180 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.172600 0.000000 0.000000 }, { -3.519266 16.374073 0.000000 }, { 0.000000 0.000000 18.956000 }] Mn 4.061853 16.027270 10.655736 0.864897 Mn -0.168152 8.533839 1.177736 0.864874 Mn 1.591481 0.346803 8.300453 0.864791 Mn 5.821486 7.840234 17.778264 0.864591 H 0.425027 5.572097 2.200792 0.092062 H -0.078494 4.073869 3.859442 0.122585 H 6.289621 6.615125 5.116224 0.128148 H 6.889687 8.018384 3.434827 0.080114 H 4.837681 2.632951 8.808853 0.170011 H 4.269228 3.903579 8.088525 0.174924 H 5.246829 4.062408 9.305500 0.175628 H 1.893657 9.092523 17.689739 0.101689 H 2.340608 10.623499 16.046254 0.125840 H -0.598422 12.915869 17.511553 0.131734 H -0.955226 11.332496 0.151648 0.089847 H 3.794971 0.370054 14.292824 0.178943 H -1.026700 15.873026 14.357274 0.166219 H -0.256752 16.033492 13.000025 0.165280 H 6.987940 2.614939 11.678792 0.092060 H 7.491461 4.113167 13.337442 0.122585 H 1.123346 1.571911 14.594224 0.128149 H 0.523280 0.168653 12.912827 0.080113 H 2.575286 5.554086 18.286853 0.170012 H 3.143739 4.283457 17.566525 0.174921 H 2.166138 4.124629 18.783500 0.175625 H 2.000044 15.468587 8.211739 0.101687 H 1.553093 13.937611 6.568254 0.125842 H 4.492123 11.645241 8.033553 0.131736 H 4.848927 13.228614 9.629648 0.089846 H 3.617996 7.816982 4.814824 0.178941 H 4.920401 8.688083 4.879274 0.166217 H 4.150453 8.527617 3.522025 0.165284 H 5.228307 10.801976 16.755208 0.092063 H 5.731828 12.300204 15.096558 0.122585 H -0.636287 9.758948 13.839776 0.128148 H -1.236353 8.355689 15.521173 0.080114 H 0.815653 13.741122 10.147147 0.170006 H 1.384106 12.470494 10.867475 0.174917 H 0.406505 12.311665 9.650500 0.175630 H 3.759677 7.281550 1.266261 0.101688 H 3.312726 5.750574 2.909746 0.125837 H 6.251756 3.458204 1.444447 0.131737 H 6.608560 5.041577 18.804352 0.089850 H 1.858363 16.004019 4.663176 0.178952 H 6.680034 0.501047 4.598726 0.166224 H 5.910086 0.340581 5.955975 0.165285 H -1.334606 13.759134 7.277208 0.092062 H -1.838127 12.260906 5.618558 0.122588 H 4.529988 14.802162 4.361776 0.128150 H 5.130054 16.205420 6.043173 0.080113 H 3.078048 10.819987 0.669147 0.170008 H 2.509595 12.090616 1.389475 0.174913 H 3.487196 12.249444 0.172500 0.175628 H 3.653290 0.905486 10.744261 0.101687 H 4.100241 2.436462 12.387746 0.125841 H 1.161211 4.728832 10.922447 0.131742 H 0.804407 3.145459 9.326352 0.089851 H 2.035338 8.557091 14.141176 0.178952 H 0.732933 7.685990 14.076726 0.166223 H 1.502881 7.846456 15.433975 0.165287 C -0.244069 5.791673 2.807004 0.091580 C -0.536204 4.880456 3.805796 -0.199305 C 7.644791 5.192219 4.729901 0.114204 C 6.986472 6.377374 4.546407 -0.169921 C 7.351033 7.216218 3.525058 0.094372 C 7.308395 4.307691 5.853234 0.097947 C 7.259298 2.662588 7.619175 -0.243868 C 6.199576 3.521736 7.598323 0.309658 C 7.590374 1.557502 8.540247 0.614121 C 5.033602 3.530905 8.534181 -0.539562 C 1.378743 9.866525 17.644624 0.103260 C 1.652077 10.784128 16.650761 -0.186213 C 0.901386 11.946687 16.552379 0.104389 C -0.085095 12.140720 17.517050 -0.169234 C -0.292621 11.181527 18.473949 0.090033 C 1.101037 12.959588 15.497288 0.094515 C 1.814665 14.359407 13.657040 -0.209627 C 0.660926 14.755496 14.277659 0.302279 C 2.558361 14.979166 12.522334 0.597399 C -0.160056 15.959154 13.952943 -0.537736 C 7.657036 2.395363 12.285004 0.091575 C 7.949171 3.306580 13.283796 -0.199305 C -0.231824 2.994818 14.207901 0.114213 C 0.426495 1.809663 14.024407 -0.169920 C 0.061934 0.970819 13.003058 0.094367 C 0.104572 3.879345 15.331234 0.097933 C 0.153669 5.524448 17.097175 -0.243848 C 1.213391 4.665301 17.076323 0.309651 C -0.177407 6.629535 18.018247 0.614098 C 2.379365 4.656131 18.012181 -0.539562 C 2.514958 14.694584 8.166624 0.103257 C 2.241624 13.776981 7.172761 -0.186214 C 2.992315 12.614422 7.074379 0.104396 C 3.978796 12.420389 8.039050 -0.169232 C 4.186322 13.379583 8.995949 0.090030 C 2.792664 11.601522 6.019288 0.094505 C 2.079036 10.201702 4.179040 -0.209614 C 3.232775 9.805614 4.799659 0.302278 C 1.335340 9.581944 3.044334 0.597394 C 4.053757 8.601956 4.474943 -0.537735 C 5.897403 10.582400 16.148996 0.091569 C 6.189538 11.493617 15.150204 -0.199310 C -1.991457 11.181854 14.226099 0.114197 C -1.333138 9.996699 14.409593 -0.169924 C -1.697699 9.157855 15.430942 0.094363 C -1.655061 12.066382 13.102766 0.097955 C -1.605964 13.711485 11.336825 -0.243877 C -0.546242 12.852337 11.357677 0.309658 C -1.937040 14.816571 10.415753 0.614107 C 0.619732 12.843168 10.421819 -0.539564 C 4.274591 6.507548 1.311376 0.103248 C 4.001257 5.589945 2.305239 -0.186219 C 4.751948 4.427386 2.403621 0.104384 C 5.738429 4.233353 1.438950 -0.169238 C 5.945955 5.192546 0.482051 0.090023 C 4.552297 3.414485 3.458712 0.094517 C 3.838669 2.014666 5.298960 -0.209623 C 4.992408 1.618577 4.678341 0.302277 C 3.094973 1.394907 6.433666 0.597396 C 5.813390 0.414919 5.003057 -0.537738 C -2.003702 13.978710 6.670996 0.091572 C -2.295837 13.067493 5.672204 -0.199308 C 5.885158 13.379255 4.748099 0.114211 C 5.226839 14.564410 4.931593 -0.169923 C 5.591400 15.403254 5.952942 0.094370 C 5.548762 12.494728 3.624766 0.097939 C 5.499665 10.849625 1.858825 -0.243855 C 4.439943 11.708772 1.879677 0.309652 C 5.830741 9.744538 0.937753 0.614108 C 3.273969 11.717942 0.943819 -0.539562 C 3.138376 1.679489 10.789376 0.103254 C 3.411710 2.597092 11.783239 -0.186212 C 2.661019 3.759651 11.881621 0.104398 C 1.674538 3.953684 10.916950 -0.169232 C 1.467012 2.994490 9.960051 0.090031 C 2.860670 4.772551 12.936712 0.094502 C 3.574298 6.172371 14.776960 -0.209606 C 2.420559 6.568459 14.156341 0.302277 C 4.317994 6.792129 15.911666 0.597387 C 1.599577 7.772117 14.481057 -0.537739 S 8.339131 3.021344 6.324290 0.154962 S 2.420820 12.934699 14.398598 0.111772 S -0.926164 5.165693 15.802290 0.154960 S 1.472881 11.626411 4.920598 0.111771 S -2.685797 13.352729 12.631710 0.154951 S 3.232514 3.439374 4.557402 0.111776 S 6.579498 11.208380 3.153710 0.154954 S 4.180453 4.747662 14.035402 0.111780 N -0.854666 6.955379 2.659527 -0.219930 N 6.242697 4.473397 6.596119 -0.352354 N 0.404140 10.039435 18.548256 -0.230343 N 0.262341 13.955459 15.315690 -0.349007 N 8.267633 1.231658 12.137527 -0.219943 N 1.170270 3.713640 16.074119 -0.352356 N 3.489561 14.521674 9.070256 -0.230353 N 3.631360 10.605651 5.837690 -0.349006 N 6.508000 9.418694 16.296473 -0.219884 N -0.589363 11.900676 12.359881 -0.352356 N 5.249194 6.334638 0.407744 -0.230292 N 5.390993 2.418614 3.640310 -0.349007 N -2.614299 15.142415 6.818473 -0.219920 N 4.483064 12.660433 2.881881 -0.352354 N 2.163773 1.852399 9.885744 -0.230350 N 2.021974 5.768422 13.118310 -0.349003 O 8.695636 0.967871 8.382722 -0.589769 O 6.775904 1.250815 9.444827 -0.523498 O 3.669744 14.477137 12.224914 -0.590989 O 2.085349 15.976019 11.934129 -0.536957 O -1.282669 7.219165 17.860722 -0.589759 O 0.637063 6.936221 -0.033173 -0.523504 O 0.223957 10.083973 2.746914 -0.590992 O 1.808352 8.585090 2.456129 -0.536952 O -3.042302 15.406202 10.573278 -0.589773 O -1.122570 15.123258 9.511173 -0.523446 O 1.983590 1.896936 6.731086 -0.590990 O 3.567985 0.398054 7.021871 -0.536966 O 6.936003 9.154908 1.095278 -0.589787 O 5.016271 9.437852 0.033173 -0.523464 O 5.429377 6.290100 16.209086 -0.590976 O 3.844982 7.788983 16.499871 -0.536946 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 Mn 4.061853 16.027270 10.655736 0.864897 134.516435 0.29210725E+04 0.10487824E+06 22.602924 18.587503 0.384456 1.870232 0.999754 58.523047 174.973411 0.384620 0.443538 -1.104353 0.026674 -0.007814 0.004177 0.028107 -0.067606 -0.029583 -0.096094 0.137421 -0.160880 -0.162191 0.038334 0.123857 28.297168 26.093966 6.164208 -1.745701 25.781869 1.420965 33.015670 4.692437 2 Mn -0.168152 8.533839 1.177736 0.864874 134.516683 0.29210677E+04 0.10487817E+06 22.603079 18.587587 0.384422 1.870221 0.999754 58.523241 174.974849 0.384616 0.443543 -1.104349 -0.026677 0.007811 0.004171 0.028108 -0.067595 0.029586 0.096091 0.137405 -0.160865 -0.162180 0.038339 0.123841 28.297411 26.094257 6.164198 1.745852 25.781939 -1.420835 33.016037 4.692416 3 Mn 1.591481 0.346803 8.300453 0.864791 134.517617 0.29211651E+04 0.10488324E+06 22.603713 18.588299 0.384628 1.870243 0.999754 58.526246 174.988998 0.384593 0.443562 -1.104330 -0.026659 0.007866 -0.004231 0.028116 -0.067581 -0.029487 -0.096007 0.137388 -0.160823 -0.162056 0.038231 0.123825 28.298043 26.093437 6.163736 -1.744539 25.782957 1.420864 33.017735 4.692276 4 Mn 5.821486 7.840234 17.778264 0.864591 134.519297 0.29211542E+04 0.10488323E+06 22.604319 18.588598 0.384168 1.870118 0.999754 58.527126 174.994542 0.384578 0.443578 -1.104315 0.026668 -0.007817 -0.004184 0.028103 -0.067598 0.029575 0.096092 0.137370 -0.160840 -0.162169 0.038341 0.123828 28.298969 26.095745 6.164619 1.746122 25.783264 -1.420811 33.017897 4.691861 5 H 0.425027 5.572097 2.200792 0.092062 1.084114 0.76270869E+01 0.74079291E+02 1.752250 1.619321 -0.916155 2.438694 0.998503 3.521075 9.844035 0.489136 1.289254 -0.706749 0.033769 -0.011748 -0.028680 0.045835 -0.008344 -0.011227 0.001434 -0.006333 -0.019534 -0.015665 0.000382 0.015283 1.825526 2.049115 -0.103041 -0.577200 1.424514 0.019220 2.002949 0.000178 6 H -0.078494 4.073869 3.859442 0.122585 1.378944 0.10765282E+02 0.11419332E+03 2.076626 1.946170 -1.311628 2.263952 0.993275 3.783763 11.126819 0.437646 1.319373 -0.701290 0.014159 -0.031368 -0.002041 0.034476 -0.007361 -0.010182 0.001592 -0.017296 0.009408 -0.017121 0.003797 0.013324 2.107995 2.051558 -0.490308 0.008274 2.512014 -0.291339 1.760413 0.000207 7 H 6.289621 6.615125 5.116224 0.128148 1.146441 0.87387608E+01 0.87789575E+02 1.811923 1.731740 -1.248196 2.295668 0.995203 3.592047 10.204284 0.473769 1.286905 -0.707263 -0.025492 0.008279 0.021426 0.034314 -0.010489 -0.004556 0.005617 0.002284 -0.001926 -0.010406 -0.003892 0.014299 1.825016 1.970164 -0.252780 -0.375547 1.715205 -0.025132 1.789678 0.000111 8 H 6.889687 8.018384 3.434827 0.080114 1.166560 0.83801092E+01 0.84262019E+02 1.903300 1.741838 -1.268302 2.259913 0.993877 3.982851 11.747965 0.448670 1.357679 -0.689968 -0.021671 0.035357 -0.004615 0.041726 -0.008379 -0.005709 -0.004295 0.000697 -0.010596 -0.012318 0.002045 0.010273 2.010045 1.880041 -0.546697 0.024829 2.576380 -0.267044 1.573715 0.000193 9 H 4.837681 2.632951 8.808853 0.170011 0.889971 0.66053230E+01 0.63221435E+02 1.659985 1.601293 -1.432388 2.216743 0.994499 3.735309 11.113475 0.439599 1.455723 -0.671169 -0.001550 -0.016737 -0.001041 0.016840 0.003281 -0.002928 0.000099 -0.008327 -0.013343 -0.006677 -0.000914 0.007591 1.698404 1.556334 0.201672 -0.152832 1.993670 -0.288461 1.545206 -0.000266 10 H 4.269228 3.903579 8.088525 0.174924 1.127906 0.87902274E+01 0.88545920E+02 1.832189 1.767685 -1.020350 2.423812 0.997558 3.360284 9.597560 0.456139 1.333033 -0.700196 -0.011056 0.004370 -0.009700 0.015344 -0.002710 0.002721 0.000902 0.006697 -0.008263 -0.004851 -0.001424 0.006275 1.843579 2.207927 -0.254200 0.256904 1.575120 -0.170544 1.747691 0.000018 11 H 5.246829 4.062408 9.305500 0.175628 0.991266 0.73330649E+01 0.69656366E+02 1.599907 1.550123 -0.703613 2.566904 0.999996 3.019319 8.015938 0.524750 1.228791 -0.724227 0.006121 0.008294 0.008483 0.013350 0.003882 0.003942 0.004729 -0.000377 -0.002451 -0.004991 -0.003406 0.008397 1.609636 1.380769 0.068708 0.066279 1.488260 0.338032 1.959878 0.000116 12 H 1.893657 9.092523 17.689739 0.101689 0.996461 0.69277886E+01 0.66526332E+02 1.728976 1.597733 -1.173410 2.322988 0.995683 3.710297 10.750003 0.461596 1.381800 -0.685862 0.029824 -0.036278 0.003669 0.047107 -0.009239 -0.002963 -0.007519 -0.000955 -0.009209 -0.013251 0.001500 0.011751 1.815779 1.755608 -0.441441 0.024614 2.199514 -0.055207 1.492215 0.000043 13 H 2.340608 10.623499 16.046254 0.125840 1.011264 0.74346877E+01 0.72489078E+02 1.734133 1.649931 -1.087147 2.372294 0.996157 3.615102 10.470709 0.457505 1.373094 -0.688619 0.026594 -0.008277 -0.021087 0.034934 -0.007209 -0.008263 -0.003604 0.002537 -0.003744 -0.012765 0.002665 0.010099 1.763908 1.957928 -0.131508 -0.370180 1.577361 0.019041 1.756436 0.000119 14 H -0.598422 12.915869 17.511553 0.131734 1.167379 0.88749690E+01 0.88063005E+02 1.730195 1.667955 -1.119967 2.355126 0.997306 3.314644 8.875231 0.525105 1.175528 -0.735284 -0.020550 0.030771 0.003184 0.037139 -0.010592 -0.013565 0.007944 0.004098 -0.016940 -0.014970 -0.007326 0.022295 1.725757 1.625978 -0.329885 -0.016746 2.012230 -0.138622 1.539063 0.000108 15 H -0.955226 11.332496 0.151648 0.089847 1.203144 0.86942637E+01 0.87449207E+02 1.891436 1.738079 -1.136969 2.334295 0.995432 3.713478 10.642116 0.467354 1.302979 -0.703314 -0.031737 0.011177 0.029560 0.044788 -0.011910 -0.007557 -0.003180 -0.004564 -0.014494 -0.015559 0.000691 0.014867 1.987030 2.193679 -0.011910 -0.700776 1.510094 -0.029143 2.257318 0.000306 16 H 3.794971 0.370054 14.292824 0.178943 0.960282 0.70613790E+01 0.66708222E+02 1.590836 1.540931 -0.711482 2.570493 0.999996 3.017452 8.092641 0.514172 1.260979 -0.716727 0.010810 0.009286 0.007834 0.016262 0.003484 0.004912 0.002194 0.004305 -0.001017 -0.004299 -0.003502 0.007801 1.604956 1.468290 0.229893 0.098708 1.984971 0.182398 1.361605 0.000063 17 H -1.026700 15.873026 14.357274 0.166219 1.149140 0.88552499E+01 0.89680728E+02 1.870999 1.783502 -1.149775 2.356909 0.995787 3.511851 10.173784 0.448983 1.347031 -0.695914 -0.011843 -0.002014 0.009142 0.015095 -0.005030 -0.004532 0.000349 0.012547 -0.004780 -0.007533 -0.002916 0.010449 1.898172 2.422310 -0.146003 -0.284898 1.674372 -0.067038 1.597833 0.000041 18 H -0.256752 16.033492 13.000025 0.165280 0.880795 0.65240972E+01 0.62338095E+02 1.658497 1.599640 -1.376908 2.241058 0.993988 3.753974 11.210532 0.435830 1.470807 -0.668508 0.001258 -0.002601 -0.016557 0.016807 -0.004275 0.003552 0.001220 -0.000231 0.025112 -0.009132 -0.000168 0.009299 1.690977 1.448529 -0.072679 0.106922 1.470027 -0.187168 2.154374 0.000057 19 H 6.987940 2.614939 11.678792 0.092060 1.084121 0.76271556E+01 0.74080119E+02 1.752258 1.619328 -0.916153 2.438693 0.998503 3.521092 9.844091 0.489135 1.289253 -0.706749 -0.033769 0.011748 -0.028679 0.045835 -0.008344 0.011227 -0.001434 -0.006334 -0.019533 -0.015665 0.000382 0.015283 1.825534 2.049124 -0.103041 0.577203 1.424520 -0.019220 2.002957 0.000178 20 H 7.491461 4.113167 13.337442 0.122585 1.378944 0.10765279E+02 0.11419328E+03 2.076627 1.946171 -1.311638 2.263949 0.993275 3.783760 11.126814 0.437646 1.319374 -0.701289 -0.014159 0.031368 -0.002040 0.034476 -0.007361 0.010181 -0.001592 -0.017296 0.009407 -0.017121 0.003796 0.013325 2.107996 2.051558 -0.490308 -0.008275 2.512016 0.291340 1.760413 0.000207 21 H 1.123346 1.571911 14.594224 0.128149 1.146434 0.87386838E+01 0.87788509E+02 1.811907 1.731725 -1.248204 2.295665 0.995203 3.592025 10.204167 0.473774 1.286895 -0.707265 0.025491 -0.008279 0.021426 0.034314 -0.010489 0.004556 -0.005618 0.002284 -0.001926 -0.010406 -0.003892 0.014299 1.825000 1.970146 -0.252776 0.375542 1.715190 0.025131 1.789663 0.000113 22 H 0.523280 0.168653 12.912827 0.080113 1.166566 0.83801666E+01 0.84262709E+02 1.903303 1.741841 -1.268302 2.259911 0.993877 3.982861 11.747988 0.448670 1.357675 -0.689969 0.021671 -0.035357 -0.004613 0.041726 -0.008379 0.005710 0.004295 0.000697 -0.010595 -0.012318 0.002045 0.010273 2.010049 1.880045 -0.546699 -0.024829 2.576384 0.267044 1.573718 0.000192 23 H 2.575286 5.554086 18.286853 0.170012 0.889964 0.66052547E+01 0.63220608E+02 1.659976 1.601285 -1.432395 2.216741 0.994499 3.735287 11.113389 0.439600 1.455723 -0.671169 0.001551 0.016737 -0.001041 0.016841 0.003281 0.002928 -0.000099 -0.008329 -0.013342 -0.006677 -0.000914 0.007591 1.698394 1.556326 0.201670 0.152830 1.993659 0.288456 1.545197 -0.000265 24 H 3.143739 4.283457 17.566525 0.174921 1.127919 0.87903468E+01 0.88547399E+02 1.832201 1.767695 -1.020358 2.423806 0.997557 3.360303 9.597621 0.456138 1.333030 -0.700197 0.011056 -0.004370 -0.009699 0.015343 -0.002710 -0.002721 -0.000902 0.006698 -0.008262 -0.004851 -0.001424 0.006275 1.843592 2.207945 -0.254202 -0.256907 1.575128 0.170545 1.747702 0.000020 25 H 2.166138 4.124629 18.783500 0.175625 0.991279 0.73331905E+01 0.69657880E+02 1.599924 1.550138 -0.703613 2.566902 0.999996 3.019342 8.016026 0.524747 1.228794 -0.724227 -0.006120 -0.008293 0.008483 0.013349 0.003882 -0.003942 -0.004729 -0.000377 -0.002450 -0.004991 -0.003406 0.008397 1.609653 1.380783 0.068708 -0.066280 1.488273 -0.338038 1.959902 0.000119 26 H 2.000044 15.468587 8.211739 0.101687 0.996473 0.69278914E+01 0.66527563E+02 1.728988 1.597744 -1.173416 2.322983 0.995683 3.710326 10.750105 0.461595 1.381798 -0.685862 -0.029824 0.036278 0.003669 0.047106 -0.009239 0.002963 0.007518 -0.000956 -0.009207 -0.013251 0.001501 0.011750 1.815792 1.755618 -0.441445 -0.024615 2.199533 0.055209 1.492225 0.000042 27 H 1.553093 13.937611 6.568254 0.125842 1.011265 0.74346980E+01 0.72489209E+02 1.734134 1.649933 -1.087149 2.372293 0.996157 3.615102 10.470714 0.457505 1.373094 -0.688619 -0.026594 0.008277 -0.021087 0.034934 -0.007209 0.008264 0.003604 0.002537 -0.003744 -0.012765 0.002665 0.010100 1.763909 1.957927 -0.131507 0.370179 1.577363 -0.019041 1.756438 0.000119 28 H 4.492123 11.645241 8.033553 0.131736 1.167366 0.88748385E+01 0.88061370E+02 1.730180 1.667942 -1.119963 2.355129 0.997306 3.314623 8.875152 0.525108 1.175527 -0.735284 0.020550 -0.030771 0.003184 0.037139 -0.010592 0.013565 -0.007945 0.004098 -0.016939 -0.014970 -0.007326 0.022296 1.725743 1.625965 -0.329882 0.016745 2.012212 0.138621 1.539051 0.000104 29 H 4.848927 13.228614 9.629648 0.089846 1.203149 0.86943163E+01 0.87449849E+02 1.891440 1.738082 -1.136980 2.334290 0.995432 3.713489 10.642147 0.467354 1.302976 -0.703314 0.031736 -0.011178 0.029561 0.044788 -0.011910 0.007557 0.003181 -0.004565 -0.014494 -0.015559 0.000691 0.014868 1.987034 2.193683 -0.011910 0.700777 1.510097 0.029144 2.257322 0.000304 30 H 3.617996 7.816982 4.814824 0.178941 0.960294 0.70614978E+01 0.66709671E+02 1.590855 1.540947 -0.711487 2.570491 0.999996 3.017475 8.092741 0.514167 1.260985 -0.716726 -0.010810 -0.009286 0.007833 0.016261 0.003484 -0.004912 -0.002194 0.004305 -0.001018 -0.004299 -0.003502 0.007801 1.604974 1.468306 0.229897 -0.098710 1.984999 -0.182401 1.361618 0.000061 31 H 4.920401 8.688083 4.879274 0.166217 1.149151 0.88553560E+01 0.89682149E+02 1.871017 1.783518 -1.149777 2.356906 0.995786 3.511876 10.173905 0.448979 1.347039 -0.695913 0.011842 0.002013 0.009141 0.015095 -0.005030 0.004532 -0.000349 0.012547 -0.004781 -0.007533 -0.002916 0.010449 1.898190 2.422338 -0.146007 0.284901 1.674388 0.067039 1.597845 0.000040 32 H 4.150453 8.527617 3.522025 0.165284 0.880777 0.65239295E+01 0.62336128E+02 1.658480 1.599625 -1.376908 2.241064 0.993988 3.753931 11.210392 0.435830 1.470815 -0.668506 -0.001257 0.002601 -0.016558 0.016808 -0.004275 -0.003553 -0.001220 -0.000232 0.025113 -0.009132 -0.000168 0.009300 1.690959 1.448515 -0.072677 -0.106920 1.470012 0.187165 2.154350 0.000057 33 H 5.228307 10.801976 16.755208 0.092063 1.084128 0.76272083E+01 0.74080755E+02 1.752262 1.619331 -0.916164 2.438687 0.998503 3.521104 9.844131 0.489135 1.289250 -0.706750 -0.033768 0.011745 0.028679 0.045833 -0.008344 -0.011227 0.001432 -0.006335 -0.019536 -0.015666 0.000383 0.015282 1.825539 2.049130 -0.103041 -0.577205 1.424524 0.019220 2.002964 0.000178 34 H 5.731828 12.300204 15.096558 0.122585 1.378951 0.10765345E+02 0.11419398E+03 2.076618 1.946163 -1.311632 2.263948 0.993275 3.783777 11.126807 0.437652 1.319356 -0.701293 -0.014159 0.031367 0.002041 0.034475 -0.007361 -0.010182 0.001592 -0.017296 0.009409 -0.017121 0.003797 0.013325 2.107985 2.051548 -0.490303 0.008274 2.512000 -0.291338 1.760407 0.000205 35 H -0.636287 9.758948 13.839776 0.128148 1.146457 0.87389067E+01 0.87791294E+02 1.811927 1.731744 -1.248206 2.295659 0.995203 3.592076 10.204338 0.473773 1.286890 -0.707266 0.025492 -0.008279 -0.021425 0.034313 -0.010489 -0.004556 0.005617 0.002284 -0.001926 -0.010407 -0.003892 0.014299 1.825020 1.970168 -0.252781 -0.375546 1.715211 -0.025133 1.789681 0.000112 36 H -1.236353 8.355689 15.521173 0.080114 1.166561 0.83801174E+01 0.84262104E+02 1.903299 1.741838 -1.268294 2.259916 0.993877 3.982852 11.747960 0.448670 1.357677 -0.689969 0.021669 -0.035357 0.004616 0.041725 -0.008378 -0.005711 -0.004296 0.000696 -0.010596 -0.012319 0.002047 0.010272 2.010045 1.880041 -0.546696 0.024829 2.576380 -0.267044 1.573716 0.000194 37 H 0.815653 13.741122 10.147147 0.170006 0.889988 0.66054703E+01 0.63223128E+02 1.659997 1.601304 -1.432397 2.216734 0.994499 3.735339 11.113550 0.439601 1.455711 -0.671171 0.001551 0.016736 0.001041 0.016840 0.003281 -0.002929 0.000100 -0.008328 -0.013340 -0.006678 -0.000914 0.007591 1.698416 1.556346 0.201674 -0.152834 1.993685 -0.288463 1.545217 -0.000266 38 H 1.384106 12.470494 10.867475 0.174917 1.127899 0.87901523E+01 0.88544955E+02 1.832182 1.767678 -1.020344 2.423815 0.997558 3.360270 9.597502 0.456139 1.333035 -0.700196 0.011057 -0.004371 0.009700 0.015344 -0.002710 0.002721 0.000902 0.006699 -0.008263 -0.004851 -0.001424 0.006275 1.843573 2.207919 -0.254200 0.256903 1.575116 -0.170543 1.747684 0.000017 39 H 0.406505 12.311665 9.650500 0.175630 0.991262 0.73330201E+01 0.69655794E+02 1.599898 1.550115 -0.703613 2.566904 0.999996 3.019311 8.015893 0.524754 1.228785 -0.724229 -0.006120 -0.008294 -0.008483 0.013350 0.003883 0.003942 0.004729 -0.000378 -0.002451 -0.004991 -0.003407 0.008398 1.609627 1.380762 0.068707 0.066278 1.488253 0.338030 1.959865 0.000113 40 H 3.759677 7.281550 1.266261 0.101688 0.996460 0.69277737E+01 0.66526113E+02 1.728971 1.597728 -1.173391 2.322996 0.995683 3.710286 10.749944 0.461598 1.381795 -0.685863 -0.029823 0.036277 -0.003670 0.047105 -0.009239 -0.002964 -0.007518 -0.000954 -0.009205 -0.013251 0.001502 0.011750 1.815773 1.755602 -0.441440 0.024614 2.199507 -0.055208 1.492211 0.000043 41 H 3.312726 5.750574 2.909746 0.125837 1.011272 0.74347662E+01 0.72490005E+02 1.734139 1.649937 -1.087138 2.372295 0.996157 3.615121 10.470762 0.457506 1.373089 -0.688620 -0.026594 0.008277 0.021086 0.034934 -0.007210 -0.008264 -0.003604 0.002536 -0.003745 -0.012765 0.002665 0.010100 1.763914 1.957933 -0.131509 -0.370179 1.577367 0.019041 1.756441 0.000119 42 H 6.251756 3.458204 1.444447 0.131737 1.167382 0.88749937E+01 0.88063224E+02 1.730187 1.667949 -1.119975 2.355119 0.997306 3.314657 8.875236 0.525111 1.175516 -0.735287 0.020550 -0.030770 -0.003185 0.037138 -0.010591 -0.013566 0.007945 0.004097 -0.016938 -0.014970 -0.007325 0.022295 1.725749 1.625971 -0.329882 -0.016746 2.012219 -0.138621 1.539058 0.000111 43 H 6.608560 5.041577 18.804352 0.089850 1.203139 0.86942235E+01 0.87448637E+02 1.891425 1.738070 -1.136968 2.334296 0.995432 3.713464 10.642040 0.467357 1.302972 -0.703315 0.031735 -0.011174 -0.029561 0.044786 -0.011910 -0.007557 -0.003182 -0.004566 -0.014493 -0.015560 0.000693 0.014867 1.987019 2.193665 -0.011909 -0.700769 1.510087 -0.029143 2.257305 0.000308 44 H 1.858363 16.004019 4.663176 0.178952 0.960288 0.70614484E+01 0.66709105E+02 1.590847 1.540941 -0.711484 2.570492 0.999996 3.017472 8.092734 0.514169 1.260983 -0.716726 -0.010810 -0.009285 -0.007834 0.016262 0.003484 0.004912 0.002194 0.004305 -0.001017 -0.004299 -0.003502 0.007801 1.604967 1.468299 0.229894 0.098709 1.984988 0.182400 1.361614 0.000064 45 H 6.680034 0.501047 4.598726 0.166224 1.149147 0.88553251E+01 0.89681772E+02 1.871011 1.783514 -1.149777 2.356907 0.995786 3.511875 10.173904 0.448980 1.347037 -0.695913 0.011842 0.002014 -0.009141 0.015095 -0.005030 -0.004532 0.000349 0.012547 -0.004781 -0.007533 -0.002916 0.010449 1.898185 2.422325 -0.146007 -0.284899 1.674386 -0.067039 1.597843 0.000042 46 H 5.910086 0.340581 5.955975 0.165285 0.880795 0.65240995E+01 0.62338165E+02 1.658500 1.599643 -1.376930 2.241049 0.993988 3.753985 11.210594 0.435829 1.470811 -0.668507 -0.001258 0.002601 0.016557 0.016807 -0.004276 0.003553 0.001220 -0.000233 0.025113 -0.009133 -0.000168 0.009300 1.690980 1.448530 -0.072679 0.106923 1.470031 -0.187169 2.154377 0.000057 47 H -1.334606 13.759134 7.277208 0.092062 1.084142 0.76273102E+01 0.74081939E+02 1.752272 1.619337 -0.916155 2.438689 0.998503 3.521123 9.844174 0.489137 1.289242 -0.706751 0.033768 -0.011747 0.028678 0.045833 -0.008345 0.011227 -0.001433 -0.006334 -0.019535 -0.015666 0.000382 0.015283 1.825551 2.049147 -0.103041 0.577215 1.424527 -0.019219 2.002978 0.000177 48 H -1.838127 12.260906 5.618558 0.122588 1.378949 0.10765339E+02 0.11419396E+03 2.076620 1.946167 -1.311636 2.263947 0.993275 3.783772 11.126815 0.437650 1.319361 -0.701292 0.014159 -0.031368 0.002040 0.034476 -0.007361 0.010182 -0.001593 -0.017296 0.009408 -0.017121 0.003796 0.013325 2.107987 2.051553 -0.490303 -0.008274 2.511999 0.291336 1.760409 0.000204 49 H 4.529988 14.802162 4.361776 0.128150 1.146454 0.87388883E+01 0.87791148E+02 1.811932 1.731748 -1.248210 2.295659 0.995203 3.592073 10.204364 0.473769 1.286899 -0.707264 -0.025491 0.008279 -0.021426 0.034313 -0.010489 0.004556 -0.005617 0.002284 -0.001927 -0.010406 -0.003892 0.014299 1.825025 1.970173 -0.252784 0.375547 1.715216 0.025131 1.789686 0.000114 50 H 5.130054 16.205420 6.043173 0.080113 1.166553 0.83800256E+01 0.84260853E+02 1.903282 1.741822 -1.268255 2.259932 0.993878 3.982822 11.747805 0.448675 1.357667 -0.689971 -0.021669 0.035357 0.004615 0.041725 -0.008378 0.005710 0.004296 0.000696 -0.010595 -0.012319 0.002046 0.010273 2.010026 1.880021 -0.546690 -0.024830 2.576354 0.267039 1.573702 0.000193 51 H 3.078048 10.819987 0.669147 0.170008 0.889981 0.66054096E+01 0.63222414E+02 1.659991 1.601298 -1.432405 2.216732 0.994499 3.735322 11.113494 0.439601 1.455714 -0.671171 -0.001551 -0.016737 0.001040 0.016841 0.003282 0.002929 -0.000100 -0.008329 -0.013339 -0.006678 -0.000914 0.007592 1.698409 1.556340 0.201673 0.152832 1.993677 0.288460 1.545211 -0.000266 52 H 2.509595 12.090616 1.389475 0.174913 1.127916 0.87903228E+01 0.88547121E+02 1.832202 1.767696 -1.020350 2.423810 0.997558 3.360304 9.597630 0.456136 1.333035 -0.700196 -0.011057 0.004370 0.009699 0.015344 -0.002710 -0.002721 -0.000902 0.006699 -0.008262 -0.004851 -0.001424 0.006275 1.843593 2.207946 -0.254203 -0.256907 1.575130 0.170545 1.747702 0.000018 53 H 3.487196 12.249444 0.172500 0.175628 0.991269 0.73330943E+01 0.69656720E+02 1.599911 1.550126 -0.703614 2.566903 0.999996 3.019325 8.015960 0.524750 1.228792 -0.724227 0.006120 0.008294 -0.008484 0.013350 0.003883 -0.003942 -0.004730 -0.000377 -0.002450 -0.004991 -0.003407 0.008398 1.609640 1.380773 0.068708 -0.066280 1.488263 -0.338034 1.959884 0.000116 54 H 3.653290 0.905486 10.744261 0.101687 0.996460 0.69277888E+01 0.66526271E+02 1.728968 1.597728 -1.173369 2.323006 0.995684 3.710284 10.749927 0.461599 1.381792 -0.685864 0.029824 -0.036277 -0.003669 0.047106 -0.009239 0.002964 0.007518 -0.000954 -0.009205 -0.013252 0.001502 0.011750 1.815770 1.755600 -0.441434 -0.024612 2.199497 0.055208 1.492212 0.000042 55 H 4.100241 2.436462 12.387746 0.125841 1.011258 0.74346357E+01 0.72488430E+02 1.734126 1.649925 -1.087139 2.372299 0.996157 3.615087 10.470649 0.457506 1.373093 -0.688619 0.026594 -0.008277 0.021088 0.034935 -0.007210 0.008264 0.003604 0.002537 -0.003744 -0.012765 0.002665 0.010100 1.763901 1.957919 -0.131506 0.370177 1.577355 -0.019040 1.756429 0.000119 56 H 1.161211 4.728832 10.922447 0.131742 1.167356 0.88747274E+01 0.88059916E+02 1.730161 1.667924 -1.119962 2.355129 0.997306 3.314613 8.875083 0.525115 1.175516 -0.735287 -0.020550 0.030771 -0.003184 0.037139 -0.010591 0.013565 -0.007945 0.004097 -0.016939 -0.014970 -0.007326 0.022296 1.725724 1.625947 -0.329875 0.016745 2.012189 0.138618 1.539035 0.000107 57 H 0.804407 3.145459 9.326352 0.089851 1.203117 0.86940644E+01 0.87446832E+02 1.891421 1.738069 -1.136907 2.334324 0.995434 3.713451 10.642068 0.467350 1.302995 -0.703311 -0.031736 0.011176 -0.029561 0.044787 -0.011910 0.007558 0.003181 -0.004566 -0.014495 -0.015560 0.000692 0.014868 1.987012 2.193656 -0.011911 0.700759 1.510088 0.029141 2.257291 0.000306 58 H 2.035338 8.557091 14.141176 0.178952 0.960296 0.70615184E+01 0.66709931E+02 1.590855 1.540948 -0.711487 2.570490 0.999996 3.017483 8.092773 0.514168 1.260983 -0.716726 0.010810 0.009286 -0.007833 0.016261 0.003484 -0.004913 -0.002194 0.004304 -0.001018 -0.004300 -0.003502 0.007802 1.604975 1.468307 0.229895 -0.098709 1.984998 -0.182400 1.361619 0.000062 59 H 0.732933 7.685990 14.076726 0.166223 1.149148 0.88553343E+01 0.89681848E+02 1.871009 1.783512 -1.149781 2.356905 0.995786 3.511875 10.173888 0.448981 1.347033 -0.695914 -0.011843 -0.002013 -0.009140 0.015094 -0.005030 0.004532 -0.000349 0.012546 -0.004781 -0.007533 -0.002916 0.010449 1.898183 2.422325 -0.146007 0.284898 1.674384 0.067038 1.597841 0.000041 60 H 1.502881 7.846456 15.433975 0.165287 0.880785 0.65240067E+01 0.62337096E+02 1.658492 1.599636 -1.376943 2.241047 0.993988 3.753966 11.210544 0.435828 1.470819 -0.668505 0.001256 -0.002601 0.016558 0.016808 -0.004276 -0.003554 -0.001220 -0.000234 0.025114 -0.009133 -0.000168 0.009301 1.690972 1.448526 -0.072678 -0.106921 1.470024 0.187167 2.154365 0.000058 61 C -0.244069 5.791673 2.807004 0.091580 26.577152 0.32976489E+03 0.72586685E+04 7.835039 6.103936 0.198326 2.078404 0.999811 25.987538 73.060714 0.656760 0.423689 -1.056173 -0.030743 0.036672 0.013665 0.049767 0.005805 0.002889 0.037264 0.027121 -0.006090 -0.045026 0.012656 0.032370 9.038670 7.567997 -0.556867 -2.691399 9.728631 -3.645735 9.819383 0.004889 62 C -0.536204 4.880456 3.805796 -0.199305 35.118660 0.46235981E+03 0.11110378E+05 9.461177 7.259345 -0.036715 1.957121 0.998653 30.784670 91.386464 0.596364 0.427411 -1.050468 -0.008850 0.002536 -0.004771 0.010369 -0.005907 0.006424 0.022316 -0.028964 -0.029124 -0.026163 -0.005390 0.031553 10.976424 9.140678 -0.150121 -3.639339 11.301095 -5.128875 12.487500 -0.000108 63 C 7.644791 5.192219 4.729901 0.114204 38.454920 0.40421341E+03 0.93539333E+04 10.241160 6.873786 -0.235516 1.942201 0.999339 26.633811 76.560913 0.603823 0.438341 -1.048128 -0.007942 0.006458 -0.002672 0.010579 0.014716 0.003900 0.014287 0.022014 -0.002301 -0.023845 0.000475 0.023370 13.801055 8.920226 0.493248 -3.884721 15.596475 -9.198274 16.886464 0.004547 64 C 6.986472 6.377374 4.546407 -0.169921 33.309795 0.43003960E+03 0.10145166E+05 9.208498 7.029567 -0.058142 1.964869 0.998368 29.723718 87.342658 0.602526 0.430903 -1.048648 0.006678 -0.010018 0.000193 0.012041 0.012381 0.008965 0.022001 0.024278 0.024880 -0.030291 0.000029 0.030262 11.090245 7.766316 -1.104101 -1.792411 14.265625 -6.141232 11.238795 -0.000264 65 C 7.351033 7.216218 3.525058 0.094372 26.861989 0.33537503E+03 0.74560024E+04 8.062472 6.266677 -0.005921 2.018898 0.998675 26.430336 76.088713 0.627416 0.439112 -1.040787 0.038980 -0.024199 -0.021662 0.050737 0.006196 0.035229 0.022278 0.016000 -0.042828 -0.043595 -0.002020 0.045615 9.437496 7.907423 -0.875057 -2.494918 11.021980 -3.847060 9.383087 0.005194 66 C 7.308395 4.307691 5.853234 0.097947 44.548488 0.45565349E+03 0.10853444E+05 11.290891 7.285646 -0.324756 1.888787 0.998878 28.126208 81.746259 0.588628 0.436850 -1.050125 -0.039708 0.021022 0.006895 0.045455 0.019626 0.019824 0.012033 -0.042135 0.033407 -0.038796 0.001205 0.037591 16.010657 9.707875 2.126635 -4.326036 16.771689 -12.498271 21.552406 0.002121 67 C 7.259298 2.662588 7.619175 -0.243868 48.680997 0.59795321E+03 0.15117675E+05 11.485920 8.100830 0.072612 1.991171 0.999350 31.121281 90.682118 0.588661 0.411550 -1.074834 0.030040 -0.015570 -0.020004 0.039306 0.025046 -0.046500 0.000835 0.043647 0.053773 -0.050991 -0.013969 0.064960 14.832561 12.002359 -5.460708 2.378195 17.476147 -9.196913 15.019177 0.001480 68 C 6.199576 3.521736 7.598323 0.309658 31.580225 0.35538883E+03 0.79815408E+04 9.073977 6.530709 -0.232347 1.951361 0.999306 25.026902 71.395228 0.606003 0.450037 -1.038913 -0.060671 0.028310 0.016351 0.068919 0.027222 -0.014657 0.011544 0.001081 0.036797 -0.039932 0.017446 0.022486 11.245906 11.989374 -0.755042 -4.287925 9.015079 -4.295716 12.733266 0.003139 69 C 7.590374 1.557502 8.540247 0.614121 23.626101 0.24434891E+03 0.50581941E+04 7.656199 5.592260 0.055968 2.075641 0.999691 22.608877 64.427941 0.616489 0.479950 -1.009990 0.008039 -0.034529 0.023693 0.042641 0.029367 0.028833 0.057101 -0.016128 0.003530 -0.052881 -0.027624 0.080506 9.280127 9.328621 -2.151402 -0.466454 9.137835 -3.791915 9.373924 0.017008 70 C 5.033602 3.530905 8.534181 -0.539562 29.051961 0.45284713E+03 0.10809543E+05 8.098995 6.903853 -0.146608 1.914502 0.996299 32.993202 97.151195 0.650111 0.394696 -1.073161 0.044343 0.005553 -0.039378 0.059563 0.002961 -0.015042 0.012424 0.020886 -0.044842 -0.027369 0.003477 0.023892 8.944141 10.474422 0.323416 -3.008750 6.454735 -0.563875 9.903266 -0.000060 71 C 1.378743 9.866525 17.644624 0.103260 26.672549 0.34458350E+03 0.77013448E+04 8.024468 6.378894 0.025219 2.037435 0.998132 26.142823 75.095564 0.618880 0.442820 -1.040143 -0.031253 0.027753 0.022103 0.047281 0.000570 0.024068 0.022983 0.026118 -0.034396 -0.038308 0.002532 0.035777 9.273496 8.105740 -1.087033 -2.255695 10.061176 -2.825611 9.653574 0.005366 72 C 1.652077 10.784128 16.650761 -0.186213 34.497264 0.46246592E+03 0.11082983E+05 9.335268 7.253099 0.043933 1.992665 0.998231 30.044083 88.269625 0.599143 0.426578 -1.053881 -0.002856 -0.004346 0.009827 0.011118 -0.003526 -0.002597 0.014066 0.032786 0.016455 -0.025635 0.008885 0.016750 11.035699 8.554579 -2.012850 -1.222343 13.580808 -5.109961 10.971710 -0.000674 73 C 0.901386 11.946687 16.552379 0.104389 38.961091 0.41888179E+03 0.97619025E+04 10.283137 6.967203 -0.135033 1.968286 0.999360 26.811711 76.874050 0.604792 0.434567 -1.052359 -0.012045 0.001028 0.005464 0.013266 -0.003805 0.008814 0.004248 -0.000591 -0.011374 -0.012508 0.004320 0.008188 13.876924 8.342898 -0.894654 -1.958623 17.008916 -9.571976 16.278959 0.004369 74 C -0.085095 12.140720 17.517050 -0.169234 31.527409 0.43027748E+03 0.10119843E+05 8.791346 6.993613 0.050138 1.996019 0.999101 29.538158 85.766547 0.610935 0.426271 -1.054845 0.005684 0.000291 -0.006674 0.008771 -0.001121 0.006184 0.023327 -0.002318 -0.031271 -0.027843 0.004700 0.023143 10.139283 7.552310 0.174868 -2.975877 10.290334 -4.920378 12.575203 -0.000751 75 C -0.292621 11.181527 18.473949 0.090033 25.773796 0.33213729E+03 0.73444886E+04 7.753497 6.179579 0.201761 2.084333 0.999526 26.186803 74.466237 0.642437 0.431153 -1.048639 0.032243 -0.034185 -0.006881 0.047493 0.001899 0.009852 0.031232 0.034952 -0.007794 -0.041722 0.011859 0.029863 8.885002 7.441197 -0.430130 -2.624384 8.886709 -3.445942 10.327099 0.005186 76 C 1.101037 12.959588 15.497288 0.094515 45.561611 0.46396569E+03 0.11098001E+05 11.475216 7.356863 -0.329424 1.886245 0.998695 28.267227 82.244365 0.585351 0.437452 -1.050094 -0.038389 0.021537 0.005661 0.044380 0.022448 0.005948 0.014372 -0.028056 0.051105 -0.035054 0.002077 0.032977 16.419615 8.501726 0.182375 -1.523596 21.085142 -13.814164 19.671976 0.001136 77 C 1.814665 14.359407 13.657040 -0.209627 48.089268 0.59056119E+03 0.14922440E+05 11.572240 8.159561 -0.081001 1.953159 0.998407 30.873058 90.686088 0.573365 0.422766 -1.064914 0.030839 -0.030772 -0.008615 0.044409 -0.022910 0.029553 -0.010873 -0.058546 -0.050202 -0.049567 -0.002433 0.052000 14.907590 15.047767 2.721404 -8.183256 12.027278 -7.114724 17.647724 0.000161 78 C 0.660926 14.755496 14.277659 0.302279 31.704628 0.35558681E+03 0.79940285E+04 9.137749 6.542368 -0.297401 1.931423 0.999145 25.133758 71.939642 0.603574 0.451394 -1.037232 -0.057166 0.039192 0.017935 0.071593 -0.001258 0.027167 0.002348 -0.048568 -0.004373 -0.041917 0.016638 0.025279 11.457306 9.994141 -3.539576 -0.744460 14.490854 -5.493517 9.886924 0.002172 79 C 2.558361 14.979166 12.522334 0.597399 23.246633 0.24912345E+03 0.51759100E+04 7.578256 5.623464 -0.085404 2.026112 0.999342 22.760697 64.728462 0.619312 0.476019 -1.013266 0.015032 0.011184 -0.023752 0.030253 0.033261 0.040234 0.059370 -0.017438 0.022291 -0.054176 -0.037456 0.091632 9.161592 10.252493 0.711970 -3.889321 7.711250 -3.348615 9.521034 0.009670 80 C -0.160056 15.959154 13.952943 -0.537736 30.123367 0.46045355E+03 0.11039279E+05 8.316196 6.961069 -0.111335 1.922770 0.996825 33.139776 97.863047 0.647372 0.394637 -1.072977 0.039432 -0.043307 0.024764 0.063589 -0.028069 0.004595 -0.000022 0.002328 0.012066 -0.030397 0.003819 0.026578 9.375889 9.163812 -3.118550 0.816220 11.838164 -1.762214 7.125691 0.000263 81 C 7.657036 2.395363 12.285004 0.091575 26.577350 0.32976779E+03 0.72587490E+04 7.835071 6.103958 0.198329 2.078401 0.999811 25.987710 73.061303 0.656760 0.423688 -1.056173 0.030741 -0.036675 0.013669 0.049769 0.005803 -0.002885 -0.037266 0.027121 -0.006094 -0.045028 0.012659 0.032369 9.038708 7.568029 -0.556865 2.691413 9.728676 3.645755 9.819417 0.004887 82 C 7.949171 3.306580 13.283796 -0.199305 35.118619 0.46235869E+03 0.11110344E+05 9.461170 7.259337 -0.036727 1.957118 0.998653 30.784633 91.386327 0.596364 0.427411 -1.050468 0.008847 -0.002536 -0.004767 0.010364 -0.005905 -0.006425 -0.022316 -0.028966 -0.029125 -0.026163 -0.005390 0.031553 10.976418 9.140662 -0.150111 3.639335 11.301104 5.128887 12.487489 -0.000107 83 C -0.231824 2.994818 14.207901 0.114213 38.454695 0.40421033E+03 0.93538430E+04 10.241122 6.873761 -0.235520 1.942201 0.999339 26.633693 76.560469 0.603824 0.438342 -1.048128 0.007940 -0.006459 -0.002669 0.010578 0.014717 -0.003903 -0.014292 0.022017 -0.002308 -0.023849 0.000473 0.023375 13.801000 8.920192 0.493259 3.884710 15.596415 9.198239 16.886394 0.004547 84 C 0.426495 1.809663 14.024407 -0.169920 33.309632 0.43003707E+03 0.10145087E+05 9.208458 7.029539 -0.058138 1.964872 0.998368 29.723613 87.342133 0.602528 0.430903 -1.048649 -0.006681 0.010016 0.000198 0.012041 0.012384 -0.008966 -0.022003 0.024276 0.024882 -0.030292 0.000027 0.030265 11.090194 7.766280 -1.104091 1.792402 14.265561 6.141201 11.238742 -0.000261 85 C 0.061934 0.970819 13.003058 0.094367 26.862118 0.33537718E+03 0.74560606E+04 8.062484 6.266687 -0.005899 2.018902 0.998675 26.430459 76.089069 0.627417 0.439110 -1.040788 -0.038985 0.024198 -0.021657 0.050739 0.006194 -0.035228 -0.022280 0.015999 -0.042834 -0.043597 -0.002016 0.045613 9.437508 7.907443 -0.875064 2.494920 11.021990 3.847056 9.383091 0.005193 86 C 0.104572 3.879345 15.331234 0.097933 44.548835 0.45565765E+03 0.10853561E+05 11.290913 7.285656 -0.324739 1.888789 0.998878 28.126366 81.746624 0.588630 0.436848 -1.050127 0.039707 -0.021022 0.006898 0.045455 0.019627 -0.019822 -0.012029 -0.042137 0.033412 -0.038797 0.001210 0.037587 16.010681 9.707896 2.126640 4.326041 16.771728 12.498291 21.552420 0.002123 87 C 0.153669 5.524448 17.097175 -0.243848 48.680233 0.59794224E+03 0.15117330E+05 11.485824 8.100769 0.072610 1.991173 0.999350 31.120955 90.680999 0.588662 0.411552 -1.074833 -0.030041 0.015572 -0.019999 0.039306 0.025053 0.046497 -0.000840 0.043647 0.053775 -0.050998 -0.013959 0.064957 14.832419 12.002336 -5.460749 -2.378200 17.476007 9.196751 15.018913 0.001480 88 C 1.213391 4.665301 17.076323 0.309651 31.580312 0.35538965E+03 0.79815630E+04 9.073990 6.530715 -0.232343 1.951363 0.999306 25.026931 71.395301 0.606003 0.450037 -1.038913 0.060671 -0.028311 0.016352 0.068920 0.027222 0.014657 -0.011542 0.001079 0.036797 -0.039931 0.017445 0.022486 11.245923 11.989423 -0.755072 4.287928 9.015090 4.295697 12.733256 0.003142 89 C -0.177407 6.629535 18.018247 0.614098 23.626090 0.24434894E+03 0.50581904E+04 7.656134 5.592213 0.056057 2.075667 0.999692 22.608985 64.428035 0.616500 0.479941 -1.009995 -0.008031 0.034522 0.023697 0.042636 0.029369 -0.028839 -0.057098 -0.016131 0.003531 -0.052877 -0.027631 0.080508 9.280045 9.328559 -2.151362 0.466516 9.137728 3.791829 9.373847 0.017014 90 C 2.379365 4.656131 18.012181 -0.539562 29.052002 0.45284759E+03 0.10809559E+05 8.099005 6.903858 -0.146625 1.914496 0.996299 32.993247 97.151396 0.650111 0.394696 -1.073160 -0.044343 -0.005552 -0.039377 0.059563 0.002960 0.015043 -0.012424 0.020891 -0.044838 -0.027369 0.003476 0.023894 8.944155 10.474451 0.323401 3.008740 6.454736 0.563852 9.903279 -0.000054 91 C 2.514958 14.694584 8.166624 0.103257 26.672804 0.34458711E+03 0.77014479E+04 8.024519 6.378925 0.025216 2.037431 0.998133 26.143018 75.096306 0.618879 0.442820 -1.040143 0.031254 -0.027754 0.022104 0.047283 0.000566 -0.024066 -0.022984 0.026113 -0.034393 -0.038309 0.002537 0.035772 9.273562 8.105764 -1.087046 2.255705 10.061266 2.825650 9.653657 0.005364 92 C 2.241624 13.776981 7.172761 -0.186214 34.497353 0.46246661E+03 0.11083005E+05 9.335291 7.253109 0.043921 1.992661 0.998231 30.044120 88.269819 0.599142 0.426579 -1.053881 0.002857 0.004345 0.009825 0.011116 -0.003525 0.002598 -0.014066 0.032784 0.016462 -0.025634 0.008885 0.016749 11.035741 8.554574 -2.012847 1.222343 13.580878 5.110011 10.971770 -0.000675 93 C 2.992315 12.614422 7.074379 0.104396 38.961034 0.41888001E+03 0.97618544E+04 10.283146 6.967200 -0.135045 1.968283 0.999360 26.811653 76.873950 0.604791 0.434568 -1.052358 0.012045 -0.001028 0.005464 0.013266 -0.003805 -0.008815 -0.004252 -0.000589 -0.011373 -0.012511 0.004321 0.008189 13.876959 8.342890 -0.894652 1.958617 17.008970 9.572031 16.279018 0.004367 94 C 3.978796 12.420389 8.039050 -0.169232 31.527292 0.43027527E+03 0.10119776E+05 8.791323 6.993593 0.050137 1.996021 0.999101 29.538064 85.766160 0.610936 0.426271 -1.054846 -0.005686 -0.000293 -0.006673 0.008772 -0.001121 -0.006185 -0.023328 -0.002320 -0.031264 -0.027843 0.004698 0.023146 10.139263 7.552282 0.174865 2.975863 10.290319 4.920384 12.575189 -0.000758 95 C 4.186322 13.379583 8.995949 0.090030 25.773968 0.33213988E+03 0.73445611E+04 7.753528 6.179600 0.201751 2.084327 0.999526 26.186950 74.466763 0.642437 0.431153 -1.048639 -0.032249 0.034181 -0.006878 0.047494 0.001895 -0.009851 -0.031234 0.034951 -0.007787 -0.041724 0.011864 0.029860 8.885043 7.441225 -0.430139 2.624391 8.886755 3.445970 10.327149 0.005182 96 C 2.792664 11.601522 6.019288 0.094505 45.561938 0.46396894E+03 0.11098098E+05 11.475260 7.356881 -0.329416 1.886246 0.998695 28.267368 82.244844 0.585351 0.437451 -1.050095 0.038389 -0.021538 0.005659 0.044380 0.022447 -0.005946 -0.014370 -0.028059 0.051109 -0.035055 0.002080 0.032975 16.419698 8.501754 0.182373 1.523597 21.085252 13.814250 19.672087 0.001135 97 C 2.079036 10.201702 4.179040 -0.209614 48.088878 0.59055466E+03 0.14922238E+05 11.572201 8.159529 -0.081008 1.953159 0.998407 30.872862 90.685481 0.573365 0.422767 -1.064913 -0.030838 0.030772 -0.008617 0.044409 -0.022908 -0.029557 0.010869 -0.058547 -0.050200 -0.049571 -0.002426 0.051998 14.907548 15.047748 2.721404 8.183259 12.027216 7.114685 17.647682 0.000159 98 C 3.232775 9.805614 4.799659 0.302278 31.704698 0.35558731E+03 0.79940456E+04 9.137776 6.542382 -0.297412 1.931420 0.999145 25.133783 71.939829 0.603572 0.451395 -1.037230 0.057167 -0.039192 0.017934 0.071593 -0.001257 -0.027167 -0.002347 -0.048568 -0.004370 -0.041917 0.016639 0.025278 11.457347 9.994179 -3.539593 0.744468 14.490909 5.493532 9.886953 0.002170 99 C 1.335340 9.581944 3.044334 0.597394 23.246729 0.24912448E+03 0.51759365E+04 7.578274 5.623473 -0.085404 2.026112 0.999342 22.760745 64.728618 0.619312 0.476019 -1.013267 -0.015031 -0.011183 -0.023754 0.030253 0.033264 -0.040231 -0.059368 -0.017436 0.022300 -0.054172 -0.037460 0.091632 9.161623 10.252534 0.711981 3.889349 7.711264 3.348624 9.521071 0.009671 100 C 4.053757 8.601956 4.474943 -0.537735 30.123340 0.46045272E+03 0.11039255E+05 8.316189 6.961059 -0.111341 1.922769 0.996825 33.139738 97.862948 0.647373 0.394636 -1.072978 -0.039430 0.043306 0.024761 0.063587 -0.028071 -0.004597 0.000024 0.002326 0.012056 -0.030397 0.003815 0.026582 9.375886 9.163817 -3.118548 -0.816213 11.838170 1.762205 7.125670 0.000261 101 C 5.897403 10.582400 16.148996 0.091569 26.577538 0.32977054E+03 0.72588216E+04 7.835098 6.103977 0.198345 2.078406 0.999811 25.987776 73.061455 0.656760 0.423687 -1.056174 0.030738 -0.036673 -0.013664 0.049764 0.005809 0.002883 0.037257 0.027115 -0.006090 -0.045017 0.012654 0.032363 9.038743 7.568056 -0.556867 -2.691429 9.728712 -3.645770 9.819460 0.004894 102 C 6.189538 11.493617 15.150204 -0.199310 35.119177 0.46236809E+03 0.11110627E+05 9.461261 7.259407 -0.036721 1.957113 0.998653 30.785023 91.387738 0.596362 0.427411 -1.050469 0.008851 -0.002536 0.004771 0.010370 -0.005911 0.006422 0.022316 -0.028966 -0.029126 -0.026164 -0.005390 0.031554 10.976522 9.140760 -0.150105 -3.639386 11.301183 -5.128930 12.487623 -0.000112 103 C -1.991457 11.181854 14.226099 0.114197 38.455237 0.40421709E+03 0.93540370E+04 10.241189 6.873799 -0.235517 1.942198 0.999339 26.633985 76.561418 0.603825 0.438339 -1.048130 0.007942 -0.006459 0.002672 0.010579 0.014714 0.003897 0.014284 0.022012 -0.002299 -0.023842 0.000477 0.023365 13.801097 8.920246 0.493240 -3.884718 15.596550 -9.198310 16.886495 0.004555 104 C -1.333138 9.996699 14.409593 -0.169924 33.310219 0.43004610E+03 0.10145357E+05 9.208559 7.029609 -0.058135 1.964865 0.998369 29.724031 87.343717 0.602525 0.430902 -1.048649 -0.006678 0.010019 -0.000192 0.012042 0.012378 0.008963 0.022001 0.024281 0.024881 -0.030291 0.000032 0.030259 11.090325 7.766363 -1.104125 -1.792405 14.265759 -6.141281 11.238853 -0.000264 105 C -1.697699 9.157855 15.430942 0.094363 26.862255 0.33537900E+03 0.74561088E+04 8.062507 6.266701 -0.005883 2.018907 0.998675 26.430472 76.089059 0.627417 0.439110 -1.040789 -0.038980 0.024194 0.021662 0.050734 0.006199 0.035225 0.022269 0.015994 -0.042830 -0.043586 -0.002022 0.045608 9.437542 7.907458 -0.875064 -2.494930 11.022041 -3.847082 9.383126 0.005203 106 C -1.655061 12.066382 13.102766 0.097955 44.548449 0.45565212E+03 0.10853403E+05 11.290889 7.285637 -0.324766 1.888784 0.998878 28.126156 81.746077 0.588628 0.436851 -1.050125 0.039706 -0.021021 -0.006896 0.045454 0.019626 0.019825 0.012034 -0.042135 0.033405 -0.038795 0.001204 0.037592 16.010661 9.707863 2.126621 -4.326009 16.771743 -12.498293 21.552378 0.002120 107 C -1.605964 13.711485 11.336825 -0.243877 48.681716 0.59796265E+03 0.15117976E+05 11.486029 8.100891 0.072592 1.991160 0.999350 31.121567 90.683189 0.588659 0.411550 -1.074834 -0.030041 0.015568 0.020006 0.039307 0.025044 -0.046499 0.000833 0.043645 0.053772 -0.050987 -0.013971 0.064958 14.832711 12.002546 -5.460873 2.378267 17.476407 -9.196969 15.019181 0.001480 108 C -0.546242 12.852337 11.357677 0.309658 31.580316 0.35538946E+03 0.79815569E+04 9.073983 6.530707 -0.232357 1.951357 0.999306 25.026938 71.395288 0.606005 0.450036 -1.038914 0.060670 -0.028312 -0.016350 0.068918 0.027222 -0.014658 0.011547 0.001083 0.036794 -0.039933 0.017448 0.022486 11.245915 11.989413 -0.755064 -4.287921 9.015099 -4.295702 12.733232 0.003137 109 C -1.937040 14.816571 10.415753 0.614107 23.626117 0.24434884E+03 0.50581913E+04 7.656197 5.592250 0.056065 2.075675 0.999692 22.608851 64.427814 0.616491 0.479948 -1.009991 -0.008048 0.034530 -0.023693 0.042643 0.029364 0.028838 0.057093 -0.016135 0.003540 -0.052871 -0.027630 0.080501 9.280142 9.328562 -2.151372 -0.466481 9.137910 -3.791980 9.373956 0.017011 110 C 0.619732 12.843168 10.421819 -0.539564 29.052034 0.45284791E+03 0.10809565E+05 8.099005 6.903857 -0.146613 1.914499 0.996299 32.993247 97.151295 0.650111 0.394696 -1.073161 -0.044341 -0.005556 0.039378 0.059562 0.002962 -0.015044 0.012426 0.020887 -0.044843 -0.027373 0.003479 0.023894 8.944156 10.474458 0.323417 -3.008763 6.454749 -0.563865 9.903262 -0.000064 111 C 4.274591 6.507548 1.311376 0.103248 26.672786 0.34458730E+03 0.77014404E+04 8.024472 6.378897 0.025295 2.037457 0.998133 26.142899 75.095493 0.618885 0.442816 -1.040147 0.031248 -0.027749 -0.022105 0.047277 0.000570 0.024066 0.022977 0.026110 -0.034388 -0.038300 0.002529 0.035771 9.273501 8.105739 -1.087037 -2.255690 10.061184 -2.825621 9.653580 0.005371 112 C 4.001257 5.589945 2.305239 -0.186219 34.497732 0.46247349E+03 0.11083211E+05 9.335346 7.253156 0.043941 1.992662 0.998231 30.044396 88.270781 0.599141 0.426578 -1.053881 0.002856 0.004345 -0.009828 0.011118 -0.003529 -0.002600 0.014066 0.032786 0.016456 -0.025635 0.008881 0.016754 11.035795 8.554644 -2.012892 -1.222323 13.580949 -5.110020 10.971792 -0.000676 113 C 4.751948 4.427386 2.403621 0.104384 38.961508 0.41888630E+03 0.97620342E+04 10.283193 6.967230 -0.135034 1.968282 0.999360 26.811914 76.874738 0.604793 0.434566 -1.052360 0.012044 -0.001028 -0.005465 0.013266 -0.003807 0.008811 0.004245 -0.000592 -0.011370 -0.012504 0.004319 0.008185 13.877005 8.342937 -0.894676 -1.958617 17.009021 -9.572044 16.279058 0.004376 114 C 5.738429 4.233353 1.438950 -0.169238 31.527733 0.43028304E+03 0.10120002E+05 8.791380 6.993640 0.050149 1.996017 0.999101 29.538415 85.767298 0.610937 0.426269 -1.054847 -0.005685 -0.000291 0.006673 0.008772 -0.001123 0.006182 0.023328 -0.002319 -0.031273 -0.027844 0.004700 0.023144 10.139320 7.552343 0.174877 -2.975900 10.290351 -4.920392 12.575268 -0.000750 115 C 5.945955 5.192546 0.482051 0.090023 25.774007 0.33214059E+03 0.73445728E+04 7.753513 6.179592 0.201798 2.084342 0.999526 26.186894 74.466321 0.642440 0.431151 -1.048641 -0.032242 0.034183 0.006876 0.047490 0.001902 0.009850 0.031223 0.034945 -0.007784 -0.041711 0.011854 0.029857 8.885021 7.441207 -0.430129 -2.624388 8.886729 -3.445956 10.327127 0.005192 116 C 4.552297 3.414485 3.458712 0.094517 45.561963 0.46396863E+03 0.11098092E+05 11.475272 7.356884 -0.329427 1.886242 0.998695 28.267373 82.244946 0.585350 0.437452 -1.050094 0.038388 -0.021538 -0.005659 0.044379 0.022447 0.005947 0.014372 -0.028057 0.051106 -0.035053 0.002077 0.032976 16.419706 8.501749 0.182348 -1.523574 21.085274 -13.814261 19.672097 0.001138 117 C 3.838669 2.014666 5.298960 -0.209623 48.089721 0.59056947E+03 0.14922711E+05 11.572313 8.159618 -0.081013 1.953150 0.998407 30.873363 90.687371 0.573363 0.422766 -1.064913 -0.030838 0.030774 0.008613 0.044410 -0.022909 0.029556 -0.010871 -0.058547 -0.050202 -0.049570 -0.002430 0.051999 14.907646 15.047772 2.721338 -8.183242 12.027327 -7.114737 17.647840 0.000165 118 C 4.992408 1.618577 4.678341 0.302277 31.704983 0.35559072E+03 0.79941425E+04 9.137820 6.542404 -0.297411 1.931417 0.999145 25.133966 71.940473 0.603572 0.451394 -1.037231 0.057167 -0.039193 -0.017935 0.071595 -0.001260 0.027166 0.002345 -0.048570 -0.004375 -0.041917 0.016638 0.025279 11.457407 9.994199 -3.539647 -0.744437 14.491025 -5.493574 9.886997 0.002173 119 C 3.094973 1.394907 6.433666 0.597396 23.247266 0.24913207E+03 0.51761407E+04 7.578419 5.623586 -0.085431 2.026096 0.999343 22.761163 64.730383 0.619300 0.476023 -1.013263 -0.015033 -0.011190 0.023753 0.030256 0.033270 0.040226 0.059363 -0.017434 0.022296 -0.054164 -0.037463 0.091627 9.161759 10.252625 0.711873 -3.889324 7.711409 -3.348654 9.521245 0.009669 120 C 5.813390 0.414919 5.003057 -0.537738 30.123765 0.46046039E+03 0.11039492E+05 8.316290 6.961135 -0.111359 1.922759 0.996825 33.140081 97.864422 0.647366 0.394638 -1.072975 -0.039432 0.043308 -0.024763 0.063590 -0.028069 0.004596 -0.000022 0.002326 0.012063 -0.030397 0.003818 0.026579 9.376012 9.163900 -3.118627 0.816240 11.838375 -1.762250 7.125761 0.000265 121 C -2.003702 13.978710 6.670996 0.091572 26.577216 0.32976680E+03 0.72587014E+04 7.834934 6.103866 0.198267 2.078376 0.999811 25.987709 73.060506 0.656780 0.423676 -1.056184 -0.030740 0.036673 -0.013669 0.049766 0.005801 -0.002882 -0.037260 0.027120 -0.006086 -0.045021 0.012659 0.032362 9.038533 7.567958 -0.556861 2.691392 9.728376 3.645626 9.819266 0.004883 122 C -2.295837 13.067493 5.672204 -0.199308 35.119044 0.46236691E+03 0.11110593E+05 9.461247 7.259408 -0.036729 1.957113 0.998653 30.784946 91.387513 0.596360 0.427412 -1.050468 -0.008849 0.002536 0.004768 0.010367 -0.005909 -0.006423 -0.022316 -0.028967 -0.029129 -0.026164 -0.005391 0.031554 10.976492 9.140765 -0.150114 3.639385 11.301103 5.128888 12.487607 -0.000111 123 C 5.885158 13.379255 4.748099 0.114211 38.455012 0.40421428E+03 0.93539607E+04 10.241173 6.873793 -0.235526 1.942196 0.999339 26.633884 76.561217 0.603823 0.438341 -1.048128 -0.007941 0.006459 0.002671 0.010579 0.014715 -0.003900 -0.014289 0.022015 -0.002304 -0.023846 0.000475 0.023370 13.801054 8.920237 0.493221 3.884708 15.596468 9.198255 16.886458 0.004544 124 C 5.226839 14.564410 4.931593 -0.169923 33.310047 0.43004443E+03 0.10145309E+05 9.208534 7.029599 -0.058136 1.964867 0.998368 29.723951 87.343485 0.602525 0.430903 -1.048648 0.006679 -0.010019 -0.000196 0.012042 0.012381 -0.008964 -0.022002 0.024279 0.024879 -0.030292 0.000031 0.030261 11.090276 7.766342 -1.104150 1.792387 14.265676 6.141224 11.238811 -0.000258 125 C 5.591400 15.403254 5.952942 0.094370 26.862307 0.33538053E+03 0.74561496E+04 8.062501 6.266706 -0.005898 2.018898 0.998676 26.430567 76.089314 0.627418 0.439109 -1.040790 0.038983 -0.024196 0.021658 0.050736 0.006194 -0.035227 -0.022274 0.015991 -0.042835 -0.043593 -0.002015 0.045608 9.437514 7.907436 -0.875114 2.494890 11.022002 3.847017 9.383104 0.005193 126 C 5.548762 12.494728 3.624766 0.097939 44.548892 0.45565789E+03 0.10853572E+05 11.290935 7.285667 -0.324747 1.888787 0.998878 28.126386 81.746810 0.588628 0.436849 -1.050126 -0.039707 0.021020 -0.006898 0.045454 0.019626 -0.019822 -0.012029 -0.042137 0.033411 -0.038797 0.001210 0.037587 16.010706 9.707902 2.126623 4.326026 16.771756 12.498314 21.552459 0.002122 127 C 5.499665 10.849625 1.858825 -0.243855 48.680814 0.59795063E+03 0.15117595E+05 11.485901 8.100814 0.072609 1.991169 0.999350 31.121214 90.681900 0.588661 0.411551 -1.074834 0.030040 -0.015569 0.020002 0.039305 0.025052 0.046496 -0.000842 0.043644 0.053775 -0.050997 -0.013958 0.064955 14.832522 12.002450 -5.460826 -2.378244 17.476126 9.196806 15.018990 0.001477 128 C 4.439943 11.708772 1.879677 0.309652 31.580410 0.35539062E+03 0.79815906E+04 9.074005 6.530720 -0.232359 1.951357 0.999306 25.026988 71.395499 0.606003 0.450036 -1.038914 -0.060670 0.028312 -0.016352 0.068919 0.027222 0.014657 -0.011544 0.001081 0.036797 -0.039932 0.017446 0.022486 11.245941 11.989460 -0.755072 4.287939 9.015097 4.295699 12.733266 0.003140 129 C 5.830741 9.744538 0.937753 0.614108 23.625971 0.24434726E+03 0.50581490E+04 7.656127 5.592207 0.055999 2.075651 0.999691 22.608889 64.427810 0.616498 0.479944 -1.009993 0.008048 -0.034533 -0.023695 0.042646 0.029366 -0.028845 -0.057091 -0.016150 0.003539 -0.052866 -0.027641 0.080507 9.280037 9.328545 -2.151353 0.466517 9.137718 3.791831 9.373848 0.017011 130 C 3.273969 11.717942 0.943819 -0.539562 29.052064 0.45284854E+03 0.10809588E+05 8.099020 6.903868 -0.146628 1.914494 0.996299 32.993297 97.151609 0.650110 0.394696 -1.073160 0.044343 0.005554 0.039376 0.059562 0.002962 0.015044 -0.012425 0.020892 -0.044837 -0.027371 0.003476 0.023895 8.944174 10.474486 0.323411 3.008759 6.454748 0.563862 9.903287 -0.000058 131 C 3.138376 1.679489 10.789376 0.103254 26.673011 0.34459012E+03 0.77015300E+04 8.024575 6.378968 0.025229 2.037436 0.998132 26.143049 75.096404 0.618875 0.442822 -1.040142 -0.031253 0.027754 -0.022106 0.047283 0.000566 -0.024065 -0.022981 0.026113 -0.034394 -0.038305 0.002536 0.035770 9.273641 8.105856 -1.086974 2.255772 10.061296 2.825726 9.653769 0.005369 132 C 3.411710 2.597092 11.783239 -0.186212 34.497450 0.46246755E+03 0.11083032E+05 9.335298 7.253111 0.043925 1.992662 0.998231 30.044150 88.269878 0.599143 0.426578 -1.053881 -0.002857 -0.004345 -0.009825 0.011116 -0.003527 0.002600 -0.014065 0.032785 0.016464 -0.025634 0.008882 0.016752 11.035754 8.554590 -2.012835 1.222340 13.580899 5.110034 10.971773 -0.000675 133 C 2.661019 3.759651 11.881621 0.104398 38.961274 0.41888211E+03 0.97619156E+04 10.283179 6.967213 -0.135051 1.968280 0.999360 26.811746 76.874263 0.604791 0.434568 -1.052358 -0.012046 0.001027 -0.005464 0.013267 -0.003806 -0.008814 -0.004251 -0.000588 -0.011373 -0.012510 0.004321 0.008189 13.877016 8.342912 -0.894630 1.958629 17.009057 9.572096 16.279080 0.004373 134 C 1.674538 3.953684 10.916950 -0.169232 31.527502 0.43027819E+03 0.10119859E+05 8.791347 6.993607 0.050143 1.996020 0.999101 29.538187 85.766504 0.610937 0.426270 -1.054847 0.005685 0.000292 0.006675 0.008773 -0.001122 -0.006185 -0.023327 -0.002323 -0.031268 -0.027843 0.004698 0.023145 10.139295 7.552303 0.174892 2.975878 10.290364 4.920409 12.575218 -0.000756 135 C 1.467012 2.994490 9.960051 0.090031 25.774300 0.33214506E+03 0.73447096E+04 7.753637 6.179683 0.201723 2.084318 0.999527 26.187077 74.467462 0.642426 0.431157 -1.048635 0.032249 -0.034185 0.006877 0.047496 0.001896 -0.009850 -0.031230 0.034949 -0.007791 -0.041719 0.011861 0.029858 8.885171 7.441285 -0.430141 2.624385 8.886975 3.446061 10.327252 0.005189 136 C 2.860670 4.772551 12.936712 0.094502 45.562444 0.46397360E+03 0.11098234E+05 11.475320 7.356902 -0.329412 1.886244 0.998695 28.267554 82.245413 0.585353 0.437450 -1.050096 -0.038389 0.021538 -0.005656 0.044380 0.022447 -0.005945 -0.014367 -0.028060 0.051110 -0.035054 0.002083 0.032971 16.419812 8.501793 0.182389 1.523614 21.085421 13.814371 19.672221 0.001137 137 C 3.574298 6.172371 14.776960 -0.209606 48.089349 0.59056054E+03 0.14922428E+05 11.572272 8.159567 -0.081020 1.953151 0.998407 30.873070 90.686309 0.573363 0.422767 -1.064913 0.030836 -0.030774 0.008617 0.044408 -0.022905 -0.029562 0.010865 -0.058548 -0.050197 -0.049576 -0.002418 0.051995 14.907658 15.047848 2.721429 8.183321 12.027314 7.114755 17.647812 0.000162 138 C 2.420559 6.568459 14.156341 0.302277 31.705021 0.35559069E+03 0.79941422E+04 9.137833 6.542408 -0.297434 1.931411 0.999145 25.133951 71.940449 0.603571 0.451394 -1.037231 -0.057169 0.039191 -0.017932 0.071595 -0.001258 -0.027167 -0.002346 -0.048569 -0.004372 -0.041917 0.016638 0.025279 11.457436 9.994241 -3.539630 0.744461 14.491045 5.493593 9.887023 0.002173 139 C 4.317994 6.792129 15.911666 0.597387 23.247113 0.24912892E+03 0.51760511E+04 7.578347 5.623516 -0.085433 2.026100 0.999342 22.760963 64.729352 0.619311 0.476018 -1.013268 0.015035 0.011186 0.023760 0.030261 0.033277 -0.040220 -0.059360 -0.017432 0.022329 -0.054154 -0.037472 0.091626 9.161723 10.252650 0.712003 3.889413 7.711338 3.348671 9.521181 0.009678 140 C 1.599577 7.772117 14.481057 -0.537739 30.123808 0.46046111E+03 0.11039514E+05 8.316300 6.961142 -0.111373 1.922755 0.996825 33.140094 97.864482 0.647366 0.394638 -1.072975 0.039430 -0.043307 -0.024761 0.063587 -0.028071 -0.004600 0.000022 0.002323 0.012052 -0.030397 0.003814 0.026583 9.376026 9.163940 -3.118632 -0.816240 11.838377 1.762250 7.125759 0.000264 141 S 8.339131 3.021344 6.324290 0.154962 120.589334 0.27956540E+04 0.99157947E+05 17.161786 14.660185 1.216515 2.072953 0.999922 64.349705 190.457115 0.599012 0.288288 -1.231454 -0.002379 -0.051731 0.075189 0.091297 -0.088176 -0.081788 -0.271123 -0.019018 0.156972 -0.308464 0.017289 0.291175 19.786868 19.094986 -4.295856 0.290599 20.675043 -9.414439 19.590574 0.001703 142 S 2.420820 12.934699 14.398598 0.111772 113.193076 0.27267094E+04 0.96222047E+05 16.336864 14.387179 1.177102 2.046188 0.999561 65.835178 195.095285 0.609715 0.284671 -1.233918 -0.034579 0.072596 -0.073884 0.109201 -0.021049 -0.156324 -0.264801 -0.098176 0.194238 -0.298345 -0.034665 0.333010 18.046083 17.304513 -0.591067 -3.307999 18.237659 -8.528031 18.596077 0.002743 143 S -0.926164 5.165693 15.802290 0.154960 120.589326 0.27956575E+04 0.99158097E+05 17.161783 14.660192 1.216526 2.072955 0.999922 64.349743 190.457221 0.599012 0.288288 -1.231455 0.002375 0.051735 0.075201 0.091309 -0.088180 0.081773 0.271117 -0.019028 0.156956 -0.308452 0.017283 0.291169 19.786860 19.094944 -4.295940 -0.290680 20.675135 9.414466 19.590502 0.001707 144 S 1.472881 11.626411 4.920598 0.111771 113.193889 0.27267351E+04 0.96223190E+05 16.336947 14.387251 1.177093 2.046184 0.999561 65.835409 195.096274 0.609713 0.284671 -1.233918 0.034583 -0.072599 -0.073892 0.109209 -0.021044 0.156328 0.264792 -0.098169 0.194249 -0.298338 -0.034667 0.333005 18.046178 17.304613 -0.591043 3.308044 18.237731 8.528076 18.596190 0.002741 145 S -2.685797 13.352729 12.631710 0.154951 120.589063 0.27956467E+04 0.99157601E+05 17.161742 14.660146 1.216544 2.072961 0.999922 64.349725 190.456959 0.599014 0.288287 -1.231456 0.002383 0.051722 -0.075184 0.091288 -0.088169 -0.081795 -0.271120 -0.019007 0.156981 -0.308462 0.017291 0.291171 19.786830 19.094882 -4.295915 0.290669 20.675133 -9.414481 19.590475 0.001700 146 S 3.232514 3.439374 4.557402 0.111776 113.195044 0.27267719E+04 0.96224829E+05 16.337048 14.387339 1.177067 2.046174 0.999561 65.835874 195.098096 0.609711 0.284671 -1.233918 0.034584 -0.072599 0.073883 0.109203 -0.021049 -0.156321 -0.264801 -0.098180 0.194234 -0.298343 -0.034666 0.333009 18.046273 17.304702 -0.591152 -3.307982 18.237835 -8.528112 18.596281 0.002748 147 S 6.579498 11.208380 3.153710 0.154954 120.589733 0.27956683E+04 0.99158563E+05 17.161805 14.660203 1.216548 2.072960 0.999922 64.349922 190.457760 0.599013 0.288287 -1.231455 -0.002380 -0.051729 -0.075195 0.091301 -0.088174 0.081780 0.271114 -0.019016 0.156956 -0.308451 0.017288 0.291163 19.786891 19.094975 -4.295978 -0.290711 20.675170 9.414489 19.590528 0.001699 148 S 4.180453 4.747662 14.035402 0.111780 113.195129 0.27267704E+04 0.96224756E+05 16.337056 14.387332 1.177070 2.046174 0.999561 65.835879 195.098053 0.609712 0.284671 -1.233918 -0.034584 0.072599 0.073894 0.109211 -0.021046 0.156323 0.264785 -0.098165 0.194237 -0.298331 -0.034663 0.332994 18.046313 17.304728 -0.591061 3.308056 18.237887 8.528164 18.596325 0.002752 149 N -0.854666 6.955379 2.659527 -0.219930 34.174844 0.50585909E+03 0.12152220E+05 8.881178 7.336063 -0.094693 2.008670 0.996580 27.480843 75.722836 0.639076 0.398959 -1.093321 -0.037039 -0.100270 0.126035 0.165259 -0.039451 0.014202 0.066697 0.046339 -0.110654 -0.098654 0.027778 0.070875 10.123471 9.311974 -0.856019 -2.929061 11.270655 -3.019347 9.787785 0.030887 150 N 6.242697 4.473397 6.596119 -0.352354 41.091878 0.55874963E+03 0.13748457E+05 9.949878 7.599850 0.160738 2.036617 0.998772 30.095490 83.683878 0.642163 0.387636 -1.102199 0.123908 -0.123615 0.024334 0.176709 0.158319 -0.045521 0.013987 0.000138 0.338108 -0.220016 0.086471 0.133545 12.181713 9.251737 1.609029 -3.996566 11.279046 -7.223164 16.014357 0.000797 151 N 0.404140 10.039435 18.548256 -0.230343 34.565392 0.53178324E+03 0.12924050E+05 8.920180 7.511368 -0.074622 2.013730 0.996212 27.709978 76.574364 0.633443 0.397864 -1.095051 0.031136 0.117392 -0.115016 0.167269 -0.040761 -0.002679 0.068492 0.061837 -0.090730 -0.096610 0.016657 0.079953 10.092440 9.544287 -0.850846 -2.969681 10.051207 -2.465791 10.681826 0.030429 152 N 0.262341 13.955459 15.315690 -0.349007 41.919905 0.54730587E+03 0.13393237E+05 10.078662 7.502959 0.254959 2.068185 0.999217 29.896607 82.819460 0.648910 0.385715 -1.103910 0.148193 -0.027333 -0.095037 0.178158 0.038487 0.132293 -0.045534 -0.231538 0.031664 -0.212972 0.083588 0.129384 12.690485 7.591720 -1.268720 -0.023306 16.883184 -8.998522 13.596552 0.000939 153 N 8.267633 1.231658 12.137527 -0.219943 34.175336 0.50586818E+03 0.12152488E+05 8.881232 7.336104 -0.094672 2.008670 0.996580 27.481153 75.723749 0.639077 0.398956 -1.093323 0.037036 0.100271 0.126043 0.165266 -0.039452 -0.014197 -0.066695 0.046336 -0.110659 -0.098651 0.027773 0.070878 10.123535 9.312041 -0.856016 2.929082 11.270727 3.019371 9.787836 0.030882 154 N 1.170270 3.713640 16.074119 -0.352356 41.091982 0.55875162E+03 0.13748514E+05 9.949873 7.599848 0.160750 2.036617 0.998772 30.095612 83.684165 0.642165 0.387634 -1.102200 -0.123912 0.123618 0.024337 0.176714 0.158323 0.045523 -0.013990 0.000140 0.338109 -0.220020 0.086474 0.133546 12.181699 9.251742 1.609026 3.996560 11.279034 7.223145 16.014322 0.000800 155 N 3.489561 14.521674 9.070256 -0.230353 34.565958 0.53179354E+03 0.12924366E+05 8.920272 7.511435 -0.074632 2.013722 0.996212 27.710310 76.575539 0.633441 0.397863 -1.095051 -0.031142 -0.117398 -0.115015 0.167274 -0.040765 0.002683 -0.068490 0.061830 -0.090720 -0.096606 0.016650 0.079956 10.092554 9.544362 -0.850858 2.969714 10.051332 2.465857 10.681966 0.030424 156 N 3.631360 10.605651 5.837690 -0.349006 41.920181 0.54730982E+03 0.13393362E+05 10.078718 7.502995 0.254956 2.068183 0.999217 29.896697 82.819890 0.648907 0.385716 -1.103909 -0.148194 0.027333 -0.095040 0.178161 0.038487 -0.132295 0.045533 -0.231539 0.031664 -0.212974 0.083590 0.129384 12.690565 7.591761 -1.268734 0.023300 16.883295 8.998588 13.596639 0.000934 157 N 6.508000 9.418694 16.296473 -0.219884 34.173175 0.50582873E+03 0.12151302E+05 8.880887 7.335839 -0.094677 2.008691 0.996579 27.479960 75.719682 0.639086 0.398958 -1.093322 0.037028 0.100255 -0.126032 0.165246 -0.039450 0.014193 0.066692 0.046332 -0.110678 -0.098647 0.027769 0.070878 10.123110 9.311688 -0.856040 -2.928940 11.270247 -3.019162 9.787396 0.030873 158 N -0.589363 11.900676 12.359881 -0.352356 41.091798 0.55874809E+03 0.13748405E+05 9.949846 7.599825 0.160732 2.036614 0.998772 30.095496 83.683749 0.642166 0.387634 -1.102200 -0.123908 0.123614 -0.024334 0.176708 0.158319 -0.045522 0.013987 0.000136 0.338109 -0.220016 0.086470 0.133546 12.181672 9.251708 1.609014 -3.996535 11.279036 -7.223141 16.014271 0.000797 159 N 5.249194 6.334638 0.407744 -0.230292 34.563480 0.53174680E+03 0.12922930E+05 8.919838 7.511099 -0.074590 2.013758 0.996212 27.708950 76.570567 0.633456 0.397863 -1.095053 -0.031135 -0.117384 0.115001 0.167253 -0.040763 -0.002684 0.068488 0.061833 -0.090723 -0.096604 0.016650 0.079955 10.092021 9.543929 -0.850861 -2.969535 10.050789 -2.465620 10.681345 0.030410 160 N 5.390993 2.418614 3.640310 -0.349007 41.920411 0.54731276E+03 0.13393451E+05 10.078741 7.503005 0.254959 2.068182 0.999217 29.896814 82.820239 0.648908 0.385715 -1.103910 -0.148195 0.027335 0.095039 0.178161 0.038487 0.132293 -0.045536 -0.231539 0.031668 -0.212973 0.083587 0.129386 12.690599 7.591768 -1.268751 -0.023289 16.883352 -8.998621 13.596676 0.000944 161 N -2.614299 15.142415 6.818473 -0.219920 34.174141 0.50585007E+03 0.12151938E+05 8.881061 7.336010 -0.094456 2.008757 0.996576 27.480463 75.721357 0.639077 0.398960 -1.093321 -0.037037 -0.100283 -0.126033 0.165266 -0.039464 -0.014184 -0.066690 0.046356 -0.110588 -0.098641 0.027757 0.070884 10.123282 9.311905 -0.856141 2.928979 11.270218 3.019137 9.787724 0.030882 162 N 4.483064 12.660433 2.881881 -0.352354 41.092054 0.55875248E+03 0.13748543E+05 9.949890 7.599858 0.160746 2.036616 0.998772 30.095619 83.684246 0.642164 0.387635 -1.102200 0.123910 -0.123618 -0.024337 0.176713 0.158321 0.045523 -0.013989 0.000141 0.338111 -0.220018 0.086472 0.133546 12.181718 9.251752 1.609022 3.996558 11.279057 7.223160 16.014346 0.000798 163 N 2.163773 1.852399 9.885744 -0.230350 34.564529 0.53176210E+03 0.12923353E+05 8.919813 7.511036 -0.074544 2.013745 0.996219 27.709623 76.571774 0.633483 0.397845 -1.095069 0.031137 0.117399 0.115019 0.167276 -0.040755 0.002677 -0.068511 0.061853 -0.090790 -0.096636 0.016674 0.079962 10.092032 9.543857 -0.850724 2.969539 10.050967 2.465809 10.681273 0.030428 164 N 2.021974 5.768422 13.118310 -0.349003 41.920295 0.54731071E+03 0.13393385E+05 10.078711 7.502980 0.254964 2.068183 0.999217 29.896803 82.820089 0.648910 0.385714 -1.103911 0.148196 -0.027336 0.095044 0.178164 0.038486 -0.132296 0.045533 -0.231539 0.031661 -0.212974 0.083590 0.129384 12.690572 7.591754 -1.268729 0.023302 16.883320 8.998605 13.596641 0.000938 165 O 8.695636 0.967871 8.382722 -0.589769 48.293376 0.70827461E+03 0.18288237E+05 10.643059 8.365775 -0.213946 1.974549 0.992321 29.063637 79.842977 0.640168 0.370546 -1.127114 -0.016677 0.010284 -0.002007 0.019696 -0.011157 0.007476 0.051679 0.052348 -0.080847 -0.073480 0.031137 0.042343 12.600512 18.516873 -4.860511 -0.371181 10.636310 -0.079927 8.648353 0.054465 166 O 6.775904 1.250815 9.444827 -0.523498 35.951050 0.54773095E+03 0.13201358E+05 8.631838 7.237286 0.308640 2.180751 0.992590 26.664311 69.709395 0.708662 0.358604 -1.141655 0.007656 -0.001509 -0.009643 0.012405 0.048111 -0.020419 0.000320 -0.012311 0.102931 -0.068058 0.020668 0.047391 9.968781 9.080387 0.789245 -2.641264 8.320133 -3.193626 12.505823 0.045121 167 O 3.669744 14.477137 12.224914 -0.590989 42.407610 0.65337384E+03 0.16564409E+05 9.842921 8.057448 -0.016264 2.024853 0.994892 29.318988 80.294178 0.648377 0.372619 -1.123462 -0.016524 0.013212 -0.002325 0.021284 0.011410 -0.022362 0.051547 0.079213 -0.036262 -0.079716 0.025729 0.053987 11.338082 16.489269 -0.791529 -4.386933 7.767436 -0.928522 9.757541 0.037663 168 O 2.085349 15.976019 11.934129 -0.536957 32.282547 0.50881373E+03 0.12002565E+05 7.910719 6.893162 0.857484 2.353894 0.995532 26.466758 67.769800 0.741449 0.350195 -1.151981 0.004637 -0.013713 0.004876 0.015275 -0.001119 0.038015 -0.025961 -0.075340 0.028609 -0.063862 0.008504 0.055358 8.786696 8.410608 -0.736449 -0.577979 9.922232 -3.192699 8.027248 0.034592 169 O -1.282669 7.219165 17.860722 -0.589759 48.298028 0.70835193E+03 0.18290875E+05 10.644057 8.366478 -0.214396 1.974393 0.992316 29.064961 79.850032 0.640108 0.370568 -1.127089 0.016656 -0.010286 -0.002000 0.019678 -0.011150 -0.007468 -0.051694 0.052376 -0.080898 -0.073503 0.031142 0.042361 12.601790 18.518828 -4.860994 0.371677 10.637285 0.079833 8.649258 0.054463 170 O 0.637063 6.936221 -0.033173 -0.523504 35.951326 0.54773298E+03 0.13201419E+05 8.631880 7.237294 0.308675 2.180760 0.992591 26.664391 69.709621 0.708663 0.358604 -1.141656 -0.007663 0.001513 -0.009647 0.012413 0.048113 0.020416 -0.000317 -0.012309 0.102931 -0.068059 0.020668 0.047391 9.968856 9.080518 0.789230 2.641343 8.320136 3.193616 12.505913 0.045126 171 O 0.223957 10.083973 2.746914 -0.590992 42.407967 0.65337990E+03 0.16564606E+05 9.842985 8.057491 -0.016270 2.024848 0.994892 29.319100 80.294656 0.648374 0.372619 -1.123461 0.016523 -0.013218 -0.002333 0.021287 0.011410 0.022363 -0.051549 0.079219 -0.036265 -0.079720 0.025729 0.053991 11.338172 16.489412 -0.791521 4.386989 7.767480 0.928536 9.757623 0.037662 172 O 1.808352 8.585090 2.456129 -0.536952 32.282397 0.50881062E+03 0.12002472E+05 7.910696 6.893141 0.857484 2.353895 0.995532 26.466674 67.769521 0.741450 0.350195 -1.151981 -0.004640 0.013713 0.004867 0.015273 -0.001119 -0.038018 0.025962 -0.075341 0.028611 -0.063865 0.008505 0.055360 8.786671 8.410589 -0.736447 0.577982 9.922201 3.192682 8.027223 0.034588 173 O -3.042302 15.406202 10.573278 -0.589773 48.297030 0.70833843E+03 0.18290404E+05 10.643843 8.366346 -0.214327 1.974420 0.992316 29.064707 79.848568 0.640120 0.370563 -1.127095 0.016684 -0.010288 0.001993 0.019702 -0.011147 0.007465 0.051668 0.052353 -0.080848 -0.073467 0.031126 0.042341 12.601519 18.518357 -4.860807 -0.371679 10.637100 -0.079909 8.649100 0.054474 174 O -1.122570 15.123258 9.511173 -0.523446 35.947108 0.54765580E+03 0.13199072E+05 8.631145 7.236726 0.308733 2.180806 0.992592 26.662821 69.703860 0.708700 0.358598 -1.141662 -0.007676 0.001530 0.009626 0.012407 0.048104 -0.020408 0.000296 -0.012310 0.102928 -0.068044 0.020650 0.047394 9.967943 9.079731 0.789108 -2.641060 8.319567 -3.193290 12.504532 0.045119 175 O 1.983590 1.896936 6.731086 -0.590990 42.407419 0.65336843E+03 0.16564208E+05 9.842824 8.057366 -0.016115 2.024896 0.994894 29.318932 80.293394 0.648387 0.372614 -1.123467 0.016521 -0.013245 0.002335 0.021303 0.011411 -0.022373 0.051537 0.079226 -0.036320 -0.079715 0.025710 0.054005 11.337948 16.489165 -0.791702 -4.386848 7.767183 -0.928342 9.757496 0.037657 176 O 3.567985 0.398054 7.021871 -0.536966 32.282478 0.50881302E+03 0.12002528E+05 7.910648 6.893111 0.857593 2.353923 0.995533 26.466880 67.769758 0.741460 0.350190 -1.151987 -0.004658 0.013711 -0.004877 0.015280 -0.001113 0.038024 -0.025973 -0.075336 0.028580 -0.063870 0.008502 0.055368 8.786595 8.410267 -0.736476 -0.577901 9.922239 -3.192712 8.027281 0.034587 177 O 6.936003 9.154908 1.095278 -0.589787 48.299924 0.70838480E+03 0.18291945E+05 10.644345 8.366688 -0.214425 1.974374 0.992317 29.065594 79.852392 0.640098 0.370569 -1.127087 -0.016690 0.010282 0.001982 0.019703 -0.011146 -0.007467 -0.051685 0.052366 -0.080876 -0.073490 0.031139 0.042351 12.602156 18.519359 -4.861150 0.371659 10.637599 0.079871 8.649510 0.054471 178 O 5.016271 9.437852 0.033173 -0.523464 35.949429 0.54769737E+03 0.13200334E+05 8.631550 7.237034 0.308708 2.180786 0.992590 26.663603 69.706753 0.708680 0.358601 -1.141659 0.007676 -0.001539 0.009625 0.012406 0.048117 0.020418 -0.000320 -0.012309 0.102942 -0.068065 0.020671 0.047394 9.968450 9.080192 0.789215 2.641266 8.319776 3.193430 12.505381 0.045104 179 O 5.429377 6.290100 16.209086 -0.590976 42.407134 0.65336381E+03 0.16564088E+05 9.842824 8.057364 -0.016233 2.024864 0.994892 29.318835 80.293538 0.648383 0.372617 -1.123464 -0.016521 0.013249 0.002359 0.021309 0.011412 0.022369 -0.051546 0.079236 -0.036264 -0.079723 0.025721 0.054002 11.337977 16.489134 -0.791518 4.386905 7.767351 0.928501 9.757448 0.037652 180 O 3.844982 7.788983 16.499871 -0.536946 32.282128 0.50880517E+03 0.12002306E+05 7.910623 6.893080 0.857540 2.353913 0.995533 26.466608 67.769144 0.741458 0.350192 -1.151984 0.004673 -0.013717 -0.004848 0.015281 -0.001116 -0.038015 0.025966 -0.075340 0.028613 -0.063864 0.008502 0.055362 8.786588 8.410500 -0.736437 0.577970 9.922111 3.192653 8.027154 0.034595 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 19.990882 The total net atomic charge of the unit cell is -0.000001 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= 115676 The rms potential error without charges in kcal/mol is= 1.80540 The rms potential error with partial charges in kcal/mol is= 0.83661 The RRMSE value at monopole order= 0.46339 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.81994 The RRMSE value at monopole order with cloud penetration is= 0.45416 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54360 The RRMSE value at dipole order= 0.30110 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53071 The RRMSE value at dipole order with cloud penetration= 0.29396 ****************************************************** 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.