746 0.408659 -1.066524 0.073638 -0.035250 -0.071805 0.108725 -0.018656 -0.034837 0.035573 0.037722 0.101042 -0.051054 -0.020066 0.071120 8.095117 9.011393 0.739829 -1.755251 7.131963 -0.648762 8.141995 0.000474 89 C 8.094470 6.372532 12.247828 -0.245552 25.761819 0.42349856E+03 0.99438314E+04 7.653475 6.861778 -0.225927 1.931463 0.996427 29.503440 86.241176 0.625679 0.416920 -1.058270 0.039384 0.059606 0.085026 0.111055 0.038175 0.016563 0.028527 0.001630 0.121560 -0.059337 -0.004051 0.063387 8.063313 7.472111 0.551140 0.561453 7.340796 1.611660 9.377031 0.000662 90 C 8.742482 5.046703 11.954074 0.690681 19.576163 0.22366061E+03 0.45165644E+04 6.786258 5.403582 0.076367 2.111872 0.999781 20.913517 58.350722 0.619558 0.489559 -1.007687 0.026418 -0.055791 -0.023630 0.066098 0.037768 -0.079175 -0.042921 0.025766 -0.012351 -0.075450 -0.036076 0.111525 7.545586 6.756980 0.088036 2.977451 6.863552 2.303208 9.016225 0.001098 91 C 4.263128 3.095527 0.995341 0.647096 19.884641 0.24353498E+03 0.50441494E+04 6.941311 5.667071 -0.220061 1.995331 0.999323 22.279777 63.796827 0.597988 0.494524 -1.001072 0.026739 0.018739 0.010910 0.034426 -0.039751 -0.076200 0.044922 0.007172 0.101031 -0.070525 -0.045594 0.116119 7.662233 7.453402 -0.665911 2.995717 8.155838 -2.204353 7.377459 0.000999 92 C 3.011818 2.934856 0.162563 -0.223335 25.806388 0.40136495E+03 0.92728186E+04 7.571157 6.613543 0.037269 2.009562 0.998524 29.055891 83.490527 0.648744 0.408658 -1.066524 -0.006293 0.081403 -0.071803 0.108728 -0.007012 -0.013391 -0.047946 -0.051166 0.101062 -0.051057 -0.020055 0.071111 8.095182 8.242585 -1.183731 1.439467 7.900901 -1.195720 8.142060 0.000470 93 C 3.781290 3.823751 12.247828 -0.245551 25.761772 0.42349715E+03 0.99437910E+04 7.653462 6.861762 -0.225901 1.931470 0.996428 29.503439 86.241172 0.625680 0.416919 -1.058270 -0.071313 0.004313 0.085025 0.111056 -0.019806 -0.032985 0.000075 0.065313 0.121553 -0.059346 -0.004039 0.063385 8.063301 7.850914 -0.332437 -1.676435 6.961982 -0.319612 9.377007 0.000661 94 C 4.605486 5.047859 11.954074 0.690674 19.576356 0.22366234E+03 0.45166044E+04 6.786287 5.403592 0.076395 2.111880 0.999781 20.913540 58.350667 0.619560 0.489557 -1.007689 0.035096 0.050775 -0.023641 0.066096 -0.030049 0.076757 -0.047111 0.052531 -0.012357 -0.075449 -0.036080 0.111529 7.545629 6.913209 0.002130 -3.483411 6.707405 1.426935 9.016273 0.001095 95 C 4.812369 2.144213 8.125291 0.647073 19.884648 0.24353498E+03 0.50441443E+04 6.941263 5.667035 -0.219883 1.995389 0.999323 22.279820 63.796705 0.597996 0.494517 -1.001076 0.029593 0.013777 0.010916 0.034420 -0.016757 0.000820 -0.088443 -0.072438 0.101019 -0.070499 -0.045610 0.116109 7.662176 7.403438 -0.637126 -0.411198 8.205656 3.696528 7.377433 0.001008 96 C 4.047569 1.140883 7.292513 -0.223329 25.806692 0.40137072E+03 0.92729913E+04 7.571245 6.613619 0.037195 2.009532 0.998524 29.056169 83.491687 0.648736 0.408662 -1.066521 0.067355 -0.046135 -0.071786 0.108712 -0.025688 -0.048243 0.012367 0.013459 0.101113 -0.051098 -0.020050 0.071148 8.095275 6.961249 -0.443937 -0.315819 9.182382 1.844544 8.142192 0.000466 97 C 5.202110 1.362818 5.117878 -0.245548 25.762173 0.42350662E+03 0.99440782E+04 7.653570 6.861866 -0.225974 1.931443 0.996428 29.503800 86.242771 0.625671 0.416923 -1.058267 -0.031923 -0.063897 0.085033 0.111052 0.018392 -0.016422 -0.028602 -0.066925 0.121592 -0.059340 -0.004048 0.063388 8.063404 6.896428 0.218733 -1.115040 7.916589 -1.292077 9.377194 0.000670 98 C 6.674317 1.464538 4.824124 0.690688 19.576304 0.22366358E+03 0.45166647E+04 6.786450 5.403732 0.076331 2.111864 0.999781 20.913857 58.353010 0.619527 0.489580 -1.007671 0.061525 0.005031 -0.023621 0.066095 0.007727 -0.002414 0.090037 -0.078297 -0.012321 -0.075453 -0.036080 0.111534 7.545791 6.760853 0.090201 -0.505966 6.860049 -3.730257 9.016472 0.001100 99 C 6.124409 6.319361 8.125291 0.647102 19.884171 0.24352795E+03 0.50439695E+04 6.941200 5.666982 -0.220040 1.995341 0.999323 22.279597 63.796178 0.597993 0.494523 -1.001072 -0.002875 -0.032523 0.010922 0.034429 -0.022991 -0.076999 0.043519 0.065243 0.101023 -0.070503 -0.045607 0.116109 7.662111 8.556723 -0.028854 3.406840 7.052220 -1.492213 7.377390 0.001017 100 C 5.637900 7.483362 7.292513 -0.223333 25.806822 0.40137204E+03 0.92730357E+04 7.571271 6.613625 0.037181 2.009522 0.998524 29.056360 83.492482 0.648736 0.408661 -1.066521 -0.073640 -0.035261 -0.071786 0.108717 0.018665 0.034827 0.035588 0.037757 0.101115 -0.051089 -0.020047 0.071136 8.095316 9.011581 -0.739845 1.755339 7.132110 -0.648793 8.142255 0.000463 101 C 5.252830 6.372532 5.117878 -0.245556 25.762258 0.42350786E+03 0.99441173E+04 7.653581 6.861866 -0.225943 1.931448 0.996428 29.503957 86.243347 0.625672 0.416922 -1.058267 -0.039387 0.059599 0.085040 0.111064 -0.038184 -0.016543 0.028514 0.001622 0.121574 -0.059347 -0.004023 0.063370 8.063426 7.472171 -0.551142 -0.561436 7.340886 1.611693 9.377220 0.000666 102 C 4.604819 5.046703 4.824124 0.690695 19.575990 0.22365841E+03 0.45165180E+04 6.786272 5.403593 0.076269 2.111842 0.999781 20.913511 58.351086 0.619550 0.489566 -1.007681 -0.026413 -0.055794 -0.023631 0.066099 -0.037774 0.079180 -0.042920 0.025764 -0.012318 -0.075449 -0.036084 0.111533 7.545597 6.756991 -0.088030 -2.977446 6.863559 2.303211 9.016240 0.001099 103 C 9.084172 3.095527 8.125291 0.647080 19.884604 0.24353421E+03 0.50441250E+04 6.941250 5.667021 -0.219961 1.995360 0.999323 22.279852 63.796803 0.597997 0.494517 -1.001076 -0.026733 0.018747 0.010917 0.034427 0.039742 0.076185 0.044925 0.007200 0.101018 -0.070499 -0.045606 0.116105 7.662161 7.453355 0.665880 -2.995697 8.155718 -2.204320 7.377410 0.001012 104 C 10.335482 2.934856 7.292513 -0.223332 25.806559 0.40136751E+03 0.92729104E+04 7.571232 6.613592 0.037201 2.009536 0.998524 29.056166 83.491992 0.648737 0.408662 -1.066520 0.006289 0.081399 -0.071791 0.108717 0.007020 0.013399 -0.047960 -0.051203 0.101105 -0.051086 -0.020052 0.071138 8.095270 8.242670 1.183746 -1.439506 7.900966 -1.195738 8.142174 0.000463 105 C 9.566010 3.823751 5.117878 -0.245553 25.762043 0.42350326E+03 0.99439710E+04 7.653512 6.861808 -0.225929 1.931460 0.996428 29.503639 86.241930 0.625679 0.416919 -1.058270 0.071309 0.004302 0.085036 0.111061 0.019787 0.032975 0.000077 0.065322 0.121547 -0.059337 -0.004038 0.063375 8.063353 7.850968 0.332386 1.676474 6.961978 -0.319624 9.377113 0.000663 106 C 8.741814 5.047859 4.824124 0.690697 19.576232 0.22366079E+03 0.45165832E+04 6.786354 5.403640 0.076218 2.111824 0.999781 20.913672 58.351856 0.619543 0.489569 -1.007679 -0.035120 0.050769 -0.023616 0.066095 0.030042 -0.076765 -0.047102 0.052553 -0.012315 -0.075446 -0.036088 0.111534 7.545705 6.913298 -0.002150 3.483459 6.707425 1.426931 9.016391 0.001101 107 C -1.861281 9.414888 13.264559 0.647058 19.885324 0.24354517E+03 0.50443971E+04 6.941378 5.667127 -0.219817 1.995403 0.999324 22.280050 63.797176 0.597997 0.494513 -1.001081 0.029585 -0.013773 -0.010929 0.034415 0.016774 -0.000807 -0.088456 -0.072436 0.101031 -0.070528 -0.045594 0.116123 7.662309 7.403576 0.637155 0.411205 8.205800 3.696607 7.377553 0.000986 108 C -2.626081 10.418218 14.097337 -0.223328 25.806124 0.40136098E+03 0.92727033E+04 7.571116 6.613521 0.037261 2.009567 0.998523 29.055631 83.489657 0.648744 0.408660 -1.066524 0.067353 0.046160 0.071795 0.108728 0.025669 0.048223 0.012383 0.013448 0.101055 -0.051061 -0.020059 0.071121 8.095130 6.961170 0.443953 0.315775 9.182236 1.844464 8.141984 0.000473 109 C -1.471540 10.196283 2.012072 -0.245558 25.762514 0.42351280E+03 0.99442544E+04 7.653564 6.861849 -0.225854 1.931468 0.996429 29.504309 86.244246 0.625682 0.416915 -1.058272 -0.031922 0.063936 -0.085048 0.111085 -0.018389 0.016425 -0.028559 -0.066957 0.121457 -0.059334 -0.003998 0.063331 8.063399 6.896428 -0.218712 1.115046 7.916748 -1.292018 9.377021 0.000674 110 C 0.000667 10.094563 2.305826 0.690704 19.576082 0.22366093E+03 0.45166007E+04 6.786428 5.403722 0.076293 2.111856 0.999781 20.913717 58.352672 0.619523 0.489584 -1.007668 0.061529 -0.005030 0.023644 0.066107 -0.007742 0.002432 0.090037 -0.078342 -0.012374 -0.075461 -0.036086 0.111547 7.545755 6.760877 -0.090185 0.505951 6.860036 -3.730210 9.016351 0.001098 111 C -0.549241 5.239740 13.264559 0.647087 19.884892 0.24353940E+03 0.50442481E+04 6.941313 5.667085 -0.220004 1.995350 0.999323 22.279671 63.795917 0.597995 0.494517 -1.001078 -0.002860 0.032526 -0.010910 0.034426 0.022982 0.077005 0.043532 0.065268 0.101008 -0.070527 -0.045593 0.116120 7.662235 8.556922 0.028830 -3.406918 7.052284 -1.492213 7.377500 0.000990 112 C -1.035750 4.075739 14.097337 -0.223328 25.805756 0.40135391E+03 0.92724802E+04 7.571017 6.613449 0.037326 2.009595 0.998523 29.055134 83.487406 0.648751 0.408658 -1.066527 -0.073648 0.035245 0.071799 0.108726 -0.018660 -0.034840 0.035573 0.037725 0.101042 -0.051056 -0.020068 0.071124 8.095021 9.011306 0.739786 -1.755227 7.131880 -0.648781 8.141876 0.000473 113 C -1.420820 5.186569 2.012072 -0.245554 25.761623 0.42349496E+03 0.99437104E+04 7.653381 6.861706 -0.225854 1.931489 0.996427 29.503246 86.240016 0.625689 0.416915 -1.058274 -0.039398 -0.059617 -0.085039 0.111077 0.038173 0.016543 0.028515 0.001630 0.121489 -0.059324 -0.004030 0.063353 8.063201 7.472066 0.551151 0.561414 7.340718 1.611616 9.376819 0.000676 114 C -2.068831 6.512398 2.305826 0.690723 19.575701 0.22365478E+03 0.45164351E+04 6.786270 5.403597 0.076160 2.111812 0.999781 20.913371 58.351003 0.619540 0.489575 -1.007675 -0.026406 0.055796 0.023651 0.066105 0.037797 -0.079175 -0.042919 0.025780 -0.012347 -0.075441 -0.036102 0.111543 7.545588 6.757020 0.088038 2.977455 6.863552 2.303177 9.016192 0.001097 115 C 2.410522 8.463574 13.264559 0.647113 19.883987 0.24352555E+03 0.50439110E+04 6.941164 5.666959 -0.220051 1.995337 0.999323 22.279584 63.796235 0.597993 0.494524 -1.001071 -0.026726 -0.018755 -0.010921 0.034429 -0.039737 -0.076186 0.044925 0.007175 0.101003 -0.070506 -0.045594 0.116101 7.662066 7.453254 -0.665883 2.995644 8.155644 -2.204281 7.377301 0.001022 116 C 3.661832 8.624245 14.097337 -0.223332 25.806314 0.40136262E+03 0.92727662E+04 7.571177 6.613543 0.037215 2.009546 0.998524 29.055921 83.491062 0.648740 0.408661 -1.066521 0.006292 -0.081398 0.071783 0.108711 -0.007021 -0.013396 -0.047966 -0.051218 0.101081 -0.051088 -0.020055 0.071143 8.095218 8.242604 -1.183752 1.439486 7.900966 -1.195720 8.142084 0.000458 117 C 2.892360 7.735350 2.012072 -0.245556 25.762157 0.42350515E+03 0.99440256E+04 7.653514 6.861807 -0.225844 1.931478 0.996429 29.503862 86.242606 0.625681 0.416917 -1.058271 0.071329 -0.004315 -0.085051 0.111086 -0.019798 -0.032947 0.000061 0.065310 0.121483 -0.059329 -0.004006 0.063335 8.063355 7.851001 -0.332425 -1.676447 6.962029 -0.319663 9.377036 0.000668 118 C 2.068164 6.511242 2.305826 0.690703 19.576141 0.22365962E+03 0.45165510E+04 6.786325 5.403622 0.076202 2.111818 0.999781 20.913567 58.351399 0.619546 0.489569 -1.007680 -0.035109 -0.050776 0.023646 0.066106 -0.030055 0.076752 -0.047122 0.052567 -0.012336 -0.075449 -0.036091 0.111540 7.545667 6.913262 0.002147 -3.483428 6.707434 1.426913 9.016303 0.001098 119 N 1.750498 11.060904 7.973138 -0.280032 31.635083 0.51321252E+03 0.12481534E+05 8.609335 7.463864 -0.536812 1.851072 0.998474 28.727826 81.942996 0.618691 0.407063 -1.078416 0.079903 -0.143646 0.033989 0.167851 0.018656 -0.080623 0.004269 -0.058581 0.186515 -0.103767 0.001409 0.102357 9.442651 6.829615 -0.259841 -1.626626 10.635541 0.056870 10.862796 0.057158 120 N 2.030124 4.512673 7.973138 -0.280040 31.635008 0.51320852E+03 0.12481441E+05 8.609400 7.463893 -0.536794 1.851073 0.998474 28.727875 81.943740 0.618681 0.407069 -1.078410 -0.164353 0.002634 0.033983 0.167851 -0.034710 0.044007 0.067675 -0.003046 0.186522 -0.103771 0.001423 0.102348 9.442747 9.909175 -1.518098 0.862603 7.556106 1.380304 10.862961 0.057155 121 N -3.780623 7.544625 7.973138 -0.280034 31.634894 0.51320871E+03 0.12481440E+05 8.609378 7.463901 -0.536863 1.851057 0.998474 28.727704 81.943091 0.618680 0.407070 -1.078410 0.084443 0.141019 0.033990 0.167846 0.016042 0.036621 -0.071968 0.061589 0.186516 -0.103774 0.001406 0.102368 9.442700 9.459091 1.777965 0.764116 8.006153 -1.437079 10.862855 0.057156 122 N 8.424148 0.498197 13.416712 -0.280041 31.635272 0.51321390E+03 0.12481604E+05 8.609425 7.463906 -0.536772 1.851076 0.998474 28.728075 81.944422 0.618684 0.407066 -1.078412 0.079898 0.143659 -0.033981 0.167858 -0.018683 0.080601 0.004267 -0.058596 0.186506 -0.103763 0.001426 0.102337 9.442778 6.829719 0.259859 1.626752 10.635615 0.056956 10.863000 0.057168 123 N 8.703774 7.046428 13.416712 -0.280044 31.635817 0.51322379E+03 0.12481871E+05 8.609392 7.463876 -0.536672 1.851098 0.998475 28.728432 81.944789 0.618700 0.407055 -1.078422 -0.164373 -0.002635 -0.033980 0.167869 0.034722 -0.043996 0.067656 -0.003087 0.186494 -0.103759 0.001434 0.102325 9.442738 9.909106 1.518063 -0.862654 7.556105 1.380325 10.863004 0.057164 124 N 2.893027 4.014476 13.416712 -0.280049 31.635472 0.51321707E+03 0.12481684E+05 8.609404 7.463889 -0.536677 1.851097 0.998475 28.728229 81.944518 0.618691 0.407062 -1.078416 0.084465 -0.141026 -0.033981 0.167861 -0.016031 -0.036596 -0.071938 0.061683 0.186502 -0.103770 0.001437 0.102333 9.442751 9.459006 -1.777907 -0.764077 8.006213 -1.437259 10.863033 0.057151 125 N 4.923152 0.498197 6.286762 -0.280056 31.636642 0.51324009E+03 0.12482357E+05 8.609461 7.463929 -0.536541 1.851118 0.998476 28.729162 81.946957 0.618706 0.407048 -1.078428 -0.079908 0.143682 -0.033970 0.167880 0.018734 -0.080567 0.004279 -0.058606 0.186508 -0.103759 0.001448 0.102311 9.442802 6.829754 -0.259860 -1.626777 10.635476 0.056911 10.863177 0.057151 126 N 4.643526 7.046428 6.286762 -0.280054 31.635912 0.51322473E+03 0.12481918E+05 8.609452 7.463915 -0.536603 1.851109 0.998475 28.728649 81.945887 0.618693 0.407059 -1.078418 0.164374 -0.002643 -0.033969 0.167868 -0.034745 0.043992 0.067642 -0.003127 0.186518 -0.103768 0.001449 0.102319 9.442806 9.909128 -1.518022 0.862692 7.556120 1.380362 10.863171 0.057149 127 N 10.454273 4.014476 6.286762 -0.280044 31.635708 0.51322156E+03 0.12481827E+05 8.609439 7.463910 -0.536666 1.851095 0.998475 28.728457 81.945406 0.618691 0.407061 -1.078416 -0.084474 -0.141035 -0.033968 0.167870 0.016013 0.036592 -0.071909 0.061719 0.186520 -0.103752 0.001434 0.102318 9.442793 9.459062 1.777889 0.764054 8.006208 -1.437311 10.863109 0.057171 128 N -1.750498 11.060904 0.843188 -0.280042 31.635672 0.51322225E+03 0.12481874E+05 8.609527 7.463993 -0.536850 1.851048 0.998474 28.728435 81.945995 0.618676 0.407069 -1.078408 -0.079902 -0.143654 0.033970 0.167853 -0.018688 0.080609 0.004256 -0.058630 0.186544 -0.103785 0.001435 0.102350 9.442884 6.829789 0.259874 1.626742 10.635760 0.056906 10.863103 0.057144 129 N -2.030124 4.512673 0.843188 -0.280038 31.635579 0.51322055E+03 0.12481785E+05 8.609407 7.463903 -0.536792 1.851069 0.998474 28.728246 81.944519 0.618692 0.407061 -1.078417 0.164365 0.002629 0.033973 0.167860 0.034726 -0.043987 0.067675 -0.003060 0.186534 -0.103773 0.001430 0.102343 9.442746 9.909172 1.518100 -0.862661 7.556133 1.380287 10.862933 0.057156 130 N 3.780623 7.544625 0.843188 -0.280045 31.635513 0.51321754E+03 0.12481721E+05 8.609470 7.463935 -0.536761 1.851073 0.998475 28.728324 81.945356 0.618682 0.407067 -1.078411 -0.084467 0.141023 0.033968 0.167857 -0.016035 -0.036605 -0.071922 0.061712 0.186539 -0.103775 0.001442 0.102333 9.442835 9.459125 -1.777939 -0.764039 8.006290 -1.437316 10.863090 0.057147 131 O 0.601296 9.359404 6.284908 -0.679812 40.114807 0.76060188E+03 0.19968269E+05 9.357481 8.653641 -0.055907 1.998666 0.995173 30.405191 83.892380 0.631904 0.369208 -1.129501 0.017394 0.025856 0.044075 0.053979 0.003020 -0.010738 -0.077596 0.084027 -0.019395 -0.102018 0.039331 0.062687 9.794628 11.574509 0.121623 -0.104382 9.524574 2.527537 8.284802 -0.001425 132 O 2.450564 8.699379 5.304968 -0.609534 35.640965 0.54820241E+03 0.13230159E+05 8.564650 7.232715 0.422355 2.179189 0.995099 28.137413 73.874976 0.709233 0.357843 -1.141001 0.009582 0.003905 0.006579 0.012261 -0.080823 -0.031842 -0.021576 -0.112786 0.104723 -0.125134 0.043542 0.081592 9.546936 8.781563 -3.614622 -1.813833 10.076430 3.578093 9.782815 0.000710 133 O -0.816187 10.707195 8.685562 -0.526984 32.246080 0.50189320E+03 0.11823495E+05 7.938004 6.869753 0.660376 2.281385 0.997578 26.554880 68.414711 0.737343 0.352616 -1.147601 0.009492 -0.000122 0.017633 0.020026 -0.026245 0.029491 -0.011549 -0.099236 0.123035 -0.082186 0.022399 0.059787 8.688099 6.573901 -1.563693 1.805198 9.345926 -4.153815 10.144470 0.055069 134 O -0.367718 9.407952 10.410155 -0.663875 45.671378 0.66620035E+03 0.16886440E+05 10.134269 8.042952 0.190675 2.088950 0.996329 29.293059 78.904193 0.663614 0.364131 -1.135669 -0.033395 0.078542 -0.040904 0.094643 0.013716 -0.020691 0.036323 -0.093209 0.101916 -0.072431 0.003989 0.068442 11.708286 6.903899 1.749346 -2.065909 11.976927 -6.608658 16.244031 0.008456 135 O 1.131184 6.358661 6.284908 -0.679943 40.115753 0.76061343E+03 0.19968575E+05 9.357434 8.653531 -0.055218 1.998858 0.995177 30.405818 83.893113 0.631930 0.369193 -1.129517 0.013726 -0.028007 0.044063 0.053984 0.034893 -0.061825 0.048118 -0.047222 -0.019347 -0.102029 0.039331 0.062698 9.794635 9.931666 0.826913 2.241217 11.167323 -1.173440 8.284916 -0.001566 136 O -0.365049 5.087160 5.304968 -0.609836 35.649473 0.54836966E+03 0.13235259E+05 8.566101 7.233908 0.422474 2.179154 0.995098 28.141026 73.888431 0.709158 0.357852 -1.140989 -0.001370 -0.010278 0.006578 0.012279 -0.008426 -0.002774 0.038361 0.196366 0.104693 -0.125121 0.043530 0.081590 9.548592 12.885393 1.246942 4.006299 5.975968 -0.218345 9.784415 0.000406 137 O 3.007147 6.912342 8.685562 -0.526975 32.245038 0.50187150E+03 0.11822847E+05 7.937832 6.869608 0.660416 2.281409 0.997577 26.554352 68.412792 0.737350 0.352617 -1.147602 -0.004861 -0.008144 0.017619 0.020009 -0.029845 -0.024742 -0.019765 0.095072 0.123046 -0.082184 0.022401 0.059782 8.687911 10.006906 -0.418430 -4.499797 5.912578 0.513519 10.144248 0.055066 138 O 1.657735 7.173578 10.410155 -0.663903 45.672042 0.66620412E+03 0.16886597E+05 10.134476 8.043070 0.190230 2.088828 0.996324 29.292928 78.904542 0.663596 0.364139 -1.135660 0.084753 -0.010295 -0.040915 0.094674 -0.047219 0.041786 -0.000218 0.022862 0.101887 -0.072430 0.004015 0.068415 11.708569 9.193878 -3.071389 -4.690535 9.687240 5.093625 16.244590 0.008423 139 O -1.732480 7.400136 6.284908 -0.679646 40.108968 0.76045602E+03 0.19963465E+05 9.356602 8.652844 -0.056075 1.998660 0.995173 30.402349 83.882247 0.631931 0.369211 -1.129500 -0.031066 0.002057 0.044088 0.053973 -0.037925 0.072592 0.029510 -0.036820 -0.019437 -0.102065 0.039363 0.062702 9.793680 10.141423 -0.948656 -2.136504 10.955607 -1.353784 8.284011 -0.001310 140 O -2.085516 9.331662 5.304968 -0.609321 35.635187 0.54809068E+03 0.13226739E+05 8.563612 7.231878 0.422328 2.179226 0.995098 28.135167 73.866168 0.709291 0.357834 -1.141013 -0.008183 0.006347 0.006574 0.012267 0.089245 0.034595 -0.016811 -0.083600 0.104724 -0.125133 0.043550 0.081583 9.545739 6.621521 2.367651 -2.191454 12.234074 -3.359416 9.781620 0.000970 141 O -2.190959 5.498664 8.685562 -0.526935 32.243886 0.50184946E+03 0.11822199E+05 7.937669 6.869477 0.660338 2.281400 0.997576 26.553729 68.410834 0.737354 0.352619 -1.147600 -0.004611 0.008261 0.017613 0.019993 0.056084 -0.004753 0.031319 0.004170 0.123019 -0.082179 0.022400 0.059779 8.687728 7.298402 1.982056 2.694540 8.620767 3.640112 10.144017 0.055072 142 O -1.290017 6.536672 10.410155 -0.663869 45.671417 0.66618710E+03 0.16886058E+05 10.134383 8.042966 0.190315 2.088858 0.996326 29.292643 78.903529 0.663600 0.364139 -1.135660 -0.051280 -0.068217 -0.040934 0.094650 0.033525 -0.021058 -0.036073 0.070384 0.101931 -0.072457 0.004051 0.068406 11.708481 12.223866 1.322058 6.756490 6.657192 1.515283 16.244385 0.008451 143 O 7.274946 2.199697 0.845042 -0.679909 40.115280 0.76060530E+03 0.19968372E+05 9.357538 8.653638 -0.055710 1.998724 0.995173 30.405320 83.892627 0.631907 0.369207 -1.129503 0.017368 -0.025828 -0.044047 0.053934 -0.003006 0.010743 -0.077580 0.084073 -0.019454 -0.102018 0.039351 0.062667 9.794713 11.574904 -0.121599 0.104445 9.524478 2.527553 8.284758 -0.001596 144 O 9.124214 2.859722 1.824982 -0.609941 35.654651 0.54846754E+03 0.13238249E+05 8.566992 7.234614 0.422479 2.179115 0.995103 28.143078 73.896224 0.709113 0.357858 -1.140982 0.009529 -0.003922 -0.006602 0.012238 0.080834 0.031817 -0.021581 -0.112815 0.104750 -0.125145 0.043537 0.081608 9.549622 8.784048 3.615771 1.814314 10.079326 3.579220 9.785490 0.000326 145 O 5.857463 0.851906 12.704288 -0.526985 32.245654 0.50188669E+03 0.11823303E+05 7.937938 6.869717 0.660357 2.281383 0.997577 26.554698 68.414127 0.737343 0.352617 -1.147601 0.009494 0.000202 -0.017585 0.019986 0.026226 -0.029502 -0.011545 -0.099236 0.123062 -0.082187 0.022401 0.059786 8.688005 6.573877 1.563676 -1.805197 9.345775 -4.153720 10.144363 0.055078 146 O 6.305932 2.151149 10.979695 -0.663919 45.672291 0.66621609E+03 0.16886935E+05 10.134390 8.043036 0.190775 2.088974 0.996330 29.293397 78.905271 0.663612 0.364130 -1.135670 -0.033424 -0.078517 0.040928 0.094643 -0.013721 0.020698 0.036329 -0.093188 0.101952 -0.072433 0.003986 0.068446 11.708433 6.903994 -1.749404 2.066008 11.977031 -6.608764 16.244274 0.008418 147 O 7.804834 5.200440 0.845042 -0.679917 40.113732 0.76056273E+03 0.19966912E+05 9.357153 8.653272 -0.055234 1.998872 0.995176 30.404787 83.889572 0.631936 0.369196 -1.129515 0.013684 0.027953 -0.044061 0.053945 -0.034907 0.061822 0.048115 -0.047216 -0.019416 -0.102034 0.039350 0.062683 9.794325 9.931322 -0.827000 -2.241091 11.167102 -1.173352 8.284550 -0.001594 148 O 6.308601 6.471941 1.824982 -0.609878 35.651996 0.54841838E+03 0.13236751E+05 8.566550 7.234274 0.422346 2.179092 0.995099 28.141982 73.892227 0.709133 0.357857 -1.140984 -0.001397 0.010211 -0.006611 0.012244 0.008435 0.002767 0.038349 0.196390 0.104716 -0.125130 0.043532 0.081598 9.549105 12.886103 -1.246989 -4.006542 5.976280 -0.218375 9.784933 0.000366 149 O 9.680797 4.646759 12.704288 -0.526970 32.245257 0.50187777E+03 0.11823041E+05 7.937891 6.869673 0.660330 2.281381 0.997577 26.554464 68.413394 0.737343 0.352619 -1.147599 -0.004918 0.008107 -0.017579 0.019973 0.029850 0.024744 -0.019774 0.095047 0.123053 -0.082181 0.022400 0.059780 8.687959 10.006916 0.418425 4.499795 5.912642 0.513505 10.144318 0.055076 150 O 8.331385 4.385523 10.979695 -0.663867 45.670643 0.66618061E+03 0.16885845E+05 10.134268 8.042926 0.190217 2.088832 0.996325 29.292424 78.902713 0.663602 0.364139 -1.135661 0.084702 0.010295 0.040937 0.094638 0.047217 -0.041784 -0.000229 0.022851 0.101924 -0.072428 0.004009 0.068420 11.708304 9.193669 3.071287 4.690421 9.687027 5.093460 16.244218 0.008455 151 O 4.941170 4.158965 0.845042 -0.679924 40.114839 0.76059000E+03 0.19967844E+05 9.357405 8.653494 -0.055667 1.998740 0.995173 30.405163 83.891571 0.631920 0.369202 -1.129508 -0.031067 -0.002126 -0.044059 0.053953 0.037909 -0.072572 0.029489 -0.036847 -0.019452 -0.102035 0.039359 0.062677 9.794593 10.142278 0.948695 2.136766 10.956767 -1.354110 8.284733 -0.001585 152 O 4.588134 2.227439 1.824982 -0.609926 35.653700 0.54844943E+03 0.13237689E+05 8.566804 7.234464 0.422523 2.179133 0.995102 28.142763 73.894820 0.709125 0.357855 -1.140985 -0.008153 -0.006295 -0.006600 0.012233 -0.089276 -0.034597 -0.016767 -0.083604 0.104762 -0.125155 0.043541 0.081614 9.549401 6.623963 -2.368679 2.192426 12.239007 -3.360737 9.785233 0.000342 153 O 4.482691 6.060437 12.704288 -0.526960 32.244732 0.50186765E+03 0.11822739E+05 7.937806 6.869605 0.660336 2.281388 0.997577 26.554174 68.412384 0.737346 0.352619 -1.147599 -0.004593 -0.008293 -0.017587 0.019979 -0.056092 0.004759 0.031317 0.004166 0.123039 -0.082191 0.022411 0.059780 8.687869 7.298496 -1.982088 -2.694576 8.620921 3.640154 10.144191 0.055074 154 O 5.383633 5.022429 10.979695 -0.663868 45.669993 0.66616079E+03 0.16885201E+05 10.134138 8.042776 0.190428 2.088903 0.996326 29.292111 78.901306 0.663613 0.364136 -1.135664 -0.051283 0.068209 0.040926 0.094644 -0.033517 0.021059 -0.036082 0.070374 0.101967 -0.072458 0.004046 0.068412 11.708194 12.223523 -1.321975 -6.756347 6.657031 1.515191 16.244027 0.008459 155 O 6.072354 2.199697 7.974992 -0.679921 40.114786 0.76059390E+03 0.19967990E+05 9.357457 8.653574 -0.055680 1.998739 0.995172 30.405078 83.891690 0.631910 0.369207 -1.129504 -0.017365 -0.025817 -0.044004 0.053892 0.003000 -0.010738 -0.077571 0.084069 -0.019490 -0.102010 0.039358 0.062652 9.794614 11.574805 0.121575 -0.104459 9.524370 2.527495 8.284666 -0.001625 156 O 4.223086 2.859722 8.954932 -0.609976 35.654827 0.54847113E+03 0.13238362E+05 8.567039 7.234656 0.422458 2.179103 0.995103 28.143143 73.896562 0.709108 0.357860 -1.140980 -0.009510 -0.003905 -0.006583 0.012207 -0.080838 -0.031817 -0.021582 -0.112832 0.104747 -0.125152 0.043536 0.081617 9.549669 8.784104 -3.615794 -1.814339 10.079360 3.579218 9.785543 0.000226 157 O 7.489837 0.851906 5.574338 -0.526977 32.245984 0.50189460E+03 0.11823548E+05 7.938019 6.869793 0.660267 2.281353 0.997577 26.554855 68.414943 0.737335 0.352619 -1.147597 -0.009483 0.000241 -0.017554 0.019953 -0.026231 0.029505 -0.011538 -0.099222 0.123084 -0.082188 0.022403 0.059785 8.688083 6.573922 -1.563667 1.805196 9.345830 -4.153750 10.144497 0.055070 158 O 7.041368 2.151149 3.849745 -0.663848 45.670662 0.66618617E+03 0.16885991E+05 10.134177 8.042871 0.190679 2.088959 0.996329 29.292703 78.903029 0.663617 0.364131 -1.135669 0.033426 -0.078504 0.040931 0.094634 0.013718 -0.020703 0.036330 -0.093198 0.101975 -0.072441 0.003988 0.068453 11.708170 6.903856 1.749371 -2.065989 11.976747 -6.608587 16.243908 0.008488 159 O 5.542466 5.200440 7.974992 -0.679990 40.115154 0.76059552E+03 0.19967978E+05 9.357334 8.653424 -0.055130 1.998893 0.995176 30.405471 83.891752 0.631935 0.369193 -1.129518 -0.013683 0.027969 -0.044022 0.053920 0.034908 -0.061809 0.048111 -0.047202 -0.019430 -0.102020 0.039347 0.062672 9.794522 9.931559 0.827025 2.241195 11.167287 -1.173358 8.284719 -0.001668 160 O 7.038699 6.471941 8.954932 -0.610093 35.657928 0.54853411E+03 0.13240280E+05 8.567558 7.235096 0.422470 2.179078 0.995101 28.144528 73.901641 0.709082 0.357863 -1.140976 0.001355 0.010187 -0.006583 0.012204 -0.008452 -0.002783 0.038353 0.196409 0.104718 -0.125143 0.043530 0.081613 9.550251 12.887683 1.247126 4.007103 5.976952 -0.218405 9.786119 0.000101 161 O 3.666503 4.646759 5.574338 -0.526983 32.245667 0.50188582E+03 0.11823280E+05 7.937959 6.869727 0.660333 2.281378 0.997577 26.554640 68.414026 0.737340 0.352619 -1.147599 0.004928 0.008110 -0.017557 0.019957 -0.029854 -0.024742 -0.019788 0.095061 0.123068 -0.082196 0.022414 0.059782 8.688038 10.007018 -0.418424 -4.499852 5.912664 0.513512 10.144433 0.055067 162 O 5.015915 4.385523 3.849745 -0.663904 45.672460 0.66621266E+03 0.16886865E+05 10.134520 8.043105 0.190256 2.088834 0.996325 29.293129 78.905173 0.663596 0.364138 -1.135661 -0.084713 0.010306 0.040947 0.094653 -0.047223 0.041790 -0.000234 0.022865 0.101931 -0.072436 0.004004 0.068433 11.708609 9.193920 -3.071398 -4.690563 9.687255 5.093619 16.244653 0.008454 163 O 8.406130 4.158965 7.974992 -0.679973 40.115507 0.76060568E+03 0.19968353E+05 9.357493 8.653573 -0.055603 1.998754 0.995173 30.405491 83.892616 0.631918 0.369201 -1.129509 0.031054 -0.002133 -0.044026 0.053918 -0.037908 0.072560 0.029476 -0.036860 -0.019489 -0.102022 0.039360 0.062662 9.794677 10.142363 -0.948755 -2.136789 10.956867 -1.354135 8.284800 -0.001649 164 O 8.759166 2.227439 8.954932 -0.610032 35.656329 0.54850053E+03 0.13239256E+05 8.567284 7.234859 0.422546 2.179117 0.995102 28.143805 73.898942 0.709096 0.357861 -1.140978 0.008144 -0.006282 -0.006575 0.012207 0.089282 0.034598 -0.016768 -0.083601 0.104765 -0.125161 0.043543 0.081618 9.549942 6.624331 2.368825 -2.192581 12.239674 -3.360975 9.785822 0.000164 165 O 8.864609 6.060437 5.574338 -0.526999 32.246830 0.50190972E+03 0.11823995E+05 7.938158 6.869899 0.660292 2.281353 0.997577 26.555232 68.416196 0.737329 0.352620 -1.147597 0.004526 -0.008354 -0.017544 0.019951 0.056074 -0.004767 0.031324 0.004203 0.123082 -0.082186 0.022407 0.059779 8.688259 7.298846 1.982149 2.694749 8.621184 3.640299 10.144747 0.055076 166 O 7.963667 5.022429 3.849745 -0.663864 45.671590 0.66618690E+03 0.16886056E+05 10.134431 8.042973 0.190320 2.088864 0.996326 29.292532 78.903313 0.663599 0.364140 -1.135659 0.051264 0.068186 0.040942 0.094624 0.033519 -0.021071 -0.036074 0.070388 0.102001 -0.072463 0.004041 0.068422 11.708560 12.223900 1.322025 6.756593 6.657195 1.515262 16.244586 0.008467 167 O -0.601296 9.359404 13.414858 -0.679831 40.113249 0.76055783E+03 0.19966815E+05 9.357253 8.653402 -0.055806 1.998711 0.995173 30.404315 83.889215 0.631912 0.369209 -1.129501 -0.017331 0.025847 0.044010 0.053901 -0.003008 0.010733 -0.077588 0.084093 -0.019485 -0.102033 0.039368 0.062665 9.794394 11.574577 -0.121629 0.104391 9.524147 2.527395 8.284458 -0.001540 168 O -2.450564 8.699379 12.434918 -0.609805 35.649914 0.54837619E+03 0.13235457E+05 8.566161 7.233945 0.422481 2.179151 0.995102 28.141222 73.889060 0.709157 0.357852 -1.140990 -0.009535 0.003924 0.006592 0.012238 0.080834 0.031825 -0.021575 -0.112811 0.104713 -0.125141 0.043530 0.081611 9.548667 8.783185 3.615369 1.814143 10.078298 3.578807 9.784517 0.000463 169 O 0.816187 10.707195 1.555612 -0.526909 32.243365 0.50184222E+03 0.11821994E+05 7.937608 6.869449 0.660206 2.281366 0.997576 26.553414 68.410091 0.737352 0.352621 -1.147597 -0.009465 -0.000180 0.017546 0.019937 0.026236 -0.029526 -0.011525 -0.099254 0.123033 -0.082206 0.022425 0.059781 8.687621 6.573653 1.563631 -1.805148 9.345358 -4.153480 10.143853 0.055054 170 O 0.367718 9.407952 3.280205 -0.663918 45.674216 0.66625387E+03 0.16888129E+05 10.134601 8.043209 0.190763 2.088956 0.996330 29.294396 78.908456 0.663612 0.364125 -1.135675 0.033452 0.078517 -0.041002 0.094684 -0.013711 0.020709 0.036335 -0.093239 0.101917 -0.072451 0.003990 0.068462 11.708650 6.904096 -1.749463 2.066060 11.977376 -6.608861 16.244478 0.008511 171 O -1.131184 6.358661 13.414858 -0.679907 40.114352 0.76058063E+03 0.19967498E+05 9.357235 8.653366 -0.055282 1.998851 0.995177 30.405125 83.890734 0.631934 0.369195 -1.129515 -0.013683 -0.027966 0.044042 0.053935 -0.034901 0.061823 0.048112 -0.047211 -0.019426 -0.102030 0.039348 0.062682 9.794404 9.931430 -0.826913 -2.241120 11.167148 -1.173385 8.284633 -0.001543 172 O 0.365049 5.087160 12.434918 -0.609790 35.648223 0.54834603E+03 0.13234542E+05 8.565896 7.233751 0.422361 2.179125 0.995099 28.140493 73.886543 0.709167 0.357852 -1.140990 0.001404 -0.010208 0.006598 0.012236 0.008442 0.002766 0.038359 0.196385 0.104686 -0.125129 0.043528 0.081601 9.548350 12.885022 -1.246852 -4.006226 5.975841 -0.218317 9.784188 0.000433 173 O -3.007147 6.912342 1.555612 -0.526946 32.245385 0.50187898E+03 0.11823085E+05 7.937951 6.869708 0.660210 2.281348 0.997577 26.554302 68.413192 0.737336 0.352622 -1.147596 0.004883 -0.008130 0.017549 0.019948 0.029862 0.024741 -0.019807 0.095082 0.123022 -0.082210 0.022431 0.059779 8.688038 10.007046 0.418444 4.499863 5.912680 0.513512 10.144388 0.055054 174 O -1.657735 7.173578 3.280205 -0.663916 45.674509 0.66625332E+03 0.16888150E+05 10.134751 8.043300 0.190225 2.088807 0.996325 29.294188 78.908574 0.663595 0.364133 -1.135665 -0.084684 -0.010345 -0.041007 0.094657 0.047238 -0.041784 -0.000251 0.022896 0.101885 -0.072436 0.003996 0.068440 11.708859 9.194227 3.071511 4.690711 9.687430 5.093606 16.244921 0.008515 175 O 1.732480 7.400136 13.414858 -0.680056 40.118742 0.76068311E+03 0.19970889E+05 9.357938 8.653957 -0.055491 1.998761 0.995174 30.407085 83.898003 0.631910 0.369196 -1.129513 0.031097 0.002147 0.044022 0.053941 0.037902 -0.072559 0.029479 -0.036849 -0.019453 -0.102016 0.039352 0.062664 9.795185 10.142894 0.948678 2.136969 10.957403 -1.354266 8.285260 -0.001681 176 O 2.085516 9.331662 12.434918 -0.610116 35.657976 0.54853234E+03 0.13240223E+05 8.567556 7.235076 0.422673 2.179144 0.995102 28.144527 73.901530 0.709084 0.357862 -1.140977 0.008174 0.006301 0.006587 0.012243 -0.089275 -0.034602 -0.016758 -0.083614 0.104732 -0.125152 0.043530 0.081622 9.550265 6.624523 -2.368913 2.192643 12.240208 -3.361044 9.786063 0.000043 177 O 2.190959 5.498664 1.555612 -0.526954 32.245144 0.50187567E+03 0.11822984E+05 7.937895 6.869677 0.660255 2.281361 0.997577 26.554270 68.412962 0.737339 0.352621 -1.147597 0.004597 0.008302 0.017557 0.019957 -0.056099 0.004778 0.031323 0.004173 0.123045 -0.082205 0.022427 0.059778 8.687966 7.298587 -1.982108 -2.694624 8.620996 3.640180 10.144315 0.055054 178 O 1.290017 6.536672 3.280205 -0.663920 45.673163 0.66621772E+03 0.16887014E+05 10.134569 8.043091 0.190443 2.088889 0.996326 29.293402 78.905781 0.663603 0.364134 -1.135665 0.051288 -0.068227 -0.040969 0.094678 -0.033533 0.021065 -0.036090 0.070377 0.101946 -0.072468 0.004041 0.068426 11.708705 12.224105 -1.322067 -6.756680 6.657278 1.515247 16.244731 0.008469 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.997964 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= 55020 The rms potential error without charges in kcal/mol is= 6.20017 The rms potential error with partial charges in kcal/mol is= 0.69804 The RRMSE value at monopole order= 0.11258 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.69169 The RRMSE value at monopole order with cloud penetration is= 0.11156 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60790 The RRMSE value at dipole order= 0.09805 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.59894 The RRMSE value at dipole order with cloud penetration= 0.09660 ****************************************************** 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.