296 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.956200 0.000000 0.000000 }, { -4.180736 14.291447 0.000000 }, { 0.000000 0.000000 28.226000 }] Ni -1.652653 11.849467 13.842030 0.780727 Ni 5.583202 6.990090 9.473492 0.778126 Ni 2.450017 2.441980 27.955030 0.780673 Ni 5.170362 7.301357 23.586492 0.778184 Ni 7.428117 2.441980 14.383970 0.780603 Ni 0.192262 7.301357 18.752508 0.778231 Ni 3.325447 11.849467 0.270970 0.780653 Ni 0.605102 6.990090 4.639508 0.778192 H 0.158174 10.329858 8.848851 0.111892 H -0.226316 10.629978 6.568190 0.101452 H -2.050533 11.910492 5.868185 0.108476 H -3.618690 12.632210 7.414970 0.104623 H -3.968018 14.187119 9.664582 0.112966 H 8.393891 0.300120 11.146447 0.098943 H 3.194868 12.838007 12.235971 0.089091 H 3.936514 10.677140 11.956534 0.126504 H 3.076230 2.342368 10.203699 0.112188 H 2.974400 0.080032 9.681518 0.106197 H 0.735773 13.276754 9.009739 0.101460 H 6.926378 0.140056 8.843206 0.107723 H 7.867942 1.883613 7.375454 0.108537 H 0.054821 2.651063 7.084726 0.098185 H 1.118376 3.868695 8.769818 0.106685 H -0.027057 4.333167 10.756929 0.129759 H 5.585218 12.273495 15.146072 0.122027 H 1.798771 0.395873 12.775088 0.111185 H 0.102317 13.566871 12.075083 0.111460 H -0.180227 13.436818 15.990029 0.116474 H 3.007259 8.663475 8.798044 0.122524 H 6.333664 8.646325 6.912547 0.116837 H 7.780316 5.300698 8.383122 0.110737 H 4.497382 5.356434 7.276663 0.105744 H 0.639190 3.961589 22.961851 0.111891 H 1.023680 3.661469 20.681190 0.101452 H 2.847897 2.380955 19.981185 0.108475 H 4.416054 1.659237 21.527970 0.104623 H 4.765382 0.104328 23.777582 0.112966 H 2.359673 13.991327 25.259447 0.098943 H 7.558696 1.453440 26.348971 0.089091 H 6.817050 3.614307 26.069534 0.126504 H -2.278866 11.949079 24.316699 0.112188 H -2.177036 14.211415 23.794518 0.106197 H 0.061591 1.014693 23.122739 0.101460 H 3.827186 14.151391 22.956206 0.107724 H 2.885622 12.407834 21.488454 0.108537 H 0.742543 11.640384 21.197726 0.098184 H -0.321012 10.422752 22.882818 0.106685 H 0.824421 9.958280 24.869929 0.129759 H 5.168346 2.017952 1.033072 0.122027 H -1.001407 13.895574 26.888088 0.111185 H 0.695047 0.724576 26.188083 0.111460 H 0.977591 0.854629 1.877029 0.116474 H 7.746305 5.627972 22.911044 0.122524 H 4.419900 5.645122 21.025547 0.116837 H 2.973248 8.990749 22.496122 0.110737 H 6.256182 8.935013 21.389663 0.105744 H 5.617290 3.961589 19.377149 0.111892 H 6.001780 3.661469 21.657810 0.101452 H 7.825997 2.380955 22.357815 0.108475 H 9.394154 1.659237 20.811030 0.104623 H 9.743482 0.104328 18.561418 0.112966 H -2.618427 13.991327 17.079553 0.098943 H 2.580596 1.453440 15.990029 0.089091 H 1.838950 3.614307 16.269466 0.126504 H 2.699234 11.949079 18.022301 0.112188 H 2.801064 14.211415 18.544482 0.106197 H 5.039691 1.014693 19.216261 0.101460 H -1.150914 14.151391 19.382794 0.107724 H -2.092478 12.407834 20.850546 0.108537 H 5.720643 11.640384 21.141274 0.098185 H 4.657088 10.422752 19.456182 0.106685 H 5.802521 9.958280 17.469071 0.129759 H 0.190246 2.017952 13.079928 0.122027 H 3.976693 13.895574 15.450912 0.111184 H 5.673147 0.724576 16.150917 0.111460 H 5.955691 0.854629 12.235971 0.116473 H 2.768205 5.627972 19.427956 0.122524 H -0.558200 5.645122 21.313453 0.116837 H -2.004852 8.990749 19.842878 0.110737 H 1.278082 8.935013 20.949337 0.105744 H 5.136274 10.329858 5.264149 0.111892 H 4.751784 10.629978 7.544810 0.101451 H 2.927567 11.910492 8.244815 0.108475 H 1.359410 12.632210 6.698030 0.104624 H 1.010082 14.187119 4.448418 0.112966 H 3.415791 0.300120 2.966553 0.098943 H -1.783232 12.838007 1.877029 0.089091 H -1.041586 10.677140 2.156466 0.126504 H 8.054330 2.342368 3.909301 0.112188 H 7.952500 0.080032 4.431482 0.106197 H 5.713873 13.276754 5.103261 0.101460 H 1.948278 0.140056 5.269794 0.107724 H 2.889842 1.883613 6.737546 0.108537 H 5.032921 2.651063 7.028274 0.098184 H 6.096476 3.868695 5.343182 0.106684 H 4.951043 4.333167 3.356071 0.129759 H 0.607118 12.273495 27.192928 0.122027 H 6.776871 0.395873 1.337912 0.111184 H 5.080417 13.566871 2.037917 0.111460 H 4.797873 13.436818 26.348971 0.116474 H -1.970841 8.663475 5.314956 0.122525 H 1.355564 8.646325 7.200453 0.116837 H 2.802216 5.300698 5.729878 0.110737 H -0.480718 5.356434 6.836337 0.105744 C -1.180908 11.088734 10.970882 0.587266 C -1.558757 11.240223 9.509622 -0.056121 C -0.624495 10.782897 8.558688 -0.117847 C -0.833782 10.984406 7.203275 -0.116370 C -1.933420 11.707553 6.788918 -0.088560 C -2.864876 12.134868 7.714166 -0.149943 C -2.728433 11.859043 9.073530 0.054529 C 6.089234 12.170596 9.975915 0.058277 C 5.595545 13.466831 10.141602 -0.154860 C 4.524551 13.704069 11.008140 -0.103222 C 3.929028 12.666509 11.657338 -0.103305 C 4.363937 11.387425 11.493627 -0.114996 C 5.429513 11.124462 10.647976 -0.043040 C 5.859633 9.688172 10.522088 0.570889 C 4.938225 4.094500 10.096158 0.586049 C 5.058208 2.622481 9.832809 -0.060856 C 3.866187 1.895046 9.922850 -0.117452 C 3.797209 0.551650 9.619421 -0.102023 C 0.763547 14.202840 9.219741 -0.082558 C 6.145182 0.601670 9.121232 -0.153676 C 6.223820 1.966503 9.423250 0.047190 C 7.578359 2.591039 9.268007 0.044075 C 8.285753 2.368093 8.076588 -0.146916 C -0.401660 2.829707 7.900457 -0.096160 C 0.230662 3.554283 8.894013 -0.101582 C -0.446622 3.817245 10.077529 -0.128783 C 8.216297 3.327049 10.278216 -0.044472 C -1.864003 10.765747 16.567533 0.586692 C 5.685707 13.110973 14.706593 0.055656 C 1.057620 0.210084 13.339890 0.056384 C 0.379854 13.856987 12.934847 0.046037 C 0.215254 13.779813 15.196314 0.069194 C 2.992242 7.966053 8.153362 0.062798 C 6.979321 7.950332 6.908878 0.062438 C 7.820085 6.022416 7.764973 0.064056 C 3.847582 6.049570 7.280050 0.049400 C 1.978272 3.202713 25.083882 0.587258 C 2.356121 3.051224 23.622622 -0.056113 C 1.421859 3.508550 22.671688 -0.117845 C 1.631146 3.307041 21.316275 -0.116369 C 2.730784 2.583894 20.901918 -0.088561 C 3.662240 2.156579 21.827166 -0.149943 C 3.525797 2.432404 23.186530 0.054529 C 4.664330 2.120851 24.088915 0.058279 C 5.158019 0.824616 24.254602 -0.154861 C 6.229013 0.587378 25.121140 -0.103220 C 6.824536 1.624938 25.770338 -0.103307 C 6.389627 2.904022 25.606627 -0.114998 C 5.324051 3.166985 24.760976 -0.043035 C 4.893931 4.603275 24.635088 0.570886 C 5.815339 10.196947 24.209158 0.586051 C 5.695356 11.668966 23.945809 -0.060856 C -3.068823 12.396401 24.035850 -0.117453 C -2.999845 13.739797 23.732421 -0.102023 C 0.033817 0.088607 23.332741 -0.082559 C 4.608382 13.689777 23.234232 -0.153676 C 4.529744 12.324944 23.536250 0.047191 C 3.175205 11.700408 23.381007 0.044077 C 2.467811 11.923354 22.189588 -0.146916 C 1.199024 11.461740 22.013457 -0.096160 C 0.566702 10.737164 23.007013 -0.101582 C 1.243986 10.474202 24.190529 -0.128783 C 2.537267 10.964398 24.391216 -0.044469 C 2.661367 3.525700 2.454533 0.586692 C 5.067857 1.180474 0.593593 0.055654 C -0.260256 14.081363 27.452890 0.056387 C 0.417510 0.434460 27.047847 0.046041 C 0.582110 0.511634 1.083314 0.069191 C 7.761322 6.325394 22.266362 0.062798 C 3.774243 6.341115 21.021878 0.062438 C 2.933479 8.269031 21.877973 0.064055 C 6.905982 8.241877 21.393050 0.049399 C 6.956372 3.202713 17.255118 0.587260 C 7.334221 3.051224 18.716378 -0.056115 C 6.399959 3.508550 19.667312 -0.117846 C 6.609246 3.307041 21.022725 -0.116369 C 7.708884 2.583894 21.437082 -0.088560 C 8.640340 2.156579 20.511834 -0.149942 C 8.503897 2.432404 19.152470 0.054529 C -0.313770 2.120851 18.250085 0.058279 C 0.179919 0.824616 18.084398 -0.154861 C 1.250913 0.587378 17.217860 -0.103221 C 1.846436 1.624938 16.568662 -0.103307 C 1.411527 2.904022 16.732373 -0.114998 C 0.345951 3.166985 17.578024 -0.043035 C -0.084169 4.603275 17.703912 0.570887 C 0.837239 10.196947 18.129842 0.586052 C 0.717256 11.668966 18.393191 -0.060856 C 1.909277 12.396401 18.303150 -0.117453 C 1.978255 13.739797 18.606579 -0.102024 C 5.011917 0.088607 19.006259 -0.082559 C -0.369718 13.689777 19.104768 -0.153676 C -0.448356 12.324944 18.802750 0.047191 C -1.802895 11.700408 18.957993 0.044077 C -2.510289 11.923354 20.149412 -0.146916 C 6.177124 11.461740 20.325543 -0.096159 C 5.544802 10.737164 19.331987 -0.101582 C 6.222086 10.474202 18.148471 -0.128784 C -2.440833 10.964398 17.947784 -0.044469 C 7.639467 3.525700 11.658467 0.586692 C 0.089757 1.180474 13.519407 0.055654 C 4.717844 14.081363 14.886110 0.056387 C 5.395610 0.434460 15.291153 0.046044 C 5.560210 0.511634 13.029686 0.069194 C 2.783222 6.325394 20.072638 0.062802 C -1.203857 6.341115 21.317122 0.062443 C -2.044621 8.269031 20.461027 0.064057 C 1.927882 8.241877 20.945950 0.049402 C 3.797192 11.088734 3.142118 0.587261 C 3.419343 11.240223 4.603378 -0.056115 C 4.353605 10.782897 5.554312 -0.117846 C 4.144318 10.984406 6.909725 -0.116371 C 3.044680 11.707553 7.324082 -0.088561 C 2.113224 12.134868 6.398834 -0.149943 C 2.249667 11.859043 5.039470 0.054529 C 1.111134 12.170596 4.137085 0.058277 C 0.617445 13.466831 3.971398 -0.154861 C -0.453549 13.704069 3.104860 -0.103222 C -1.049072 12.666509 2.455662 -0.103305 C -0.614163 11.387425 2.619373 -0.114997 C 0.451413 11.124462 3.465024 -0.043038 C 0.881533 9.688172 3.590912 0.570889 C -0.039875 4.094500 4.016842 0.586051 C 0.080108 2.622481 4.280191 -0.060855 C 8.844287 1.895046 4.190150 -0.117452 C 8.775309 0.551650 4.493579 -0.102023 C 5.741647 14.202840 4.893259 -0.082559 C 1.167082 0.601670 4.991768 -0.153677 C 1.245720 1.966503 4.689750 0.047191 C 2.600259 2.591039 4.844993 0.044076 C 3.307653 2.368093 6.036412 -0.146917 C 4.576440 2.829707 6.212543 -0.096162 C 5.208762 3.554283 5.218987 -0.101582 C 4.531478 3.817245 4.035471 -0.128782 C 3.238197 3.327049 3.834784 -0.044469 C 3.114097 10.765747 25.771467 0.586691 C 0.707607 13.110973 27.632407 0.055656 C 6.035720 0.210084 0.773110 0.056385 C 5.357954 13.856987 1.178153 0.046042 C 5.193354 13.779813 27.142686 0.069198 C -1.985858 7.966053 5.959638 0.062804 C 2.001221 7.950332 7.204122 0.062443 C 2.841985 6.022416 6.348027 0.064059 C -1.130518 6.049570 6.832950 0.049402 N -3.203555 13.309625 13.939692 -0.149806 N -0.206558 13.339637 14.008846 -0.163079 N 3.940055 7.019959 8.190056 -0.162183 N 6.895969 6.982801 7.827634 -0.158113 N 4.000919 0.981822 28.052692 -0.149809 N 1.003922 0.951810 28.121846 -0.163079 N 6.813509 7.271488 22.303056 -0.162186 N 3.857595 7.308646 21.940634 -0.158116 N 8.979019 0.981822 14.286308 -0.149804 N 5.982022 0.951810 14.217154 -0.163075 N 1.835409 7.271488 20.035944 -0.162190 N -1.120505 7.308646 20.398366 -0.158119 N 1.774545 13.309625 0.173308 -0.149803 N 4.771542 13.339637 0.104154 -0.163075 N -1.038045 7.019959 5.922944 -0.162183 N 1.917869 6.982801 6.285366 -0.158113 O -1.648918 11.926213 11.783226 -0.589679 O -0.361647 10.194089 11.262739 -0.540322 O 5.562800 9.052203 9.490428 -0.569666 O 6.496580 9.175109 11.494474 -0.526202 O 5.614420 4.900537 9.391355 -0.584473 O 4.096250 4.430349 10.958744 -0.558398 O -1.771944 11.809023 15.884181 -0.591848 O -1.634601 9.631006 16.153175 -0.524996 O 2.446282 2.365234 25.896226 -0.589664 O 1.159011 4.097358 25.375739 -0.540257 O 5.190764 5.239244 23.603428 -0.569666 O 4.256984 5.116338 25.607474 -0.526177 O 5.139144 9.390910 23.504355 -0.584480 O 6.657314 9.861098 25.071745 -0.558406 O 2.569308 2.482424 1.771181 -0.591844 O 2.431965 4.660441 2.040175 -0.525001 O 7.424382 2.365234 16.442774 -0.589658 O 6.137111 4.097358 16.963261 -0.540271 O 0.212664 5.239244 18.735572 -0.569672 O -0.721116 5.116338 16.731526 -0.526186 O 0.161044 9.390910 18.834645 -0.584485 O 1.679214 9.861098 17.267255 -0.558414 O 7.547408 2.482424 12.341819 -0.591837 O 7.410065 4.660441 12.072825 -0.525003 O 3.329182 11.926213 2.329774 -0.589667 O 4.616453 10.194089 2.850261 -0.540285 O 0.584700 9.052203 4.622572 -0.569672 O 1.518480 9.175109 2.618526 -0.526199 O 0.636320 4.900537 4.721645 -0.584481 O -0.881850 4.430349 3.154255 -0.558402 O 3.206156 11.809023 26.454818 -0.591838 O 3.343499 9.631006 26.185825 -0.524994 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 Ni -1.652653 11.849467 13.842030 0.780727 106.372883 0.22166255E+04 0.72539018E+05 16.987641 14.270997 0.619912 2.069664 0.995003 46.173344 121.970863 0.543224 0.344546 -1.204565 -0.018933 -0.216918 -0.021395 0.218791 0.026491 0.014244 0.019210 -0.068592 -0.175746 -0.063467 -0.013019 0.076486 20.203205 14.564368 0.453497 0.273741 12.750830 0.897807 33.294418 1.751245 2 Ni 5.583202 6.990090 9.473492 0.778126 107.222199 0.22492118E+04 0.73895192E+05 17.121584 14.406253 0.624512 2.063961 0.995466 46.387939 122.891391 0.538787 0.346021 -1.202941 0.039396 -0.015474 0.218645 0.222704 -0.053496 0.003044 0.000251 0.059782 0.190612 -0.093069 0.029330 0.063739 20.381074 14.881171 2.609233 1.259046 33.130596 1.357596 13.131454 1.753204 3 Ni 2.450017 2.441980 27.955030 0.780673 106.377099 0.22167358E+04 0.72543624E+05 16.988159 14.271419 0.619839 2.069634 0.995003 46.174120 121.974243 0.543212 0.344550 -1.204560 0.018936 0.216921 -0.021395 0.218795 0.026495 -0.014246 -0.019209 -0.068595 -0.175748 -0.063468 -0.013022 0.076490 20.203834 14.564806 0.453512 -0.273764 12.751207 -0.897850 33.295488 1.751201 4 Ni 5.170362 7.301357 23.586492 0.778184 107.218206 0.22491058E+04 0.73890745E+05 17.121081 14.405839 0.624598 2.063993 0.995466 46.387250 122.888263 0.538800 0.346018 -1.202946 -0.039396 0.015474 0.218638 0.222697 -0.053492 -0.003046 -0.000253 0.059777 0.190597 -0.093062 0.029327 0.063735 20.380470 14.880751 2.609146 -1.259001 33.129576 -1.357553 13.131084 1.753242 5 Ni 7.428117 2.441980 14.383970 0.780603 106.382155 0.22168690E+04 0.72549177E+05 16.988778 14.271927 0.619754 2.069599 0.995003 46.175059 121.978301 0.543197 0.344553 -1.204555 0.018936 0.216925 0.021396 0.218799 0.026498 0.014246 0.019210 -0.068598 -0.175749 -0.063468 -0.013025 0.076493 20.204578 14.565320 0.453527 0.273784 12.751655 0.897897 33.296758 1.751149 6 Ni 0.192262 7.301357 18.752508 0.778231 107.214769 0.22490151E+04 0.73886949E+05 17.120658 14.405493 0.624656 2.064017 0.995466 46.386632 122.885556 0.538810 0.346015 -1.202949 -0.039396 0.015473 -0.218635 0.222694 -0.053490 0.003047 0.000254 0.059775 0.190593 -0.093059 0.029326 0.063733 20.379957 14.880393 2.609067 1.258962 33.128709 1.357513 13.130769 1.753277 7 Ni 3.325447 11.849467 0.270970 0.780653 106.378419 0.22167718E+04 0.72545122E+05 16.988322 14.271557 0.619819 2.069626 0.995003 46.174368 121.975315 0.543208 0.344551 -1.204559 -0.018935 -0.216922 0.021395 0.218796 0.026496 -0.014247 -0.019210 -0.068595 -0.175750 -0.063469 -0.013022 0.076491 20.204024 14.564939 0.453515 -0.273768 12.751325 -0.897860 33.295807 1.751187 8 Ni 0.605102 6.990090 4.639508 0.778192 107.217339 0.22490834E+04 0.73889823E+05 17.120997 14.405772 0.624591 2.063993 0.995466 46.387031 122.887513 0.538801 0.346018 -1.202945 0.039395 -0.015473 -0.218641 0.222700 -0.053493 -0.003044 -0.000252 0.059784 0.190604 -0.093065 0.029328 0.063737 20.380364 14.880669 2.609127 -1.258991 33.129406 -1.357543 13.131016 1.753254 9 H 0.158174 10.329858 8.848851 0.111892 1.109395 0.84069584E+01 0.84110810E+02 1.807992 1.724120 -1.200667 2.304050 0.995814 3.723988 10.751571 0.461706 1.325950 -0.698093 0.031048 -0.019656 0.012002 0.038658 -0.012564 0.001570 0.001837 0.015328 -0.009805 -0.013626 -0.002737 0.016363 1.842510 2.187067 -0.420363 0.069076 1.740130 -0.028037 1.600333 0.000106 10 H -0.226316 10.629978 6.568190 0.101452 1.040613 0.73903454E+01 0.72577794E+02 1.810426 1.671621 -1.431634 2.185157 0.991856 4.064439 12.155244 0.439871 1.417889 -0.677197 0.023940 -0.012749 -0.026417 0.037862 -0.013241 -0.000474 -0.003129 0.009648 0.021476 -0.017992 0.006933 0.011059 1.903284 2.062916 -0.281430 -0.545001 1.685387 0.280156 1.961550 0.000098 11 H -2.050533 11.910492 5.868185 0.108476 1.026859 0.74641412E+01 0.72459325E+02 1.717474 1.625504 -0.930034 2.434948 0.997301 3.578974 10.164192 0.475296 1.327478 -0.698187 -0.002439 0.010037 -0.037477 0.038874 -0.011589 0.000674 -0.004809 0.008388 0.032759 -0.018223 0.005132 0.013091 1.751110 1.505070 -0.092391 0.054050 1.501381 -0.277229 2.246881 0.000010 12 H -3.618690 12.632210 7.414970 0.104623 1.106292 0.83679101E+01 0.84225045E+02 1.844565 1.749068 -1.411791 2.199609 0.992155 3.971822 11.774434 0.443868 1.370969 -0.687340 -0.027130 0.020149 -0.011989 0.035858 -0.012354 -0.001283 -0.003163 0.007932 0.012622 -0.015632 0.004653 0.010979 1.899771 2.215540 -0.385843 0.272330 1.735777 -0.198919 1.747995 0.000020 13 H -3.968018 14.187119 9.664582 0.112966 0.980481 0.73620364E+01 0.71337776E+02 1.671993 1.620548 -1.004697 2.398487 0.997383 3.607263 10.289419 0.472528 1.337695 -0.695724 0.012467 0.029252 -0.018401 0.036738 0.001159 -0.011614 -0.002750 -0.009665 -0.017571 -0.015741 0.005215 0.010526 1.680081 1.611545 0.182849 -0.196056 1.840942 -0.277201 1.587756 -0.000017 14 H 8.393891 0.300120 11.146447 0.098943 1.036339 0.75907822E+01 0.74998308E+02 1.800160 1.691262 -1.425007 2.188205 0.991530 4.076634 12.202945 0.438707 1.413080 -0.678209 -0.013400 0.035233 0.004036 0.037911 -0.000958 -0.013588 -0.003361 -0.009018 -0.017037 -0.017810 0.007042 0.010767 1.851913 1.677574 -0.429603 -0.063963 2.312258 0.154147 1.565908 -0.000025 15 H 3.194868 12.838007 12.235971 0.089091 1.153378 0.83644198E+01 0.82850832E+02 1.792838 1.670126 -0.987159 2.387788 0.998025 3.656260 10.207247 0.494482 1.250530 -0.714616 -0.028050 0.000621 0.019614 0.034233 0.002977 -0.015654 -0.006283 -0.013793 -0.018898 -0.020957 0.004052 0.016906 1.871412 2.198277 -0.276473 -0.585096 1.509163 0.223142 1.906796 -0.000136 16 H 3.936514 10.677140 11.956534 0.126504 1.103673 0.82452049E+01 0.80144673E+02 1.667897 1.609199 -0.787637 2.514480 0.999566 3.136954 8.253374 0.535036 1.177740 -0.736568 -0.019052 -0.030928 0.022983 0.042985 0.002681 -0.014730 -0.004853 -0.013148 -0.016786 -0.019548 0.004497 0.015051 1.656495 1.547635 0.235131 -0.207549 1.837521 -0.232691 1.584329 -0.000031 17 H 3.076230 2.342368 10.203699 0.112188 1.105353 0.82983631E+01 0.82323295E+02 1.765644 1.683361 -1.222403 2.290993 0.996310 3.640933 10.290037 0.482151 1.280540 -0.707893 -0.032159 0.017759 0.013171 0.039026 -0.000330 -0.010298 0.000464 0.010209 -0.035853 -0.015890 0.000861 0.015028 1.796062 2.240160 -0.283187 -0.199420 1.664040 0.058687 1.483986 0.000035 18 H 2.974400 0.080032 9.681518 0.106197 1.053921 0.74082203E+01 0.72153378E+02 1.776046 1.637514 -1.174884 2.313781 0.994970 3.755179 10.864051 0.463315 1.357336 -0.690736 -0.032474 -0.017964 0.002566 0.037200 -0.000130 -0.005984 0.003598 0.007795 -0.044794 -0.016827 0.004076 0.012751 1.866586 2.382784 0.560101 -0.083971 1.772132 -0.047401 1.444843 0.000007 19 H 0.735773 13.276754 9.009739 0.101460 1.044001 0.75480537E+01 0.73834991E+02 1.761970 1.651768 -1.126510 2.334076 0.995329 3.768784 10.915116 0.461939 1.355483 -0.691204 -0.000939 -0.036091 -0.008418 0.037072 -0.003578 -0.005416 0.004285 -0.004659 -0.038058 -0.014717 0.002442 0.012275 1.806725 1.537272 0.115050 -0.043835 2.369752 0.325086 1.513151 -0.000002 20 H 6.926378 0.140056 8.843206 0.107723 1.073692 0.81224305E+01 0.81278875E+02 1.817894 1.731217 -1.437181 2.190552 0.992095 3.972927 11.805427 0.442350 1.383719 -0.684646 0.028926 -0.018794 -0.011377 0.036323 -0.000656 -0.006314 0.006242 0.001456 -0.038906 -0.016329 0.005728 0.010601 1.865477 2.224350 -0.353031 -0.194665 1.820010 0.149106 1.552072 0.000019 21 H 7.867942 1.883613 7.375454 0.108537 1.019649 0.77309109E+01 0.75939410E+02 1.721671 1.664127 -1.161902 2.320219 0.995726 3.725053 10.746944 0.464190 1.343302 -0.694026 -0.014647 -0.018700 -0.027940 0.036672 0.006330 0.001749 0.007642 0.012406 0.011083 -0.013257 0.002335 0.010922 1.733635 1.698807 0.206442 0.190729 1.600830 0.287430 1.901267 -0.000029 22 H 0.054821 2.651063 7.084726 0.098185 1.057438 0.75392057E+01 0.74064244E+02 1.801431 1.667571 -1.240436 2.273088 0.993974 3.947381 11.628985 0.450764 1.383165 -0.684586 0.018445 -0.006045 -0.030757 0.036369 0.009048 -0.003173 0.006970 0.016421 -0.001001 -0.015834 0.003449 0.012386 1.872253 1.842312 -0.099264 -0.571206 1.475584 0.186397 2.298864 0.000003 23 H 1.118376 3.868695 8.769818 0.106685 1.038397 0.72994053E+01 0.69875552E+02 1.677908 1.566657 -0.752246 2.511816 0.999603 3.417700 9.377253 0.507430 1.260932 -0.713197 0.037379 0.012261 -0.002828 0.039440 0.010204 -0.002965 0.010469 0.019704 0.010912 -0.020785 0.008052 0.012733 1.741537 2.366717 0.291094 -0.153242 1.465889 -0.083866 1.392004 -0.000043 24 H -0.027057 4.333167 10.756929 0.129759 1.120892 0.84058997E+01 0.82331730E+02 1.703252 1.638347 -0.843296 2.489524 0.999290 3.185115 8.489251 0.522233 1.197454 -0.731470 0.019123 0.026607 0.029167 0.043867 0.012246 0.000578 0.011014 0.009365 0.016386 -0.019154 0.003194 0.015960 1.701231 1.639907 0.220920 0.238832 1.617995 0.258018 1.845789 -0.000039 25 H 5.585218 12.273495 15.146072 0.122027 1.078978 0.80381589E+01 0.78512279E+02 1.709991 1.640338 -0.825546 2.500851 0.999348 3.276277 8.963185 0.499555 1.255282 -0.716838 -0.006809 -0.045791 0.023611 0.051968 0.002512 -0.011105 -0.008815 -0.015515 -0.024744 -0.018276 0.000890 0.017386 1.708073 1.435023 -0.003350 0.001734 1.985658 -0.409131 1.703537 0.001319 26 H 1.798771 0.395873 12.775088 0.111185 1.072369 0.77434700E+01 0.75797206E+02 1.766693 1.654252 -0.999100 2.410887 0.997169 3.548771 10.090987 0.472160 1.325253 -0.699101 0.034347 0.010298 -0.032596 0.048459 0.001623 -0.013692 -0.009848 -0.008094 -0.012609 -0.018489 0.001478 0.017011 1.831043 2.257533 0.067811 -0.533671 1.376186 -0.077703 1.859409 0.000896 27 H 0.102317 13.566871 12.075083 0.111460 1.087848 0.78001016E+01 0.77282187E+02 1.836036 1.695694 -1.379904 2.219447 0.993615 3.927629 11.620354 0.447199 1.382375 -0.684680 -0.011750 -0.018606 -0.039820 0.045496 0.002319 -0.000898 0.008148 0.000250 0.028538 -0.009758 -0.003430 0.013188 1.924183 1.660273 0.201890 0.311015 1.509403 0.285532 2.602874 0.001021 28 H -0.180227 13.436818 15.990029 0.116474 1.012163 0.70234823E+01 0.68058828E+02 1.779293 1.631147 -1.361732 2.234795 0.993201 3.877097 11.493569 0.444948 1.420577 -0.677311 -0.019428 -0.016793 0.038465 0.046249 0.002011 -0.003710 0.000434 0.002429 0.028355 -0.007397 -0.003042 0.010439 1.884742 1.724031 0.231254 -0.429955 1.554570 -0.376833 2.375625 0.000935 29 H 3.007259 8.663475 8.798044 0.122524 1.174435 0.85819291E+01 0.85569591E+02 1.837458 1.713471 -1.001023 2.417323 0.997893 3.423772 9.596099 0.478819 1.282921 -0.709921 -0.000603 0.036174 0.036226 0.051198 -0.009767 0.001313 0.013754 -0.011115 0.012993 -0.017259 -0.001755 0.019014 1.888040 1.561711 0.045146 0.104773 2.256680 0.560275 1.845728 0.001126 30 H 6.333664 8.646325 6.912547 0.116837 0.996755 0.68572315E+01 0.65514993E+02 1.721345 1.582839 -1.056606 2.389730 0.996423 3.566267 10.221896 0.467906 1.370112 -0.689056 -0.032584 0.037154 0.001918 0.049455 -0.012857 -0.003458 -0.008085 -0.003553 -0.013943 -0.016272 0.000175 0.016098 1.816963 1.978240 -0.615499 -0.032528 2.137748 -0.012394 1.334900 0.000985 31 H 7.780316 5.300698 8.383122 0.110737 1.170875 0.83715039E+01 0.84688391E+02 1.943783 1.766564 -1.614622 2.104377 0.992075 4.144426 12.517976 0.433111 1.397933 -0.680624 -0.003421 -0.031997 0.028112 0.042730 -0.005480 -0.003209 -0.004686 -0.009236 0.007378 -0.010339 0.002346 0.007993 2.049094 1.630966 0.012116 -0.098844 2.528565 -0.781006 1.987750 0.001088 32 H 4.497382 5.356434 7.276663 0.105744 1.101283 0.80758369E+01 0.80808651E+02 1.851306 1.725857 -1.535452 2.139350 0.992283 4.070514 12.150109 0.442570 1.383100 -0.683772 0.029388 -0.032578 0.003381 0.044004 -0.009953 -0.000415 0.000930 0.004663 -0.025152 -0.008509 -0.005942 0.014451 1.924860 2.041240 -0.586699 0.110656 2.242840 0.044462 1.490499 0.000824 33 H 0.639190 3.961589 22.961851 0.111891 1.109402 0.84070286E+01 0.84111722E+02 1.808003 1.724129 -1.200673 2.304048 0.995814 3.724003 10.751642 0.461704 1.325954 -0.698092 -0.031048 0.019657 0.012003 0.038658 -0.012564 -0.001570 -0.001837 0.015328 -0.009805 -0.013626 -0.002737 0.016363 1.842521 2.187082 -0.420368 -0.069076 1.740141 0.028037 1.600341 0.000106 34 H 1.023680 3.661469 20.681190 0.101452 1.040614 0.73903471E+01 0.72577807E+02 1.810425 1.671621 -1.431633 2.185158 0.991856 4.064439 12.155240 0.439871 1.417888 -0.677197 -0.023940 0.012750 -0.026417 0.037862 -0.013241 0.000475 0.003129 0.009648 0.021476 -0.017992 0.006934 0.011059 1.903284 2.062915 -0.281430 0.545000 1.685387 -0.280156 1.961549 0.000098 35 H 2.847897 2.380955 19.981185 0.108475 1.026861 0.74641576E+01 0.72459520E+02 1.717476 1.625505 -0.930033 2.434948 0.997301 3.578978 10.164204 0.475296 1.327477 -0.698187 0.002439 -0.010037 -0.037477 0.038874 -0.011589 -0.000673 0.004809 0.008388 0.032759 -0.018223 0.005132 0.013091 1.751112 1.505071 -0.092391 -0.054050 1.501382 0.277230 2.246883 0.000010 36 H 4.416054 1.659237 21.527970 0.104623 1.106292 0.83679148E+01 0.84225101E+02 1.844565 1.749068 -1.411790 2.199609 0.992155 3.971822 11.774433 0.443869 1.370968 -0.687340 0.027130 -0.020149 -0.011989 0.035858 -0.012354 0.001283 0.003163 0.007932 0.012622 -0.015632 0.004653 0.010979 1.899771 2.215541 -0.385844 -0.272330 1.735778 0.198919 1.747995 0.000020 37 H 4.765382 0.104328 23.777582 0.112966 0.980482 0.73620393E+01 0.71337814E+02 1.671994 1.620549 -1.004698 2.398486 0.997383 3.607264 10.289424 0.472528 1.337696 -0.695724 -0.012467 -0.029252 -0.018401 0.036738 0.001159 0.011614 0.002750 -0.009665 -0.017571 -0.015741 0.005215 0.010526 1.680081 1.611545 0.182849 0.196056 1.840942 0.277201 1.587757 -0.000017 38 H 2.359673 13.991327 25.259447 0.098943 1.036337 0.75907667E+01 0.74998120E+02 1.800158 1.691261 -1.425005 2.188206 0.991530 4.076630 12.202932 0.438707 1.413081 -0.678208 0.013400 -0.035233 0.004036 0.037911 -0.000958 0.013588 0.003361 -0.009018 -0.017037 -0.017810 0.007042 0.010767 1.851912 1.677572 -0.429603 0.063963 2.312257 -0.154147 1.565906 -0.000025 39 H 7.558696 1.453440 26.348971 0.089091 1.153380 0.83644366E+01 0.82851049E+02 1.792840 1.670129 -0.987160 2.387787 0.998025 3.656265 10.207268 0.494482 1.250531 -0.714616 0.028050 -0.000621 0.019614 0.034233 0.002977 0.015654 0.006282 -0.013793 -0.018898 -0.020957 0.004052 0.016906 1.871414 2.198280 -0.276474 0.585097 1.509165 -0.223142 1.906798 -0.000136 40 H 6.817050 3.614307 26.069534 0.126504 1.103683 0.82453027E+01 0.80145910E+02 1.667911 1.609213 -0.787640 2.514479 0.999566 3.136966 8.253437 0.535032 1.177746 -0.736567 0.019052 0.030929 0.022983 0.042985 0.002681 0.014730 0.004853 -0.013149 -0.016786 -0.019548 0.004497 0.015051 1.656510 1.547648 0.235135 0.207552 1.837538 0.232694 1.584342 -0.000031 41 H -2.278866 11.949079 24.316699 0.112188 1.105353 0.82983606E+01 0.82323262E+02 1.765644 1.683360 -1.222406 2.290992 0.996310 3.640934 10.290038 0.482151 1.280539 -0.707893 0.032159 -0.017759 0.013171 0.039026 -0.000330 0.010298 -0.000464 0.010209 -0.035853 -0.015890 0.000861 0.015028 1.796061 2.240158 -0.283186 0.199419 1.664040 -0.058687 1.483986 0.000035 42 H -2.177036 14.211415 23.794518 0.106197 1.053921 0.74082252E+01 0.72153445E+02 1.776047 1.637515 -1.174887 2.313779 0.994970 3.755181 10.864062 0.463314 1.357337 -0.690736 0.032474 0.017964 0.002565 0.037200 -0.000130 0.005984 -0.003598 0.007795 -0.044794 -0.016827 0.004076 0.012751 1.866588 2.382786 0.560102 0.083971 1.772134 0.047401 1.444844 0.000007 43 H 0.061591 1.014693 23.122739 0.101460 1.044002 0.75480637E+01 0.73835121E+02 1.761972 1.651769 -1.126513 2.334075 0.995329 3.768787 10.915131 0.461939 1.355484 -0.691204 0.000939 0.036091 -0.008418 0.037072 -0.003578 0.005416 -0.004285 -0.004659 -0.038058 -0.014717 0.002442 0.012275 1.806727 1.537274 0.115050 0.043835 2.369755 -0.325087 1.513152 -0.000002 44 H 3.827186 14.151391 22.956206 0.107724 1.073692 0.81224245E+01 0.81278800E+02 1.817894 1.731216 -1.437180 2.190553 0.992095 3.972925 11.805420 0.442350 1.383719 -0.684646 -0.028926 0.018794 -0.011377 0.036323 -0.000656 0.006314 -0.006242 0.001456 -0.038906 -0.016329 0.005728 0.010601 1.865476 2.224348 -0.353030 0.194665 1.820009 -0.149106 1.552071 0.000019 45 H 2.885622 12.407834 21.488454 0.108537 1.019649 0.77309076E+01 0.75939371E+02 1.721671 1.664127 -1.161900 2.320220 0.995726 3.725052 10.746941 0.464190 1.343302 -0.694026 0.014647 0.018700 -0.027940 0.036672 0.006330 -0.001749 -0.007642 0.012405 0.011083 -0.013257 0.002335 0.010922 1.733634 1.698807 0.206442 -0.190729 1.600829 -0.287430 1.901267 -0.000029 46 H 0.742543 11.640384 21.197726 0.098184 1.057439 0.75392071E+01 0.74064256E+02 1.801431 1.667570 -1.240434 2.273088 0.993975 3.947381 11.628982 0.450764 1.383165 -0.684586 -0.018445 0.006045 -0.030757 0.036369 0.009048 0.003173 -0.006970 0.016421 -0.001001 -0.015834 0.003449 0.012386 1.872253 1.842312 -0.099264 0.571206 1.475584 -0.186397 2.298864 0.000003 47 H -0.321012 10.422752 22.882818 0.106685 1.038397 0.72994035E+01 0.69875523E+02 1.677907 1.566656 -0.752246 2.511816 0.999603 3.417700 9.377249 0.507431 1.260931 -0.713197 -0.037379 -0.012261 -0.002828 0.039440 0.010204 0.002965 -0.010469 0.019704 0.010912 -0.020785 0.008052 0.012733 1.741536 2.366715 0.291094 0.153242 1.465888 0.083866 1.392003 -0.000043 48 H 0.824421 9.958280 24.869929 0.129759 1.120894 0.84059138E+01 0.82331888E+02 1.703251 1.638347 -0.843299 2.489522 0.999290 3.185119 8.489258 0.522234 1.197452 -0.731471 -0.019123 -0.026607 0.029167 0.043867 0.012246 -0.000577 -0.011014 0.009365 0.016386 -0.019154 0.003195 0.015960 1.701230 1.639907 0.220920 -0.238832 1.617995 -0.258018 1.845789 -0.000039 49 H 5.168346 2.017952 1.033072 0.122027 1.078974 0.80381169E+01 0.78511745E+02 1.709985 1.640332 -0.825541 2.500853 0.999348 3.276269 8.963148 0.499557 1.255280 -0.716839 0.006809 0.045792 0.023610 0.051968 0.002512 0.011105 0.008815 -0.015515 -0.024744 -0.018276 0.000890 0.017386 1.708066 1.435018 -0.003350 -0.001734 1.985651 0.409128 1.703530 0.001318 50 H -1.001407 13.895574 26.888088 0.111185 1.072368 0.77434608E+01 0.75797098E+02 1.766692 1.654251 -0.999100 2.410887 0.997169 3.548768 10.090979 0.472160 1.325254 -0.699101 -0.034347 -0.010298 -0.032596 0.048459 0.001623 0.013691 0.009848 -0.008094 -0.012610 -0.018489 0.001478 0.017011 1.831042 2.257533 0.067811 0.533671 1.376186 0.077703 1.859408 0.000896 51 H 0.695047 0.724576 26.188083 0.111460 1.087852 0.78001407E+01 0.77282674E+02 1.836041 1.695698 -1.379908 2.219445 0.993615 3.927638 11.620389 0.447199 1.382375 -0.684680 0.011750 0.018606 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2.389730 0.996423 3.566266 10.221893 0.467906 1.370112 -0.689056 0.032584 -0.037154 0.001919 0.049455 -0.012857 0.003458 0.008085 -0.003553 -0.013943 -0.016272 0.000175 0.016098 1.816962 1.978239 -0.615498 0.032528 2.137746 0.012394 1.334900 0.000985 55 H 2.973248 8.990749 22.496122 0.110737 1.170875 0.83715060E+01 0.84688431E+02 1.943785 1.766565 -1.614621 2.104378 0.992075 4.144428 12.517990 0.433110 1.397935 -0.680623 0.003421 0.031997 0.028112 0.042730 -0.005480 0.003209 0.004686 -0.009236 0.007378 -0.010339 0.002345 0.007993 2.049095 1.630967 0.012116 0.098844 2.528567 0.781007 1.987752 0.001088 56 H 6.256182 8.935013 21.389663 0.105744 1.101282 0.80758233E+01 0.80808483E+02 1.851305 1.725856 -1.535451 2.139351 0.992283 4.070512 12.150102 0.442570 1.383100 -0.683772 -0.029388 0.032578 0.003381 0.044004 -0.009954 0.000415 -0.000930 0.004663 -0.025152 -0.008509 -0.005942 0.014451 1.924859 2.041239 -0.586698 -0.110656 2.242839 -0.044461 1.490498 0.000824 57 H 5.617290 3.961589 19.377149 0.111892 1.109402 0.84070195E+01 0.84111598E+02 1.808001 1.724128 -1.200671 2.304049 0.995814 3.724000 10.751627 0.461705 1.325953 -0.698092 -0.031048 0.019657 -0.012003 0.038657 -0.012564 0.001570 0.001837 0.015328 -0.009805 -0.013626 -0.002737 0.016363 1.842519 2.187080 -0.420367 0.069076 1.740139 -0.028037 1.600340 0.000106 58 H 6.001780 3.661469 21.657810 0.101452 1.040615 0.73903604E+01 0.72577970E+02 1.810427 1.671622 -1.431634 2.185157 0.991856 4.064442 12.155251 0.439871 1.417887 -0.677197 -0.023940 0.012749 0.026417 0.037862 -0.013241 -0.000474 -0.003129 0.009648 0.021476 -0.017992 0.006933 0.011059 1.903285 2.062917 -0.281431 -0.545001 1.685388 0.280156 1.961551 0.000097 59 H 7.825997 2.380955 22.357815 0.108475 1.026859 0.74641416E+01 0.72459326E+02 1.717474 1.625504 -0.930032 2.434949 0.997301 3.578974 10.164190 0.475296 1.327478 -0.698187 0.002439 -0.010037 0.037477 0.038874 -0.011589 0.000673 -0.004809 0.008388 0.032759 -0.018223 0.005132 0.013091 1.751110 1.505070 -0.092391 0.054050 1.501381 -0.277229 2.246880 0.000010 60 H 9.394154 1.659237 20.811030 0.104623 1.106292 0.83679096E+01 0.84225035E+02 1.844565 1.749068 -1.411790 2.199609 0.992155 3.971821 11.774429 0.443869 1.370968 -0.687340 0.027130 -0.020149 0.011989 0.035858 -0.012354 -0.001283 -0.003163 0.007932 0.012622 -0.015632 0.004653 0.010979 1.899770 2.215540 -0.385843 0.272330 1.735777 -0.198919 1.747994 0.000020 61 H 9.743482 0.104328 18.561418 0.112966 0.980482 0.73620398E+01 0.71337824E+02 1.671994 1.620549 -1.004699 2.398486 0.997383 3.607265 10.289429 0.472527 1.337696 -0.695724 -0.012467 -0.029252 0.018401 0.036738 0.001159 -0.011614 -0.002750 -0.009665 -0.017570 -0.015741 0.005215 0.010526 1.680082 1.611545 0.182849 -0.196056 1.840943 -0.277201 1.587757 -0.000017 62 H -2.618427 13.991327 17.079553 0.098943 1.036334 0.75907343E+01 0.74997720E+02 1.800154 1.691258 -1.425002 2.188208 0.991530 4.076622 12.202901 0.438707 1.413081 -0.678208 0.013400 -0.035233 -0.004036 0.037911 -0.000958 -0.013588 -0.003361 -0.009018 -0.017037 -0.017810 0.007043 0.010767 1.851908 1.677569 -0.429601 -0.063963 2.312251 0.154146 1.565903 -0.000025 63 H 2.580596 1.453440 15.990029 0.089091 1.153381 0.83644444E+01 0.82851146E+02 1.792841 1.670129 -0.987161 2.387787 0.998025 3.656266 10.207272 0.494482 1.250531 -0.714616 0.028050 -0.000621 -0.019614 0.034233 0.002977 -0.015654 -0.006282 -0.013793 -0.018898 -0.020957 0.004052 0.016906 1.871415 2.198281 -0.276475 -0.585098 1.509166 0.223142 1.906799 -0.000136 64 H 1.838950 3.614307 16.269466 0.126504 1.103681 0.82452854E+01 0.80145688E+02 1.667909 1.609210 -0.787639 2.514479 0.999566 3.136964 8.253425 0.535033 1.177745 -0.736567 0.019052 0.030928 -0.022983 0.042985 0.002681 -0.014730 -0.004853 -0.013149 -0.016786 -0.019548 0.004497 0.015051 1.656507 1.547646 0.235134 -0.207551 1.837535 -0.232693 1.584339 -0.000031 65 H 2.699234 11.949079 18.022301 0.112188 1.105351 0.82983415E+01 0.82323019E+02 1.765641 1.683358 -1.222402 2.290994 0.996310 3.640930 10.290021 0.482151 1.280539 -0.707894 0.032159 -0.017759 -0.013171 0.039026 -0.000330 -0.010298 0.000464 0.010208 -0.035853 -0.015890 0.000861 0.015028 1.796058 2.240154 -0.283186 -0.199419 1.664037 0.058687 1.483984 0.000035 66 H 2.801064 14.211415 18.544482 0.106197 1.053923 0.74082374E+01 0.72153598E+02 1.776049 1.637517 -1.174890 2.313778 0.994970 3.755185 10.864078 0.463314 1.357337 -0.690736 0.032474 0.017964 -0.002565 0.037200 -0.000130 -0.005984 0.003598 0.007795 -0.044795 -0.016827 0.004076 0.012751 1.866590 2.382788 0.560102 -0.083971 1.772135 -0.047401 1.444846 0.000006 67 H 5.039691 1.014693 19.216261 0.101460 1.044004 0.75480801E+01 0.73835321E+02 1.761974 1.651771 -1.126516 2.334074 0.995329 3.768791 10.915145 0.461938 1.355484 -0.691204 0.000939 0.036091 0.008418 0.037072 -0.003578 -0.005416 0.004285 -0.004659 -0.038059 -0.014717 0.002442 0.012275 1.806729 1.537275 0.115050 -0.043835 2.369758 0.325087 1.513153 -0.000002 68 H -1.150914 14.151391 19.382794 0.107724 1.073692 0.81224262E+01 0.81278817E+02 1.817893 1.731216 -1.437180 2.190553 0.992095 3.972925 11.805418 0.442351 1.383719 -0.684646 -0.028926 0.018794 0.011377 0.036323 -0.000656 -0.006314 0.006242 0.001456 -0.038906 -0.016329 0.005728 0.010601 1.865476 2.224348 -0.353030 -0.194665 1.820009 0.149106 1.552071 0.000019 69 H -2.092478 12.407834 20.850546 0.108537 1.019649 0.77309102E+01 0.75939399E+02 1.721671 1.664127 -1.161900 2.320219 0.995726 3.725052 10.746939 0.464190 1.343302 -0.694026 0.014647 0.018700 0.027940 0.036672 0.006330 0.001749 0.007642 0.012405 0.011083 -0.013257 0.002335 0.010922 1.733634 1.698807 0.206442 0.190729 1.600829 0.287430 1.901267 -0.000029 70 H 5.720643 11.640384 21.141274 0.098185 1.057439 0.75392066E+01 0.74064254E+02 1.801431 1.667570 -1.240436 2.273088 0.993974 3.947381 11.628984 0.450764 1.383165 -0.684586 -0.018445 0.006045 0.030757 0.036369 0.009048 -0.003173 0.006970 0.016421 -0.001001 -0.015834 0.003449 0.012386 1.872253 1.842312 -0.099264 -0.571206 1.475584 0.186397 2.298864 0.000003 71 H 4.657088 10.422752 19.456182 0.106685 1.038395 0.72993910E+01 0.69875376E+02 1.677906 1.566655 -0.752245 2.511817 0.999603 3.417697 9.377240 0.507431 1.260932 -0.713197 -0.037379 -0.012261 0.002828 0.039440 0.010204 -0.002965 0.010469 0.019704 0.010912 -0.020785 0.008052 0.012733 1.741534 2.366714 0.291094 -0.153241 1.465888 -0.083866 1.392002 -0.000043 72 H 5.802521 9.958280 17.469071 0.129759 1.120888 0.84058579E+01 0.82331195E+02 1.703245 1.638341 -0.843296 2.489524 0.999290 3.185111 8.489226 0.522235 1.197451 -0.731471 -0.019123 -0.026608 -0.029167 0.043867 0.012246 0.000577 0.011014 0.009365 0.016386 -0.019154 0.003195 0.015960 1.701224 1.639900 0.220919 0.238831 1.617989 0.258016 1.845781 -0.000039 73 H 0.190246 2.017952 13.079928 0.122027 1.078971 0.80380844E+01 0.78511326E+02 1.709979 1.640328 -0.825535 2.500856 0.999349 3.276262 8.963115 0.499559 1.255278 -0.716839 0.006809 0.045791 -0.023610 0.051968 0.002512 -0.011105 -0.008815 -0.015515 -0.024744 -0.018276 0.000891 0.017385 1.708061 1.435014 -0.003350 0.001734 1.985644 -0.409126 1.703525 0.001319 74 H 3.976693 13.895574 15.450912 0.111184 1.072369 0.77434712E+01 0.75797218E+02 1.766693 1.654252 -0.999101 2.410886 0.997169 3.548770 10.090983 0.472160 1.325253 -0.699101 -0.034347 -0.010299 0.032596 0.048459 0.001623 -0.013692 -0.009848 -0.008095 -0.012610 -0.018489 0.001478 0.017011 1.831043 2.257534 0.067811 -0.533672 1.376186 -0.077703 1.859409 0.000896 75 H 5.673147 0.724576 16.150917 0.111460 1.087854 0.78001543E+01 0.77282818E+02 1.836041 1.695697 -1.379907 2.219445 0.993616 3.927636 11.620372 0.447200 1.382372 -0.684681 0.011750 0.018605 0.039820 0.045496 0.002319 -0.000898 0.008148 0.000250 0.028539 -0.009758 -0.003430 0.013188 1.924188 1.660276 0.201891 0.311017 1.509406 0.285534 2.602883 0.001021 76 H 5.955691 0.854629 12.235971 0.116473 1.012166 0.70235101E+01 0.68059156E+02 1.779296 1.631149 -1.361731 2.234795 0.993201 3.877102 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-0.030467 -0.006578 0.037045 11.905329 12.487157 -2.573999 -0.455793 6.665159 1.103843 16.563672 0.004763 107 C -0.624495 10.782897 8.558688 -0.117847 32.782847 0.46255102E+03 0.11092604E+05 8.989993 7.236646 0.053707 1.982315 0.999731 30.189679 88.912761 0.601570 0.424567 -1.054454 -0.028118 0.010827 0.002633 0.030246 -0.001648 0.008817 -0.011422 -0.002592 -0.074727 -0.029640 0.010460 0.019180 10.008232 10.128982 -2.520807 -2.358653 6.665243 1.234456 13.230470 0.001092 108 C -0.833782 10.984406 7.203275 -0.116370 32.475765 0.47141808E+03 0.11378478E+05 9.018116 7.365428 -0.117654 1.933216 0.998759 30.307980 90.051236 0.588040 0.431540 -1.048375 -0.016954 0.022447 0.018059 0.033428 -0.006866 -0.016113 0.004298 0.006281 0.012450 -0.014246 -0.006870 0.021116 9.965181 11.110656 -3.163043 -1.631731 7.287867 0.566479 11.497018 0.000212 109 C -1.933420 11.707553 6.788918 -0.088560 30.650637 0.42736892E+03 0.10032034E+05 8.557336 6.930710 0.281480 2.071475 0.999422 28.964699 83.955412 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-2.510289 11.923354 20.149412 -0.146916 33.193894 0.46110970E+03 0.11046967E+05 9.039848 7.220707 0.107471 2.004521 0.999339 30.161103 88.719878 0.602949 0.424020 -1.055028 -0.019985 -0.006635 -0.013019 0.024757 0.002224 0.021885 0.008768 -0.027903 0.012660 -0.030240 0.006015 0.024225 10.157398 13.629199 2.523734 -3.129847 6.586583 0.586275 10.256414 -0.000932 200 C 6.177124 11.461740 20.325543 -0.096159 30.942716 0.44040037E+03 0.10442664E+05 8.692781 7.103626 0.023393 1.986708 0.998796 29.499639 86.662588 0.601172 0.429679 -1.050293 0.019290 -0.001230 -0.025369 0.031894 -0.003285 -0.013802 0.000781 -0.004683 0.031683 -0.015567 -0.002669 0.018237 9.519116 11.925079 2.113289 -2.218773 6.641871 1.114822 9.990397 0.001927 201 C 5.544802 10.737164 19.331987 -0.101582 29.700491 0.43107732E+03 0.10102221E+05 8.268013 6.901719 0.339112 2.083635 0.999818 28.870819 82.574548 0.630745 0.414372 -1.066664 0.024518 0.009861 -0.010892 0.028583 0.017635 -0.002054 0.004467 0.038908 -0.025092 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0.35544054E+03 0.79789074E+04 8.185342 6.395212 0.109680 2.055208 0.999431 26.448445 75.306566 0.632347 0.431493 -1.050437 0.016976 0.026493 -0.046138 0.055846 -0.056755 0.002328 0.008451 -0.018011 -0.056747 -0.049728 -0.017477 0.067205 9.278816 9.385469 3.520406 -0.776321 6.505431 -0.218469 11.945549 0.001181 208 C 5.560210 0.511634 13.029686 0.069194 27.675796 0.35290778E+03 0.79178961E+04 8.193723 6.439865 0.007037 2.033725 0.998256 26.137112 74.708167 0.619489 0.440680 -1.043600 0.015658 0.025510 0.046530 0.055326 -0.053655 -0.013838 -0.004882 -0.011012 -0.073728 -0.049186 -0.017395 0.066581 9.277336 9.076028 3.349870 -0.594047 6.610250 -0.367981 12.145728 0.000830 209 C 2.783222 6.325394 20.072638 0.062802 25.328460 0.32563196E+03 0.71239193E+04 7.505376 6.038600 0.273572 2.113752 0.999803 25.561016 70.949416 0.666711 0.419930 -1.061681 -0.040546 0.038386 -0.002488 0.055890 0.019658 -0.043900 -0.012151 -0.018041 0.033324 -0.048976 -0.004431 0.053406 8.221060 8.904309 -1.886055 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12.134868 6.398834 -0.149943 34.097868 0.47497783E+03 0.11477969E+05 9.246880 7.354950 -0.013445 1.963513 0.998887 30.567177 90.668223 0.593468 0.427088 -1.051830 0.022154 -0.018114 0.002393 0.028716 -0.006025 -0.009336 0.008853 -0.004652 -0.069448 -0.026899 0.005293 0.021605 10.348645 11.125875 -2.521694 1.500101 6.466971 0.470617 13.453089 0.000242 219 C 2.249667 11.859043 5.039470 0.054529 36.036327 0.44362027E+03 0.10507145E+05 9.726316 7.218975 -0.254564 1.926770 0.998930 27.607596 80.281117 0.587032 0.440525 -1.046851 -0.012077 -0.008386 -0.004742 0.015448 0.001484 0.022859 -0.015063 -0.034456 -0.022186 -0.035763 0.006468 0.029294 11.456968 14.298214 -2.618237 2.462466 6.332662 0.110395 13.740027 0.000487 220 C 1.111134 12.170596 4.137085 0.058277 35.771924 0.45258361E+03 0.10771700E+05 9.705135 7.314054 -0.245924 1.928278 0.999003 27.739173 80.823756 0.580593 0.443250 -1.045383 0.017024 0.002576 -0.007985 0.018979 -0.010905 0.004575 0.000757 0.040675 0.086748 -0.037586 0.007766 0.029820 11.342578 12.872308 -2.208080 5.189918 11.699414 -1.178046 9.456013 0.002591 221 C 0.617445 13.466831 3.971398 -0.154861 33.565511 0.47629716E+03 0.11486320E+05 9.090214 7.320276 0.153043 2.016605 0.999125 30.299677 88.982882 0.601998 0.421899 -1.057944 -0.019396 -0.007647 -0.017461 0.027195 0.014914 0.004247 0.022824 -0.009507 0.000835 -0.023680 -0.007227 0.030906 10.197376 10.914750 -2.958490 4.130484 11.189020 -1.285191 8.488357 -0.000903 222 C -0.453549 13.704069 3.104860 -0.103222 30.904534 0.46563534E+03 0.11222491E+05 8.776364 7.364746 -0.135380 1.931016 0.998391 30.234445 90.244713 0.581784 0.436818 -1.043497 0.014948 -0.031471 0.016016 0.038345 -0.014789 0.003486 0.000428 -0.027630 -0.035372 -0.016676 -0.009484 0.026160 9.547645 9.765776 -2.107407 3.461690 10.491245 -0.659607 8.385915 0.002602 223 C -1.049072 12.666509 2.455662 -0.103305 29.273092 0.42387458E+03 0.99433965E+04 8.301851 6.913649 0.136863 2.016691 0.999691 29.391327 85.550623 0.617448 0.422872 -1.055743 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0.57167260E+04 7.813158 5.881721 -0.269470 1.955230 0.998963 23.341306 66.892658 0.601491 0.480712 -1.011402 0.003185 -0.044565 0.023485 0.050475 0.040729 0.075882 0.012816 0.136138 -0.064463 -0.072655 -0.056418 0.129074 9.148693 5.659960 -0.600763 -1.860369 12.950150 -2.919761 8.835969 -0.000906 227 C -0.039875 4.094500 4.016842 0.586051 23.195902 0.26751996E+03 0.56724067E+04 7.648010 5.920542 -0.328337 1.940613 0.998957 23.411074 67.819672 0.587891 0.491358 -1.002713 0.016620 0.052684 -0.002721 0.055310 0.012970 -0.079953 0.006911 0.101363 0.063799 -0.070609 -0.040703 0.111312 8.649843 6.546885 0.734629 1.919885 12.673106 1.394928 6.729537 -0.000670 228 C 0.080108 2.622481 4.280191 -0.060855 38.287119 0.48922046E+03 0.11814899E+05 9.934984 7.435912 -0.043492 1.986760 0.998967 28.433193 82.137997 0.598392 0.423833 -1.062308 -0.011901 -0.032571 -0.007363 0.035450 0.009434 -0.002620 0.000998 0.000097 0.104399 -0.026940 -0.007996 0.034936 11.675036 13.321855 0.406480 1.170440 15.842294 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-0.558406 27.668702 0.45616265E+03 0.10536152E+05 7.073460 6.511583 0.631003 2.220862 0.999637 28.063646 72.567954 0.760780 0.348566 -1.146159 -0.019326 0.011877 0.008877 0.024359 -0.016012 -0.014378 -0.033060 0.199183 0.207485 -0.141001 0.058214 0.082788 7.053378 7.401022 -0.738224 2.348025 6.211790 -0.539790 7.547324 0.018786 279 O 2.569308 2.482424 1.771181 -0.591844 49.486669 0.67782137E+03 0.17301419E+05 10.849230 8.145729 0.079363 2.054842 0.995744 29.154088 79.492513 0.653678 0.367093 -1.130360 -0.017781 0.041722 0.010548 0.046563 0.023007 -0.018968 0.037058 0.002340 -0.005700 -0.053860 0.017400 0.036459 13.377231 6.989154 0.380482 0.546262 13.521900 8.085567 19.620638 0.031820 280 O 2.431965 4.660441 2.040175 -0.525001 29.055267 0.46079061E+03 0.10683019E+05 7.417323 6.622767 0.626149 2.234412 0.998974 27.614325 71.826936 0.740132 0.356949 -1.137974 -0.009816 0.006065 -0.000057 0.011539 -0.016398 -0.052396 -0.065029 0.040490 -0.343219 -0.151632 0.060805 0.090826 7.620717 5.017554 -1.348272 0.012965 11.175433 -1.084631 6.669164 0.012566 281 O 7.424382 2.365234 16.442774 -0.589658 49.324096 0.70423330E+03 0.18164881E+05 10.874730 8.337989 0.007146 2.026042 0.996243 29.528426 81.179387 0.641435 0.370201 -1.126943 -0.019996 0.044652 0.012602 0.050522 0.024187 -0.027400 0.032700 -0.024881 0.044490 -0.057859 0.014300 0.043559 13.305936 8.208490 -0.735550 -1.002408 10.117806 6.959301 21.591510 0.034089 282 O 6.137111 4.097358 16.963261 -0.540271 27.505119 0.44768230E+03 0.10292299E+05 7.052116 6.458510 0.582370 2.209559 0.999573 27.785172 71.690500 0.762496 0.349402 -1.145425 0.032260 0.014728 0.006440 0.036043 0.007620 -0.017735 -0.051151 -0.005509 -0.334669 -0.127017 0.048337 0.078680 7.073127 7.336830 -2.512903 0.813733 7.821659 -0.451781 6.060892 0.030853 283 O 0.212664 5.239244 18.735572 -0.569672 46.583157 0.63149944E+03 0.15821077E+05 10.400681 7.827718 0.288307 2.125967 0.996493 28.641555 77.127072 0.671915 0.363855 -1.133956 -0.031343 -0.011269 -0.034336 0.047837 0.032724 -0.018938 0.027307 -0.004299 0.024386 -0.054008 0.020549 0.033460 12.895775 7.242820 2.387126 2.477723 18.864457 7.554744 12.580049 0.035746 284 O -0.721116 5.116338 16.731526 -0.526186 28.796823 0.48405393E+03 0.11350162E+05 7.363797 6.783092 0.613446 2.223920 0.998820 27.952137 72.882561 0.732833 0.356445 -1.139502 -0.027726 -0.005381 -0.005279 0.028732 0.007412 0.023248 -0.088212 0.180696 0.055776 -0.148058 0.055112 0.092947 7.482768 6.404932 -0.688602 2.637139 7.256947 -1.135528 8.786425 0.026090 285 O 0.161044 9.390910 18.834645 -0.584485 50.418891 0.71740976E+03 0.18589139E+05 11.059858 8.438384 -0.049337 2.010399 0.996036 29.521891 81.323826 0.635085 0.372205 -1.125518 0.022909 0.011213 -0.042812 0.049834 0.037360 0.014472 -0.039645 -0.017237 0.000468 -0.061322 0.009901 0.051421 13.507980 9.243529 3.040915 -1.584317 21.441703 -6.557748 9.838709 0.036308 286 O 1.679214 9.861098 17.267255 -0.558414 27.668842 0.45616561E+03 0.10536239E+05 7.073491 6.511611 0.630988 2.220857 0.999637 28.063686 72.568159 0.760777 0.348566 -1.146158 -0.019326 0.011878 -0.008879 0.024360 -0.016013 0.014379 0.033060 0.199187 0.207490 -0.141005 0.058215 0.082789 7.053410 7.401056 -0.738227 -2.348038 6.211815 0.539793 7.547358 0.018786 287 O 7.547408 2.482424 12.341819 -0.591837 49.486009 0.67781071E+03 0.17301074E+05 10.849124 8.145656 0.079370 2.054848 0.995744 29.153880 79.491701 0.653682 0.367092 -1.130361 -0.017781 0.041723 -0.010546 0.046564 0.023007 0.018967 -0.037058 0.002339 -0.005694 -0.053859 0.017399 0.036460 13.377090 6.989091 0.380480 -0.546257 13.521754 -8.085466 19.620426 0.031821 288 O 7.410065 4.660441 12.072825 -0.525003 29.054908 0.46078346E+03 0.10682807E+05 7.417247 6.622704 0.626182 2.234424 0.998974 27.614207 71.826381 0.740138 0.356948 -1.137975 -0.009816 0.006064 0.000058 0.011539 -0.016399 0.052396 0.065028 0.040491 -0.343214 -0.151630 0.060804 0.090826 7.620638 5.017508 -1.348256 -0.012966 11.175307 1.084620 6.669098 0.012565 289 O 3.329182 11.926213 2.329774 -0.589667 49.324592 0.70424204E+03 0.18165166E+05 10.874810 8.338048 0.007140 2.026037 0.996243 29.528589 81.180018 0.641432 0.370201 -1.126943 0.019996 -0.044652 0.012602 0.050521 0.024188 0.027400 -0.032700 -0.024881 0.044484 -0.057860 0.014301 0.043559 13.306038 8.208550 -0.735555 1.002411 10.117879 -6.959361 21.591685 0.034087 290 O 4.616453 10.194089 2.850261 -0.540285 27.505398 0.44768803E+03 0.10292465E+05 7.052167 6.458554 0.582355 2.209553 0.999573 27.785307 71.690994 0.762493 0.349403 -1.145425 -0.032259 -0.014728 0.006438 0.036042 0.007620 0.017735 0.051155 -0.005508 -0.334681 -0.127023 0.048339 0.078683 7.073179 7.336883 -2.512925 -0.813740 7.821718 0.451784 6.060935 0.030845 291 O 0.584700 9.052203 4.622572 -0.569672 46.582802 0.63149401E+03 0.15820904E+05 10.400622 7.827679 0.288310 2.125970 0.996493 28.641443 77.126630 0.671918 0.363855 -1.133957 0.031343 0.011268 -0.034337 0.047837 0.032724 0.018939 -0.027306 -0.004302 0.024385 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-1.146159 0.019326 -0.011878 -0.008879 0.024361 -0.016011 -0.014378 -0.033060 0.199184 0.207488 -0.141002 0.058214 0.082788 7.053359 7.401003 -0.738222 2.348018 6.211771 -0.539790 7.547304 0.018789 295 O 3.206156 11.809023 26.454818 -0.591838 49.486386 0.67781699E+03 0.17301277E+05 10.849184 8.145698 0.079369 2.054845 0.995744 29.154009 79.492199 0.653680 0.367092 -1.130360 0.017781 -0.041722 -0.010548 0.046564 0.023007 -0.018967 0.037057 0.002338 -0.005696 -0.053859 0.017399 0.036460 13.377167 6.989126 0.380482 0.546260 13.521845 8.085522 19.620530 0.031821 296 O 3.343499 9.631006 26.185825 -0.524994 29.055145 0.46078813E+03 0.10682946E+05 7.417299 6.622746 0.626154 2.234414 0.998974 27.614276 71.826740 0.740134 0.356949 -1.137974 0.009816 -0.006064 0.000055 0.011538 -0.016398 -0.052395 -0.065026 0.040488 -0.343212 -0.151628 0.060804 0.090824 7.620691 5.017539 -1.348267 0.012966 11.175392 -1.084629 6.669142 0.012566 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 15.816483 The total net atomic charge of the unit cell is 0.000003 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 86816 The rms potential error without charges in kcal/mol is= 11.34361 The rms potential error with partial charges in kcal/mol is= 1.58672 The RRMSE value at monopole order= 0.13988 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.59389 The RRMSE value at monopole order with cloud penetration is= 0.14051 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38792 The RRMSE value at dipole order= 0.03420 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39563 The RRMSE value at dipole order with cloud penetration= 0.03488 ****************************************************** 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.