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-0.163119 C 8.857514 12.741138 11.059723 -0.138461 C 8.407950 12.624413 14.789481 -0.177073 C 11.597621 11.708725 15.560507 0.189081 C 9.990711 10.626000 15.054848 0.130343 C 1.205647 0.963987 10.042137 0.088333 C 2.452164 1.676413 8.512623 0.125202 C 17.646292 2.121175 9.252306 -0.183145 C 16.758312 1.676413 8.161587 0.109602 C 15.914916 0.664125 8.326657 -0.138677 C 14.961916 0.489038 7.398919 -0.141030 C 14.911758 1.255800 6.335364 0.133020 C 15.874047 2.159413 6.099251 -0.148403 C 16.827047 2.346575 6.987288 -0.159041 C 13.765557 1.163225 5.349120 -0.189287 C 11.716514 19.660113 5.461953 0.105284 C 12.942596 17.999800 5.215392 0.116602 C 13.447890 11.966325 12.501479 0.149281 C 12.851569 12.906163 10.788088 0.073022 C 12.801411 15.230600 11.596725 -0.189738 C 11.441574 15.743787 12.087758 0.106788 C 10.447705 16.007425 11.237331 -0.136017 C 9.236484 16.536713 11.676126 -0.145734 C 8.972691 16.659475 13.042659 0.116980 C 9.960987 16.194588 13.874280 -0.160541 C 11.142485 15.695488 13.456380 -0.155313 C 7.659297 17.104237 13.542050 -0.184206 C 5.948355 18.319788 12.242380 0.099287 C 6.892067 0.096600 12.108653 0.078036 C 15.738434 2.097025 19.242205 0.131689 C 17.376926 0.919712 19.361307 0.092148 C 16.650565 19.458863 0.269545 -0.181062 C 15.699423 18.404312 20.698587 0.112161 C 14.729703 17.937412 0.620582 -0.137560 C 13.903027 16.977450 0.200592 -0.181598 C 14.057216 16.413950 19.812639 0.101133 C 15.043655 16.856700 18.978929 -0.122974 C 15.857327 17.862950 19.488767 -0.123190 C 13.041054 15.389588 19.323696 -0.184504 C 14.347017 12.326563 18.322826 0.137377 C 13.834292 13.127538 20.100990 0.081603 C 0.605610 5.186212 18.289393 0.108712 C 1.566041 3.443388 18.815948 0.107586 C 2.000743 6.784138 19.624584 -0.173036 C 1.673788 6.929037 0.169249 0.103459 C 2.637934 6.643263 1.172209 -0.137459 C 2.402006 6.870675 2.503221 -0.157407 C 1.097901 7.295313 2.896047 0.114087 C 0.139327 7.500587 1.970398 -0.162965 C 0.430986 7.383863 0.612223 -0.138082 C 0.880550 7.500587 4.341981 -0.177117 C 16.267879 8.416275 5.113007 0.189268 C 17.874789 9.499000 4.607348 0.130376 C 8.082853 19.161012 20.489637 0.088315 C 6.836336 18.448588 18.960123 0.125156 C 10.219208 18.003825 19.699806 -0.183155 C 11.107188 18.448588 18.609087 0.109622 C 11.950584 19.460875 18.774158 -0.138644 C 12.903584 19.635963 17.846419 -0.141018 C 12.953742 18.869200 16.782864 0.133009 C 11.991453 17.965588 16.546750 -0.148400 C 11.038453 17.778425 17.434788 -0.159046 C 14.099943 18.961775 15.796620 -0.189289 C 16.148986 0.464887 15.909453 0.105302 C 14.922904 2.125200 15.662892 0.116621 C 14.417610 8.158675 2.053978 0.149177 C 15.013931 7.218838 0.340589 0.073191 C 15.064089 4.894400 1.149225 -0.189698 C 16.423926 4.381212 1.640258 0.106868 C 17.417795 4.117575 0.789831 -0.135918 C 0.052016 3.588287 1.228626 -0.145788 C 0.315809 3.465525 2.595159 0.116854 C 17.904513 3.930413 3.426780 -0.160528 C 16.723015 4.429512 3.008880 -0.155268 C 1.629203 3.020763 3.094550 -0.184244 C 3.340145 1.805213 1.794881 0.098948 C 2.396433 20.028400 1.661153 0.078116 N 7.635147 8.096287 2.185617 -0.269088 N 6.150845 8.772488 0.668640 -0.314546 N 7.278469 9.525163 0.610134 0.191089 N 4.986067 18.205075 1.274595 -0.262546 N 4.605238 16.689663 2.929479 -0.290422 N 4.293145 16.186538 1.736375 0.167383 N 9.834664 6.170325 2.808288 -0.287021 N 11.532602 5.699400 1.402055 -0.274918 N 10.891695 4.614663 1.765628 0.170128 N 7.360207 0.410550 16.011838 -0.175601 N 7.845067 2.584050 15.823783 -0.232789 N 8.926248 1.831375 16.264668 0.169612 N 16.147128 11.010388 0.766847 -0.271065 N 17.311906 12.213863 2.244123 -0.285129 N 18.105144 11.779162 1.249521 0.153688 N 6.886494 8.271375 4.906146 -0.274564 N 4.796581 8.863050 5.543444 -0.279673 N 5.567527 9.937725 5.263451 0.139181 N 5.396618 1.616038 20.103079 -0.287554 N 5.216422 3.153587 18.454464 -0.303528 N 5.600966 3.725137 19.649658 0.198221 N 12.814415 9.507050 19.591152 -0.280292 N 10.837822 9.378250 18.542223 -0.308219 N 11.460151 8.204963 18.517149 0.231024 N 1.653353 12.028713 12.633117 -0.271173 N 3.137655 11.352513 11.116140 -0.315884 N 2.010031 10.599837 11.057634 0.190992 N 4.302433 1.919925 11.722095 -0.262583 N 4.683262 3.435338 13.376979 -0.290500 N 4.995355 3.938463 12.183874 0.167399 N 18.030836 13.954675 13.255788 -0.284656 N 16.332898 14.425600 11.849554 -0.272857 N 16.973805 15.510338 12.213128 0.167362 N 1.928293 19.714450 5.564338 -0.175595 N 1.443433 17.540950 5.376283 -0.232720 N 0.362252 18.293625 5.817168 0.169612 N 11.718372 9.114613 11.214346 -0.270998 N 10.553594 7.911138 12.691623 -0.285121 N 9.760356 8.345838 11.697021 0.153749 N 2.402006 11.853625 15.353646 -0.271031 N 4.491919 11.261950 15.990944 -0.279361 N 3.720973 10.187275 15.710951 0.139447 N 3.891881 18.508962 9.655579 -0.287682 N 4.072078 16.971413 8.006964 -0.303687 N 3.687534 16.399863 9.202158 0.198297 N 15.051085 10.617950 9.143652 -0.280275 N 17.027678 10.746750 8.094723 -0.308002 N 16.405349 11.920038 8.069649 0.231067 N 10.941853 18.158787 8.261883 -0.271199 N 12.426155 18.834987 9.778860 -0.315839 N 11.298531 19.587663 9.837366 0.190984 N 13.590933 8.142575 9.172905 -0.262627 N 13.971762 6.627162 7.518021 -0.290362 N 14.283855 6.124038 8.711125 0.167394 N 8.742336 16.232825 7.639212 -0.284558 N 7.044398 15.761900 9.045445 -0.272744 N 7.685305 14.677163 8.681872 0.167313 N 11.216793 10.473050 15.330662 -0.175596 N 10.731933 12.646550 15.518717 -0.232704 N 9.650751 11.893875 15.077832 0.169563 N 2.429872 0.947888 9.680654 -0.271088 N 1.265094 2.151363 8.203377 -0.285178 N 0.471856 1.716662 9.197979 0.153736 N 11.690506 18.333875 5.541354 -0.271039 N 13.780419 18.925550 4.904056 -0.279187 N 13.009473 20.000225 5.184049 0.139464 N 13.180381 11.678538 11.239421 -0.287574 N 13.360578 13.216087 12.888036 -0.303598 N 12.976034 13.787638 11.692842 0.198316 N 5.762585 19.569550 11.751348 -0.280301 N 7.739178 19.440750 12.800277 -0.308039 N 7.116849 18.267463 12.825351 0.231013 N 16.923647 1.966212 18.709383 -0.271197 N 15.439345 1.290013 20.226360 -0.315797 N 16.566969 0.537338 20.284866 0.190987 N 14.274567 11.982425 19.620405 -0.262610 N 13.893738 13.497838 17.965521 -0.290513 N 13.581645 14.000962 19.158625 0.167425 N 0.546164 3.892175 18.086712 -0.284302 N 2.244102 4.363100 19.492945 -0.274662 N 1.603195 5.447837 19.129372 0.170088 N 16.648707 9.651950 4.883161 -0.175425 N 17.133567 7.478450 5.071217 -0.232901 N 18.214749 8.231125 4.630332 0.169528 N 6.858628 19.177112 20.128154 -0.271082 N 8.023406 17.973638 18.650877 -0.285184 N 8.816644 18.408338 19.645479 0.153740 N 16.174994 1.791125 15.988854 -0.271068 N 14.085081 1.199450 15.351556 -0.279243 N 14.856027 0.124775 15.631550 0.139482 N 14.685118 8.446463 0.791921 -0.287724 N 14.504922 6.908912 2.440536 -0.303560 N 14.889466 6.337363 1.245342 0.198286 N 3.525915 0.555450 1.303848 -0.280226 N 1.549322 0.684250 2.352777 -0.307829 N 2.171651 1.857538 2.377851 0.230981 O 7.055545 5.612863 3.652446 -0.650559 O 7.356492 3.085162 2.676649 -0.818657 O 5.168121 4.457688 5.319867 -0.764739 O 7.616570 3.668788 5.677172 -0.742746 O 5.734720 2.042688 4.183179 -0.771506 O 6.812186 3.173713 8.380985 -0.768384 O 5.374326 2.034638 6.673863 -0.754616 O 5.352034 0.976063 9.306633 -0.659910 O 6.741593 19.692313 7.507574 -0.788736 O 8.916960 18.804800 6.159846 -0.664339 O 7.917517 1.312150 6.510882 -0.778177 O 8.933679 2.018537 4.356607 -0.809687 O 5.272153 20.044500 5.361657 -0.817517 O 7.562697 19.823125 3.993034 -0.799281 O 6.412780 0.652050 1.744733 -0.670165 O 9.832806 2.883913 6.498345 -0.853223 O 3.481330 1.614025 5.079575 -0.871347 O 2.232955 14.512137 14.099946 -0.643375 O 1.932008 17.039838 13.124149 -0.816870 O 4.120379 15.667313 15.767367 -0.762861 O 1.671930 16.456212 16.124672 -0.741113 O 3.553780 18.082313 14.630679 -0.768895 O 2.476314 16.951287 18.828485 -0.767761 O 3.914174 18.090363 17.121363 -0.754831 O 3.936466 19.148938 19.754133 -0.659906 O 2.546907 0.432687 17.955073 -0.788637 O 0.371540 1.320200 16.607346 -0.664454 O 1.370983 18.812850 16.958382 -0.778301 O 0.354821 18.106463 14.804108 -0.809397 O 4.016347 0.080500 15.809157 -0.817354 O 1.725803 0.301875 14.440535 -0.799615 O 2.875720 19.472950 12.192233 -0.669719 O 18.032694 17.241088 16.945845 -0.852067 O 5.807170 18.510975 15.527074 -0.870987 O 11.521455 15.675363 6.795054 -0.643079 O 11.220508 13.147663 7.770850 -0.815644 O 13.408879 14.520188 5.127633 -0.761671 O 10.960430 13.731288 4.770329 -0.741439 O 12.842280 12.105188 6.264321 -0.769088 O 11.764814 13.236213 2.066515 -0.766986 O 13.202674 12.097137 3.773637 -0.753621 O 13.224966 11.038563 1.140867 -0.659084 O 11.835407 9.629812 2.939926 -0.784214 O 9.660040 8.742300 4.287654 -0.681752 O 10.659483 11.374650 3.936618 -0.777839 O 9.643321 12.081037 6.090892 -0.809312 O 13.304847 9.982000 5.085843 -0.822950 O 11.014303 9.760625 6.454466 -0.794230 O 12.164220 10.714550 8.702768 -0.668317 O 8.744194 12.946412 3.949155 -0.853251 O 15.095670 11.676525 5.367926 -0.871006 O 16.344045 4.449638 17.242554 -0.643336 O 16.644992 6.977338 18.218351 -0.816888 O 14.456621 5.604813 15.575133 -0.762941 O 16.905070 6.393713 15.217828 -0.741171 O 15.023220 8.019813 16.711821 -0.768889 O 16.100686 6.888787 12.514015 -0.767854 O 14.662826 8.027862 14.221137 -0.754884 O 14.640534 9.086438 11.588367 -0.659713 O 16.030093 10.495188 13.387427 -0.788536 O 18.205460 11.382700 14.735154 -0.664524 O 17.206017 8.750350 14.384118 -0.778389 O 18.222179 8.043962 16.538393 -0.809443 O 14.560653 10.143000 15.533343 -0.817367 O 16.851197 10.364375 16.901965 -0.799574 O 15.701280 9.410450 19.150268 -0.669597 O 0.544306 7.178588 14.396655 -0.852193 O 12.769830 8.448475 15.815426 -0.871048 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 8.365409 7.204146 3.909037 0.595559 141.070258 0.27042361E+04 0.93618238E+05 20.315252 15.714712 0.572144 2.006519 0.996568 51.243729 142.242078 0.516643 0.342452 -1.198516 0.001596 -0.028855 0.037455 0.047308 0.110752 -0.003059 0.004964 -0.138371 -0.276287 -0.094674 -0.081990 0.176664 24.795652 26.983321 3.333420 -1.965466 30.515557 4.511479 16.888077 -1.673098 2 Ni 5.208248 19.960981 0.268919 0.688421 101.391139 0.17023229E+04 0.52501636E+05 17.501365 13.410379 1.000844 2.178716 0.992931 47.208056 123.744404 0.501307 0.396161 -1.155474 -0.004202 0.001371 0.003085 0.005390 0.053235 0.092780 0.065995 0.007650 0.177574 -0.089203 -0.067076 0.156279 21.406713 21.142784 0.163549 -0.662692 20.779716 -0.025627 22.297638 2.151668 3 Ni 0.923091 12.920854 14.356537 0.578184 143.234363 0.27569515E+04 0.95929667E+05 20.518671 15.867610 0.520828 1.986983 0.996633 51.704575 144.007638 0.513993 0.342472 -1.198189 0.003074 0.024455 0.027038 0.036586 0.120511 0.021179 -0.027442 -0.138890 -0.344419 -0.134720 -0.062334 0.197053 25.049806 27.256234 3.396563 1.980626 30.850348 -4.552439 17.042837 1.703061 4 Ni 4.080252 0.164019 10.716419 0.688683 101.375913 0.17021604E+04 0.52494717E+05 17.498908 13.409291 1.001130 2.178871 0.992926 47.200981 123.718570 0.501359 0.396134 -1.155507 0.004259 -0.001403 0.003032 0.005413 0.053291 -0.092940 -0.066152 0.007726 0.177650 -0.089280 -0.067255 0.156535 21.403288 21.138426 0.162790 0.663114 20.779970 0.025290 22.291468 2.152701 5 Ni 10.211591 17.266646 6.538463 0.577936 143.276604 0.27580427E+04 0.95976904E+05 20.521704 15.870110 0.520650 1.986851 0.996634 51.715675 144.044397 0.513985 0.342444 -1.198216 0.003197 -0.024315 -0.026836 0.036354 -0.120495 -0.021638 -0.027767 -0.138646 -0.345436 -0.135404 -0.061747 0.197151 25.052655 27.261603 -3.395930 -1.982536 30.850434 -4.551742 17.045929 1.700636 6 Ni 13.368752 9.898481 10.178581 0.687081 101.416590 0.17031300E+04 0.52534933E+05 17.506106 13.415138 1.000413 2.178331 0.992944 47.231133 123.831604 0.501109 0.396254 -1.155358 0.004415 0.001368 -0.002968 0.005493 -0.053175 0.092513 -0.065908 0.007393 0.177242 -0.089064 -0.066879 0.155943 21.411460 21.145479 -0.162215 -0.665602 20.789873 0.024867 22.299026 2.145725 7 Ni 17.653909 2.858354 16.985963 0.578234 143.227370 0.27567285E+04 0.95920027E+05 20.518230 15.867107 0.520788 1.986989 0.996633 51.702148 143.999771 0.513994 0.342478 -1.198183 -0.002944 0.024563 -0.026970 0.036598 -0.120386 0.021242 0.027496 -0.138915 -0.344567 -0.134793 -0.062186 0.196978 25.049496 27.255139 -3.394861 1.980898 30.850644 4.552796 17.042706 1.703217 8 Ni 14.496748 10.226519 20.626081 0.688193 101.383316 0.17023622E+04 0.52503626E+05 17.501051 13.411065 1.000976 2.178738 0.992927 47.208221 123.749418 0.501260 0.396192 -1.155440 -0.004146 -0.001388 -0.003089 0.005353 -0.053305 -0.092940 0.066240 0.007574 0.177907 -0.089334 -0.067286 0.156620 21.405574 21.138314 -0.162942 0.664854 20.784857 -0.023223 22.293550 2.150260 9 Mo 6.163106 4.144341 3.738533 1.437958 210.014169 0.46161153E+04 0.18256766E+06 27.656118 21.982437 1.113665 1.928641 0.995871 91.947406 272.334106 0.394505 0.392560 -1.158894 0.331989 -0.135192 0.339299 0.493576 0.220873 -0.566854 0.157276 -0.538497 -0.698210 -0.819732 0.346679 0.473053 33.509164 23.543075 8.325746 -5.570624 47.771716 -6.738264 29.212700 1.303981 10 Mo 5.815901 4.216791 7.132926 0.986938 299.284905 0.97912987E+04 0.46624338E+06 34.780214 31.456088 0.464634 1.704589 0.999223 108.736039 350.696025 0.339417 0.378966 -1.171887 0.257529 -0.405986 -0.301922 0.567717 0.079577 0.449519 -0.369722 0.140302 0.902272 -0.603322 -0.078942 0.682264 36.744680 22.239842 -3.702938 -2.540854 40.786426 -4.396019 47.207772 2.924480 11 Mo 6.783763 1.250970 8.386626 1.479253 200.904095 0.46325013E+04 0.18334037E+06 26.683370 21.780175 0.963477 1.900266 0.998265 90.482862 267.907407 0.403019 0.384006 -1.165534 -0.304850 0.077420 -0.344815 0.466717 0.176886 -0.597358 0.093736 -0.472604 -0.339199 -0.779491 0.308293 0.471197 31.044954 26.568387 0.317809 -12.254465 28.281507 -5.407454 38.284969 1.344615 12 Mo 7.291473 19.198847 5.765139 1.551881 220.809659 0.47373647E+04 0.18849340E+06 27.943031 21.755267 0.724635 1.859963 0.999980 87.871410 260.647426 0.410888 0.374648 -1.173052 0.114130 0.386621 0.043907 0.405499 -0.342127 -0.035366 -0.130872 0.898658 1.055080 -0.757114 0.365311 0.391803 34.282491 37.197353 -13.810263 6.947563 29.329489 -8.953830 36.320632 1.339147 13 Mo 7.597250 1.179526 2.870973 1.511836 205.148284 0.44371247E+04 0.17366068E+06 26.911126 21.322487 1.138451 1.955987 0.998888 89.064548 261.918099 0.407287 0.384242 -1.165796 -0.324437 0.087308 0.284844 0.440474 0.215438 0.528685 -0.085593 -0.602618 -0.066102 -0.748470 0.309093 0.439377 31.814080 21.926482 2.936835 8.747019 30.490476 0.799873 43.025282 1.300492 14 Mo 3.125394 15.980659 14.186033 1.429534 211.391767 0.46549078E+04 0.18454258E+06 27.822728 22.113423 1.107147 1.923857 0.995655 92.504282 274.578968 0.392183 0.393942 -1.157531 -0.336918 0.138113 0.347106 0.503062 0.224151 0.581013 -0.161137 -0.560955 -0.725781 -0.842225 0.355215 0.487009 33.717461 23.678729 8.382221 5.595148 48.077776 6.792113 29.395879 1.238499 15 Mo 3.472599 15.908209 17.580426 0.985292 299.576457 0.98034068E+04 0.46696158E+06 34.799467 31.472223 0.466832 1.704852 0.999212 108.807329 350.972748 0.339385 0.378886 -1.171956 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0.004160 0.007766 1.752457 1.481133 -0.052486 0.096233 1.541389 0.175762 2.234848 -0.000537 40 H 8.266765 11.078812 20.637992 0.117805 1.452915 0.12233741E+02 0.13426602E+03 2.167492 2.079104 -1.467269 2.180666 0.989680 4.046844 12.187812 0.421187 1.325026 -0.699077 0.015384 0.023046 -0.009464 0.029281 0.005134 -0.018783 -0.013742 -0.037224 0.024677 -0.031622 0.001142 0.030481 2.182424 2.880342 0.233416 -0.166091 1.890970 -0.050916 1.775961 0.008855 41 H 5.346461 11.899913 19.417723 0.107731 1.156902 0.85981292E+01 0.86434954E+02 1.860757 1.747864 -0.998934 2.401228 0.997637 3.658344 10.557959 0.457276 1.332425 -0.697836 -0.007113 -0.010667 -0.028544 0.031291 -0.008126 0.005556 0.009872 0.014243 0.005925 -0.018136 0.007923 0.010213 1.886402 1.514069 -0.078010 0.103480 1.643849 0.360594 2.501289 0.000783 42 H 3.932751 13.509913 20.136511 0.068478 1.934494 0.16492212E+02 0.19635510E+03 2.616858 2.408027 -1.904484 1.926059 0.990271 5.119537 16.416388 0.390182 1.318485 -0.695242 -0.024370 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2.053553 1.736787 0.385351 0.023406 2.887669 0.153919 1.536202 0.002267 51 H 12.242243 3.155600 1.397876 0.127280 1.012966 0.73954347E+01 0.71014004E+02 1.668442 1.588906 -0.712159 2.547943 0.999613 3.290748 9.037693 0.498266 1.280160 -0.710629 0.030574 -0.007680 0.000906 0.031537 -0.004770 0.002632 0.001640 0.006277 -0.006021 -0.006420 -0.000576 0.006996 1.705690 2.280088 -0.089860 0.134941 1.399579 -0.001070 1.437403 -0.000464 52 H 10.826676 2.592100 1.778164 0.122252 1.435807 0.11788456E+02 0.12876132E+03 2.179054 2.062221 -1.540322 2.146932 0.989929 4.125622 12.578245 0.414508 1.352834 -0.692345 -0.005072 -0.016035 0.016156 0.023320 -0.025020 0.000936 0.000641 0.003444 0.046632 -0.032877 0.015535 0.017342 2.216032 2.007457 0.345861 -0.282035 2.377338 -0.445199 2.263302 0.009829 53 H 12.747537 3.771425 19.977709 0.096221 1.127438 0.83454219E+01 0.84293436E+02 1.895761 1.767249 -1.422554 2.195389 0.990459 4.086637 12.302697 0.432098 1.403390 -0.680488 0.027251 0.008761 0.013421 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0.990374 4.587413 14.299560 0.412258 1.410201 -0.676813 -0.027893 0.004906 0.008641 0.029610 0.004984 0.004169 0.027425 0.038146 -0.016855 -0.038902 0.012610 0.026292 2.041327 2.248389 0.262137 -0.509814 1.670763 -0.145308 2.204831 0.012213 57 H 10.919561 2.068850 16.187357 0.134359 1.086326 0.83227843E+01 0.82794359E+02 1.783492 1.714715 -0.973827 2.429003 0.997367 3.478742 9.910848 0.464759 1.324788 -0.700482 0.030365 -0.011968 -0.007910 0.033583 0.003384 0.001203 0.004046 -0.002177 -0.013184 -0.006141 -0.001010 0.007151 1.797468 2.096018 -0.346226 -0.246553 1.672133 0.222672 1.624254 -0.000096 58 H 10.139327 3.425275 16.110045 0.149889 1.083928 0.83294638E+01 0.82256849E+02 1.745082 1.689694 -0.810311 2.517371 0.999364 3.239116 8.971482 0.482526 1.285377 -0.711115 0.007594 0.035998 -0.010403 0.038233 0.010282 0.001650 -0.006065 -0.012349 -0.020181 -0.012499 -0.003756 0.016255 1.748488 1.464104 0.013649 0.036493 2.168354 -0.283615 1.613006 0.000178 59 H 6.089541 1.833387 15.589760 0.110421 1.041031 0.72441382E+01 0.70252106E+02 1.776696 1.635018 -1.069888 2.383555 0.996949 3.622418 10.501690 0.456398 1.383851 -0.686515 -0.053836 0.011715 -0.007987 0.055672 -0.003429 0.005025 -0.001126 0.008189 -0.045906 -0.016218 0.002332 0.013887 1.836179 2.486916 -0.168321 0.356321 1.441960 -0.041546 1.579661 0.000323 60 H 9.171465 19.992175 16.479887 0.119561 0.987181 0.69785683E+01 0.66503254E+02 1.663904 1.567010 -0.892815 2.465626 0.999440 3.408404 9.537779 0.487103 1.319497 -0.700424 0.028669 -0.042022 0.005909 0.051212 0.000239 0.007099 0.003327 0.002624 -0.056954 -0.020940 0.008305 0.012635 1.672718 1.798314 -0.507714 0.174004 1.867856 -0.124349 1.351982 -0.000071 61 H 17.711312 10.577700 20.558590 0.057108 2.159730 0.18392329E+02 0.22402913E+03 2.744570 2.491895 -1.962540 1.883166 0.992027 5.313701 16.985399 0.397177 1.266059 -0.705466 -0.001194 -0.003249 -0.013948 0.014371 0.017622 0.023428 -0.031245 0.026198 -0.062269 -0.055185 0.020782 0.034403 2.797448 2.378263 -0.217518 -0.312080 2.546715 0.894917 3.467366 0.024023 62 H 15.359464 11.877775 2.446805 0.115527 1.084028 0.74251866E+01 0.73230265E+02 1.885511 1.697314 -1.484368 2.179610 0.992824 3.993583 12.089376 0.426849 1.454951 -0.670780 -0.043081 0.001983 0.026660 0.050702 0.007914 -0.003765 0.011375 0.024803 0.011973 -0.022185 0.009423 0.012762 1.975570 2.501120 -0.158757 -0.612875 1.472165 0.108256 1.953424 0.002737 63 H 1.302248 11.859663 0.359394 0.126705 1.085393 0.85848665E+01 0.85504332E+02 1.745341 1.714687 -0.741600 2.534274 0.999472 3.366763 9.394492 0.478833 1.284302 -0.710576 0.018306 -0.011987 -0.026224 0.034154 0.000176 -0.004873 0.003285 0.010406 -0.000545 -0.007275 -0.001049 0.008324 1.733532 1.718944 -0.025851 -0.192599 1.503385 0.145695 1.978266 0.000689 64 H 0.960431 13.151688 1.163852 0.128344 1.120745 0.86333006E+01 0.85855873E+02 1.767357 1.704801 -0.758132 2.527173 0.999436 3.324364 9.180849 0.487878 1.262414 -0.715729 0.001185 0.033678 0.002466 0.033789 -0.001248 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0.81952958E+01 0.80116941E+02 1.697201 1.627539 -0.798258 2.494939 0.999318 3.329984 8.996720 0.516912 1.212075 -0.726018 -0.015576 0.007453 0.027250 0.032260 -0.005051 -0.003022 -0.000344 -0.001805 0.024234 -0.009541 0.000740 0.008801 1.725117 1.546865 -0.145725 -0.194019 1.485778 0.222432 2.142707 -0.000036 71 H 7.579416 10.177213 4.872714 0.145603 0.920910 0.62368193E+01 0.58572891E+02 1.671932 1.542911 -1.185248 2.347370 0.996650 3.493292 10.141300 0.455641 1.431363 -0.677124 0.051143 0.025462 -0.004334 0.057295 0.003164 -0.004406 0.001122 0.008523 -0.048329 -0.016900 0.003039 0.013861 1.725741 2.149284 0.503467 -0.044307 1.697236 -0.006421 1.330702 -0.000246 72 H 5.370611 7.045763 5.232108 0.078381 1.353084 0.95802887E+01 0.10043695E+03 2.156674 1.905399 -1.549155 2.126713 0.990778 4.370069 13.523349 0.411118 1.421100 -0.676506 -0.015668 -0.045434 -0.009520 0.048993 0.004425 -0.010251 0.008245 0.007134 -0.084546 -0.032263 0.011621 0.020642 2.278805 1.773735 0.339683 -0.031200 3.394187 -0.051610 1.668493 0.004854 73 H 4.882036 1.237688 18.243424 0.105223 0.957954 0.64275149E+01 0.60912256E+02 1.721768 1.568414 -1.194290 2.320845 0.995055 3.719625 10.901133 0.450334 1.435190 -0.675647 -0.018848 -0.042220 -0.027479 0.053785 0.003533 0.001051 0.005035 -0.030467 0.012988 -0.017813 0.002045 0.015768 1.809365 1.538143 0.262739 0.209860 1.988539 0.583911 1.901413 -0.000436 74 H 6.009659 3.020763 0.526554 0.091456 1.226864 0.91480312E+01 0.95105091E+02 2.026755 1.865502 -1.726732 2.034898 0.991451 4.528744 14.100751 0.412986 1.426577 -0.673721 0.022916 -0.008318 0.034442 0.042197 0.019212 0.012473 -0.019233 -0.005566 -0.006017 -0.033950 0.010580 0.023370 2.086682 1.762827 0.094800 0.318033 1.665387 0.059829 2.831831 0.007550 75 H 5.077094 5.600788 19.229668 0.127471 1.103655 0.84341699E+01 0.84610974E+02 1.834287 1.748976 -1.036273 2.395803 0.995920 3.632812 10.567510 0.448916 1.360056 -0.692365 -0.019579 0.017879 -0.023733 0.035584 -0.008562 0.009899 -0.005236 -0.006462 0.004642 -0.012710 -0.003121 0.015831 1.878340 2.250542 -0.312619 0.226942 1.735165 -0.181369 1.649314 -0.000180 76 H 5.662270 5.433750 20.673513 0.109932 1.105279 0.86960966E+01 0.88752286E+02 1.879949 1.807188 -1.441218 2.188262 0.989928 4.097696 12.404003 0.426125 1.408359 -0.679823 0.002983 0.015042 0.020953 0.025965 -0.005127 0.004577 0.009896 -0.007195 -0.034575 -0.017430 0.003249 0.014181 1.917883 1.765203 -0.014718 -0.196101 1.768162 0.320889 2.220285 0.005208 77 H 8.010402 5.769838 0.114923 0.116626 0.862141 0.62877032E+01 0.58968202E+02 1.576305 1.530985 -0.972508 2.425860 0.997088 3.550698 10.185962 0.467196 1.397917 -0.683479 -0.000476 -0.011313 0.036139 0.037871 0.008431 0.000626 -0.005690 0.010223 0.029869 -0.015919 0.004183 0.011736 1.583195 1.415801 0.041707 -0.095891 1.328567 -0.075704 2.005217 -0.000103 78 H 9.975849 6.749925 20.284866 0.105191 0.974594 0.73999243E+01 0.72420747E+02 1.710312 1.659563 -1.253465 2.273869 0.994925 3.880783 11.443553 0.448414 1.395699 -0.682451 0.021090 0.012365 0.023691 0.034044 0.012859 -0.001843 0.004816 0.009058 0.015781 -0.017369 0.006049 0.011320 1.718592 1.858860 0.230142 0.353065 1.459248 0.123943 1.837668 -0.000328 79 H 8.773917 6.162275 16.550929 0.105428 1.013169 0.73226364E+01 0.70273014E+02 1.664683 1.581578 -0.753559 2.516016 0.999623 3.410420 9.421130 0.498241 1.280989 -0.709182 0.002177 0.002212 -0.033690 0.033832 0.008659 0.000883 -0.001337 0.017620 0.032935 -0.017927 0.006841 0.011087 1.692408 1.454309 0.055148 -0.042041 1.411720 -0.157028 2.211193 -0.000056 80 H 6.830763 5.266713 17.280165 0.116062 1.236836 0.94549996E+01 0.97509908E+02 1.955644 1.840034 -1.279912 2.274858 0.993637 3.793872 11.155808 0.442280 1.342832 -0.695218 -0.021181 -0.016247 -0.024980 0.036559 0.005478 0.003071 0.001772 0.027830 0.042200 -0.022026 0.006458 0.015568 1.994151 2.085355 0.341570 0.395496 1.819638 0.165824 2.077462 -0.000082 81 H 10.837822 7.263113 16.860176 0.140517 1.020761 0.76182575E+01 0.74573494E+02 1.751075 1.669648 -1.005232 2.419456 0.997278 3.495077 10.072482 0.455986 1.372225 -0.690203 -0.002901 0.007204 -0.034364 0.035230 0.001612 0.005619 -0.001937 -0.012989 0.016831 -0.011485 0.003555 0.007930 1.799495 1.557193 0.126010 -0.021772 1.586779 -0.323937 2.254513 -0.000083 82 H 11.547463 6.307175 17.875673 0.122920 1.087926 0.87531188E+01 0.89343915E+02 1.851838 1.807869 -1.439482 2.195544 0.990443 3.999677 12.047751 0.428550 1.400239 -0.681846 0.008728 -0.022817 -0.004223 0.024792 0.006910 0.001480 0.009264 -0.029147 0.030755 -0.021267 0.001265 0.020002 1.863455 1.930033 -0.310872 0.018144 2.155231 -0.068837 1.505100 0.005628 83 H 13.232397 7.552913 19.166984 0.077250 1.425223 0.11256514E+02 0.12256239E+03 2.182159 2.026874 -1.824662 1.979314 0.989852 4.733436 14.808231 0.411028 1.368614 -0.684582 0.029091 -0.008985 0.008255 0.031546 0.021119 0.013311 -0.012321 0.037702 0.006674 -0.036718 0.007273 0.029445 2.244913 2.567178 -0.645846 0.231603 2.370004 -0.138781 1.797556 0.015262 84 H 11.512167 11.048625 19.442798 0.087859 1.647665 0.13101707E+02 0.14654543E+03 2.354314 2.159691 -1.581343 2.121492 0.989167 4.253811 13.010811 0.410181 1.335016 -0.696489 -0.003932 0.052328 -0.005248 0.052738 -0.009970 0.028791 -0.003462 -0.019028 -0.114605 -0.051737 0.015017 0.036721 2.414802 1.921647 -0.113232 -0.017866 3.372902 0.359629 1.949856 0.008591 85 H 6.897640 19.811050 15.984675 0.333129 0.496508 0.28040514E+01 0.21983387E+02 1.194257 1.100624 -1.097047 2.472912 0.999961 2.682153 7.576495 0.482252 1.620031 -0.643955 -0.006380 -0.015816 -0.001480 0.017119 -0.011526 0.001661 -0.001221 0.002210 -0.022530 -0.007980 -0.007536 0.015516 1.242301 1.276113 0.390026 0.078013 1.451248 0.100327 0.999543 0.000260 86 H 3.442318 12.795475 12.407451 0.074266 1.190808 0.85576272E+01 0.86999491E+02 1.963709 1.788441 -1.439781 2.178079 0.991520 4.193646 12.674600 0.429849 1.401610 -0.680560 0.026412 0.021759 0.020348 0.039814 0.001053 -0.004112 0.005746 0.039192 0.013163 -0.023084 0.004482 0.018601 2.048426 2.241699 0.618725 0.262543 2.231688 0.245452 1.671891 0.004167 87 H 0.386402 10.569650 12.162979 0.082682 1.374226 0.10461497E+02 0.11194083E+03 2.144111 1.963587 -1.775323 2.007739 0.990384 4.610751 14.341870 0.414165 1.382094 -0.682288 -0.026200 -0.004045 0.032899 0.042251 -0.020138 -0.026954 -0.006358 -0.006151 0.025322 -0.038383 0.007769 0.030614 2.221416 2.987517 0.490614 -0.375914 1.921641 -0.105807 1.755090 0.014867 88 H 2.140070 9.645913 9.264843 0.128518 1.085378 0.82702517E+01 0.81620702E+02 1.746340 1.682507 -0.762387 2.526100 0.999381 3.346676 9.301471 0.483502 1.283590 -0.710542 0.011046 0.003155 -0.032113 0.034106 0.002829 -0.003294 0.000233 -0.014443 0.021402 -0.011889 0.004150 0.007739 1.753701 1.482073 -0.052526 -0.096368 1.542401 -0.175906 2.236630 -0.000565 89 H 1.021735 9.046188 10.190491 0.117586 1.455952 0.12266334E+02 0.13471572E+03 2.170456 2.081793 -1.469747 2.179248 0.989649 4.052276 12.209052 0.420931 1.324926 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1.713249 1.645268 -0.858539 2.491023 0.999233 3.356455 9.447790 0.474749 1.324556 -0.700838 -0.012027 -0.014154 0.033673 0.038456 -0.008000 -0.002962 -0.005631 0.004762 0.024052 -0.014142 0.004180 0.009962 1.712282 1.455853 -0.023420 -0.114912 1.610858 -0.257623 2.070136 -0.000053 93 H 2.026751 8.116412 12.386556 0.113652 1.049936 0.77357653E+01 0.76574159E+02 1.805180 1.700422 -1.307538 2.256696 0.994077 3.874484 11.500926 0.441454 1.401657 -0.681530 -0.026646 0.004307 0.021790 0.034690 -0.010011 -0.003198 -0.003007 -0.002925 0.009579 -0.012909 0.004380 0.008528 1.843325 2.063887 -0.344350 -0.453472 1.657232 0.146415 1.808855 0.000638 94 H 5.890767 5.624938 12.871320 0.126186 1.117983 0.86080741E+01 0.86754859E+02 1.837219 1.754692 -1.202107 2.309838 0.994621 3.726944 10.849017 0.453097 1.341303 -0.695113 0.007605 0.012422 0.026702 0.030417 -0.000627 0.003293 0.003683 0.001160 0.010458 -0.005277 -0.001018 0.006295 1.883537 1.657697 0.232623 0.368144 1.904144 0.351762 2.088772 0.000012 95 H 6.273453 5.298913 11.387775 0.122987 1.093030 0.86171112E+01 0.86186608E+02 1.769620 1.728732 -0.803920 2.500140 0.998732 3.475663 9.822840 0.470872 1.300543 -0.706040 0.022445 0.002845 -0.024706 0.033499 -0.001292 -0.008258 -0.000952 0.002451 -0.010760 -0.009408 0.000762 0.008646 1.771982 1.899569 0.039481 -0.289946 1.689466 0.022274 1.726912 0.000147 96 H 3.865874 1.682450 13.648614 0.091958 1.151436 0.78969103E+01 0.79039099E+02 1.957676 1.744787 -1.479992 2.171645 0.991882 4.128295 12.562577 0.423314 1.445636 -0.672300 -0.019565 -0.040154 0.022725 0.050115 0.013652 0.007614 -0.007537 -0.019745 -0.007499 -0.021240 0.002561 0.018679 2.062875 1.723295 0.389957 -0.366130 2.167199 -0.665051 2.298131 0.004214 97 H 4.863459 3.234088 10.334667 0.093328 1.327098 0.10033672E+02 0.10613236E+03 2.102403 1.930369 -1.683544 2.066977 0.990781 4.349917 13.404966 0.415782 1.392682 -0.681730 0.006017 -0.004451 -0.042254 0.042912 0.013626 -0.006225 0.013642 -0.010918 0.010697 -0.023040 0.004328 0.018712 2.159266 1.581189 0.039442 -0.167458 1.843234 -0.028967 3.053375 0.007217 98 H 18.537988 15.880638 13.433396 0.138958 0.920522 0.60534409E+01 0.56788136E+02 1.707096 1.544345 -1.332249 2.269444 0.994683 3.673364 10.881923 0.441909 1.477467 -0.667520 0.036248 0.027173 0.028511 0.053527 0.000432 0.013102 0.000353 -0.001505 -0.000809 -0.013547 0.000861 0.012685 1.795511 1.855071 0.513638 0.382088 1.928019 0.375242 1.603442 -0.001435 99 H 16.786177 12.604287 12.495210 0.090132 1.153073 0.80767501E+01 0.81226469E+02 1.953746 1.761882 -1.438160 2.189910 0.991777 4.118391 12.527641 0.422568 1.441280 -0.673379 -0.010705 -0.049839 -0.006875 0.051437 0.002878 0.021443 0.001550 -0.002535 -0.049140 -0.029133 0.008504 0.020629 2.055792 1.738663 0.385949 -0.023453 2.891047 -0.154259 1.537668 0.002327 100 H 15.623257 16.969400 11.845375 0.127045 1.013202 0.73966052E+01 0.71021691E+02 1.668047 1.588515 -0.710057 2.548696 0.999622 3.290590 9.034389 0.498616 1.279327 -0.710808 -0.030604 0.007694 0.000879 0.031568 -0.004814 -0.002639 -0.001659 0.006389 -0.006120 -0.006481 -0.000596 0.007077 1.705299 2.279658 -0.089851 -0.134901 1.399223 0.001067 1.437014 -0.000509 101 H 17.038824 17.532900 12.225665 0.121970 1.436597 0.11795448E+02 0.12884905E+03 2.179242 2.062356 -1.538531 2.147476 0.989951 4.126520 12.579067 0.414663 1.352210 -0.692467 0.005079 0.016022 0.016133 0.023297 -0.024996 -0.000925 -0.000612 0.003432 0.046698 -0.032862 0.015551 0.017311 2.216229 2.007585 0.345993 0.282105 2.377643 0.445343 2.263460 0.009778 102 H 15.117963 16.353575 9.530209 0.096194 1.127377 0.83446576E+01 0.84282422E+02 1.895589 1.767088 -1.421833 2.195688 0.990473 4.086186 12.300448 0.432154 1.403263 -0.680514 -0.027268 -0.008779 0.013362 0.031609 -0.004882 -0.011201 -0.012857 0.022859 0.022160 -0.023731 0.003880 0.019851 1.965928 2.535655 0.352730 -0.315887 1.651431 -0.194803 1.710697 0.004683 103 H 15.502507 16.814438 7.313250 0.115896 1.027464 0.75588700E+01 0.74236764E+02 1.768104 1.674230 -1.202379 2.309770 0.994467 3.768882 11.067927 0.448476 1.390607 -0.684304 -0.024299 0.001268 -0.026687 0.036114 -0.008137 0.003683 0.002342 0.026955 0.061223 -0.026175 0.004999 0.021176 1.798269 2.079122 0.065964 0.420571 1.472096 0.007236 1.843589 0.003758 104 H 0.722645 17.782450 8.205466 0.110343 0.910967 0.67816916E+01 0.64868760E+02 1.635166 1.589307 -1.052886 2.377480 0.996334 3.704693 10.762248 0.458458 1.396718 -0.683059 0.037898 0.001660 -0.002110 0.037993 0.008803 0.000800 0.002530 0.026728 0.005915 -0.017240 0.002052 0.015188 1.643402 2.048547 0.200428 -0.220821 1.368986 -0.121539 1.512671 -0.000393 105 H 0.217351 17.677800 10.460037 0.087425 1.226228 0.97131477E+01 0.10233217E+03 2.013060 1.911235 -1.749825 2.020753 0.990373 4.587431 14.299830 0.412244 1.410261 -0.676801 0.027961 -0.004930 0.008604 0.029667 0.004977 -0.004097 -0.027452 0.038234 -0.016948 -0.038959 0.012682 0.026277 2.041311 2.248426 0.262121 0.509814 1.670741 0.145299 2.204766 0.012153 106 H 16.945939 18.056150 5.739857 0.134368 1.086264 0.83222289E+01 0.82788161E+02 1.783493 1.714710 -0.973747 2.429045 0.997368 3.478730 9.911051 0.464734 1.324870 -0.700465 -0.030363 0.011962 -0.007919 0.033581 0.003380 -0.001203 -0.004056 -0.002171 -0.013182 -0.006149 -0.001004 0.007153 1.797477 2.096038 -0.346247 0.246576 1.672131 -0.222674 1.624262 -0.000053 107 H 17.726173 16.699725 5.662545 0.149943 1.083908 0.83294967E+01 0.82259327E+02 1.745251 1.689852 -0.810375 2.517385 0.999364 3.239175 8.972501 0.482425 1.285612 -0.711065 -0.007590 -0.036001 -0.010407 0.038236 0.010274 -0.001667 0.006055 -0.012354 -0.020199 -0.012504 -0.003743 0.016247 1.748655 1.464235 0.013648 -0.036487 2.168563 0.283659 1.613169 0.000228 108 H 3.198959 18.291613 5.142260 0.110423 1.041058 0.72443786E+01 0.70255100E+02 1.776734 1.635049 -1.069957 2.383522 0.996948 3.622478 10.501952 0.456392 1.383859 -0.686513 0.053836 -0.011716 -0.007978 0.055671 -0.003433 -0.005031 0.001125 0.008178 -0.045903 -0.016220 0.002333 0.013886 1.836223 2.486976 -0.168329 -0.356325 1.441981 0.041545 1.579713 0.000330 109 H 0.117035 0.132825 6.032387 0.119548 0.987218 0.69788703E+01 0.66506694E+02 1.663928 1.567030 -0.892783 2.465630 0.999440 3.408456 9.537890 0.487108 1.319474 -0.700429 -0.028667 0.042018 0.005911 0.051208 0.000237 -0.007099 -0.003326 0.002627 -0.056949 -0.020939 0.008304 0.012635 1.672746 1.798359 -0.507739 -0.174002 1.867881 0.124354 1.351998 -0.000046 110 H 10.154188 9.547300 10.111090 0.057051 2.159931 0.18394580E+02 0.22406129E+03 2.744713 2.492043 -1.962057 1.883380 0.992028 5.313234 16.983563 0.397170 1.266055 -0.705473 0.001141 0.003272 -0.013903 0.014328 0.017595 -0.023371 0.031237 0.026180 -0.062697 -0.055185 0.020774 0.034411 2.797562 2.378402 -0.217510 0.312080 2.546811 -0.894934 3.467474 0.023797 111 H 12.506036 8.247225 12.894305 0.115559 1.083358 0.74192867E+01 0.73153341E+02 1.884391 1.696390 -1.482807 2.180373 0.992848 3.990888 12.077407 0.427084 1.454523 -0.670867 0.043101 -0.002063 0.026624 0.050704 0.007801 0.003748 -0.011366 0.024524 0.011572 -0.021996 0.009346 0.012650 1.974343 2.499440 -0.158628 0.612344 1.471398 -0.108144 1.952190 0.002650 112 H 7.986252 8.265337 10.806894 0.126740 1.085399 0.85851901E+01 0.85510034E+02 1.745495 1.714840 -0.741651 2.534264 0.999472 3.366873 9.395536 0.478752 1.284484 -0.710537 -0.018326 0.011998 -0.026214 0.034161 0.000175 0.004872 -0.003336 0.010404 -0.000605 -0.007317 -0.001015 0.008331 1.733676 1.719082 -0.025855 0.192602 1.503523 -0.145718 1.978424 0.000656 113 H 8.328069 6.973313 11.611351 0.128373 1.120881 0.86347617E+01 0.85875592E+02 1.767637 1.705054 -0.758269 2.527125 0.999435 3.324618 9.182371 0.487786 1.262576 -0.715694 -0.001206 -0.033680 0.002474 0.033792 -0.001244 -0.002142 0.001044 -0.011499 -0.024874 -0.008942 -0.001175 0.010117 1.789853 1.614328 0.204941 -0.037519 2.311506 0.092248 1.443723 0.000145 114 H 6.695151 9.965900 11.834928 0.116518 1.068509 0.80901226E+01 0.79972728E+02 1.755455 1.689973 -0.959620 2.429010 0.997769 3.528634 10.046402 0.468040 1.323841 -0.700070 0.000786 0.024267 -0.024172 0.034261 -0.006703 -0.009404 -0.008545 -0.004296 0.011428 -0.016742 0.004955 0.011786 1.753935 1.489209 0.054461 -0.108753 1.868588 -0.462351 1.904008 -0.000250 115 H 5.039940 10.247650 13.383247 0.105173 0.968434 0.70834831E+01 0.68606306E+02 1.711850 1.629857 -1.215654 2.299439 0.993907 3.818156 11.219564 0.449682 1.406318 -0.680804 -0.023363 0.024426 -0.007004 0.034518 -0.010803 -0.008909 -0.007559 0.000130 -0.016171 -0.018484 0.004908 0.013576 1.736997 1.937912 -0.512712 0.014819 1.860391 -0.085190 1.412688 -0.000371 116 H 6.579973 7.412038 15.585581 0.110307 1.007970 0.69283032E+01 0.65583468E+02 1.651487 1.529820 -0.975797 2.410432 0.998042 3.438989 9.439169 0.510803 1.266732 -0.711076 0.000502 -0.020617 0.023759 0.031461 -0.006890 -0.006883 -0.007638 0.002711 -0.003622 -0.014413 0.006647 0.007766 1.712841 1.386793 -0.101485 0.038876 1.624183 -0.528118 2.127547 -0.000003 117 H 8.242615 7.134313 14.083230 0.111940 1.244894 0.93750805E+01 0.95746067E+02 1.908746 1.789884 -1.219891 2.294734 0.995908 3.667721 10.467679 0.468009 1.281463 -0.708793 0.022391 -0.021063 0.010306 0.032422 -0.012528 0.000730 -0.007088 -0.010091 0.025003 -0.018124 0.002825 0.015299 1.938506 2.184164 -0.442978 0.123440 1.901282 -0.210800 1.730072 -0.000035 118 H 3.836150 8.215025 15.303498 0.140363 0.992310 0.75553834E+01 0.73012567E+02 1.649961 1.611599 -0.769285 2.528990 0.999352 3.284577 9.079298 0.491673 1.289106 -0.708678 -0.022600 -0.027476 -0.011004 0.037240 0.001376 0.002704 0.002272 -0.008812 -0.028103 -0.010254 0.000573 0.009680 1.652779 1.767403 0.311329 0.072282 1.724781 0.129774 1.466152 0.000018 119 H 4.831878 8.657775 16.417201 0.119228 1.092344 0.81923064E+01 0.80077320E+02 1.696628 1.627029 -0.797984 2.495061 0.999320 3.329238 8.992986 0.517115 1.211758 -0.726093 0.015588 -0.007470 0.027249 0.032269 -0.005045 0.003027 0.000348 -0.001829 0.024264 -0.009545 0.000734 0.008811 1.724505 1.546344 -0.145629 0.193904 1.485307 -0.222306 2.141864 -0.000063 120 H 1.709084 9.947787 15.320214 0.145617 0.919783 0.62272497E+01 0.58457011E+02 1.670293 1.541530 -1.183252 2.348483 0.996674 3.489843 10.127019 0.455960 1.430998 -0.677208 -0.051135 -0.025483 -0.004348 0.057298 0.003066 0.004475 -0.001137 0.008859 -0.048511 -0.016976 0.002982 0.013994 1.723989 2.146797 0.502721 0.044211 1.695575 0.006390 1.329594 -0.000436 121 H 3.917889 13.079237 15.679608 0.078447 1.353714 0.95857522E+01 0.10050966E+03 2.157352 1.905934 -1.549836 2.126325 0.990781 4.371409 13.529021 0.411058 1.421088 -0.676500 0.015613 0.045456 -0.009701 0.049031 0.004316 0.010038 -0.008343 0.007322 -0.085781 -0.032564 0.011781 0.020783 2.279557 1.774183 0.339812 0.031208 3.395511 0.051617 1.668976 0.004857 122 H 4.406464 18.887313 7.795924 0.105183 0.958190 0.64292475E+01 0.60933049E+02 1.722073 1.568632 -1.194521 2.320698 0.995052 3.720245 10.903498 0.450298 1.435203 -0.675643 0.018852 0.042215 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-1.452594 2.182332 0.989803 4.116356 12.480166 0.425110 1.408973 -0.679623 -0.003050 -0.015180 0.020567 0.025743 -0.005253 -0.004836 -0.010155 -0.007222 -0.037061 -0.018305 0.003648 0.014657 1.925807 1.772181 -0.014789 0.197579 1.775344 -0.323111 2.229895 0.005054 126 H 1.278098 14.355163 10.562422 0.116654 0.862133 0.62880317E+01 0.58974848E+02 1.576576 1.531248 -0.973305 2.425508 0.997082 3.551517 10.190197 0.467032 1.398323 -0.683397 0.000525 0.011225 0.036134 0.037841 0.008418 -0.000658 0.005652 0.010123 0.029852 -0.015873 0.004172 0.011700 1.583478 1.416076 0.041729 0.095948 1.328759 0.075718 2.005600 -0.000220 127 H 17.889651 13.375075 9.837366 0.105159 0.974556 0.73995362E+01 0.72415146E+02 1.710177 1.659450 -1.253092 2.274009 0.994931 3.880684 11.442679 0.448462 1.395581 -0.682473 -0.021031 -0.012422 0.023673 0.034015 0.012868 0.001874 -0.004844 0.009069 0.015812 -0.017401 0.006079 0.011322 1.718454 1.858714 0.230109 -0.353006 1.459135 -0.123940 1.837514 -0.000429 128 H 0.514583 13.962725 6.103430 0.105400 1.013287 0.73236450E+01 0.70285073E+02 1.664805 1.581676 -0.753619 2.515956 0.999622 3.410685 9.422004 0.498232 1.280970 -0.709185 -0.002176 -0.002222 -0.033683 0.033827 0.008664 -0.000883 0.001337 0.017624 0.032928 -0.017932 0.006847 0.011084 1.692554 1.454430 0.055164 0.042093 1.411806 0.157058 2.211425 -0.000049 129 H 2.457737 14.858287 6.832665 0.116023 1.237146 0.94580014E+01 0.97548168E+02 1.955907 1.840277 -1.280162 2.274699 0.993633 3.794434 11.157714 0.442271 1.342760 -0.695230 0.021180 0.016238 -0.024969 0.036547 0.005483 -0.003067 -0.001774 0.027818 0.042193 -0.022021 0.006457 0.015564 1.994417 2.085593 0.341608 -0.395526 1.819843 -0.165839 2.077814 -0.000098 130 H 17.027678 12.861888 6.412675 0.140522 1.021048 0.76210452E+01 0.74609229E+02 1.751527 1.670045 -1.006044 2.419060 0.997270 3.495950 10.076284 0.455885 1.372375 -0.690169 0.002923 -0.007206 -0.034360 0.035229 0.001607 -0.005646 0.001939 -0.013009 0.016810 -0.011506 0.003566 0.007940 1.799995 1.557617 0.126097 0.021850 1.587167 0.324065 2.255200 -0.000083 131 H 16.318037 13.817825 7.428172 0.122878 1.087788 0.87516385E+01 0.89324064E+02 1.851629 1.807678 -1.438804 2.195851 0.990447 3.999194 12.045552 0.428591 1.400181 -0.681860 -0.008741 0.022823 -0.004227 0.024802 0.006867 -0.001507 -0.009269 -0.029096 0.030622 -0.021202 0.001220 0.019981 1.863246 1.929832 -0.310804 -0.018140 2.154926 0.068830 1.504980 0.005570 132 H 14.633103 12.572088 8.719484 0.077167 1.425445 0.11258634E+02 0.12258995E+03 2.182299 2.026999 -1.824202 1.979467 0.989857 4.733670 14.808720 0.411040 1.368525 -0.684601 -0.029058 0.009020 0.008240 0.031522 0.021091 -0.013326 0.012294 0.037562 0.006538 -0.036640 0.007231 0.029409 2.245064 2.567385 -0.645893 -0.231611 2.370124 0.138777 1.797682 0.015194 133 H 16.353333 9.076375 8.995297 0.087817 1.647957 0.13104626E+02 0.14658670E+03 2.354589 2.159929 -1.581404 2.121430 0.989166 4.254415 13.013174 0.410158 1.335013 -0.696487 0.003933 -0.052319 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13.230539 1.837413 11.924777 0.107719 1.156869 0.85979633E+01 0.86433247E+02 1.860750 1.747873 -0.998938 2.401225 0.997637 3.658423 10.558335 0.457262 1.332464 -0.697827 0.007102 -0.010687 0.028529 0.031282 0.008134 0.005559 -0.009863 0.014232 0.005953 -0.018133 0.007921 0.010213 1.886389 1.514083 0.078031 0.103501 1.643850 -0.360536 2.501234 0.000723 140 H 14.644249 3.447413 11.205989 0.068455 1.933900 0.16485757E+02 0.19625818E+03 2.616353 2.407581 -1.903893 1.926343 0.990273 5.118480 16.411924 0.390214 1.318512 -0.695241 0.024360 -0.008217 0.003754 0.025981 0.010842 -0.002809 -0.036145 0.005778 -0.057025 -0.044827 0.008124 0.036703 2.674087 2.840541 0.563820 0.673464 2.420587 0.348737 2.761133 0.020979 141 H 12.699237 3.618475 7.678913 0.135221 1.030707 0.76657489E+01 0.74671946E+02 1.713506 1.645497 -0.858733 2.490916 0.999231 3.356862 9.449348 0.474714 1.324558 -0.700836 -0.012021 0.014131 -0.033678 0.038450 0.008005 0.002967 -0.005631 0.004774 0.024068 -0.014152 0.004186 0.009966 1.712547 1.456054 0.023428 0.114953 1.611078 -0.257671 2.070507 -0.000027 142 H 11.315251 1.946087 8.508444 0.113668 1.049916 0.77355709E+01 0.76572458E+02 1.805220 1.700448 -1.307700 2.256630 0.994075 3.874618 11.501686 0.441428 1.401735 -0.681514 -0.026647 -0.004309 -0.021799 0.034696 0.010014 0.003198 -0.003015 -0.002910 0.009554 -0.012909 0.004375 0.008534 1.843373 2.063936 0.344357 0.453509 1.657257 0.146424 1.808925 0.000642 143 H 15.179267 4.437562 8.023680 0.126201 1.117983 0.86080632E+01 0.86755026E+02 1.837252 1.754717 -1.202118 2.309843 0.994622 3.726902 10.849036 0.453082 1.341343 -0.695105 0.007608 -0.012428 -0.026701 0.030419 0.000627 -0.003293 0.003680 0.001153 0.010458 -0.005274 -0.001018 0.006293 1.883575 1.657716 -0.232620 -0.368165 1.904160 0.351777 2.088850 0.000024 144 H 15.561953 4.763588 9.507225 0.123003 1.092952 0.86163554E+01 0.86176932E+02 1.769521 1.728644 -0.803921 2.500159 0.998732 3.475484 9.822129 0.470890 1.300526 -0.706044 0.022447 -0.002858 0.024711 0.033506 0.001289 0.008267 -0.000960 0.002443 -0.010759 -0.009418 0.000767 0.008651 1.771881 1.899440 -0.039463 0.289899 1.689382 0.022272 1.726823 0.000149 145 H 13.154374 8.380050 7.246386 0.092040 1.150233 0.78868049E+01 0.78909745E+02 1.956147 1.743556 -1.478693 2.172358 0.991896 4.125001 12.548780 0.423521 1.445446 -0.672347 -0.019482 0.040143 -0.022863 0.050137 -0.013481 -0.007438 -0.007477 -0.019710 -0.007507 -0.020966 0.002414 0.018552 2.061196 1.722008 -0.389466 0.365685 2.165370 -0.664271 2.296211 0.004235 146 H 14.151959 6.828413 10.560333 0.093281 1.327752 0.10039909E+02 0.10621565E+03 2.103086 1.930957 -1.684099 2.066643 0.990779 4.351493 13.411256 0.415720 1.392665 -0.681727 0.006032 0.004465 0.042218 0.042880 -0.013643 0.006254 0.013680 -0.010917 0.010553 -0.023082 0.004339 0.018743 2.159989 1.581615 -0.039460 0.167535 1.843835 -0.028963 3.054516 0.007240 147 H 9.249488 14.306863 7.461604 0.138836 0.920899 0.60564145E+01 0.56822320E+02 1.707458 1.544642 -1.332261 2.269339 0.994682 3.674197 10.884563 0.441907 1.477310 -0.667546 0.036225 -0.027135 -0.028552 0.053514 -0.000437 -0.013101 0.000361 -0.001472 -0.000847 -0.013540 0.000850 0.012690 1.795905 1.855489 -0.513798 -0.382223 1.928437 0.375374 1.603788 -0.001420 148 H 7.497677 17.583213 8.399790 0.090172 1.152904 0.80753627E+01 0.81209364E+02 1.953595 1.761764 -1.438167 2.189939 0.991778 4.118065 12.526575 0.422569 1.441334 -0.673370 -0.010710 0.049844 0.006872 0.051443 -0.002874 -0.021442 0.001554 -0.002533 -0.049140 -0.029132 0.008503 0.020630 2.055612 1.738541 -0.385907 0.023446 2.890739 -0.154217 1.537555 0.002345 149 H 6.334757 13.218100 9.049625 0.127140 1.012882 0.73937378E+01 0.70987356E+02 1.667722 1.588232 -0.710125 2.548749 0.999624 3.289871 9.032015 0.498648 1.279367 -0.710802 -0.030625 -0.007682 -0.000885 0.031586 0.004810 0.002637 -0.001653 0.006391 -0.006116 -0.006473 -0.000601 0.007074 1.704955 2.279092 0.089869 0.134882 1.398992 0.001076 1.436782 -0.000478 150 H 7.750324 12.654600 8.669336 0.121990 1.434480 0.11773492E+02 0.12854654E+03 2.177098 2.060458 -1.536074 2.148755 0.989965 4.122644 12.563302 0.414856 1.352239 -0.692478 0.005105 -0.016079 -0.016136 0.023345 0.024876 0.000933 -0.000612 0.003440 0.046380 -0.032690 0.015445 0.017245 2.213995 2.005731 -0.345485 -0.281690 2.375154 0.444658 2.261101 0.009685 151 H 5.829463 13.833925 11.364791 0.096230 1.127525 0.83461276E+01 0.84302310E+02 1.895846 1.767311 -1.422609 2.195353 0.990460 4.086784 12.303250 0.432095 1.403370 -0.680490 -0.027266 0.008763 -0.013383 0.031613 0.004928 0.011239 -0.012899 0.022876 0.022160 -0.023801 0.003909 0.019892 1.966209 2.536053 -0.352799 0.315988 1.651638 -0.194859 1.710936 0.004708 152 H 6.214006 13.373063 13.581750 0.115884 1.027853 0.75626709E+01 0.74285263E+02 1.768679 1.674745 -1.203525 2.309218 0.994452 3.770196 11.073512 0.448358 1.390764 -0.684268 -0.024291 -0.001287 0.026689 0.036111 0.008195 -0.003690 0.002354 0.026965 0.061309 -0.026225 0.005019 0.021206 1.798862 2.079887 -0.066007 -0.420772 1.472527 0.007239 1.844173 0.003763 153 H 10.011145 12.405050 12.689533 0.110335 0.911076 0.67826969E+01 0.64881187E+02 1.635329 1.589447 -1.053223 2.377316 0.996329 3.705062 10.763773 0.458426 1.396757 -0.683050 0.037899 -0.001655 0.002128 0.037995 -0.008805 -0.000790 0.002529 0.026729 0.005914 -0.017242 0.002055 0.015187 1.643574 2.048817 -0.200476 0.220839 1.369117 -0.121556 1.512788 -0.000405 154 H 9.505851 12.509700 10.434963 0.087539 1.223372 0.96848488E+01 0.10195867E+03 2.010202 1.908705 -1.746645 2.022581 0.990366 4.580038 14.271074 0.412438 1.410640 -0.676762 0.027970 0.004807 -0.008722 0.029690 -0.005063 0.004008 -0.027200 0.038138 -0.016476 -0.038673 0.012547 0.026126 2.038332 2.244975 -0.261494 -0.508634 1.668641 0.144953 2.201381 0.011927 155 H 7.657439 12.131350 15.155143 0.134345 1.086437 0.83238864E+01 0.82808208E+02 1.783619 1.714831 -0.973880 2.428959 0.997366 3.478981 9.911758 0.464741 1.324792 -0.700480 -0.030360 -0.011963 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12.567340 13.083263 9.920946 0.091058 1.231136 0.91877228E+01 0.95626583E+02 2.031400 1.869447 -1.731332 2.032265 0.991420 4.541103 14.149900 0.412559 1.426428 -0.673701 -0.023056 -0.008537 -0.034278 0.042183 -0.019514 0.012847 0.019745 -0.005179 -0.006205 -0.034747 0.011037 0.023709 2.091617 1.766583 -0.095175 0.319049 1.668906 -0.059909 2.839361 0.007514 173 H 13.499906 15.663288 12.112832 0.127471 1.103450 0.84323207E+01 0.84588824E+02 1.834191 1.748894 -1.035594 2.396129 0.995928 3.632546 10.566935 0.448879 1.360227 -0.692335 0.019555 0.017906 0.023677 0.035547 0.008564 0.009877 0.005212 -0.006503 0.004621 -0.012712 -0.003090 0.015802 1.878229 2.250189 0.312533 0.227092 1.734967 0.181435 1.649529 -0.000264 174 H 12.914730 15.496250 10.668987 0.109635 1.111142 0.87558077E+01 0.89530695E+02 1.887232 1.813762 -1.452303 2.182489 0.989807 4.115760 12.477738 0.425143 1.408950 -0.679630 -0.003024 0.015191 -0.020569 0.025749 0.005236 0.004799 -0.010145 -0.007220 -0.036983 -0.018258 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183 H 11.679360 9.748550 15.357825 0.333126 0.496515 0.28040975E+01 0.21983828E+02 1.194266 1.100631 -1.097034 2.472914 0.999961 2.682173 7.576553 0.482252 1.620025 -0.643956 0.006382 -0.015813 0.001478 0.017117 0.011525 0.001660 0.001221 0.002214 -0.022525 -0.007980 -0.007536 0.015515 1.242311 1.276121 -0.390029 0.078017 1.451260 -0.100332 0.999550 0.000257 184 H 15.134682 2.732975 18.935049 0.074278 1.190704 0.85567063E+01 0.86987624E+02 1.963588 1.788341 -1.439699 2.178131 0.991521 4.193391 12.673568 0.429863 1.401603 -0.680562 -0.026423 0.021756 -0.020352 0.039821 -0.001059 -0.004114 -0.005751 0.039190 0.013146 -0.023083 0.004479 0.018604 2.048293 2.241518 -0.618662 0.262513 2.231561 -0.245439 1.671799 0.004215 185 H 18.190598 0.507150 19.179520 0.082675 1.374229 0.10461511E+02 0.11194081E+03 2.144100 1.963577 -1.775287 2.007752 0.990384 4.610732 14.341713 0.414171 1.382078 -0.682291 0.026194 -0.004056 -0.032904 0.042253 0.020137 -0.026958 0.006355 -0.006172 0.025292 -0.038385 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H 14.711126 11.744950 17.693886 0.091932 1.151582 0.78979702E+01 0.79052093E+02 1.957813 1.744878 -1.480017 2.171610 0.991882 4.128526 12.563331 0.423313 1.445593 -0.672307 0.019570 -0.040147 -0.022723 0.050111 -0.013650 0.007614 0.007533 -0.019751 -0.007485 -0.021239 0.002563 0.018676 2.063042 1.723386 -0.390003 -0.366182 2.167376 0.665168 2.298363 0.004215 195 H 13.713541 13.296587 0.112833 0.093201 1.329834 0.10059372E+02 0.10647721E+03 2.105365 1.932860 -1.686782 2.065232 0.990755 4.356711 13.432541 0.415489 1.392712 -0.681695 -0.006069 -0.004560 0.042080 0.042760 -0.013764 -0.006457 -0.013984 -0.010850 0.009922 -0.023422 0.004438 0.018984 2.162409 1.583023 -0.039536 -0.167828 1.845737 0.029000 3.058468 0.007388 196 H 0.039012 5.818138 17.909105 0.139219 0.920040 0.60503041E+01 0.56756802E+02 1.707186 1.544453 -1.334689 2.268561 0.994654 3.673647 10.885991 0.441634 1.478438 -0.667346 -0.036203 0.027143 -0.028497 0.053474 -0.000384 0.013034 -0.000327 -0.001497 -0.000700 -0.013468 0.000844 0.012625 1.795595 1.855138 -0.513599 0.382063 1.928122 -0.375212 1.603525 -0.001399 197 H 1.790823 2.541788 18.847290 0.090295 1.152405 0.80711339E+01 0.81158358E+02 1.953289 1.761494 -1.438509 2.189913 0.991772 4.117293 12.524656 0.422521 1.441648 -0.673315 0.010714 -0.049794 0.006893 0.051397 -0.002833 0.021443 -0.001531 -0.002488 -0.049083 -0.029116 0.008500 0.020616 2.055308 1.738293 -0.385804 -0.023464 2.890271 0.154189 1.537362 0.002381 198 H 2.953743 6.906900 19.497125 0.127229 1.013052 0.73958004E+01 0.71016602E+02 1.668369 1.588804 -0.712049 2.547938 0.999613 3.290704 9.036769 0.498362 1.279931 -0.710679 0.030553 0.007712 -0.000932 0.031525 0.004807 -0.002655 0.001651 0.006241 -0.006041 -0.006457 -0.000564 0.007022 1.705641 2.280081 0.089838 -0.134968 1.399537 -0.001053 1.437306 -0.000416 199 H 1.538176 7.470400 19.116836 0.122237 1.437074 0.11801727E+02 0.12894457E+03 2.180351 2.063382 -1.541639 2.146227 0.989922 4.128048 12.588162 0.414385 1.352835 -0.692334 -0.005028 0.015994 -0.016149 0.023279 0.025099 -0.000960 0.000660 0.003534 0.046807 -0.032989 0.015593 0.017396 2.217374 2.008552 -0.346114 0.282175 2.378913 -0.445547 2.264658 0.009888 200 H 3.459037 6.291075 0.917291 0.096443 1.122582 0.82996179E+01 0.83699089E+02 1.889423 1.761786 -1.412086 2.200596 0.990629 4.071294 12.239023 0.433076 1.402425 -0.680738 0.027411 -0.009024 -0.013179 0.031725 0.004408 -0.010762 0.012473 0.022832 0.021873 -0.023071 0.003671 0.019400 1.959235 2.525973 -0.350970 -0.314231 1.646430 0.193761 1.705301 0.004817 201 H 3.074494 6.751938 3.134250 0.116086 1.024337 0.75285176E+01 0.73851095E+02 1.763559 1.670157 -1.195674 2.313169 0.994558 3.758916 11.025665 0.449389 1.389429 -0.684572 0.024409 0.001136 0.026643 0.036152 0.007813 0.003596 -0.002236 0.026936 0.060563 -0.025873 0.004939 0.020934 1.793542 2.073216 -0.065738 0.418986 1.468694 -0.007259 1.838717 0.003952 202 H 17.854355 7.719950 2.242034 0.110422 0.910656 0.67788224E+01 0.64834562E+02 1.634825 1.589004 -1.052744 2.377628 0.996337 3.703819 10.759206 0.458487 1.396777 -0.683050 -0.037908 0.001674 0.002113 0.038004 -0.008802 0.000796 -0.002530 0.026714 0.005875 -0.017228 0.002041 0.015187 1.643035 2.047981 -0.200338 -0.220768 1.368733 0.121507 1.512389 -0.000353 203 H 18.359649 7.615300 -0.012537 0.087495 1.225753 0.97088622E+01 0.10227669E+03 2.012634 1.910901 -1.749859 2.020814 0.990372 4.586558 14.296826 0.412248 1.410390 -0.676780 -0.027952 -0.004941 -0.008627 0.029667 -0.004975 -0.004123 0.027480 0.038240 -0.016963 -0.038988 0.012683 0.026306 2.040828 2.247786 -0.261992 0.509552 1.670434 -0.145224 2.204265 0.012219 204 H 1.631061 7.993650 4.707644 0.134363 1.086529 0.83245059E+01 0.82815198E+02 1.783660 1.714840 -0.974146 2.428841 0.997363 3.478956 9.911457 0.464766 1.324707 -0.700497 0.030336 0.011978 0.007938 0.033567 -0.003389 -0.001197 0.004030 -0.002217 -0.013098 -0.006106 -0.001037 0.007143 1.797661 2.096310 0.346315 0.246686 1.672262 0.222701 1.624411 -0.000100 205 H 0.850827 6.637225 4.784955 0.149930 1.083752 0.83274872E+01 0.82231153E+02 1.744779 1.689398 -0.810371 2.517354 0.999365 3.238711 8.969561 0.482617 1.285231 -0.711147 0.007575 -0.035988 0.010436 0.038228 -0.010283 -0.001627 -0.006084 -0.012344 -0.020081 -0.012488 -0.003763 0.016251 1.748188 1.463876 -0.013633 -0.036437 2.167955 -0.283560 1.612731 0.000238 206 H 15.378041 8.229112 5.305241 0.110563 1.040656 0.72409822E+01 0.70215117E+02 1.776420 1.634782 -1.070143 2.383586 0.996941 3.621673 10.499672 0.456372 1.384056 -0.686477 -0.053913 -0.011633 0.007971 0.055727 0.003355 -0.005030 -0.001138 0.008207 -0.045872 -0.016210 0.002364 0.013846 1.835883 2.486444 0.168248 -0.356204 1.441769 -0.041525 1.579435 0.000352 207 H 18.459965 10.195325 4.415114 0.119550 0.987168 0.69783901E+01 0.66500738E+02 1.663853 1.566962 -0.892708 2.465670 0.999440 3.408306 9.537261 0.487127 1.319450 -0.700435 0.028660 0.042028 -0.005904 0.051211 -0.000234 -0.007100 0.003331 0.002620 -0.056945 -0.020939 0.008308 0.012631 1.672675 1.798275 0.507709 -0.173988 1.867801 -0.124343 1.351950 -0.000046 208 H 8.422812 19.609800 0.336410 0.057246 2.157303 0.18367138E+02 0.22364566E+03 2.742727 2.490366 -1.961725 1.883716 0.992027 5.309688 16.969667 0.397257 1.266240 -0.705441 -0.001133 0.003287 0.014012 0.014437 -0.017565 -0.023311 -0.031198 0.026260 -0.062095 -0.055048 0.020719 0.034328 2.795519 2.376765 0.217379 0.311833 2.545027 0.893972 3.464765 0.023986 209 H 6.070964 18.309725 18.448196 0.115538 1.083435 0.74199811E+01 0.73162173E+02 1.884502 1.696484 -1.482892 2.180319 0.992845 3.991192 12.078638 0.427065 1.454548 -0.670862 -0.043099 -0.002063 -0.026628 0.050703 -0.007802 0.003747 0.011370 0.024543 0.011580 -0.022007 0.009349 0.012658 1.974466 2.499619 0.158639 0.612387 1.471466 0.108151 1.952315 0.002669 210 H 10.590748 18.327838 20.535606 0.126812 1.084423 0.85745806E+01 0.85372617E+02 1.744017 1.713435 -0.740937 2.534661 0.999478 3.364759 9.385971 0.479123 1.283967 -0.710653 0.018339 0.011989 0.026253 0.034194 -0.000180 0.004889 0.003301 0.010395 -0.000416 -0.007294 -0.001038 0.008333 1.732208 1.717597 0.025844 0.192400 1.502379 0.145570 1.976647 0.000686 211 H 10.248931 17.035813 19.731148 0.128369 1.120878 0.86345792E+01 0.85871109E+02 1.767427 1.704871 -0.758266 2.527109 0.999435 3.324455 9.181005 0.487896 1.262331 -0.715747 0.001218 -0.033665 -0.002460 0.033777 0.001239 -0.002134 -0.001048 -0.011476 -0.024791 -0.008912 -0.001179 0.010092 1.789624 1.614167 -0.204927 -0.037499 2.311130 -0.092273 1.443576 0.000188 212 H 11.881849 20.028400 19.507572 0.116542 1.068166 0.80867121E+01 0.79929856E+02 1.755025 1.689575 -0.959213 2.429224 0.997774 3.527971 10.043639 0.468117 1.323775 -0.700085 -0.000787 0.024271 0.024185 0.034273 0.006695 -0.009402 0.008550 -0.004306 0.011439 -0.016739 0.004945 0.011794 1.753508 1.488860 -0.054452 -0.108700 1.868111 0.462195 1.903553 -0.000193 213 H 13.537060 0.185150 17.959252 0.105159 0.968482 0.70839304E+01 0.68611510E+02 1.711879 1.629888 -1.215627 2.299437 0.993907 3.818246 11.219787 0.449688 1.406282 -0.680810 0.023360 0.024421 0.007009 0.034514 0.010805 -0.008908 0.007561 0.000129 -0.016159 -0.018485 0.004910 0.013575 1.737019 1.937915 0.512712 0.014829 1.860427 0.085202 1.412716 -0.000345 214 H 11.997027 17.474538 15.756920 0.110325 1.007849 0.69272527E+01 0.65570861E+02 1.651344 1.529697 -0.975643 2.410521 0.998044 3.438707 9.438120 0.510829 1.266721 -0.711080 -0.000503 -0.020612 -0.023768 0.031465 0.006889 -0.006880 0.007637 0.002712 -0.003594 -0.014410 0.006648 0.007762 1.712694 1.386675 0.101466 0.038867 1.624030 0.528052 2.127376 -0.000036 215 H 10.334385 17.196813 17.259270 0.111923 1.245127 0.93773079E+01 0.95774644E+02 1.908977 1.790089 -1.220091 2.294614 0.995905 3.668161 10.469304 0.467984 1.281452 -0.708794 -0.022386 -0.021055 -0.010308 0.032414 0.012524 0.000729 0.007089 -0.010085 0.025016 -0.018122 0.002824 0.015298 1.938740 2.184447 0.443049 0.123465 1.901491 0.210844 1.730284 -0.000037 216 H 14.740849 18.277525 16.039002 0.140357 0.992324 0.75555283E+01 0.73014268E+02 1.649975 1.611614 -0.769240 2.529007 0.999352 3.284569 9.079274 0.491671 1.289106 -0.708679 0.022594 -0.027478 0.011002 0.037237 -0.001376 0.002706 -0.002274 -0.008809 -0.028118 -0.010259 0.000577 0.009682 1.652790 1.767403 -0.311330 0.072296 1.724788 -0.129786 1.466178 -0.000018 217 H 13.745122 18.720275 14.925299 0.119273 1.092197 0.81910686E+01 0.80064309E+02 1.696683 1.627073 -0.797735 2.495230 0.999322 3.329098 8.993332 0.517015 1.212006 -0.726037 -0.015597 -0.007472 -0.027259 0.032282 0.005048 0.003036 -0.000350 -0.001830 0.024236 -0.009546 0.000739 0.008806 1.724570 1.546376 0.145635 0.193932 1.485342 0.222327 2.141992 -0.000141 218 H 16.867916 20.010288 16.022286 0.145606 0.919785 0.62272586E+01 0.58456934E+02 1.670277 1.541519 -1.183151 2.348527 0.996675 3.489783 10.126728 0.455969 1.430975 -0.677213 0.051130 -0.025486 0.004348 0.057295 -0.003066 0.004476 0.001137 0.008856 -0.048513 -0.016976 0.002984 0.013993 1.723969 2.146762 -0.502709 0.044213 1.695558 -0.006395 1.329587 -0.000444 219 H 14.659111 3.016738 15.662892 0.078441 1.353620 0.95849025E+01 0.10049771E+03 2.157198 1.905811 -1.549649 2.126413 0.990784 4.371044 13.527327 0.411088 1.421029 -0.676513 -0.015616 0.045455 0.009688 0.049030 -0.004319 0.010040 0.008333 0.007326 -0.085698 -0.032537 0.011762 0.020776 2.279397 1.774057 -0.339779 0.031203 3.395257 -0.051607 1.668876 0.004863 220 H 14.170536 8.824813 2.651576 0.105262 0.957740 0.64255420E+01 0.60888716E+02 1.721512 1.568163 -1.194145 2.320932 0.995055 3.719198 10.899349 0.450376 1.435172 -0.675651 -0.018771 0.042216 0.027586 0.053810 -0.003481 -0.001081 0.005063 -0.030567 0.013276 -0.017900 0.002102 0.015798 1.809121 1.537877 -0.262676 -0.209824 1.988300 0.583874 1.901185 -0.000443 221 H 15.298159 7.041737 20.368446 0.091138 1.231120 0.91877754E+01 0.95629278E+02 2.031521 1.869556 -1.731899 2.032035 0.991417 4.541575 14.152502 0.412504 1.426585 -0.673668 0.023102 0.008532 -0.034300 0.042225 -0.019580 -0.012858 -0.019735 -0.005118 -0.006125 -0.034791 0.011070 0.023722 2.091744 1.766685 -0.095169 -0.319077 1.669015 0.059881 2.839532 0.007575 222 H 14.365594 4.461713 1.665331 0.127476 1.103245 0.84303121E+01 0.84563343E+02 1.833953 1.748678 -1.035235 2.396311 0.995930 3.632144 10.565312 0.448911 1.360213 -0.692339 -0.019593 -0.017897 0.023666 0.035556 0.008553 -0.009870 -0.005217 -0.006442 0.004517 -0.012675 -0.003116 0.015791 1.877970 2.249807 0.312500 -0.227053 1.734767 -0.181425 1.649336 -0.000177 223 H 14.950770 4.628750 0.221487 0.109648 1.111125 0.87556831E+01 0.89529293E+02 1.887223 1.813755 -1.452499 2.182407 0.989805 4.115803 12.477946 0.425141 1.408959 -0.679628 0.003025 -0.015181 -0.020566 0.025740 0.005249 -0.004837 0.010153 -0.007195 -0.037078 -0.018308 0.003662 0.014646 1.925543 1.771924 0.014797 0.197536 1.775135 0.323048 2.229568 0.005110 224 H 17.298902 4.292662 20.780078 0.116680 0.861998 0.62867266E+01 0.58959449E+02 1.576414 1.531093 -0.973146 2.425613 0.997084 3.551103 10.188680 0.467055 1.398330 -0.683397 -0.000521 0.011224 -0.036150 0.037855 -0.008411 -0.000677 -0.005662 0.010131 0.029869 -0.015879 0.004175 0.011704 1.583316 1.415912 -0.041719 0.095919 1.328644 -0.075724 2.005391 -0.000163 225 H 0.687349 3.312575 0.610134 0.105154 0.974579 0.73997134E+01 0.72417827E+02 1.710259 1.659509 -1.253251 2.273959 0.994922 3.880831 11.443452 0.448435 1.395648 -0.682460 0.021034 -0.012419 -0.023725 0.034052 -0.012849 0.001832 0.004815 0.009066 0.015902 -0.017376 0.006077 0.011300 1.718537 1.858765 -0.230108 -0.353062 1.459210 0.123932 1.837637 -0.000370 226 H 18.062417 3.900225 4.344070 0.105396 1.013383 0.73244540E+01 0.70294932E+02 1.664923 1.581770 -0.753751 2.515892 0.999621 3.410865 9.422709 0.498213 1.280981 -0.709182 0.002160 -0.002226 0.033688 0.033830 -0.008667 -0.000884 -0.001333 0.017620 0.032932 -0.017933 0.006847 0.011086 1.692680 1.454502 -0.055173 0.042119 1.411909 -0.157071 2.211629 -0.000028 227 H 16.119263 4.795788 3.614835 0.116055 1.237084 0.94574778E+01 0.97542166E+02 1.955918 1.840289 -1.280126 2.274745 0.993635 3.794260 11.157448 0.442243 1.342851 -0.695213 -0.021183 0.016236 0.024970 0.036549 -0.005478 -0.003065 0.001773 0.027807 0.042185 -0.022013 0.006454 0.015559 1.994418 2.085543 -0.341608 -0.395523 1.819871 0.165853 2.077840 -0.000059 228 H 1.549322 2.799388 4.034825 0.140552 1.020881 0.76195178E+01 0.74589125E+02 1.751198 1.669775 -1.006003 2.419121 0.997271 3.495336 10.073543 0.455972 1.372208 -0.690204 -0.002933 -0.007229 0.034371 0.035245 -0.001591 -0.005638 -0.001947 -0.012979 0.016802 -0.011484 0.003543 0.007941 1.799624 1.557388 -0.126139 0.022015 1.586848 -0.323795 2.254637 -0.000049 229 H 2.258963 3.755325 3.019327 0.123036 1.083715 0.87083420E+01 0.88760409E+02 1.846477 1.802858 -1.431170 2.199786 0.990523 3.987304 11.996384 0.429342 1.399647 -0.682015 0.008981 0.022889 0.004200 0.024944 -0.006540 -0.001633 0.009198 -0.028379 0.029712 -0.020581 0.000949 0.019632 1.857983 1.924218 0.309570 -0.018139 2.148361 -0.068619 1.501371 0.005562 230 H 3.943897 2.509588 1.728016 0.077932 1.413623 0.11143343E+02 0.12102052E+03 2.171333 2.017581 -1.814745 1.985064 0.989901 4.706820 14.704760 0.411704 1.369865 -0.684446 0.029296 0.009587 -0.008040 0.031856 -0.020404 -0.013205 -0.011853 0.036084 0.004791 -0.035333 0.006610 0.028724 2.233427 2.553119 0.640965 -0.229761 2.357654 -0.137775 1.789509 0.015073 231 H 2.223667 19.138875 1.452203 0.087881 1.647319 0.13099276E+02 0.14651263E+03 2.354044 2.159551 -1.581310 2.121539 0.989166 4.253603 13.010267 0.410173 1.335091 -0.696474 -0.003949 -0.052331 0.005240 0.052740 0.009963 -0.028816 -0.003454 -0.019034 -0.114621 -0.051761 0.015039 0.036722 2.414448 1.921540 0.113120 0.017874 3.372090 0.359499 1.949715 0.008623 232 H 16.186140 10.376450 4.910325 0.333235 0.496263 0.28023856E+01 0.21967513E+02 1.193983 1.100388 -1.097145 2.472986 0.999961 2.681507 7.574691 0.482234 1.620300 -0.643915 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8.439448 6.808752 -0.269009 1.916415 0.996936 29.526680 87.356119 0.613516 0.427591 -1.046825 -0.038368 -0.013829 0.042403 0.058834 0.018512 -0.002992 -0.054440 -0.093403 0.077731 -0.064057 -0.022031 0.086088 9.408291 8.512812 -2.640335 -0.867100 11.788105 -1.114176 7.923957 0.003156 236 C 6.410923 11.783187 0.196413 0.111876 29.798053 0.36915372E+03 0.83273351E+04 8.525305 6.498804 -0.002083 2.024431 0.999389 25.586216 71.946057 0.632873 0.429033 -1.056765 0.022734 -0.023056 -0.017283 0.036703 -0.026737 -0.028996 0.016496 -0.006103 -0.066554 -0.039771 -0.012049 0.051821 9.674337 9.545928 -5.437782 1.037388 11.000741 1.002628 8.476341 -0.000802 237 C 5.441203 12.250088 20.274419 -0.137551 32.056188 0.41303397E+03 0.96872768E+04 8.987930 6.918507 0.014616 1.983674 0.998817 29.897227 88.821148 0.600924 0.434581 -1.041984 -0.019011 0.022511 0.012795 0.032123 0.022895 -0.001532 0.030530 0.043808 0.008201 -0.049297 0.013633 0.035664 9.901677 9.849322 -5.116215 1.344940 10.345833 0.773514 9.509877 0.003743 238 C 4.614527 13.210050 20.694408 -0.181405 34.452998 0.48018999E+03 0.11779080E+05 9.526086 7.526617 -0.435467 1.811236 0.998204 33.013385 102.689501 0.564404 0.442403 -1.029909 0.017922 -0.043362 0.013316 0.048772 0.000946 0.018295 0.055828 0.073744 -0.124127 -0.087318 0.024229 0.063090 10.313884 9.466741 -4.519067 0.733175 11.197144 1.997127 10.277768 0.017299 239 C 4.768716 13.773550 1.082361 0.101294 30.779149 0.41931014E+03 0.97695228E+04 8.774309 6.988021 0.061086 2.038665 0.999589 26.495817 75.835851 0.601955 0.436721 -1.051582 -0.022037 0.020246 0.005587 0.030442 -0.040107 -0.020106 0.028989 0.005993 -0.082875 -0.043237 -0.023464 0.066701 9.846796 8.702669 -4.623305 0.515745 12.017201 2.041182 8.820517 0.000975 240 C 5.755155 13.330800 1.916071 -0.122683 29.272888 0.41458965E+03 0.96753400E+04 8.356330 6.880005 0.132461 2.035332 0.998201 28.866012 83.902070 0.613011 0.428144 -1.052101 0.048461 -0.017021 -0.004301 0.051542 0.011095 -0.005852 0.007845 0.006337 -0.007357 -0.016929 0.004164 0.012765 8.979285 8.807260 -4.153750 1.021939 9.929913 0.927738 8.200681 -0.000780 241 C 6.568827 12.324550 1.406233 -0.123020 30.162556 0.42230991E+03 0.99365974E+04 8.617260 7.009957 -0.085535 1.960421 0.998624 29.375500 86.742365 0.596580 0.436346 -1.043379 -0.020031 0.051670 0.014041 0.057168 0.014094 0.004006 -0.012320 0.010421 -0.026218 -0.022291 0.002302 0.019990 9.259840 8.838374 -4.038701 0.739203 9.991730 2.006404 8.949417 0.002378 242 C 3.752554 14.797913 1.571304 -0.184515 31.917925 0.42453689E+03 0.99892589E+04 8.972791 6.952059 -0.261652 1.916403 0.996837 29.492440 86.723022 0.609741 0.426916 -1.050446 0.066381 0.042892 -0.005726 0.079240 0.024311 0.024770 0.007017 -0.032413 -0.025474 -0.038435 -0.002292 0.040726 10.766953 7.822308 0.029841 -0.797804 17.710314 0.739608 6.768238 0.000797 243 C 5.058517 17.860937 2.572174 0.137454 26.779264 0.32492365E+03 0.72248390E+04 8.240885 6.303560 -0.185385 1.963450 0.997038 26.785196 79.178962 0.600672 0.458587 -1.021272 0.001381 0.000555 -0.059641 0.059660 -0.019736 -0.022853 0.043422 0.040168 -0.123499 -0.069264 0.005077 0.064187 9.320668 5.381089 2.512688 1.366906 11.554264 1.537317 11.026650 0.004111 244 C 4.545792 17.059963 0.794010 0.081485 25.960893 0.31486229E+03 0.68961508E+04 7.843564 6.044422 0.239696 2.104625 0.997817 26.153258 74.935126 0.642687 0.435131 -1.042287 0.022044 0.040844 0.023445 0.051999 -0.022126 0.006588 -0.007513 0.056726 -0.031321 -0.031955 -0.010665 0.042619 8.925617 4.377607 1.528395 0.377960 11.454320 -1.156723 10.944924 0.001785 245 C 9.894110 4.876287 2.605607 0.108648 24.682121 0.30354614E+03 0.65601419E+04 7.572084 5.937798 0.443000 2.194274 0.998186 24.887340 69.868689 0.650669 0.435569 -1.046409 -0.002568 0.045677 0.014274 0.047924 -0.007729 0.022383 -0.013489 0.054954 0.057370 -0.040244 -0.003484 0.043728 8.473397 8.130716 1.460464 -3.365352 10.395802 -0.320487 6.893672 -0.000135 246 C 10.854541 6.619113 2.079052 0.108006 27.352428 0.35396894E+03 0.80626866E+04 8.411980 6.626182 -0.350669 1.892153 0.997479 28.173430 85.038633 0.578094 0.465150 -1.014908 -0.026373 -0.030912 0.001330 0.040655 0.007108 0.004889 -0.039761 -0.019546 -0.120073 -0.058820 0.010502 0.048318 9.357550 8.243857 1.383905 -2.014495 13.348971 1.541276 6.479823 0.009501 247 C 11.289243 3.278362 1.270416 -0.173038 28.228616 0.39610798E+03 0.91836060E+04 8.226359 6.710352 -0.252570 1.926483 0.997066 29.127701 85.730963 0.619724 0.426293 -1.048154 -0.019972 0.063703 -0.013932 0.068198 -0.037356 -0.005262 0.014686 -0.031282 -0.004092 -0.040208 -0.005827 0.046034 9.083177 7.109265 -0.549126 0.144232 9.367704 2.052258 10.772562 0.003515 248 C 10.962288 3.133463 20.725750 0.103557 31.358045 0.42654442E+03 0.99906629E+04 8.886150 7.071447 -0.035381 2.006898 0.999519 26.680500 76.817049 0.594830 0.439626 -1.048790 0.013190 0.018498 0.035755 0.042362 -0.009776 0.019338 0.006263 0.012518 0.138612 -0.037571 -0.014234 0.051805 9.856203 9.516667 1.808663 0.725140 5.783281 2.222842 14.268660 0.000852 249 C 11.926434 3.419237 19.722791 -0.137209 32.353333 0.47572088E+03 0.11539009E+05 9.031122 7.437052 -0.140342 1.924330 0.997981 30.878156 92.771753 0.579174 0.435994 -1.042917 -0.018510 -0.007197 -0.023974 0.031132 -0.031512 0.031926 0.018652 0.020935 -0.029501 -0.055010 0.010994 0.044017 9.683185 10.518514 1.631018 -0.253719 5.887935 1.620127 12.643107 0.004208 250 C 11.690506 3.191825 18.391779 -0.157416 32.237904 0.47231671E+03 0.11399302E+05 8.928692 7.364821 -0.004961 1.973573 0.997760 30.371004 90.072498 0.589303 0.430648 -1.049497 -0.004941 -0.002534 0.021116 0.021834 -0.036811 -0.009333 -0.007654 0.011793 0.100371 -0.055595 0.020250 0.035345 9.608735 11.446149 1.866113 1.043567 5.999072 1.749791 11.380982 0.005348 251 C 10.386401 2.767187 17.998953 0.113949 29.320660 0.40411001E+03 0.93158681E+04 8.402085 6.813787 0.052063 2.036407 0.999586 26.108739 73.994379 0.616700 0.430833 -1.056628 0.004986 0.013404 -0.033508 0.036432 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1.986808 0.997882 28.407841 81.923370 0.639430 0.418125 -1.057898 -0.048518 -0.014088 0.028175 0.057847 0.054574 0.005776 0.007049 0.065265 -0.136933 -0.047729 -0.039224 0.086954 8.818455 9.445502 1.895171 2.071642 7.372206 1.788018 9.637656 0.000071 255 C 6.979379 1.646225 15.781993 0.189059 21.908435 0.28853542E+03 0.62150138E+04 7.213384 5.975760 -0.199242 1.988269 0.996396 24.930807 72.041430 0.612696 0.464107 -1.020353 0.026929 -0.050193 0.012314 0.058276 -0.019767 -0.007208 -0.003504 -0.005727 0.084991 -0.035086 0.005632 0.029454 7.693163 10.488884 0.512406 2.109046 7.701612 0.086362 4.888995 -0.000296 256 C 8.586289 0.563500 16.287652 0.130431 21.462751 0.27269482E+03 0.57204002E+04 6.798808 5.580416 0.655755 2.276173 0.997816 23.847312 65.316213 0.681819 0.428240 -1.054013 -0.053421 -0.010865 -0.018934 0.057709 -0.001615 0.005259 0.007692 0.004743 0.018216 -0.010806 -0.000524 0.011330 7.254770 9.242961 0.276224 1.871330 8.194406 0.316195 4.326942 0.000120 257 C 17.371353 11.026488 0.405363 0.088255 24.628398 0.30239089E+03 0.65825806E+04 7.553197 5.908622 0.134874 2.063053 0.998029 26.615413 77.021586 0.649896 0.432947 -1.039451 -0.041952 0.012908 0.007266 0.044490 -0.002430 0.018631 -0.049210 -0.064905 0.000413 -0.048419 -0.021282 0.069702 8.354539 10.243633 1.093480 0.472229 6.047317 3.077300 8.772668 0.005211 258 C 16.124836 11.738913 1.934877 0.125257 27.244396 0.34822543E+03 0.78645094E+04 8.331045 6.539921 -0.267915 1.933595 0.996798 27.133601 80.377924 0.588815 0.460591 -1.021935 0.004679 -0.023865 -0.044188 0.050438 0.001674 -0.008889 -0.027026 -0.000325 0.073904 -0.026988 -0.013360 0.040348 9.233939 13.315496 0.415152 -1.993272 5.502170 1.855337 8.884152 0.003855 259 C 0.930708 12.183675 1.195194 -0.183153 30.029337 0.38960510E+03 0.89599130E+04 8.515832 6.597816 -0.061617 1.982772 0.998749 28.737450 83.155419 0.635653 0.418993 -1.056875 -0.048951 -0.027880 0.042375 0.070492 0.006616 -0.015181 0.021166 0.047815 -0.048414 -0.040478 0.004107 0.036371 9.991314 15.166273 1.525078 3.032556 6.845649 -0.470838 7.962021 0.001006 260 C 1.818688 11.738913 2.285913 0.109612 29.126791 0.37971641E+03 0.86443802E+04 8.428811 6.641569 -0.088758 1.995261 0.999596 25.942485 73.787298 0.617616 0.435625 -1.050534 -0.005167 0.027664 -0.027389 0.039270 -0.006914 0.039792 -0.018464 0.036746 0.053344 -0.036277 -0.021356 0.057633 9.430546 10.862817 -2.698960 3.699452 7.388898 0.460975 10.039921 -0.000262 261 C 2.662084 10.726625 2.120843 -0.138863 28.193526 0.40096475E+03 0.93045320E+04 8.123724 6.758403 0.125152 2.025635 0.998869 29.165621 85.279512 0.617880 0.427182 -1.049864 0.042407 -0.008389 0.016246 0.046181 0.010897 -0.004863 0.002761 -0.011403 0.042989 -0.020364 0.005131 0.015233 8.593319 9.985791 -2.254970 2.783368 7.830440 1.044128 7.963727 -0.000311 262 C 3.615084 10.551538 3.048581 -0.141208 29.164824 0.42006451E+03 0.98949127E+04 8.449486 7.023117 -0.168656 1.929065 0.998279 29.808318 88.780596 0.590521 0.440327 -1.038455 -0.016896 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4.268332 0.000453 268 C 5.634404 7.937300 5.232108 0.116569 27.322336 0.33760119E+03 0.76184358E+04 8.429150 6.486376 -0.410404 1.873828 0.997605 28.129923 85.206172 0.580781 0.467339 -1.011182 0.036943 0.029481 -0.018811 0.050870 0.038692 0.008550 0.027636 -0.027803 0.089523 -0.057053 0.001073 0.055980 9.330164 9.198958 0.073001 -1.466790 13.718817 0.062252 5.072717 0.009340 269 C 5.129110 1.903825 18.841022 0.149351 23.854835 0.31208071E+03 0.68577204E+04 7.583826 6.155249 -0.091130 1.999492 0.997820 26.202232 76.562970 0.612263 0.455256 -1.024916 -0.023340 0.001371 0.049152 0.054430 0.004505 -0.017056 0.030590 0.083941 -0.084827 -0.060665 0.001214 0.059451 8.318615 5.240553 1.641487 1.477638 10.392226 1.820056 9.323065 0.000037 270 C 5.725431 2.843663 20.554412 0.073035 24.546910 0.31804119E+03 0.69925314E+04 7.570261 6.104459 0.081011 2.057854 0.995948 26.249301 75.680807 0.634034 0.439382 -1.038383 -0.002136 -0.063556 -0.020214 0.066727 0.010274 0.003722 -0.015521 0.080775 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32.568921 0.43601627E+03 0.10302469E+05 8.926159 7.016594 0.198444 2.033481 0.999562 29.916523 87.444077 0.612190 0.423430 -1.055213 -0.025066 -0.015894 0.019045 0.035265 -0.004936 -0.014080 -0.010489 0.000451 0.107073 -0.027569 -0.013013 0.040581 10.025718 13.211472 4.391967 0.293935 7.184346 -0.426665 9.681336 0.000129 277 C 7.434515 5.632987 17.886120 -0.155215 32.178334 0.45113675E+03 0.10785651E+05 8.926061 7.187659 -0.113997 1.932800 0.998467 30.525766 90.699031 0.596582 0.429435 -1.048124 0.035081 -0.004232 -0.003144 0.035474 0.003613 0.018815 -0.002537 0.025904 0.006907 -0.017563 -0.008935 0.026498 9.829333 11.703973 3.781135 -1.449882 7.054376 -0.822353 10.729650 0.000023 278 C 10.917703 7.041737 17.800451 -0.184195 31.395184 0.41458630E+03 0.97429664E+04 8.975567 6.935601 -0.442285 1.864354 0.996094 29.645638 88.461896 0.599025 0.435095 -1.040590 -0.012515 0.040683 0.038502 0.057394 0.033962 0.013165 0.038477 -0.062169 0.031833 -0.051615 -0.017319 0.068934 10.730163 13.293083 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4.519784 6.351450 11.529861 0.101092 30.785132 0.41939759E+03 0.97719774E+04 8.774950 6.988374 0.061053 2.038572 0.999589 26.499320 75.845153 0.601994 0.436674 -1.051620 0.021982 -0.020212 0.005576 0.030378 -0.040227 0.020105 -0.029063 0.005955 -0.082793 -0.043284 -0.023547 0.066831 9.848008 8.703890 -4.625034 -0.515440 12.020458 -2.041040 8.819676 0.000856 288 C 3.533345 6.794200 12.363572 -0.122928 29.281829 0.41472841E+03 0.96793798E+04 8.357772 6.880881 0.132691 2.035277 0.998206 28.872540 83.924289 0.613009 0.428110 -1.052123 -0.048444 0.016978 -0.004346 0.051517 0.011070 0.005793 -0.007934 0.006287 -0.007151 -0.016942 0.004241 0.012702 8.981285 8.809025 -4.155803 -1.021568 9.933907 -0.928112 8.200924 -0.000861 289 C 2.719673 7.800450 11.853734 -0.123069 30.166021 0.42235093E+03 0.99379793E+04 8.618241 7.010428 -0.086200 1.960196 0.998620 29.378678 86.758572 0.596533 0.436362 -1.043351 0.020019 -0.051545 0.013998 0.057040 0.014055 -0.003979 0.012295 0.010304 -0.026609 -0.022249 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0.91630680E+04 8.221241 6.706366 -0.256517 1.925753 0.997043 29.098778 85.639450 0.619587 0.426564 -1.047945 0.020243 -0.064322 -0.013928 0.068856 -0.037741 0.005284 -0.015186 -0.032051 -0.004286 -0.040722 -0.006049 0.046772 9.077397 7.105772 -0.548764 -0.143998 9.362076 -2.050069 10.764344 0.004399 296 C 16.903212 16.991537 10.278251 0.103292 31.354737 0.42651902E+03 0.99898187E+04 8.885403 7.071183 -0.035309 2.007032 0.999516 26.678327 76.807302 0.594853 0.439620 -1.048804 -0.013066 -0.018481 0.035272 0.041909 -0.009717 -0.019261 -0.006320 0.012832 0.138597 -0.037572 -0.014206 0.051778 9.855213 9.516317 1.808386 -0.724669 5.782881 -2.222508 14.266442 0.000637 297 C 15.939066 16.705763 9.275291 -0.137345 32.353640 0.47573747E+03 0.11539274E+05 9.030382 7.436597 -0.139108 1.924672 0.997990 30.878133 92.764866 0.579272 0.435926 -1.042980 0.018501 0.007161 -0.024173 0.031271 -0.031322 -0.031849 -0.018541 0.021191 -0.029965 -0.054780 0.010788 0.043992 9.682362 10.518277 1.630864 0.253651 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5.071058 0.009013 317 C 4.159390 18.221175 8.393522 0.149263 23.858326 0.31211420E+03 0.68586533E+04 7.584540 6.155447 -0.090863 1.999529 0.997822 26.204698 76.571743 0.612271 0.455236 -1.024925 0.023333 -0.001368 0.049169 0.054442 0.004561 0.017059 -0.030604 0.083907 -0.084687 -0.060669 0.001255 0.059414 8.319784 5.240960 1.642103 -1.478225 10.393518 -1.822112 9.324875 -0.000014 318 C 3.563069 17.281338 10.106912 0.073219 24.554015 0.31810502E+03 0.69951025E+04 7.574327 6.106737 0.075865 2.056154 0.995924 26.261717 75.751808 0.633583 0.439622 -1.038120 0.002218 0.063636 -0.020289 0.066828 0.010520 -0.003926 0.016049 0.081337 -0.059047 -0.043499 -0.008401 0.051899 8.282713 4.998046 1.243466 -1.125657 9.723963 0.896315 10.126129 0.003226 319 C 3.512911 14.956900 9.298275 -0.189719 31.916545 0.43293773E+03 0.10273267E+05 9.017700 7.061846 -0.432550 1.860110 0.996055 30.059317 89.796349 0.597559 0.431959 -1.043664 -0.039487 0.052373 -0.033502 0.073652 -0.008939 -0.024519 -0.007493 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0.45118134E+03 0.10786961E+05 8.926670 7.187790 -0.113705 1.932846 0.998470 30.528167 90.706586 0.596606 0.429409 -1.048143 -0.035048 0.004143 -0.003160 0.035434 0.003644 -0.018808 0.002486 0.025853 0.006861 -0.017528 -0.008951 0.026478 9.830446 11.704923 3.781434 1.451481 7.054617 0.822976 10.731798 -0.000038 326 C 16.947797 13.083263 7.352950 -0.184228 31.399775 0.41464953E+03 0.97448928E+04 8.976607 6.936250 -0.442538 1.864227 0.996097 29.648671 88.474992 0.598978 0.435110 -1.040574 0.012535 -0.040689 0.038500 0.057402 0.033897 -0.013232 -0.038509 -0.062160 0.031613 -0.051518 -0.017435 0.068952 10.731759 13.295528 5.282350 1.008748 11.153756 0.147293 7.745992 0.003280 327 C 15.236855 11.867713 8.652620 0.099165 24.549929 0.32857416E+03 0.73005548E+04 7.646837 6.259383 -0.074868 2.004182 0.996420 26.615585 77.744005 0.616485 0.447158 -1.031381 -0.034515 -0.061210 -0.004104 0.070390 0.021771 0.023065 0.024645 0.044562 0.086104 -0.048666 -0.006510 0.055176 8.414935 10.377813 -0.386947 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12.821845 3.268300 8.531429 -0.122931 29.284371 0.41476946E+03 0.96806655E+04 8.358440 6.881356 0.132394 2.035165 0.998205 28.874564 83.934091 0.612964 0.428127 -1.052103 -0.048401 -0.017057 0.004319 0.051500 -0.011033 -0.005780 -0.007918 0.006330 -0.007033 -0.016905 0.004253 0.012652 8.981983 8.809579 4.155923 1.021990 9.934181 -0.928032 8.202187 -0.000839 337 C 12.008173 2.262050 9.041266 -0.123046 30.167045 0.42236575E+03 0.99384806E+04 8.618647 7.010697 -0.086506 1.960105 0.998618 29.379257 86.762818 0.596499 0.436380 -1.043333 0.020059 0.051515 -0.014018 0.057032 -0.014040 0.003979 0.012289 0.010344 -0.026537 -0.022238 0.002258 0.019980 9.261776 8.839859 4.040534 0.739177 9.995322 -2.006776 8.950148 0.002205 338 C 14.824446 4.735413 8.876196 -0.184542 31.922691 0.42459373E+03 0.99910228E+04 8.973823 6.952556 -0.261807 1.916296 0.996840 29.495941 86.737783 0.609710 0.426920 -1.050434 -0.066390 0.042873 0.005733 0.079238 -0.024354 0.024815 -0.006987 -0.032486 -0.025359 -0.038520 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0.021617 8.975843 10.184809 2.208821 -3.085405 7.553337 1.255011 9.189382 -0.000340 407 C 12.953742 18.869200 16.782864 0.133009 28.635267 0.36555085E+03 0.82371694E+04 8.308238 6.506491 -0.156887 1.975751 0.999525 25.559666 72.155517 0.625891 0.434287 -1.052109 0.031444 -0.015024 -0.023064 0.041790 0.002954 -0.042361 -0.004087 0.039633 0.028089 -0.030378 -0.024637 0.055016 9.270751 11.207526 2.923252 -3.217294 7.413355 1.213769 9.191372 0.000367 408 C 11.991453 17.965588 16.546750 -0.148400 30.014240 0.39057805E+03 0.89719626E+04 8.398870 6.614398 0.231811 2.057030 0.999738 28.753640 82.674024 0.634779 0.420053 -1.058083 -0.008746 -0.014909 0.025933 0.031165 -0.017712 0.000809 0.011944 -0.008753 0.001647 -0.021682 -0.000285 0.021968 9.199104 10.357799 2.934331 -1.995328 7.567084 1.695739 9.672431 0.000031 409 C 11.038453 17.778425 17.434788 -0.159046 29.607703 0.40956746E+03 0.95601724E+04 8.403157 6.834382 0.006285 1.978303 0.999204 29.714735 87.302872 0.613566 0.427666 -1.048971 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3.747058 9.887927 0.006937 556 O 11.220508 13.147663 7.770850 -0.815644 59.216266 0.12165029E+04 0.36056280E+05 12.334813 11.007688 -0.569850 1.778251 0.997838 35.811153 106.334628 0.553258 0.373517 -1.121841 -0.069265 0.030072 -0.010411 0.076225 -0.124430 0.019395 0.013770 -0.023550 0.187949 -0.158828 0.064884 0.093944 13.532540 10.696005 -1.320890 -1.553909 16.553849 0.397798 13.347766 0.041743 557 O 13.408879 14.520188 5.127633 -0.761671 53.991546 0.11384118E+04 0.33355344E+05 11.667883 10.756004 -0.590342 1.770301 0.996502 35.750655 107.307814 0.548537 0.381095 -1.110577 0.046457 -0.031700 -0.018815 0.059305 -0.013104 -0.000580 0.034352 -0.000964 -0.512823 -0.175460 0.074379 0.101081 12.298225 10.098964 0.460744 -0.897947 12.473749 2.345108 14.321963 -0.033021 558 O 10.960430 13.731288 4.770329 -0.741439 44.761647 0.88774694E+03 0.24340769E+05 10.292021 9.440725 -0.469751 1.859592 0.994853 32.041318 91.771460 0.593346 0.376489 -1.118632 0.025113 0.056336 -0.003084 0.061757 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32.029167 91.510604 0.575993 0.379667 -1.120772 0.158510 -0.043213 0.040053 0.169107 0.038003 -0.060573 0.020424 -0.155466 0.113822 -0.129671 0.058385 0.071286 14.868850 12.794611 -2.539511 6.378860 10.826718 -4.071086 20.985220 0.013875 570 O 8.744194 12.946412 3.949155 -0.853251 44.908452 0.77557393E+03 0.20346341E+05 9.947016 8.518148 0.645309 2.177220 0.999205 32.421444 87.798853 0.665495 0.350831 -1.150446 -0.070316 0.043548 -0.042931 0.093187 0.007733 0.041443 -0.018901 0.052015 0.001733 -0.048221 -0.008559 0.056780 10.895593 15.998343 -1.618571 5.171458 7.218786 -0.631552 9.469651 0.028838 571 O 15.095670 11.676525 5.367926 -0.871006 46.440771 0.82683946E+03 0.21941090E+05 10.142316 8.773932 0.547733 2.178865 0.997368 31.440294 84.367815 0.661105 0.349139 -1.157089 0.073463 0.034839 0.035988 0.088914 -0.020389 0.013783 0.005504 0.025228 -0.076001 -0.032775 -0.005310 0.038085 11.322810 17.129513 -1.372530 2.138388 7.870469 1.336786 8.968446 0.012491 572 O 16.344045 4.449638 17.242554 -0.643336 65.122379 0.98986747E+03 0.27848038E+05 13.339722 10.079585 -0.503071 1.838532 0.994315 32.271665 93.171515 0.565652 0.384893 -1.114141 0.122925 -0.098209 -0.039977 0.162338 0.092680 0.062643 -0.036191 -0.076034 0.082215 -0.144250 0.057087 0.087163 16.907044 12.332569 -7.141395 2.089591 28.500274 -3.746957 9.888290 0.007163 573 O 16.644992 6.977338 18.218351 -0.816888 59.314771 0.12189343E+04 0.36146845E+05 12.347353 11.017579 -0.568655 1.778107 0.997850 35.848726 106.477910 0.553086 0.373442 -1.121883 0.069251 -0.029497 -0.010206 0.075960 -0.125161 -0.020216 -0.013898 -0.023517 0.189898 -0.160008 0.065559 0.094448 13.547463 10.705636 -1.322523 1.555363 16.576019 -0.398966 13.360735 0.043309 574 O 14.456621 5.604813 15.575133 -0.762941 54.040567 0.11396570E+04 0.33400051E+05 11.673059 10.760107 -0.588262 1.770585 0.996525 35.772813 107.378040 0.548584 0.380970 -1.110699 -0.046467 0.031794 -0.018280 0.059196 -0.013531 0.000487 -0.034193 -0.000271 -0.513506 -0.175648 0.074138 0.101511 12.303890 10.102566 0.461652 0.896951 12.477973 -2.347828 14.331129 -0.032655 575 O 16.905070 6.393713 15.217828 -0.741171 44.744572 0.88736546E+03 0.24327509E+05 10.289575 9.438963 -0.469662 1.859732 0.994845 32.034566 91.744533 0.593381 0.376511 -1.118625 -0.025127 -0.056119 -0.002734 0.061548 -0.003002 0.006714 -0.023284 0.033467 0.077969 -0.038184 0.002082 0.036101 11.050751 11.115252 3.717603 -0.414955 12.490583 -2.305598 9.546417 0.096824 576 O 15.023220 8.019813 16.711821 -0.768889 53.273179 0.96652701E+03 0.27044048E+05 11.562067 9.822456 -0.630392 1.803144 0.996180 32.471593 93.656888 0.584778 0.374332 -1.121320 0.023462 -0.002791 0.036022 0.043080 -0.021193 0.003213 0.040209 -0.012496 -0.014132 -0.045452 -0.001409 0.046861 13.643558 11.692736 -3.651126 4.442216 13.718758 -4.548338 15.519181 0.038375 577 O 16.100686 6.888787 12.514015 -0.767854 52.676118 0.11334655E+04 0.33194851E+05 11.462411 10.731679 -0.614784 1.759333 0.996406 36.017171 108.301451 0.548890 0.381029 -1.109937 0.064470 -0.038951 0.012900 0.076420 -0.114706 0.044223 0.073788 0.106546 0.146265 -0.182790 0.080454 0.102335 11.763847 8.608912 0.092330 -0.055835 13.662631 -0.806254 13.019999 -0.036373 578 O 14.662826 8.027862 14.221137 -0.754884 49.146141 0.95589701E+03 0.26668751E+05 10.874876 9.698828 -0.583835 1.818776 0.996173 32.329167 93.064479 0.594916 0.369027 -1.125498 0.027733 -0.029671 -0.045042 0.060648 -0.012014 0.000555 -0.030957 -0.008153 -0.007286 -0.031824 -0.003180 0.035003 11.960519 9.283620 -1.171330 -2.089010 10.166600 1.120973 16.431337 0.080988 579 O 14.640534 9.086438 11.588367 -0.659713 60.305261 0.98099900E+03 0.27468216E+05 12.578383 9.972845 -0.392334 1.879380 0.993610 31.849538 90.994275 0.575365 0.380190 -1.120349 -0.152688 0.019692 -0.017834 0.154982 0.013798 -0.019044 0.019405 -0.146757 0.169751 -0.105647 0.034268 0.071379 15.106991 15.149428 -1.861006 8.182689 10.115527 -2.673696 20.056018 0.008118 580 O 16.030093 10.495188 13.387427 -0.788536 56.090469 0.11299145E+04 0.32884512E+05 11.877473 10.599363 -0.469895 1.817738 0.996357 34.731067 102.264224 0.564436 0.372860 -1.122090 -0.052904 0.012915 -0.013229 0.056042 0.030003 0.058262 -0.109746 0.086075 -0.158038 -0.163466 0.066516 0.096950 12.991249 11.630090 1.308194 3.129627 13.510046 -0.442328 13.833612 0.030710 581 O 18.205460 11.382700 14.735154 -0.664524 62.654035 0.94243049E+03 0.26180634E+05 12.969740 9.792094 -0.351876 1.891163 0.993425 31.987322 91.662291 0.577886 0.381534 -1.116983 0.159103 -0.057201 -0.049003 0.176031 0.025733 0.044769 -0.038946 -0.088098 0.182919 -0.099860 0.012078 0.087782 16.497916 23.036859 9.531223 -5.093086 15.631179 -4.499194 10.825710 0.015975 582 O 17.206017 8.750350 14.384118 -0.778389 53.821105 0.96720202E+03 0.27116453E+05 11.601625 9.809210 -0.633462 1.794721 0.996797 32.914340 95.588416 0.585610 0.373063 -1.120254 -0.016539 0.041932 -0.008629 0.045895 0.024707 0.024379 0.006954 0.012889 -0.106385 -0.044224 -0.005653 0.049878 13.306375 11.630210 -3.059141 3.879262 15.059396 -4.969417 13.229519 0.035872 583 O 18.222179 8.043962 16.538393 -0.809443 49.381167 0.96646980E+03 0.27052973E+05 10.974490 9.857889 -0.481693 1.835143 0.995993 33.370536 96.395527 0.580321 0.377060 -1.118835 0.034279 -0.022438 0.013907 0.043266 -0.017050 -0.039599 -0.056578 -0.008180 -0.146441 -0.094745 0.035918 0.058827 11.852503 9.717671 -0.424544 -0.533774 8.644066 0.323536 17.195771 0.007292 584 O 14.560653 10.143000 15.533343 -0.817367 45.874907 0.89812297E+03 0.24572737E+05 10.293204 9.393405 -0.245955 1.927708 0.994981 31.952520 89.926612 0.607641 0.368419 -1.130392 -0.010363 0.058348 0.011745 0.060414 -0.027317 -0.002640 0.002693 0.086288 0.162509 -0.078176 0.023627 0.054549 11.167620 11.537914 1.428905 -0.829202 13.115682 -1.281189 8.849264 0.008158 585 O 16.851197 10.364375 16.901965 -0.799574 57.416993 0.11073384E+04 0.32186973E+05 12.202530 10.605920 -0.526570 1.792868 0.996556 35.490461 105.734902 0.553170 0.380932 -1.111877 -0.008251 0.020137 0.011144 0.024449 0.040118 -0.099881 0.090738 0.081022 -0.089269 -0.164928 0.040952 0.123976 13.881334 9.501241 1.199653 -2.674418 12.441142 -5.448417 19.701618 0.026972 586 O 15.701280 9.410450 19.150268 -0.669597 60.206165 0.98336728E+03 0.27550165E+05 12.533449 9.977319 -0.345778 1.888852 0.994482 32.047482 91.575311 0.575910 0.379615 -1.120812 -0.158293 0.043334 0.039393 0.168779 0.038646 0.059593 -0.019778 -0.155352 0.112606 -0.129029 0.058198 0.070831 14.879745 12.802279 -2.540866 -6.385343 10.833716 4.073388 21.003240 0.014407 587 O 0.544306 7.178588 14.396655 -0.852193 44.863394 0.77462832E+03 0.20315297E+05 9.940669 8.513259 0.645453 2.177493 0.999207 32.403394 87.735952 0.665651 0.350857 -1.150428 0.070272 -0.043908 -0.042756 0.093242 0.007041 -0.041287 0.017866 0.051635 0.002557 -0.046831 -0.009685 0.056515 10.888329 15.986221 -1.617414 -5.167519 7.215003 0.630955 9.463764 0.029700 588 O 12.769830 8.448475 15.815426 -0.871048 46.424379 0.82652615E+03 0.21930372E+05 10.139238 8.771849 0.548899 2.179262 0.997367 31.437738 84.352238 0.661241 0.349106 -1.157134 -0.073717 -0.035588 0.036092 0.089461 -0.020474 -0.013795 -0.005407 0.025252 -0.076465 -0.032842 -0.005405 0.038247 11.318779 17.122692 -1.374234 -2.136444 7.868356 -1.336018 8.965290 0.012653 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 48.495326 The total net atomic charge of the unit cell is 0.000004 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= 75030 The rms potential error without charges in kcal/mol is= 12.23265 The rms potential error with partial charges in kcal/mol is= 4.88127 The RRMSE value at monopole order= 0.39904 The rms potential error with partial charges and cloud penetration in kcal/mol is= 4.86618 The RRMSE value at monopole order with cloud penetration is= 0.39780 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.41222 The RRMSE value at dipole order= 0.11545 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.40039 The RRMSE value at dipole order with cloud penetration= 0.11448 ****************************************************** 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.