198 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.786000 0.000000 0.000000 }, { 7.393015 13.185520 0.000000 }, { 2.417681 0.000001 17.670372 }] Ni 10.971186 2.960941 13.013345 0.826403 Ni 7.441342 2.960941 13.492213 0.825960 Ni 13.625510 10.224580 4.657027 0.826533 Ni 17.155354 10.224580 4.178159 0.826109 H 9.044600 4.643941 13.908350 0.411973 H 13.469535 5.060603 10.089782 0.110122 H 10.058443 6.932947 9.236303 0.109105 H 7.719121 0.297994 16.767416 0.107762 H 11.644983 0.867608 16.606616 0.104535 H 12.719467 2.080676 10.713547 0.098013 H 22.978256 12.792592 11.925734 0.109699 H 22.208863 13.058940 14.083286 0.122465 H 13.031836 1.249988 14.487938 0.092143 H 13.145946 0.783220 8.416398 0.185741 H 13.679114 2.199345 8.833419 0.183273 H 14.468499 1.342286 7.783799 0.169946 H 13.591450 4.338037 13.196234 0.090832 H 14.277304 5.767347 16.825728 0.108314 H 12.085446 5.205644 17.415919 0.123568 H 10.777018 4.127069 15.871528 0.097268 H 17.504672 5.704057 15.396195 0.164722 H 16.329260 5.846461 16.488224 0.146984 H 9.367932 4.643941 12.597208 0.411608 H 19.728998 5.060604 16.415776 0.109977 H 8.354095 6.932947 17.269255 0.107833 H 10.693401 0.297993 9.738142 0.106665 H 6.767540 0.867608 9.898942 0.105324 H 5.693059 2.080676 15.792011 0.098442 H 10.220295 12.792592 14.579824 0.110292 H 10.989688 13.058940 12.422272 0.122357 H 5.380688 1.249988 12.017620 0.090892 H 2.848897 0.783220 0.418788 0.185508 H 2.315732 2.199345 0.001767 0.183021 H 1.526345 1.342286 1.051387 0.170556 H 4.821082 4.338037 13.309324 0.090521 H 18.921231 5.767347 9.679830 0.108153 H 6.327088 5.205644 9.089639 0.122838 H 7.635513 4.127068 10.634030 0.099495 H 15.693862 5.704057 11.109363 0.163412 H 16.869275 5.846460 10.017334 0.147241 H 15.552096 8.541580 3.762022 0.411975 H 11.127161 8.124918 7.580590 0.110122 H 14.538253 6.252574 8.434069 0.109105 H 16.877575 12.887527 0.902956 0.107762 H 12.951713 12.317913 1.063756 0.104535 H 11.877229 11.104845 6.956825 0.098012 H 1.618440 0.392929 5.744638 0.109698 H 2.387833 0.126581 3.587086 0.122465 H 11.564860 11.935533 3.182434 0.092143 H 11.450750 12.402301 9.253974 0.185741 H 10.917582 10.986176 8.836953 0.183274 H 10.128197 11.843235 9.886573 0.169946 H 11.005246 8.847484 4.474138 0.090832 H 10.319392 7.418174 0.844644 0.108313 H 12.511250 7.979877 0.254453 0.123567 H 13.819678 9.058452 1.798844 0.097268 H 7.092024 7.481464 2.274177 0.164721 H 8.267436 7.339060 1.182148 0.146983 H 15.228764 8.541580 5.073164 0.411610 H 4.867698 8.124917 1.254596 0.109978 H 16.242601 6.252574 0.401117 0.107833 H 13.903295 12.887528 7.932230 0.106665 H 17.829156 12.317913 7.771430 0.105324 H 18.903637 11.104845 1.878361 0.098441 H 14.376401 0.392929 3.090548 0.110292 H 13.607008 0.126581 5.248100 0.122357 H 19.216008 11.935533 5.652752 0.090891 H 21.747799 12.402301 17.251584 0.185508 H 19.863283 10.986175 -0.001767 0.183022 H 23.070351 11.843235 16.618985 0.170555 H 19.775614 8.847484 4.361048 0.090521 H 5.675465 7.418174 7.990542 0.108153 H 18.269608 7.979877 8.580733 0.122837 H 16.961183 9.058453 7.036342 0.099495 H 8.902834 7.481464 6.561009 0.163411 H 7.727421 7.339061 7.653038 0.147240 C 10.949370 5.080645 10.907567 0.582985 C 11.654047 5.859382 9.824550 -0.017514 C 12.991412 5.675312 9.583350 -0.127880 C 10.962787 6.790807 9.074443 -0.115211 C 9.489826 1.498931 15.206415 0.604951 C 9.661815 0.706217 16.474265 -0.010285 C 8.569996 0.181170 17.125771 -0.113818 C 10.894850 0.517928 17.032118 -0.121230 C 13.153945 1.627358 11.398097 0.047069 C 14.244833 0.835171 11.070488 -0.014877 C 14.860739 0.163765 12.098727 -0.073901 C 14.403132 0.318563 13.379476 -0.133078 C 13.325975 1.138966 13.611841 0.092854 C 14.711018 0.693823 9.667637 0.300910 C 13.932843 1.308004 8.580556 -0.561082 C 13.300828 4.497845 14.065616 0.039849 C 14.188111 5.079063 14.952669 0.011284 C 13.721011 5.350685 16.207265 -0.098417 C 12.414455 5.015773 16.567741 -0.134202 C 11.634255 4.393680 15.631211 0.101863 C 15.616581 5.197733 14.618699 0.207355 C 16.606063 5.638129 15.625910 -0.378440 C 7.463163 5.080645 15.597991 0.580378 C 6.758487 5.859382 16.681008 -0.012889 C 20.207122 5.675312 16.922208 -0.129215 C 7.449750 6.790807 17.431115 -0.115604 C 8.922699 1.498931 11.299143 0.605772 C 8.750708 0.706217 10.031293 -0.013245 C 9.842525 0.181170 9.379787 -0.110489 C 7.517673 0.517928 9.473440 -0.121645 C 5.258580 1.627358 15.107461 0.046272 C 4.167691 0.835172 15.435070 -0.016450 C 3.551783 0.163765 14.406831 -0.075138 C 4.009391 0.318563 13.126082 -0.130817 C 5.086549 1.138966 12.893717 0.092614 C 3.701505 0.693823 16.837921 0.304328 C 2.062001 1.308004 0.254630 -0.561694 C 5.111704 4.497845 12.439942 0.039655 C 19.010422 5.079063 11.552889 0.011839 C 4.691523 5.350685 10.298293 -0.098950 C 5.998078 5.015772 9.937817 -0.133226 C 6.778277 4.393680 10.874347 0.098682 C 17.581953 5.197733 11.886859 0.208049 C 16.592472 5.638129 10.879648 -0.377123 C 13.647326 8.104876 6.762805 0.582985 C 12.942649 7.326139 7.845822 -0.017511 C 11.605284 7.510209 8.087022 -0.127875 C 13.633909 6.394714 8.595929 -0.115207 C 15.106870 11.686590 2.463957 0.604954 C 14.934881 12.479304 1.196107 -0.010276 C 16.026700 13.004351 0.544601 -0.113815 C 13.701846 12.667593 0.638254 -0.121227 C 11.442751 11.558163 6.272275 0.047071 C 10.351863 12.350350 6.599884 -0.014878 C 9.735957 13.021756 5.571645 -0.073901 C 10.193564 12.866958 4.290896 -0.133078 C 11.270721 12.046555 4.058531 0.092855 C 9.885678 12.491698 8.002735 0.300911 C 10.663853 11.877517 9.089816 -0.561082 C 11.295868 8.687676 3.604756 0.039850 C 10.408585 8.106458 2.717703 0.011285 C 10.875685 7.834836 1.463107 -0.098418 C 12.182241 8.169748 1.102631 -0.134202 C 12.962441 8.791841 2.039161 0.101865 C 8.980115 7.987788 3.051673 0.207356 C 7.990633 7.547392 2.044462 -0.378422 C 17.133533 8.104876 2.072381 0.580379 C 17.838209 7.326139 0.989364 -0.012885 C 4.389574 7.510209 0.748164 -0.129212 C 17.146946 6.394714 0.239257 -0.115602 C 15.673997 11.686590 6.371229 0.605775 C 15.845988 12.479304 7.639079 -0.013235 C 14.754171 13.004351 8.290585 -0.110486 C 17.079023 12.667593 8.196932 -0.121642 C 19.338116 11.558163 2.562911 0.046274 C 20.429005 12.350349 2.235302 -0.016450 C 21.044913 13.021756 3.263541 -0.075140 C 20.587305 12.866958 4.544290 -0.130818 C 19.510147 12.046555 4.776655 0.092616 C 20.895191 12.491698 0.832451 0.304329 C 22.534695 11.877517 17.415742 -0.561695 C 19.484992 8.687676 5.230430 0.039656 C 5.586274 8.106458 6.117483 0.011840 C 19.905173 7.834836 7.372079 -0.098952 C 18.598618 8.169749 7.732555 -0.133226 C 17.818419 8.791841 6.796025 0.098684 C 7.014743 7.987788 5.783513 0.208050 C 8.004224 7.547392 6.790724 -0.377106 N 12.691615 1.774244 12.647569 -0.180477 N 12.054632 4.153703 14.385273 -0.203742 N 15.784785 0.056962 9.505600 -0.243184 N 15.910448 4.894993 13.434784 -0.194769 N 5.720911 1.774244 13.857989 -0.179273 N 6.357899 4.153703 12.120285 -0.202909 N 2.627737 0.056962 16.999958 -0.245293 N 17.288084 4.894993 13.070774 -0.195832 N 11.905081 11.411277 5.022803 -0.180491 N 12.542064 9.031818 3.285099 -0.203744 N 8.811911 13.128559 8.164772 -0.243180 N 8.686248 8.290528 4.235588 -0.194760 N 18.875785 11.411277 3.812383 -0.179286 N 18.238797 9.031818 5.550087 -0.202907 N 21.968959 13.128559 0.670414 -0.245290 N 7.308612 8.290528 4.599598 -0.195821 O 11.614825 4.214093 11.518785 -0.558419 O 9.759000 5.376001 11.140286 -0.578208 O 10.541575 1.762905 14.573286 -0.562563 O 8.330716 1.816965 14.902485 -0.530934 O 6.797706 4.214093 14.986773 -0.557941 O 8.653534 5.376001 15.365272 -0.577415 O 7.870951 1.762905 11.932272 -0.563936 O 10.081809 1.816965 11.603073 -0.530188 O 12.981871 8.971428 6.151587 -0.558412 O 14.837696 7.809520 6.530086 -0.578207 O 14.055121 11.422616 3.097086 -0.562559 O 16.265980 11.368556 2.767887 -0.530930 O 17.798990 8.971428 2.683599 -0.557930 O 15.943162 7.809520 2.305100 -0.577415 O 16.725745 11.422616 5.738100 -0.563928 O 14.514887 11.368556 6.067299 -0.530187 O 9.206265 4.062459 13.252779 -0.798364 O 15.390431 9.123062 4.417593 -0.798391 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 10.971186 2.960941 13.013345 0.826403 95.228341 0.16859697E+04 0.51577935E+05 16.652306 13.142447 0.886488 2.179122 0.991485 44.343302 113.635836 0.521144 0.384179 -1.171017 -0.088344 -0.012565 -0.043655 0.099340 -0.005778 -0.026959 -0.039213 0.005468 0.096754 -0.050027 -0.009748 0.059775 21.119473 23.250001 1.962014 0.907895 19.119984 -0.465276 20.988435 1.989127 2 Ni 7.441342 2.960941 13.492213 0.825960 95.271569 0.16868792E+04 0.51606890E+05 16.649876 13.140497 0.886576 2.179404 0.991689 44.329042 113.558650 0.521569 0.383858 -1.171394 0.088405 -0.012714 0.042861 0.099066 0.005372 -0.025856 0.038826 0.007043 0.097286 -0.049216 -0.009879 0.059095 21.116476 23.242711 -1.963018 0.904988 19.117700 0.469317 20.989015 1.991161 3 Ni 13.625510 10.224580 4.657027 0.826533 95.227102 0.16859438E+04 0.51576561E+05 16.651711 13.142001 0.886775 2.179231 0.991484 44.341316 113.627352 0.521177 0.384159 -1.171041 0.088346 0.012565 0.043655 0.099341 -0.005773 -0.026958 -0.039214 0.005461 0.096769 -0.050024 -0.009757 0.059781 21.118699 23.249092 1.961899 0.907868 19.119327 -0.465242 20.987677 1.989091 4 Ni 17.155354 10.224580 4.178159 0.826109 95.269940 0.16868458E+04 0.51605194E+05 16.649195 13.139990 0.886860 2.179516 0.991689 44.326803 113.549164 0.521605 0.383836 -1.171420 -0.088405 0.012715 -0.042860 0.099066 0.005364 -0.025854 0.038827 0.007037 0.097301 -0.049210 -0.009890 0.059100 21.115584 23.241676 -1.962885 0.904954 19.116940 0.469282 20.988135 1.991085 5 H 9.044600 4.643941 13.908350 0.411973 0.470070 0.28273777E+01 0.22536600E+02 1.221936 1.153852 -1.418427 2.359578 0.996519 2.694285 8.046251 0.435165 1.765824 -0.621159 0.000407 0.007677 0.001032 0.007757 0.001875 0.002884 -0.010297 -0.008570 -0.020666 -0.013159 0.000102 0.013057 1.280687 1.130628 -0.089818 -0.209625 1.124011 0.242263 1.587421 0.000827 6 H 13.469535 5.060603 10.089782 0.110122 1.061107 0.74115632E+01 0.71727588E+02 1.744362 1.608200 -1.044834 2.379155 0.997483 3.585501 10.123520 0.483646 1.308585 -0.701615 0.018725 -0.021058 0.020558 0.034881 -0.008212 0.000995 -0.008598 0.009787 -0.007201 -0.013319 0.000531 0.012789 1.836219 1.757017 -0.284668 0.246362 1.947036 -0.508779 1.804603 0.000552 7 H 10.058443 6.932947 9.236303 0.109105 1.234220 0.91282955E+01 0.91898025E+02 1.841067 1.720829 -1.096366 2.351556 0.996839 3.556117 9.827157 0.500118 1.216514 -0.723602 -0.034712 0.008059 0.004604 0.035931 -0.009627 0.002371 -0.005337 0.014478 -0.026372 -0.012401 -0.004837 0.017238 1.887303 2.467846 -0.118498 -0.124446 1.578286 -0.174472 1.615776 -0.000051 8 H 7.719121 0.297994 16.767416 0.107762 1.137838 0.81123367E+01 0.79463401E+02 1.754140 1.628493 -1.041492 2.376711 0.997543 3.505547 9.621679 0.510067 1.225906 -0.720691 -0.032608 0.003976 -0.015044 0.036131 0.003828 0.002851 -0.004648 0.022022 -0.008377 -0.012847 -0.000483 0.013329 1.817945 2.313243 -0.177531 0.378881 1.449510 -0.238561 1.691081 0.000094 9 H 11.644983 0.867608 16.606616 0.104535 1.143468 0.81847820E+01 0.80429952E+02 1.768628 1.641951 -1.008856 2.389004 0.997939 3.526626 9.726015 0.504604 1.235221 -0.718626 0.029452 0.013159 -0.015705 0.035878 0.005515 -0.001679 -0.006943 0.025991 -0.012396 -0.015746 -0.000912 0.016658 1.842446 2.048869 0.286669 -0.390170 1.609495 -0.381918 1.868976 0.000122 10 H 12.719467 2.080676 10.713547 0.098013 1.129145 0.82837626E+01 0.82763759E+02 1.835759 1.714025 -1.325531 2.242952 0.994238 3.850663 11.193696 0.460952 1.329959 -0.695958 -0.023590 0.021699 -0.031033 0.044614 -0.007457 0.006017 -0.006332 0.006215 0.028180 -0.012983 -0.002526 0.015509 1.901514 1.860584 -0.328992 0.210953 1.772185 -0.220972 2.071771 0.000521 11 H 22.978256 12.792592 11.925734 0.109699 1.239732 0.90350375E+01 0.90332400E+02 1.817004 1.690718 -1.079995 2.360801 0.997812 3.466780 9.412602 0.516355 1.186434 -0.731318 0.026385 -0.025523 0.000541 0.036713 -0.014983 0.009871 -0.005786 -0.004439 -0.027587 -0.015368 -0.008021 0.023389 1.867481 2.166380 -0.503914 -0.170831 1.736345 0.141179 1.699717 -0.000104 12 H 22.208863 13.058940 14.083286 0.122465 1.022214 0.69233685E+01 0.64799150E+02 1.604777 1.483404 -0.776568 2.515305 0.999778 3.182212 8.374718 0.549062 1.191881 -0.730075 0.016814 -0.018838 0.024865 0.035438 -0.015687 -0.003052 -0.003687 0.002375 0.022331 -0.020278 0.008249 0.012029 1.666096 1.562003 -0.240647 0.352187 1.468547 -0.377356 1.967738 0.000435 13 H 13.031836 1.249988 14.487938 0.092143 1.171304 0.82869793E+01 0.81937464E+02 1.821370 1.669884 -1.011290 2.389516 0.997636 3.579119 10.000651 0.490922 1.261850 -0.712622 -0.012783 0.004025 0.043358 0.045382 -0.007283 0.001721 -0.000690 -0.001929 0.051243 -0.015908 -0.001342 0.017251 1.908880 1.726686 -0.112735 -0.454671 1.480536 0.080488 2.519417 0.000583 14 H 13.145946 0.783220 8.416398 0.185741 0.826623 0.57334231E+01 0.51478001E+02 1.435924 1.383302 -0.681311 2.585813 0.999995 2.917895 7.660051 0.545064 1.251559 -0.717185 -0.009562 -0.011016 -0.002575 0.014813 0.005784 0.001947 -0.001456 -0.002927 -0.013146 -0.006528 -0.001629 0.008157 1.455818 1.762232 0.310177 0.131784 1.337731 0.125002 1.267490 -0.000013 15 H 13.679114 2.199345 8.833419 0.183273 0.865113 0.59591152E+01 0.54097764E+02 1.488360 1.416262 -0.785555 2.538625 0.999868 2.971819 7.880111 0.534530 1.262225 -0.714681 0.000293 0.014524 0.004033 0.015076 -0.000878 0.000793 0.002776 -0.003950 -0.001401 -0.003145 -0.000827 0.003972 1.527768 1.287992 -0.249659 -0.102642 1.926686 0.238949 1.368625 0.000071 16 H 14.468499 1.342286 7.783799 0.169946 1.095453 0.78863054E+01 0.75916249E+02 1.648290 1.553439 -1.226818 2.291874 0.999022 3.248889 8.546280 0.554496 1.147483 -0.740319 0.007787 0.006365 -0.007952 0.012821 0.010281 0.005152 -0.009039 -0.004482 0.027750 -0.018588 0.004395 0.014193 1.688317 1.685623 -0.107148 -0.404602 1.364954 0.082168 2.014375 0.000014 17 H 13.591450 4.338037 13.196234 0.090832 1.261029 0.96044486E+01 0.99951010E+02 1.990751 1.854836 -1.613997 2.094289 0.992056 4.221408 12.679632 0.438149 1.343291 -0.691607 0.008570 -0.002861 -0.042157 0.043114 -0.003009 -0.000925 0.003181 -0.015007 0.048546 -0.016178 -0.000653 0.016831 2.062481 1.956561 0.066884 -0.219502 1.628324 0.212738 2.602559 0.000844 18 H 14.277304 5.767347 16.825728 0.108314 1.143940 0.80128585E+01 0.78510649E+02 1.787611 1.638815 -0.976994 2.414753 0.997461 3.511464 9.745649 0.497349 1.256908 -0.713803 0.019995 0.015336 0.023516 0.034468 0.004635 0.001728 0.006099 0.009148 0.017055 -0.010936 0.001330 0.009607 1.876622 1.925877 0.312129 0.315512 1.699376 0.506025 2.004613 -0.000413 19 H 12.085446 5.205644 17.415919 0.123568 1.145412 0.79603531E+01 0.77216230E+02 1.749433 1.606229 -0.798114 2.507101 0.999645 3.237581 8.698307 0.519536 1.215385 -0.725900 -0.014470 0.006027 0.032645 0.036213 0.007986 -0.004332 0.006734 0.022748 0.019988 -0.019522 0.007586 0.011935 1.827046 1.577865 -0.050433 -0.322798 1.548190 0.407460 2.355082 0.000918 20 H 10.777018 4.127069 15.871528 0.097268 1.242449 0.88865520E+01 0.89710440E+02 1.919675 1.748303 -1.163652 2.324752 0.995620 3.680060 10.503155 0.470398 1.289827 -0.706381 -0.044333 -0.011498 0.014251 0.047966 0.013335 -0.008301 0.001708 0.018011 0.027870 -0.021719 0.004401 0.017317 2.035470 2.816598 0.380468 -0.200181 1.681676 -0.005869 1.608135 0.000331 21 H 17.504672 5.704057 15.396195 0.164722 1.075828 0.77944564E+01 0.76375982E+02 1.763196 1.653760 -1.411780 2.236861 0.994762 3.463749 9.835179 0.475056 1.315802 -0.700771 0.028005 0.003938 -0.004066 0.028571 0.005395 0.001594 -0.000582 0.025626 -0.003852 -0.013326 -0.001350 0.014676 1.815522 2.481650 0.078670 -0.073332 1.370367 0.077389 1.594548 0.002227 22 H 16.329260 5.846461 16.488224 0.146984 1.029374 0.73525651E+01 0.70546731E+02 1.673346 1.578322 -1.056034 2.392163 0.998186 3.320525 9.135711 0.502440 1.270526 -0.711499 -0.004985 0.006272 0.026379 0.027569 0.003322 -0.002004 0.007474 0.021615 0.033537 -0.018866 0.005624 0.013242 1.709711 1.668521 -0.029899 -0.173348 1.386028 0.291747 2.074584 0.002414 23 H 9.367932 4.643941 12.597208 0.411608 0.471223 0.28359629E+01 0.22620837E+02 1.223504 1.155243 -1.419157 2.358514 0.996648 2.698013 8.058647 0.435131 1.764728 -0.621292 -0.000386 0.007731 -0.001039 0.007811 -0.002005 0.002780 0.010330 -0.008303 -0.021030 -0.013258 0.000246 0.013012 1.282393 1.132064 0.090025 -0.210055 1.125464 -0.242810 1.589651 0.000831 24 H 19.728998 5.060604 16.415776 0.109977 1.059881 0.73991632E+01 0.71545401E+02 1.739820 1.604426 -1.030505 2.384861 0.997637 3.578615 10.084851 0.485533 1.304632 -0.702462 -0.018781 -0.021267 -0.020558 0.035038 0.008230 0.000937 0.008472 0.009835 -0.007437 -0.013248 0.000497 0.012751 1.831144 1.752386 0.283295 0.245201 1.941356 0.506461 1.799689 0.000550 25 H 8.354095 6.932947 17.269255 0.107833 1.233934 0.91242471E+01 0.91825975E+02 1.838980 1.719058 -1.088322 2.354506 0.996963 3.556236 9.818438 0.501098 1.214550 -0.724061 0.035371 0.008452 -0.004481 0.036642 0.009342 0.002335 0.005467 0.014187 -0.026291 -0.012418 -0.004509 0.016927 1.885092 2.464423 0.118278 -0.124095 1.576694 0.174171 1.614158 -0.000052 26 H 10.693401 0.297993 9.738142 0.106665 1.140526 0.81359059E+01 0.79759816E+02 1.757720 1.631521 -1.054606 2.371399 0.997430 3.510505 9.642298 0.509234 1.226904 -0.720475 0.032695 0.004034 0.015241 0.036297 -0.003828 0.002884 0.004602 0.022364 -0.008849 -0.012910 -0.000666 0.013576 1.821827 2.318886 0.178195 0.380215 1.452107 0.239375 1.694490 0.000094 27 H 6.767540 0.867608 9.898942 0.105324 1.143579 0.81876658E+01 0.80495440E+02 1.771748 1.644558 -1.023316 2.383704 0.997843 3.527427 9.742350 0.502950 1.238710 -0.717852 -0.028955 0.013342 0.015594 0.035490 -0.005317 -0.001598 0.006857 0.026331 -0.012737 -0.015748 -0.000996 0.016744 1.845871 2.052968 -0.287608 -0.391474 1.612174 0.383104 1.872472 0.000122 28 H 5.693059 2.080676 15.792011 0.098442 1.127157 0.82623375E+01 0.82449369E+02 1.829358 1.708547 -1.340497 2.237066 0.994047 3.839182 11.132837 0.463276 1.324897 -0.697018 0.023376 0.021472 0.030984 0.044357 0.007302 0.005975 0.006214 0.006378 0.027984 -0.012841 -0.002491 0.015331 1.894621 1.853884 0.327005 0.209710 1.766117 0.219636 2.063863 0.000521 29 H 10.220295 12.792592 14.579824 0.110292 1.234277 0.89878960E+01 0.89749195E+02 1.812344 1.686872 -1.078664 2.362170 0.997857 3.459377 9.388554 0.516650 1.187237 -0.731149 -0.026663 -0.025260 -0.000181 0.036729 0.014734 0.010194 0.005841 -0.004608 -0.027882 -0.015660 -0.007704 0.023364 1.862480 2.159822 0.501437 -0.170045 1.731831 -0.140562 1.695787 -0.000103 30 H 10.989688 13.058940 12.422272 0.122357 1.024281 0.69397291E+01 0.64996891E+02 1.607636 1.485672 -0.774058 2.516576 0.999779 3.185125 8.387908 0.548304 1.192709 -0.729878 -0.016651 -0.018655 -0.024931 0.035310 0.015893 -0.002913 0.003652 0.002350 0.022276 -0.020428 0.008175 0.012254 1.669257 1.564787 0.241506 0.353555 1.471046 0.378742 1.971939 0.000434 31 H 5.380688 1.249988 12.017620 0.090892 1.174141 0.83113530E+01 0.82228313E+02 1.823178 1.671483 -1.006655 2.390942 0.997645 3.584335 10.014083 0.491126 1.260560 -0.712895 0.012688 0.004058 -0.043717 0.045702 0.007316 0.001836 0.000477 -0.001690 0.051245 -0.015940 -0.001311 0.017250 1.910825 1.728541 0.112935 -0.455318 1.481927 -0.080538 2.522007 0.000583 32 H 2.848897 0.783220 0.418788 0.185508 0.825848 0.57266201E+01 0.51397998E+02 1.434639 1.382206 -0.685776 2.584391 0.999994 2.916070 7.652070 0.545482 1.251060 -0.717308 0.009736 -0.010742 0.002581 0.014725 -0.005921 0.001864 0.001514 -0.003280 -0.013122 -0.006575 -0.001757 0.008331 1.454452 1.760325 -0.309401 0.131501 1.336428 -0.124744 1.266603 -0.000013 33 H 2.315732 2.199345 0.001767 0.183021 0.864734 0.59526613E+01 0.53986366E+02 1.483082 1.411621 -0.767398 2.545125 0.999926 2.968933 7.850465 0.537994 1.255325 -0.716167 -0.000368 0.014901 -0.004054 0.015447 0.000976 0.000968 -0.002743 -0.004116 -0.001435 -0.003345 -0.000658 0.004002 1.522134 1.283846 0.248013 -0.102003 1.918527 -0.237432 1.364028 0.000070 34 H 1.526345 1.342286 1.051387 0.170556 1.093112 0.78665414E+01 0.75683596E+02 1.646448 1.551955 -1.228004 2.291858 0.999039 3.244923 8.535333 0.554476 1.148168 -0.740159 -0.007812 0.006445 0.007895 0.012841 -0.010052 0.005245 0.008937 -0.004680 0.027419 -0.018360 0.004310 0.014050 1.686302 1.683584 0.106802 -0.403482 1.363743 -0.081792 2.011580 0.000014 35 H 4.821082 4.338037 13.309324 0.090521 1.261683 0.96119142E+01 0.10006279E+03 1.992737 1.856577 -1.613124 2.094773 0.992049 4.224271 12.696465 0.437518 1.344767 -0.691315 -0.007997 -0.002770 0.042132 0.042973 0.003075 -0.001075 -0.003294 -0.014929 0.048736 -0.016201 -0.000746 0.016947 2.064586 1.958682 -0.067023 -0.219830 1.629783 -0.212993 2.605293 0.000843 36 H 18.921231 5.767347 9.679830 0.108153 1.142621 0.79996817E+01 0.78312208E+02 1.782384 1.634499 -0.965339 2.419171 0.997618 3.507916 9.716455 0.499599 1.252356 -0.714789 -0.020594 0.015682 -0.023616 0.035040 -0.004318 0.001459 -0.006054 0.009176 0.017515 -0.010860 0.001482 0.009378 1.870824 1.919867 -0.310583 0.313956 1.694479 -0.503552 1.998127 -0.000413 37 H 6.327088 5.205644 9.089639 0.122838 1.147683 0.79777599E+01 0.77412369E+02 1.750085 1.606695 -0.796454 2.506978 0.999658 3.240940 8.703365 0.520187 1.213436 -0.726331 0.014689 0.006219 -0.032739 0.036418 -0.008060 -0.004400 -0.006675 0.022930 0.020065 -0.019621 0.007542 0.012079 1.827773 1.578316 0.050523 -0.323075 1.548624 -0.407754 2.356380 0.000919 38 H 7.635513 4.127068 10.634030 0.099495 1.237689 0.88501831E+01 0.89305758E+02 1.919871 1.748609 -1.174206 2.321817 0.995487 3.675761 10.509431 0.468505 1.295581 -0.705169 0.043666 -0.011491 -0.013825 0.047222 -0.013190 -0.008498 -0.001759 0.017972 0.028347 -0.021710 0.004258 0.017452 2.035666 2.816550 -0.380293 -0.200070 1.681977 0.005806 1.608473 0.000333 39 H 15.693862 5.704057 11.109363 0.163412 1.079020 0.78217639E+01 0.76692786E+02 1.764713 1.655121 -1.406633 2.238076 0.994832 3.469207 9.846365 0.475631 1.313367 -0.701258 -0.028359 0.004061 0.004472 0.028996 -0.005488 0.001427 0.000256 0.025532 -0.004229 -0.013215 -0.001497 0.014713 1.817146 2.484204 -0.078911 -0.072906 1.371463 -0.077499 1.595770 0.002269 40 H 16.869275 5.846460 10.017334 0.147241 1.025454 0.73156431E+01 0.70084127E+02 1.667133 1.572844 -1.044435 2.397496 0.998293 3.312170 9.097182 0.504184 1.268091 -0.712044 0.004908 0.006399 -0.026422 0.027625 -0.003241 -0.001949 -0.007501 0.021876 0.032601 -0.018841 0.005879 0.012962 1.703200 1.662303 0.029781 -0.172432 1.381453 -0.289982 2.065844 0.002395 41 H 15.552096 8.541580 3.762022 0.411975 0.470068 0.28273720E+01 0.22536567E+02 1.221938 1.153854 -1.418459 2.359565 0.996519 2.694294 8.046307 0.435162 1.765835 -0.621157 -0.000407 -0.007678 -0.001032 0.007758 0.001875 0.002885 -0.010298 -0.008570 -0.020666 -0.013159 0.000102 0.013057 1.280689 1.130631 -0.089817 -0.209625 1.124013 0.242261 1.587423 0.000827 42 H 11.127161 8.124918 7.580590 0.110122 1.061107 0.74115591E+01 0.71727537E+02 1.744362 1.608200 -1.044833 2.379155 0.997483 3.585499 10.123513 0.483646 1.308585 -0.701615 -0.018725 0.021058 -0.020558 0.034881 -0.008212 0.000995 -0.008598 0.009787 -0.007201 -0.013320 0.000531 0.012789 1.836219 1.757017 -0.284669 0.246362 1.947036 -0.508780 1.804603 0.000552 43 H 14.538253 6.252574 8.434069 0.109105 1.234223 0.91283151E+01 0.91898270E+02 1.841069 1.720830 -1.096368 2.351555 0.996839 3.556120 9.827167 0.500118 1.216513 -0.723602 0.034712 -0.008059 -0.004604 0.035931 -0.009628 0.002371 -0.005337 0.014479 -0.026372 -0.012401 -0.004837 0.017238 1.887305 2.467850 -0.118498 -0.124446 1.578287 -0.174472 1.615778 -0.000051 44 H 16.877575 12.887527 0.902956 0.107762 1.137838 0.81123374E+01 0.79463425E+02 1.754141 1.628495 -1.041493 2.376711 0.997543 3.505547 9.621686 0.510067 1.225908 -0.720691 0.032608 -0.003976 0.015044 0.036131 0.003828 0.002851 -0.004648 0.022022 -0.008376 -0.012847 -0.000483 0.013329 1.817947 2.313246 -0.177531 0.378882 1.449511 -0.238562 1.691083 0.000094 45 H 12.951713 12.317913 1.063756 0.104535 1.143467 0.81847743E+01 0.80429863E+02 1.768628 1.641951 -1.008856 2.389004 0.997939 3.526624 9.726011 0.504604 1.235222 -0.718626 -0.029452 -0.013159 0.015705 0.035878 0.005515 -0.001679 -0.006943 0.025991 -0.012395 -0.015746 -0.000912 0.016658 1.842446 2.048869 0.286669 -0.390171 1.609495 -0.381918 1.868975 0.000122 46 H 11.877229 11.104845 6.956825 0.098012 1.129148 0.82837924E+01 0.82764149E+02 1.835764 1.714030 -1.325534 2.242950 0.994238 3.850672 11.193736 0.460950 1.329961 -0.695958 0.023590 -0.021699 0.031033 0.044614 -0.007457 0.006017 -0.006332 0.006214 0.028179 -0.012983 -0.002526 0.015509 1.901519 1.860590 -0.328993 0.210954 1.772189 -0.220973 2.071778 0.000521 47 H 1.618440 0.392929 5.744638 0.109698 1.239736 0.90350726E+01 0.90332826E+02 1.817007 1.690720 -1.079998 2.360798 0.997812 3.466787 9.412621 0.516356 1.186433 -0.731318 -0.026385 0.025523 -0.000541 0.036713 -0.014983 0.009872 -0.005786 -0.004439 -0.027587 -0.015368 -0.008021 0.023389 1.867484 2.166384 -0.503916 -0.170831 1.736347 0.141179 1.699719 -0.000104 48 H 2.387833 0.126581 3.587086 0.122465 1.022215 0.69233765E+01 0.64799237E+02 1.604777 1.483405 -0.776568 2.515304 0.999778 3.182214 8.374721 0.549062 1.191880 -0.730075 -0.016814 0.018838 -0.024865 0.035438 -0.015687 -0.003052 -0.003687 0.002375 0.022331 -0.020278 0.008249 0.012029 1.666096 1.562003 -0.240647 0.352187 1.468548 -0.377356 1.967738 0.000435 49 H 11.564860 11.935533 3.182434 0.092143 1.171307 0.82870062E+01 0.81937804E+02 1.821373 1.669887 -1.011296 2.389514 0.997636 3.579126 10.000678 0.490921 1.261850 -0.712622 0.012783 -0.004025 -0.043358 0.045382 -0.007282 0.001721 -0.000690 -0.001929 0.051243 -0.015908 -0.001343 0.017251 1.908883 1.726690 -0.112736 -0.454672 1.480538 0.080489 2.519423 0.000583 50 H 11.450750 12.402301 9.253974 0.185741 0.826623 0.57334277E+01 0.51478053E+02 1.435924 1.383302 -0.681311 2.585813 0.999995 2.917896 7.660055 0.545064 1.251559 -0.717185 0.009562 0.011016 0.002575 0.014812 0.005784 0.001946 -0.001456 -0.002927 -0.013146 -0.006528 -0.001629 0.008157 1.455818 1.762233 0.310178 0.131784 1.337731 0.125002 1.267491 -0.000013 51 H 10.917582 10.986176 8.836953 0.183274 0.865112 0.59591103E+01 0.54097713E+02 1.488360 1.416262 -0.785556 2.538626 0.999868 2.971818 7.880110 0.534529 1.262225 -0.714680 -0.000293 -0.014524 -0.004033 0.015076 -0.000878 0.000793 0.002776 -0.003950 -0.001401 -0.003145 -0.000827 0.003972 1.527767 1.287992 -0.249659 -0.102642 1.926685 0.238949 1.368625 0.000070 52 H 10.128197 11.843235 9.886573 0.169946 1.095454 0.78863120E+01 0.75916323E+02 1.648290 1.553439 -1.226818 2.291874 0.999022 3.248891 8.546284 0.554497 1.147482 -0.740319 -0.007787 -0.006364 0.007952 0.012821 0.010281 0.005152 -0.009039 -0.004482 0.027750 -0.018588 0.004395 0.014192 1.688317 1.685623 -0.107148 -0.404602 1.364954 0.082168 2.014375 0.000014 53 H 11.005246 8.847484 4.474138 0.090832 1.261031 0.96044668E+01 0.99951297E+02 1.990757 1.854841 -1.613997 2.094289 0.992056 4.221417 12.679686 0.438147 1.343295 -0.691606 -0.008570 0.002861 0.042157 0.043114 -0.003009 -0.000925 0.003181 -0.015008 0.048546 -0.016179 -0.000653 0.016831 2.062488 1.956567 0.066884 -0.219503 1.628328 0.212739 2.602567 0.000843 54 H 10.319392 7.418174 0.844644 0.108313 1.143943 0.80128847E+01 0.78510959E+02 1.787614 1.638817 -0.976994 2.414751 0.997461 3.511469 9.745662 0.497349 1.256907 -0.713803 -0.019995 -0.015336 -0.023516 0.034467 0.004635 0.001728 0.006099 0.009149 0.017055 -0.010937 0.001330 0.009607 1.876625 1.925880 0.312130 0.315513 1.699378 0.506026 2.004616 -0.000413 55 H 12.511250 7.979877 0.254453 0.123567 1.145416 0.79603840E+01 0.77216609E+02 1.749437 1.606232 -0.798114 2.507101 0.999645 3.237588 8.698332 0.519536 1.215385 -0.725900 0.014470 -0.006027 -0.032645 0.036213 0.007986 -0.004332 0.006734 0.022749 0.019987 -0.019522 0.007586 0.011935 1.827050 1.577868 -0.050433 -0.322799 1.548194 0.407461 2.355088 0.000917 56 H 13.819678 9.058452 1.798844 0.097268 1.242448 0.88865483E+01 0.89710421E+02 1.919677 1.748304 -1.163654 2.324751 0.995620 3.680062 10.503172 0.470396 1.289829 -0.706381 0.044334 0.011498 -0.014250 0.047966 0.013335 -0.008301 0.001708 0.018011 0.027870 -0.021719 0.004401 0.017318 2.035472 2.816602 0.380469 -0.200182 1.681678 -0.005869 1.608137 0.000331 57 H 7.092024 7.481464 2.274177 0.164721 1.075833 0.77944932E+01 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-0.000005 82 C 9.661815 0.706217 16.474265 -0.010285 38.787386 0.41666991E+03 0.96146029E+04 9.934418 6.745493 0.000179 2.007372 0.999285 26.788760 74.314829 0.648187 0.409512 -1.077309 0.004572 -0.024926 0.035929 0.043967 -0.007799 -0.005760 0.012021 -0.005096 0.001713 -0.010919 -0.007024 0.017943 13.323197 11.025058 -0.149531 1.022307 10.911634 -8.857264 18.032898 0.006544 83 C 8.569996 0.181170 17.125771 -0.113818 36.033939 0.42100107E+03 0.98427055E+04 9.545408 6.881126 0.026664 1.977443 0.999650 29.405237 84.980470 0.621166 0.421762 -1.058208 0.024194 -0.005951 0.014075 0.028616 -0.006737 0.019126 0.013003 0.022697 -0.038968 -0.030495 0.003495 0.027000 11.829647 10.606130 0.340155 0.312728 9.572985 -7.135649 15.309825 0.000222 84 C 10.894850 0.517928 17.032118 -0.121230 36.376073 0.42779997E+03 0.10048991E+05 9.619412 6.947456 0.002536 1.966758 0.999689 29.682431 86.185665 0.616286 0.423099 -1.056614 -0.019695 -0.015543 0.016381 0.029964 0.014661 -0.021906 0.004925 0.016122 -0.028324 -0.028834 -0.000660 0.029495 11.921229 10.657441 -0.471078 1.485582 9.474665 -7.094543 15.631581 0.000214 85 C 13.153945 1.627358 11.398097 0.047069 31.103649 0.36330757E+03 0.82254052E+04 8.822963 6.522423 -0.023607 2.002163 0.999377 27.135610 78.373333 0.616096 0.439111 -1.042654 -0.018525 0.002968 0.062162 0.064931 0.048776 0.024556 -0.008166 -0.032243 -0.040184 -0.058379 -0.000597 0.058976 10.717260 11.601427 -4.506550 -3.142492 7.952388 1.561393 12.597966 -0.002970 86 C 14.244833 0.835171 11.070488 -0.014877 38.729114 0.42048429E+03 0.97303540E+04 9.903191 6.796627 0.058730 2.027328 0.999393 26.796528 74.582786 0.642479 0.411973 -1.075077 0.008180 -0.005087 0.019016 0.021317 0.004281 0.007038 -0.005443 -0.001369 0.028814 -0.012684 -0.000476 0.013160 12.871169 12.381475 -4.798984 -4.846202 8.230142 2.321505 18.001890 0.003790 87 C 14.860739 0.163765 12.098727 -0.073901 30.805714 0.40321437E+03 0.93421001E+04 8.650983 6.798299 -0.085138 1.951775 0.999595 28.872147 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0.041322 0.126378 13.402690 18.028192 0.071222 -9.393099 5.775953 0.831188 16.403927 0.156839 169 N 5.720911 1.774244 13.857989 -0.179273 38.054327 0.49334609E+03 0.11779097E+05 9.541339 7.257310 -0.178814 1.979806 0.998336 27.222380 74.810996 0.640789 0.400342 -1.092240 -0.106162 -0.092936 0.039820 0.146606 -0.060125 0.020590 0.026476 -0.029811 0.142141 -0.093191 0.035089 0.058102 11.428273 11.699907 3.910665 -1.283582 8.306921 -0.068484 14.277989 0.052987 170 N 6.357899 4.153703 12.120285 -0.202909 37.706735 0.49443668E+03 0.11786472E+05 9.399583 7.185846 0.154667 2.074951 0.999519 27.397540 74.710166 0.656080 0.391630 -1.100611 -0.083857 0.078274 -0.099314 0.151731 0.029105 -0.062078 0.045993 -0.018416 -0.053645 -0.097015 0.039463 0.057552 11.291691 14.789733 -3.186655 -1.308077 7.247473 -1.998452 11.837866 0.048984 171 N 2.627737 0.056962 16.999958 -0.245293 45.541805 0.45666048E+03 0.10606563E+05 10.485439 6.743902 0.598275 2.199513 0.999749 27.503639 72.562956 0.706097 0.373474 -1.120599 0.053594 0.055095 0.237724 0.249841 -0.037611 -0.134711 -0.077994 -0.009420 -0.054826 -0.178250 0.043437 0.134813 14.800031 18.578891 7.496713 -9.648803 9.925716 -5.819317 15.895485 0.000580 172 N 17.288084 4.894993 13.070774 -0.195832 44.286502 0.47907978E+03 0.11307268E+05 10.405400 7.041333 0.365352 2.129539 0.999639 27.527794 74.190071 0.668687 0.388091 -1.105394 -0.190881 0.062246 -0.096699 0.222847 0.034535 -0.126591 0.066636 0.015083 -0.125968 -0.168318 0.041859 0.126459 13.402179 18.028450 -0.071904 -9.392636 5.775840 -0.830322 16.402246 0.156820 173 N 11.905081 11.411277 5.022803 -0.180491 38.140444 0.49466179E+03 0.11819705E+05 9.559562 7.269951 -0.185132 1.977310 0.998309 27.258347 74.966518 0.639767 0.400669 -1.091894 -0.106422 0.092360 0.039359 0.146305 0.060262 0.019684 -0.027152 -0.030680 0.143494 -0.093474 0.034312 0.059162 11.451456 11.726382 -3.921043 -1.286647 8.323323 0.069557 14.304664 0.052996 174 N 12.542064 9.031818 3.285099 -0.203744 37.745479 0.49507021E+03 0.11805686E+05 9.406785 7.191299 0.157209 2.075556 0.999547 27.413239 74.772889 0.655696 0.391723 -1.100514 -0.083748 -0.077418 -0.099010 0.151031 -0.029921 -0.061153 -0.045518 -0.016507 -0.055891 -0.096425 0.040334 0.056091 11.300567 14.799741 3.190550 -1.304760 7.254115 2.002310 11.847844 0.048903 175 N 8.811911 13.128559 8.164772 -0.243180 45.465552 0.45578771E+03 0.10581265E+05 10.475170 6.738092 0.579986 2.194006 0.999726 27.475803 72.473101 0.706299 0.373545 -1.120542 0.055138 -0.056919 0.237174 0.250063 0.036989 -0.134660 0.077942 -0.010521 -0.056913 -0.178152 0.043575 0.134577 14.784656 18.561457 -7.489804 -9.637142 9.916806 5.812292 15.875706 0.000579 176 N 8.686248 8.290528 4.235588 -0.194760 44.282792 0.47899852E+03 0.11304954E+05 10.405588 7.041272 0.364180 2.129204 0.999647 27.523848 74.179926 0.668609 0.388150 -1.105344 -0.191795 -0.063378 -0.097443 0.224270 -0.034371 -0.126509 -0.066160 0.015023 -0.124009 -0.167700 0.041322 0.126377 13.402597 18.028066 0.071220 -9.393023 5.775920 0.831183 16.403805 0.156845 177 N 18.875785 11.411277 3.812383 -0.179286 38.055066 0.49335723E+03 0.11779432E+05 9.541464 7.257396 -0.178796 1.979806 0.998336 27.222700 74.812157 0.640784 0.400342 -1.092240 0.106166 0.092939 -0.039821 0.146610 -0.060129 0.020591 0.026476 -0.029813 0.142142 -0.093195 0.035093 0.058103 11.428432 11.700085 3.910732 -1.283609 8.307035 -0.068495 14.278176 0.052985 178 N 18.238797 9.031818 5.550087 -0.202907 37.706926 0.49443974E+03 0.11786558E+05 9.399597 7.185855 0.154717 2.074963 0.999519 27.397630 74.710339 0.656081 0.391629 -1.100612 0.083857 -0.078275 0.099315 0.151732 0.029106 -0.062078 0.045994 -0.018417 -0.053649 -0.097016 0.039465 0.057551 11.291708 14.789758 -3.186655 -1.308091 7.247482 -1.998452 11.837883 0.048977 179 N 21.968959 13.128559 0.670414 -0.245290 45.541623 0.45665853E+03 0.10606505E+05 10.485407 6.743883 0.598280 2.199516 0.999749 27.503590 72.562752 0.706099 0.373473 -1.120600 -0.053594 -0.055095 -0.237724 0.249841 -0.037611 -0.134711 -0.077994 -0.009420 -0.054825 -0.178250 0.043437 0.134813 14.799983 18.578830 7.496687 -9.648768 9.925686 -5.819296 15.895433 0.000580 180 N 7.308612 8.290528 4.599598 -0.195821 44.286053 0.47907490E+03 0.11307120E+05 10.405321 7.041289 0.365366 2.129545 0.999639 27.527661 74.189519 0.668691 0.388090 -1.105395 0.190879 -0.062247 0.096697 0.222845 0.034537 -0.126589 0.066638 0.015085 -0.125966 -0.168318 0.041860 0.126458 13.402066 18.028298 -0.071901 -9.392545 5.775801 -0.830317 16.402101 0.156826 181 O 11.614825 4.214093 11.518785 -0.558419 44.404252 0.60858660E+03 0.15082963E+05 10.032943 7.678743 0.170656 2.097445 0.997295 28.055693 74.755049 0.680225 0.363320 -1.136167 -0.036223 0.016755 -0.006583 0.040450 -0.000392 0.035286 0.002517 -0.068659 -0.011901 -0.056221 0.019667 0.036554 12.346620 8.991159 -1.976360 1.344867 14.888431 -7.393995 13.160269 0.041188 182 O 9.759000 5.376001 11.140286 -0.578208 30.460632 0.44598747E+03 0.10206345E+05 7.663288 6.436919 0.861393 2.332545 0.999235 26.903799 68.437409 0.768235 0.348389 -1.150443 0.028183 -0.026889 0.005061 0.039280 0.020576 -0.020290 0.045399 0.075452 -0.012941 -0.075051 0.027095 0.047957 8.644826 12.406950 0.302471 -2.717071 6.094975 -1.737418 7.432551 0.000359 183 O 10.541575 1.762905 14.573286 -0.562563 42.798576 0.58067551E+03 0.14257463E+05 9.837482 7.519562 0.161753 2.090996 0.997528 28.247762 75.505477 0.683147 0.365160 -1.132015 -0.044864 -0.000497 -0.009365 0.045834 0.019453 -0.032609 0.024972 -0.021591 -0.027904 -0.054567 0.023585 0.030981 12.263874 13.765485 3.085957 -6.062764 8.833839 -4.530681 14.192298 0.035275 184 O 8.330716 1.816965 14.902485 -0.530934 41.096823 0.54508367E+03 0.13162826E+05 9.564878 7.275786 0.274538 2.141531 0.997714 27.402404 72.445520 0.696454 0.364190 -1.133695 0.033597 0.007196 -0.017871 0.038729 -0.019468 0.023105 0.029973 -0.029934 -0.091746 -0.057412 0.012439 0.044972 11.729778 16.448311 -4.012391 4.575803 8.680745 -3.607892 10.060279 0.035050 185 O 6.797706 4.214093 14.986773 -0.557941 44.408849 0.60861533E+03 0.15084331E+05 10.034913 7.679839 0.169165 2.097040 0.997259 28.056742 74.767220 0.680033 0.363406 -1.136064 0.036217 0.016812 0.006171 0.040403 0.000637 0.034385 -0.001818 -0.068553 -0.010490 -0.055362 0.019231 0.036131 12.349322 8.991999 1.975701 1.345121 14.891001 7.396776 13.164964 0.040955 186 O 8.653534 5.376001 15.365272 -0.577415 30.400861 0.44493689E+03 0.10175925E+05 7.651751 6.428181 0.870927 2.335920 0.999235 26.883584 68.356316 0.768992 0.348264 -1.150589 -0.028843 -0.027070 -0.004527 0.039815 -0.020673 -0.020172 -0.044865 0.074802 -0.013435 -0.074395 0.026705 0.047690 8.630579 12.386511 -0.300475 -2.710690 6.085241 1.732864 7.419984 0.000359 187 O 7.870951 1.762905 11.932272 -0.563936 42.838862 0.58128907E+03 0.14276340E+05 9.843195 7.523296 0.160784 2.090434 0.997490 28.262178 75.554844 0.683008 0.365137 -1.132030 0.043848 0.000415 0.010175 0.045015 -0.018789 -0.032070 -0.025496 -0.021091 -0.028614 -0.054067 0.022727 0.031340 12.272054 13.774379 -3.088389 -6.067163 8.839914 4.534900 14.201870 0.035295 188 O 10.081809 1.816965 11.603073 -0.530188 41.096399 0.54503572E+03 0.13161707E+05 9.566170 7.276288 0.275378 2.141873 0.997655 27.397055 72.437384 0.696294 0.364272 -1.133602 -0.035047 0.007091 0.017440 0.039783 0.018477 0.023100 -0.030423 -0.028943 -0.093367 -0.057588 0.013009 0.044578 11.732283 16.453124 4.013926 4.577640 8.682002 3.608963 10.061724 0.035071 189 O 12.981871 8.971428 6.151587 -0.558412 44.404384 0.60858878E+03 0.15083025E+05 10.032950 7.678749 0.170699 2.097455 0.997295 28.055752 74.755139 0.680226 0.363319 -1.136168 0.036224 -0.016756 0.006584 0.040451 -0.000391 0.035284 0.002518 -0.068655 -0.011902 -0.056218 0.019665 0.036553 12.346630 8.991172 -1.976370 1.344874 14.888443 -7.393997 13.160274 0.041177 190 O 14.837696 7.809520 6.530086 -0.578207 30.460686 0.44598846E+03 0.10206374E+05 7.663301 6.436929 0.861385 2.332543 0.999235 26.903808 68.437476 0.768233 0.348389 -1.150443 -0.028183 0.026892 -0.005064 0.039282 0.020577 -0.020291 0.045399 0.075453 -0.012941 -0.075052 0.027094 0.047958 8.644842 12.406973 0.302476 -2.717081 6.094985 -1.737423 7.432569 0.000356 191 O 14.055121 11.422616 3.097086 -0.562559 42.798874 0.58068032E+03 0.14257608E+05 9.837519 7.519588 0.161785 2.091003 0.997528 28.247882 75.505819 0.683147 0.365159 -1.132016 0.044866 0.000498 0.009365 0.045835 0.019451 -0.032607 0.024972 -0.021593 -0.027903 -0.054564 0.023582 0.030982 12.263924 13.765543 3.085971 -6.062795 8.833871 -4.530698 14.192357 0.035264 192 O 16.265980 11.368556 2.767887 -0.530930 41.097193 0.54508956E+03 0.13163002E+05 9.564927 7.275821 0.274580 2.141540 0.997714 27.402558 72.445982 0.696453 0.364190 -1.133695 -0.033598 -0.007195 0.017871 0.038730 -0.019466 0.023103 0.029971 -0.029936 -0.091742 -0.057408 0.012437 0.044971 11.729841 16.448403 -4.012412 4.575830 8.680789 -3.607914 10.060332 0.035040 193 O 17.798990 8.971428 2.683599 -0.557930 44.408920 0.60861661E+03 0.15084363E+05 10.034905 7.679834 0.169222 2.097055 0.997259 28.056790 74.767227 0.680036 0.363405 -1.136065 -0.036217 -0.016814 -0.006173 0.040404 0.000635 0.034382 -0.001818 -0.068549 -0.010493 -0.055358 0.019228 0.036129 12.349311 8.992000 1.975711 1.345129 14.890988 7.396762 13.164944 0.040943 194 O 15.943162 7.809520 2.305100 -0.577415 30.400946 0.44493840E+03 0.10175969E+05 7.651771 6.428195 0.870916 2.335917 0.999235 26.883600 68.356420 0.768990 0.348265 -1.150588 0.028843 0.027072 0.004530 0.039816 -0.020673 -0.020173 -0.044865 0.074803 -0.013434 -0.074396 0.026705 0.047691 8.630604 12.386547 -0.300482 -2.710705 6.085257 1.732872 7.420009 0.000358 195 O 16.725745 11.422616 5.738100 -0.563928 42.839082 0.58129278E+03 0.14276449E+05 9.843214 7.523310 0.160832 2.090445 0.997491 28.262286 75.555094 0.683009 0.365136 -1.132031 -0.043850 -0.000414 -0.010175 0.045017 -0.018787 -0.032068 -0.025495 -0.021092 -0.028612 -0.054064 0.022724 0.031339 12.272078 13.774413 -3.088394 -6.067178 8.839926 4.534903 14.201894 0.035284 196 O 14.514887 11.368556 6.067299 -0.530187 41.096800 0.54504196E+03 0.13161895E+05 9.566229 7.276329 0.275406 2.141878 0.997655 27.397206 72.437875 0.696292 0.364272 -1.133602 0.035048 -0.007091 -0.017440 0.039785 0.018475 0.023099 -0.030423 -0.028945 -0.093363 -0.057586 0.013007 0.044578 11.732361 16.453233 4.013955 4.577677 8.682057 3.608992 10.061793 0.035062 197 O 9.206265 4.062459 13.252779 -0.798364 37.873084 0.69573155E+03 0.18097993E+05 9.317114 8.310893 -0.605672 1.812805 0.998049 31.695846 90.854941 0.632459 0.372293 -1.112497 -0.000524 -0.072986 -0.000060 0.072988 0.000466 0.002097 0.000111 -0.068684 0.069035 -0.045915 0.022785 0.023130 10.627520 11.938379 0.000350 -2.433413 8.985543 -0.001174 10.958638 0.070568 198 O 15.390431 9.123062 4.417593 -0.798391 37.874328 0.69576096E+03 0.18098944E+05 9.317312 8.311067 -0.605624 1.812810 0.998050 31.696439 90.857024 0.632453 0.372293 -1.112497 0.000523 0.072983 0.000060 0.072985 0.000465 0.002099 0.000111 -0.068692 0.069045 -0.045921 0.022788 0.023133 10.627758 11.938680 0.000348 -2.433470 8.985731 -0.001173 10.958864 0.070567 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.082619 The total net atomic charge of the unit cell is -0.000002 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= 232528 The rms potential error without charges in kcal/mol is= 4.12330 The rms potential error with partial charges in kcal/mol is= 0.77139 The RRMSE value at monopole order= 0.18708 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.76143 The RRMSE value at monopole order with cloud penetration is= 0.18467 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45180 The RRMSE value at dipole order= 0.10957 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43097 The RRMSE value at dipole order with cloud penetration= 0.10452 ****************************************************** 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.