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15.144277 -0.500958 O 5.865040 18.060820 16.459391 -0.580481 O 1.205754 5.851221 15.553502 -0.577790 O -0.537490 6.141777 16.838881 -0.484641 O 0.672095 6.641412 27.293555 -0.591751 O -0.893408 5.641891 26.128293 -0.469091 O 3.456726 3.958223 14.315522 -0.522594 O 5.334523 3.775216 15.459292 -0.511858 O 5.901281 20.782114 16.009538 -0.571563 O 4.400448 20.909216 17.616703 -0.475551 F 3.818940 24.822064 5.534844 -0.213425 F 3.187381 1.771912 5.894609 -0.212059 F 7.058083 24.950169 4.726698 -0.196989 F 1.211129 24.722287 6.316494 -0.211707 F 0.531764 1.608208 5.751528 -0.206915 F 4.245452 1.279547 4.086953 -0.193867 F 0.828184 8.989171 6.682441 -0.189431 F 2.632479 7.902658 6.231411 -0.226067 F 0.979801 4.257302 6.970077 -0.191650 F 2.318309 5.337798 5.699418 -0.209328 F 1.982333 8.101710 8.255750 -0.192223 F 2.579362 5.439329 7.815907 -0.195236 F 7.081209 13.386612 5.255747 -0.200932 F 6.868352 11.646036 6.511980 -0.193690 F 5.445501 13.258757 6.641813 -0.207420 F 3.919873 11.131359 6.507270 -0.201653 F 3.483938 10.373508 4.557709 -0.194692 F 5.219016 9.680337 5.605502 -0.209915 F 6.632792 12.287314 9.185487 -0.213405 F -0.032449 14.306662 8.825722 -0.212095 F 3.393649 12.415419 9.993633 -0.196971 F 1.943803 12.187537 8.403837 -0.211714 F 2.623168 14.142958 8.968803 -0.206959 F 6.206280 13.814297 10.633378 -0.193850 F 2.326748 21.523921 8.037890 -0.189408 F 0.522453 20.437408 8.488920 -0.226029 F 2.175131 16.792052 7.750254 -0.191654 F 0.836623 17.872548 9.020913 -0.209305 F 1.172599 20.636460 6.464581 -0.192260 F 0.575570 17.974079 6.904424 -0.195237 F 3.370523 0.851862 9.464584 -0.200919 F 3.583380 24.180786 8.208351 -0.193744 F 5.006231 0.724007 8.078518 -0.207448 F 6.531859 23.666109 8.213061 -0.201677 F -0.329006 22.908258 10.162622 -0.194709 F 5.232716 22.215087 9.114829 -0.209960 F 2.490924 0.247436 23.905818 -0.213419 F 3.122483 23.297588 23.546053 -0.212078 F -0.748219 0.119331 24.713964 -0.197002 F 5.098735 0.347213 23.124168 -0.211701 F 5.778100 23.461292 23.689134 -0.206940 F 2.064412 23.789953 25.353709 -0.193869 F 5.481680 16.080329 22.758221 -0.189415 F 3.677385 17.166842 23.209251 -0.226025 F 5.330063 20.812198 22.470585 -0.191651 F 3.991555 19.731702 23.741244 -0.209307 F 4.327531 16.967790 21.184912 -0.192241 F 3.730502 19.630171 21.624755 -0.195243 F -0.771345 11.682888 24.184915 -0.200937 F -0.558488 13.423464 22.928682 -0.193709 F 0.864363 11.810743 22.798849 -0.207440 F 2.389991 13.938141 22.933392 -0.201677 F 2.825926 14.695992 24.882953 -0.194679 F 1.090848 15.389163 23.835160 -0.209911 F -0.322928 12.782186 20.255175 -0.213445 F 6.342313 10.762838 20.614940 -0.212087 F 2.916215 12.654081 19.447029 -0.196993 F 4.366061 12.881963 21.036825 -0.211728 F 3.686696 10.926542 20.471859 -0.206946 F 0.103584 11.255203 18.807284 -0.193835 F 3.983116 3.545579 21.402772 -0.189341 F 5.787411 4.632092 20.951742 -0.225991 F 4.134733 8.277448 21.690408 -0.191649 F 5.473241 7.196952 20.419749 -0.209284 F 5.137265 4.433040 22.976081 -0.192231 F 5.734294 7.095421 22.536238 -0.195215 F 2.939341 24.217638 19.976078 -0.200980 F 2.726484 0.888714 21.232311 -0.193710 F 1.303633 24.345493 21.362144 -0.207535 F -0.221995 1.403391 21.227601 -0.201774 F -0.657930 2.161242 19.278040 -0.194541 F 1.077148 2.854413 20.325833 -0.209980 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 Eu 5.618150 6.669740 28.207981 1.278777 167.554299 0.42545397E+04 0.16220032E+06 23.889061 20.800144 0.476219 1.817934 0.999779 97.277822 268.186176 0.421304 0.381339 -1.186546 -0.020839 0.007632 0.000806 0.022207 0.016383 -0.007260 0.004424 -0.041295 0.097975 -0.043593 0.009896 0.033698 27.590111 33.074369 -3.605669 0.044519 24.658877 -1.437094 25.037085 0.016868 2 Eu 2.055469 6.768514 29.238110 1.304547 180.727246 0.47246535E+04 0.18401429E+06 24.599421 21.552760 0.437528 1.814986 0.999670 96.174088 263.798597 0.426538 0.368695 -1.202382 -0.019841 0.016432 0.007768 0.026908 0.024682 0.028915 0.005450 -0.027780 0.035875 -0.044082 0.004216 0.039866 28.115469 34.308741 -1.337683 0.535836 24.475689 1.526232 25.561976 0.024431 3 Eu 3.846646 19.204490 15.953012 1.278755 167.557231 0.42546572E+04 0.16220612E+06 23.889405 20.800489 0.476339 1.817955 0.999779 97.280081 268.194601 0.421298 0.381341 -1.186543 0.020868 0.007658 -0.000759 0.022242 -0.016390 -0.007265 -0.004429 -0.041292 0.097993 -0.043601 0.009896 0.033705 27.590449 33.075089 3.605565 0.044166 24.658311 1.437306 25.037946 0.016625 4 Eu 0.112527 19.303264 14.922883 1.304537 180.730830 0.47247887E+04 0.18402110E+06 24.599809 21.553131 0.437572 1.814985 0.999670 96.176107 263.806320 0.426532 0.368697 -1.202379 0.019853 0.016432 -0.007695 0.026896 -0.024675 0.028919 -0.005483 -0.027771 0.035749 -0.044058 0.004176 0.039882 28.115830 34.309375 1.337254 0.536639 24.475024 -1.526083 25.563092 0.024210 5 Eu 0.691714 18.399760 1.232681 1.278642 167.560604 0.42546963E+04 0.16220950E+06 23.890502 20.801187 0.476651 1.817992 0.999779 97.288171 268.226651 0.421269 0.381363 -1.186514 0.020867 -0.007667 -0.000785 0.022245 0.016457 -0.007315 0.004430 -0.041272 0.098042 -0.043652 0.009925 0.033728 27.592104 33.076969 -3.605852 0.044558 24.660309 -1.437261 25.039033 0.015347 6 Eu 4.254395 18.300986 0.202552 1.304521 180.725344 0.47245653E+04 0.18401189E+06 24.600133 21.553274 0.437585 1.814957 0.999670 96.181379 263.828220 0.426507 0.368719 -1.202349 0.019890 -0.016431 -0.007726 0.026931 0.024719 0.028938 0.005497 -0.027703 0.035739 -0.044073 0.004143 0.039930 28.116521 34.309763 -1.338111 0.536041 24.476537 1.526348 25.563262 0.022885 7 Eu 2.463218 5.865010 13.487650 1.279776 167.527923 0.42536677E+04 0.16215334E+06 23.883655 20.795857 0.475569 1.817972 0.999777 97.243121 268.049881 0.421427 0.381260 -1.186647 -0.020114 -0.008822 0.001716 0.022031 -0.016289 -0.007320 -0.005292 -0.042197 0.098144 -0.043986 0.010007 0.033979 27.583217 33.067206 3.598989 0.044676 24.654244 1.431254 25.028202 0.020030 8 Eu 6.197337 5.766236 14.517779 1.305013 180.613369 0.47208272E+04 0.18383059E+06 24.591149 21.545599 0.436736 1.814901 0.999670 96.153623 263.729598 0.426556 0.368749 -1.202321 -0.020608 -0.017388 0.008134 0.028164 -0.024955 0.029000 -0.005119 -0.027040 0.035701 -0.044174 0.004324 0.039849 28.106446 34.290963 1.346263 0.533536 24.475604 -1.530395 25.552773 0.015363 9 H 1.919650 4.813344 2.637883 0.119942 0.932733 0.65603651E+01 0.62472074E+02 1.683618 1.577377 -1.262436 2.282619 0.994273 3.765451 11.051714 0.452245 1.422245 -0.677374 0.013651 0.035942 0.005993 0.038911 0.001773 0.008562 0.001921 -0.019485 -0.001792 -0.014669 0.003599 0.011070 1.735924 1.503879 0.267457 0.037487 2.251123 0.060572 1.452769 0.000524 10 H 7.056402 2.138428 0.597645 0.121569 0.966017 0.68890625E+01 0.64661256E+02 1.564108 1.496040 -0.928310 2.442701 0.998862 3.259235 8.704810 0.535629 1.218310 -0.723127 -0.024369 -0.009926 -0.027313 0.037926 0.007722 0.008795 0.003708 -0.007268 0.001477 -0.011933 -0.001604 0.013538 1.566608 1.572053 0.089841 0.419969 1.377264 0.060929 1.750509 0.000340 11 H 3.839215 23.169232 0.859667 0.120148 0.967624 0.68746696E+01 0.64556391E+02 1.571534 1.498770 -0.890517 2.458528 0.999130 3.276930 8.782510 0.532315 1.225320 -0.721376 0.021381 0.002965 -0.031623 0.038287 0.005162 -0.010044 -0.003875 -0.008609 0.015636 -0.013084 -0.000742 0.013825 1.576975 1.503057 -0.006288 -0.418704 1.375785 0.024827 1.852083 0.000202 12 H 1.815731 21.045845 3.582929 0.125587 0.922770 0.64674795E+01 0.61252764E+02 1.663740 1.561031 -1.208903 2.316257 0.995166 3.650991 10.620974 0.457716 1.412926 -0.679769 -0.014886 -0.034124 0.013786 0.039700 0.001151 -0.007396 -0.004105 -0.016351 0.000625 -0.012620 0.001804 0.010816 1.710888 1.456709 0.249156 -0.096998 2.150260 -0.209558 1.525695 0.000220 13 H 3.288944 0.045125 1.972524 0.116618 1.025205 0.75887351E+01 0.73387699E+02 1.664657 1.600400 -1.024120 2.393338 0.998075 3.429272 9.470888 0.500418 1.265666 -0.712208 0.016064 0.031723 -0.017589 0.039671 0.006575 -0.014117 -0.004890 -0.015009 0.005410 -0.018598 0.001190 0.017409 1.668896 1.417432 0.165155 -0.123028 2.094916 -0.175070 1.494339 0.000058 14 H 1.316812 22.988732 4.731114 0.112821 1.085117 0.81325394E+01 0.80830065E+02 1.787330 1.700356 -1.292453 2.263683 0.994709 3.752367 10.857837 0.462248 1.333167 -0.695964 -0.020320 -0.008569 0.030887 0.037951 0.007214 -0.010142 -0.001780 -0.001572 0.000325 -0.011979 -0.001157 0.013136 1.807905 1.611565 -0.024493 -0.427338 1.676654 0.017612 2.135498 -0.000226 15 H 0.399073 0.473814 2.069679 0.118815 1.037259 0.76875903E+01 0.74418326E+02 1.666097 1.602492 -0.992052 2.409942 0.998440 3.378452 9.267398 0.505107 1.252659 -0.715645 -0.018462 -0.035438 -0.008283 0.040808 0.010772 0.012249 0.002538 -0.014251 -0.006286 -0.018326 0.000522 0.017805 1.668695 1.454385 0.195067 0.080332 2.139228 0.009259 1.412473 -0.000046 16 H 2.528809 3.176306 4.121693 0.106495 1.071150 0.81341208E+01 0.81243349E+02 1.798298 1.719597 -1.443014 2.189235 0.992315 3.930779 11.584357 0.449837 1.363245 -0.688740 0.020979 0.014990 0.025985 0.036606 0.009295 0.009115 0.000359 -0.004794 -0.008126 -0.013465 0.000034 0.013431 1.810546 1.679822 0.072490 0.420504 1.735741 0.109592 2.016075 0.000033 17 H 4.355407 5.535346 4.398435 0.113765 0.978159 0.68355182E+01 0.65187538E+02 1.687244 1.572022 -1.048787 2.382670 0.997173 3.588596 10.241380 0.473736 1.355741 -0.691598 -0.035806 -0.017903 0.001230 0.040051 0.012804 0.002743 -0.001678 0.008468 -0.006083 -0.013260 -0.001335 0.014594 1.738596 2.270073 0.403683 0.013114 1.488580 0.015851 1.457135 0.000419 18 H 0.030219 7.320294 2.428855 0.110916 0.920297 0.65908162E+01 0.63000967E+02 1.681938 1.591247 -1.326345 2.246820 0.993761 3.888418 11.533424 0.444765 1.440679 -0.673416 0.019148 0.008328 -0.031308 0.037632 0.006892 -0.002054 -0.005822 0.022094 0.019063 -0.017290 0.004942 0.012349 1.727973 1.522233 0.108990 -0.264729 1.549212 -0.239976 2.112473 0.000028 19 H 5.576991 5.593005 6.332686 0.120187 1.083158 0.82118093E+01 0.81451042E+02 1.769647 1.699881 -1.013665 2.403520 0.997700 3.533563 10.066128 0.467971 1.319561 -0.700879 -0.018690 -0.020096 0.029249 0.040108 0.010477 -0.003262 -0.011502 0.004104 0.007903 -0.015299 -0.001654 0.016954 1.783790 1.646770 0.144271 -0.183655 1.511195 -0.212628 2.193407 0.000275 20 H 1.235158 7.475725 4.380771 0.119018 0.980834 0.73518184E+01 0.71710953E+02 1.717791 1.654550 -1.213013 2.310959 0.994356 3.707516 10.854132 0.449696 1.396356 -0.683529 0.034671 0.015761 -0.008355 0.038991 0.010285 -0.005004 -0.004186 0.014450 0.007376 -0.013932 -0.000747 0.014680 1.742983 2.097354 0.316254 0.077736 1.568364 0.006251 1.563231 0.000131 21 H 5.864883 8.064858 7.539754 0.111690 1.027743 0.75931713E+01 0.74678268E+02 1.768313 1.676605 -1.285856 2.267996 0.994176 3.816177 11.224574 0.448606 1.388256 -0.684409 -0.008740 0.027537 -0.024642 0.037972 -0.010525 -0.004989 -0.004874 -0.003385 0.000912 -0.014161 0.003625 0.010536 1.808582 1.533413 -0.103544 0.036043 1.814338 -0.465138 2.077996 0.000157 22 H 4.408862 8.029761 9.312081 0.121006 1.026587 0.73933271E+01 0.71261514E+02 1.689861 1.597366 -1.005350 2.407542 0.998095 3.421836 9.534123 0.491010 1.294197 -0.705981 -0.029400 0.027328 -0.000560 0.040143 -0.013392 -0.005595 -0.005076 -0.008588 -0.007880 -0.016750 0.001333 0.015417 1.716036 2.039813 -0.424133 -0.031532 1.640792 -0.013812 1.467502 0.000438 23 H 6.618637 5.171838 11.022584 0.104903 1.010495 0.71844688E+01 0.70005544E+02 1.772296 1.645872 -1.350355 2.228550 0.993456 3.963663 11.777932 0.444569 1.413933 -0.678191 0.007480 -0.019091 0.028340 0.034980 -0.003096 -0.001146 -0.008199 0.005293 0.007835 -0.010381 0.002123 0.008259 1.849613 1.507743 -0.175394 0.109918 1.889573 -0.531698 2.151524 0.000313 24 H 0.758710 5.176852 9.211983 0.113497 1.044845 0.79171743E+01 0.78579516E+02 1.774551 1.701926 -1.339146 2.241966 0.993860 3.860840 11.359252 0.449805 1.371963 -0.687331 0.029654 -0.023310 0.006993 0.038362 -0.009796 -0.000511 -0.005267 -0.000971 -0.008396 -0.010613 -0.001447 0.012060 1.795554 1.960938 -0.417311 -0.115047 1.754998 -0.053421 1.670726 0.000289 25 H 5.716667 9.839779 0.685967 0.124294 0.977764 0.69200845E+01 0.66007284E+02 1.671847 1.572455 -1.032732 2.398355 0.997833 3.472817 9.819379 0.479236 1.339913 -0.695627 -0.023063 -0.010431 -0.030643 0.039746 -0.002141 0.005936 0.002385 0.018717 0.010735 -0.012047 0.000205 0.011842 1.713075 1.596722 0.100247 0.338830 1.476827 0.313738 2.065677 0.000276 26 H 0.693101 11.226122 4.486757 0.110283 1.033999 0.77393718E+01 0.76774648E+02 1.795553 1.708677 -1.447382 2.190673 0.992297 3.966779 11.866056 0.436464 1.414639 -0.678580 0.022689 0.006085 0.029679 0.037851 -0.000077 0.008014 0.007017 0.015382 0.012540 -0.013308 -0.000619 0.013927 1.827344 1.835134 0.108733 0.298502 1.586627 0.303588 2.060273 -0.000034 27 H 1.686928 14.668164 4.377826 0.118803 1.068423 0.77781817E+01 0.76098538E+02 1.743110 1.643399 -1.125294 2.347655 0.996635 3.567454 10.087920 0.480805 1.302084 -0.703331 -0.034883 0.010148 0.018038 0.040560 -0.005549 -0.007632 -0.001801 0.013454 0.007374 -0.011512 -0.000776 0.012288 1.778524 2.196319 -0.149885 -0.294356 1.611737 -0.015552 1.527517 0.000073 28 H 2.868036 12.893244 5.299319 0.114603 1.029061 0.76159287E+01 0.75001153E+02 1.776878 1.685148 -1.273120 2.279476 0.993489 3.791455 11.180160 0.444812 1.398248 -0.682791 -0.018213 -0.013346 0.030408 0.037874 -0.000760 -0.010425 -0.005243 0.004560 0.000693 -0.011482 -0.000824 0.012306 1.815799 1.706350 0.120731 -0.240891 1.807918 -0.417377 1.933131 -0.000109 29 H 4.612789 10.932809 2.358197 0.117241 1.040550 0.77641269E+01 0.75912172E+02 1.718722 1.647941 -1.028944 2.394560 0.997747 3.509083 9.913473 0.477601 1.311662 -0.702178 -0.037140 0.003548 -0.010395 0.038730 -0.004761 0.008899 0.006474 0.023749 0.005083 -0.017407 0.000977 0.016430 1.748747 2.283207 -0.182586 0.004609 1.488627 0.076619 1.474409 -0.000058 30 H 4.675677 15.277353 1.766440 0.118772 0.987179 0.68991120E+01 0.65936962E+02 1.689735 1.572562 -1.236822 2.295932 0.994723 3.643572 10.404646 0.476779 1.344168 -0.693182 0.018545 0.016817 -0.026672 0.036580 -0.002649 -0.008101 -0.004263 0.007842 -0.005283 -0.010565 0.000301 0.010263 1.751258 1.544423 0.144245 -0.296485 1.757752 -0.484885 1.951599 -0.000162 31 H 5.848935 13.557586 2.726205 0.119129 1.005023 0.74704524E+01 0.72120800E+02 1.660952 1.602616 -0.910719 2.450602 0.998946 3.406831 9.469403 0.492095 1.289268 -0.707352 0.036971 -0.001505 -0.017678 0.041007 -0.001766 -0.012611 -0.007908 0.018765 -0.000132 -0.016724 -0.001784 0.018509 1.678526 2.022703 -0.256793 -0.203456 1.582931 -0.027851 1.429943 -0.000386 32 H 1.832223 10.193259 2.764478 0.113637 1.011784 0.72093216E+01 0.69525764E+02 1.708204 1.601991 -1.102498 2.354389 0.996856 3.619226 10.314909 0.475771 1.334925 -0.695755 0.037256 -0.004375 0.003618 0.037686 -0.000872 0.000693 0.000672 0.017063 -0.009919 -0.007057 -0.003205 0.010261 1.761161 2.404570 -0.075219 0.081401 1.415223 0.081321 1.463690 0.000581 33 H 1.235282 17.348094 12.082448 0.119947 0.932769 0.65606904E+01 0.62476169E+02 1.683681 1.577429 -1.262583 2.282550 0.994271 3.765594 11.052350 0.452230 1.422268 -0.677369 -0.013652 0.035941 -0.005996 0.038911 -0.001772 0.008558 -0.001923 -0.019481 -0.001797 -0.014663 0.003595 0.011068 1.735991 1.503929 -0.267479 0.037490 2.251232 -0.060576 1.452813 0.000412 34 H 3.395330 14.673178 14.122686 0.121552 0.965928 0.68882181E+01 0.64651161E+02 1.564011 1.495950 -0.928321 2.442718 0.998863 3.258975 8.703887 0.535646 1.218312 -0.723129 0.024372 -0.009934 0.027316 0.037932 -0.007726 0.008791 -0.003713 -0.007261 0.001472 -0.011928 -0.001613 0.013541 1.566511 1.571958 -0.089837 0.419935 1.377177 -0.060930 1.750398 0.000521 35 H 6.612517 10.634482 13.860664 0.120122 0.967943 0.68774348E+01 0.64587917E+02 1.571741 1.498958 -0.891183 2.458129 0.999125 3.277556 8.784151 0.532350 1.225134 -0.721413 -0.021370 0.002926 0.031599 0.038258 -0.005187 -0.010037 0.003899 -0.008592 0.015649 -0.013078 -0.000772 0.013850 1.577187 1.503243 0.006297 -0.418786 1.375967 -0.024845 1.852350 0.000591 36 H 1.339201 8.511095 11.137402 0.125461 0.922974 0.64691692E+01 0.61272091E+02 1.663909 1.561177 -1.208578 2.316349 0.995165 3.651373 10.621990 0.457725 1.412821 -0.679789 0.014861 -0.034118 -0.013762 0.039677 -0.001142 -0.007409 0.004093 -0.016395 0.000647 -0.012648 0.001830 0.010818 1.711065 1.456844 -0.249203 -0.097017 2.150510 0.209596 1.525842 0.000598 37 H -0.134012 12.579875 12.747807 0.116518 1.025511 0.75915092E+01 0.73420540E+02 1.664914 1.600629 -1.024211 2.393233 0.998073 3.429828 9.472519 0.500417 1.265566 -0.712229 -0.016078 0.031707 0.017597 0.039667 -0.006578 -0.014117 0.004893 -0.014999 0.005425 -0.018596 0.001183 0.017413 1.669157 1.417620 -0.165197 -0.123058 2.095301 0.175115 1.494551 0.000221 38 H 1.838120 10.453982 9.989217 0.112736 1.085395 0.81351696E+01 0.80862807E+02 1.787631 1.700625 -1.292539 2.263592 0.994708 3.753018 10.860192 0.462213 1.333158 -0.695965 0.020323 -0.008584 -0.030874 0.037946 -0.007215 -0.010143 0.001781 -0.001571 0.000319 -0.011980 -0.001159 0.013138 1.808220 1.611822 0.024504 -0.427449 1.676942 -0.017627 2.135895 0.000093 39 H 2.755859 13.008564 12.650652 0.118849 1.037050 0.76855965E+01 0.74394397E+02 1.665915 1.602320 -0.991915 2.410058 0.998442 3.377963 9.265848 0.505116 1.252715 -0.715636 0.018469 -0.035454 0.008285 0.040825 -0.010779 0.012245 -0.002539 -0.014258 -0.006293 -0.018328 0.000517 0.017811 1.668513 1.454234 -0.195048 0.080315 2.138984 -0.009266 1.412320 0.000327 40 H 0.626123 15.711056 10.598638 0.106495 1.071099 0.81336897E+01 0.81238421E+02 1.798289 1.719590 -1.443079 2.189220 0.992314 3.930733 11.584389 0.449820 1.363307 -0.688728 -0.020980 0.014986 -0.025987 0.036607 -0.009295 0.009113 -0.000359 -0.004794 -0.008122 -0.013464 0.000034 0.013430 1.810538 1.679814 -0.072489 0.420501 1.735733 -0.109589 2.016067 -0.000129 41 H 6.096325 18.070096 10.321896 0.113779 0.978248 0.68362960E+01 0.65196729E+02 1.687322 1.572090 -1.048889 2.382603 0.997172 3.588814 10.242100 0.473736 1.355705 -0.691604 0.035803 -0.017904 -0.001234 0.040049 -0.012806 0.002739 0.001677 0.008466 -0.006083 -0.013260 -0.001336 0.014596 1.738680 2.270190 -0.403707 0.013115 1.488644 -0.015851 1.457205 0.000173 42 H 3.124713 19.855044 12.291476 0.110931 0.920420 0.65919592E+01 0.63014734E+02 1.682081 1.591376 -1.326530 2.246711 0.993759 3.888800 11.534882 0.444750 1.440663 -0.673416 -0.019147 0.008325 0.031302 0.037627 -0.006893 -0.002053 0.005818 0.022102 0.019074 -0.017294 0.004945 0.012350 1.728122 1.522362 -0.109003 -0.264754 1.549335 0.239998 2.112670 -0.000069 43 H 4.874741 18.127755 8.387645 0.120199 1.083201 0.82122366E+01 0.81456295E+02 1.769678 1.699912 -1.013664 2.403509 0.997699 3.533686 10.066523 0.467973 1.319540 -0.700882 0.018689 -0.020089 -0.029243 0.040100 -0.010479 -0.003256 0.011497 0.004106 0.007910 -0.015300 -0.001647 0.016948 1.783823 1.646804 -0.144271 -0.183650 1.511220 0.212625 2.193444 -0.000279 44 H 1.919774 20.010475 10.339560 0.119039 0.980889 0.73523540E+01 0.71717524E+02 1.717848 1.654602 -1.213064 2.310925 0.994354 3.707668 10.854699 0.449692 1.396342 -0.683531 -0.034669 0.015763 0.008356 0.038991 -0.010286 -0.005003 0.004185 0.014455 0.007381 -0.013936 -0.000744 0.014680 1.743042 2.097427 -0.316265 0.077746 1.568411 -0.006255 1.563287 -0.000111 45 H 4.586849 20.599608 7.180577 0.111742 1.027632 0.75922224E+01 0.74667182E+02 1.768245 1.676547 -1.285982 2.267971 0.994175 3.816019 11.224262 0.448592 1.388333 -0.684394 0.008735 0.027539 0.024642 0.037973 0.010524 -0.004988 0.004873 -0.003381 0.000895 -0.014158 0.003620 0.010538 1.808508 1.533364 0.103536 0.036037 1.814263 0.465097 2.077898 -0.000209 46 H 6.042870 20.564511 5.408250 0.121026 1.026492 0.73924978E+01 0.71251726E+02 1.689781 1.597296 -1.005068 2.407686 0.998097 3.421682 9.533663 0.491011 1.294229 -0.705975 0.029407 0.027326 0.000569 0.040147 0.013404 -0.005598 0.005075 -0.008597 -0.007837 -0.016764 0.001342 0.015422 1.715954 2.039704 0.424097 -0.031531 1.640716 0.013810 1.467441 -0.000135 47 H 3.833095 17.706588 3.697747 0.104810 1.010685 0.71860579E+01 0.70024435E+02 1.772465 1.646011 -1.350150 2.228591 0.993454 3.964105 11.779276 0.444571 1.413858 -0.678204 -0.007525 -0.019097 -0.028318 0.034975 0.003114 -0.001119 0.008190 0.005276 0.007870 -0.010370 0.002103 0.008267 1.849801 1.507873 0.175432 0.109950 1.889779 0.531801 2.151749 -0.000090 48 H 2.396222 17.711602 5.508348 0.113530 1.044577 0.79147290E+01 0.78550162E+02 1.774354 1.701749 -1.339005 2.242071 0.993862 3.860479 11.358287 0.449789 1.372101 -0.687305 -0.029658 -0.023308 -0.007006 0.038366 0.009796 -0.000512 0.005269 -0.000978 -0.008361 -0.010616 -0.001440 0.012055 1.795353 1.960710 0.417243 -0.115022 1.754804 0.053418 1.670543 -0.000233 49 H 4.735065 22.374529 14.034364 0.124287 0.977618 0.69186329E+01 0.65988788E+02 1.671577 1.572212 -1.032392 2.398525 0.997837 3.472228 9.816790 0.479317 1.339779 -0.695657 0.023062 -0.010406 0.030653 0.039746 0.002140 0.005939 -0.002382 0.018704 0.010724 -0.012038 0.000197 0.011840 1.712794 1.596462 -0.100232 0.338772 1.476593 -0.313659 2.065326 0.000424 50 H 2.461831 23.760872 10.233574 0.110282 1.033977 0.77391647E+01 0.76772111E+02 1.795532 1.708659 -1.447424 2.190659 0.992297 3.966719 11.865855 0.436465 1.414646 -0.678579 -0.022691 0.006098 -0.029675 0.037851 0.000077 0.008013 -0.007012 0.015385 0.012560 -0.013307 -0.000620 0.013927 1.827319 1.835111 -0.108739 0.298508 1.586601 -0.303587 2.060246 -0.000033 51 H 1.468004 2.133414 10.342505 0.118793 1.068034 0.77746016E+01 0.76054383E+02 1.742707 1.643042 -1.124108 2.348243 0.996648 3.566511 10.084486 0.480850 1.302118 -0.703330 0.034891 0.010148 -0.018002 0.040552 0.005587 -0.007611 0.001826 0.013442 0.007314 -0.011538 -0.000733 0.012270 1.778100 2.195757 0.149849 -0.294252 1.611368 0.015530 1.527173 0.000646 52 H 0.286896 0.358494 9.421012 0.114532 1.029276 0.76179965E+01 0.75026624E+02 1.777114 1.685368 -1.273259 2.279369 0.993487 3.792008 11.182179 0.444787 1.398234 -0.682793 0.018215 -0.013345 -0.030403 0.037871 0.000765 -0.010426 0.005249 0.004565 0.000695 -0.011489 -0.000820 0.012309 1.816040 1.706584 -0.120745 -0.240936 1.808156 0.417444 1.933380 0.000005 53 H 5.838943 23.467559 12.362134 0.117243 1.040391 0.77625094E+01 0.75891668E+02 1.718501 1.647736 -1.028723 2.394692 0.997750 3.508544 9.911330 0.477650 1.311610 -0.702192 0.037144 0.003571 0.010408 0.038739 0.004760 0.008897 -0.006463 0.023763 0.005088 -0.017403 0.000970 0.016433 1.748515 2.282898 0.182549 0.004625 1.488427 -0.076592 1.474219 0.000167 54 H 5.776055 2.742603 12.953891 0.119195 0.985580 0.68854278E+01 0.65776803E+02 1.688351 1.571351 -1.236920 2.296254 0.994737 3.640403 10.394970 0.476779 1.344766 -0.693071 -0.018540 0.016858 0.026772 0.036670 0.002656 -0.008071 0.004288 0.007751 -0.005174 -0.010556 0.000352 0.010204 1.749785 1.543187 -0.144113 -0.296149 1.756239 0.484295 1.949929 0.000740 55 H 4.602797 1.022836 11.994126 0.119179 1.004486 0.74653280E+01 0.72058719E+02 1.660389 1.602097 -0.910070 2.451015 0.998951 3.405578 9.464986 0.492163 1.289317 -0.707348 -0.036985 -0.001486 0.017721 0.041038 0.001766 -0.012612 0.007898 0.018778 -0.000099 -0.016718 -0.001794 0.018513 1.677937 2.021960 0.256619 -0.203387 1.582348 0.027822 1.429503 0.000218 56 H 1.322709 22.728009 11.955853 0.113637 1.011693 0.72084166E+01 0.69514212E+02 1.708049 1.601852 -1.102256 2.354513 0.996859 3.618840 10.313288 0.475813 1.334861 -0.695770 -0.037260 -0.004354 -0.003609 0.037687 0.000872 0.000693 -0.000667 0.017058 -0.009920 -0.007053 -0.003206 0.010259 1.760995 2.404336 0.075214 0.081393 1.415096 -0.081305 1.463553 0.000615 57 H 4.390214 20.256156 26.802779 0.119954 0.932890 0.65617858E+01 0.62489254E+02 1.683811 1.577547 -1.262709 2.282464 0.994268 3.765962 11.053692 0.452219 1.422244 -0.677372 -0.013654 -0.035933 -0.006001 0.038905 0.001775 0.008556 0.001927 -0.019473 -0.001797 -0.014658 0.003590 0.011068 1.736130 1.504048 0.267506 0.037495 2.251413 0.060578 1.452929 0.000289 58 H -0.746538 22.931072 28.843017 0.121517 0.966132 0.68901026E+01 0.64673422E+02 1.564226 1.496148 -0.928580 2.442554 0.998860 3.259491 8.705640 0.535613 1.218302 -0.723129 0.024369 0.009940 0.027311 0.037928 0.007730 0.008788 0.003720 -0.007258 0.001475 -0.011925 -0.001622 0.013547 1.566728 1.572172 0.089852 0.420016 1.377364 0.060935 1.750648 0.000151 59 H 2.470649 1.900268 28.580995 0.120194 0.967554 0.68740329E+01 0.64548910E+02 1.571458 1.498700 -0.890431 2.458585 0.999131 3.276755 8.781935 0.532329 1.225318 -0.721376 -0.021382 -0.002959 0.031622 0.038287 0.005160 -0.010045 -0.003872 -0.008613 0.015630 -0.013086 -0.000737 0.013823 1.576898 1.502986 -0.006287 -0.418676 1.375718 0.024825 1.851989 0.000383 60 H 4.494133 4.023655 25.857733 0.125572 0.922705 0.64668964E+01 0.61245894E+02 1.663679 1.560976 -1.208864 2.316292 0.995167 3.650810 10.620350 0.457717 1.412954 -0.679766 0.014887 0.034130 -0.013781 0.039704 0.001151 -0.007399 -0.004104 -0.016358 0.000620 -0.012625 0.001808 0.010818 1.710823 1.456656 0.249146 -0.096992 2.150180 -0.209548 1.525634 0.000543 61 H 3.020920 25.024375 27.468138 0.116610 1.025165 0.75883759E+01 0.73383543E+02 1.664642 1.600384 -1.024160 2.393333 0.998075 3.429193 9.470704 0.500409 1.265701 -0.712202 -0.016066 -0.031727 0.017591 0.039676 0.006577 -0.014118 -0.004892 -0.015010 0.005409 -0.018599 0.001187 0.017412 1.668880 1.417419 0.165156 -0.123028 2.094895 -0.175074 1.494327 0.000022 62 H 4.993052 2.080769 24.709548 0.112814 1.085106 0.81324403E+01 0.80828980E+02 1.787338 1.700361 -1.292521 2.263661 0.994708 3.752335 10.857802 0.462239 1.333193 -0.695960 0.020323 0.008566 -0.030889 0.037954 0.007216 -0.010143 -0.001780 -0.001571 0.000328 -0.011981 -0.001158 0.013138 1.807915 1.611572 -0.024491 -0.427347 1.676656 0.017609 2.135517 0.000114 63 H 5.910791 24.595686 27.370983 0.118829 1.037250 0.76874917E+01 0.74417048E+02 1.666078 1.602474 -0.992052 2.409943 0.998440 3.378419 9.267253 0.505114 1.252646 -0.715648 0.018463 0.035434 0.008282 0.040806 0.010769 0.012250 0.002535 -0.014249 -0.006282 -0.018327 0.000526 0.017801 1.668676 1.454368 0.195063 0.080329 2.139201 0.009254 1.412460 0.000025 64 H 3.781055 21.893194 25.318969 0.106498 1.071127 0.81339054E+01 0.81240590E+02 1.798266 1.719569 -1.442940 2.189267 0.992315 3.930736 11.584155 0.449843 1.363237 -0.688741 -0.020978 -0.014990 -0.025982 0.036604 0.009294 0.009113 0.000359 -0.004794 -0.008127 -0.013463 0.000033 0.013430 1.810516 1.679794 0.072483 0.420491 1.735711 0.109577 2.016042 -0.000179 65 H 1.954457 19.534154 25.042227 0.113783 0.978213 0.68359978E+01 0.65193220E+02 1.687289 1.572062 -1.048918 2.382598 0.997172 3.588745 10.241874 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0.73520716E+01 0.71714050E+02 1.717812 1.654570 -1.213010 2.310952 0.994355 3.707609 10.854457 0.449697 1.396342 -0.683531 -0.034671 -0.015760 0.008359 0.038991 0.010286 -0.005002 -0.004188 0.014450 0.007383 -0.013935 -0.000744 0.014679 1.743006 2.097378 0.316255 0.077741 1.568383 0.006252 1.563256 -0.000202 69 H 0.444981 17.004642 21.900908 0.111733 1.027658 0.75925002E+01 0.74671029E+02 1.768320 1.676612 -1.286188 2.267884 0.994172 3.816130 11.224884 0.448567 1.388391 -0.684383 0.008735 -0.027538 0.024647 0.037975 -0.010526 -0.004989 -0.004874 -0.003380 0.000889 -0.014160 0.003620 0.010540 1.808590 1.533421 -0.103543 0.036042 1.814345 -0.465136 2.078003 -0.000108 70 H 1.901002 17.039739 20.128581 0.121021 1.026472 0.73923147E+01 0.71249658E+02 1.689781 1.597294 -1.005128 2.407670 0.998097 3.421623 9.533539 0.491002 1.294258 -0.705969 0.029411 -0.027325 0.000567 0.040150 -0.013404 -0.005600 -0.005075 -0.008598 -0.007836 -0.016766 0.001344 0.015422 1.715954 2.039706 -0.424102 -0.031529 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0.020986 -0.029606 0.012878 0.016728 9.298097 6.347708 -0.038480 2.554391 12.633887 -3.206527 8.912697 0.000105 107 C 0.810424 3.632571 1.444064 -0.005365 34.533937 0.43270874E+03 0.10107390E+05 9.250055 6.956980 -0.058727 1.996678 0.999110 26.910929 75.793862 0.625152 0.419447 -1.067910 0.023018 -0.031612 0.024495 0.046143 0.003774 -0.007705 0.003175 0.019540 -0.027404 -0.013538 -0.003441 0.016980 10.698418 7.018997 -0.452667 3.353338 13.516439 -4.267817 11.559819 0.018010 108 C 0.430962 4.647885 0.421885 0.571388 23.295587 0.26552695E+03 0.56023410E+04 7.605942 5.827634 -0.182234 1.992533 0.999204 23.071297 66.002382 0.605254 0.479631 -1.011900 -0.001045 0.046825 -0.039201 0.061076 -0.016380 -0.063023 0.048330 0.060623 -0.018202 -0.075519 -0.019206 0.094725 8.737391 7.329061 -0.300046 2.896868 9.829042 -2.978653 9.054069 -0.004690 109 C 3.226732 20.664789 1.368696 0.575002 23.165481 0.25985767E+03 0.54523191E+04 7.571692 5.760043 -0.163177 2.001122 0.999316 22.907381 65.316124 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32.887034 0.43031488E+03 0.10159427E+05 9.195923 7.122633 -0.169554 1.941067 0.998417 28.856294 84.993923 0.586810 0.442106 -1.041311 -0.008782 0.030963 -0.006459 0.032826 0.006643 0.023631 -0.008800 0.032668 -0.010743 -0.027834 -0.005457 0.033291 10.353866 6.445590 -0.591958 -2.758194 14.248985 2.894626 10.367025 0.009954 113 C 2.994045 24.294852 2.302260 -0.144494 32.896077 0.44590627E+03 0.10575137E+05 8.964438 7.094877 -0.008362 1.969707 0.999373 29.728608 86.512726 0.610079 0.423328 -1.057298 0.011789 -0.028027 -0.008150 0.031479 0.015448 0.004690 -0.019693 0.007743 -0.015775 -0.028725 0.006281 0.022444 9.827562 6.297872 -1.265448 -2.847061 13.688873 3.042321 9.495939 0.008244 114 C 1.810159 23.031350 3.945049 -0.146763 34.748037 0.44737379E+03 0.10660651E+05 9.418932 7.158759 -0.068177 1.953420 0.999113 30.097262 88.933729 0.598352 0.429572 -1.049286 0.008977 -0.034886 -0.014366 0.038781 0.013490 0.008516 -0.006596 0.056650 0.035086 -0.038614 0.010109 0.028505 10.715777 6.032410 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5.931444 4.395491 -0.082440 31.820907 0.41788171E+03 0.97627622E+04 8.832065 6.898435 0.037999 1.995380 0.999692 28.795615 83.499406 0.613914 0.427050 -1.053713 0.023185 0.012629 0.012563 0.029238 -0.000584 -0.008561 0.006347 -0.020897 -0.088499 -0.032181 0.006138 0.026043 9.824467 10.298243 2.010759 2.019751 5.625990 -0.756821 13.549169 0.006723 124 C 1.531260 7.916948 7.018948 0.696204 19.934792 0.27401161E+03 0.58077178E+04 6.945835 6.020328 -0.316669 1.951298 0.999295 22.253294 63.120099 0.582595 0.496024 -1.006766 0.032475 0.064655 0.004404 0.072486 -0.017082 -0.005100 -0.002414 0.036696 0.059614 -0.035313 0.013053 0.022260 7.457068 7.752977 0.904197 0.279352 7.426453 0.148795 7.191773 0.001319 125 C 1.651750 5.409998 6.863796 0.698609 20.258306 0.28342037E+03 0.60420995E+04 6.954470 6.067112 -0.285087 1.960655 0.999342 22.118221 62.379628 0.589909 0.487040 -1.014047 0.039039 -0.060496 -0.002637 0.072047 0.017524 -0.003257 -0.002338 0.025194 0.065992 -0.032587 0.009341 0.023245 7.404382 7.618848 -0.963354 -0.428399 7.307554 0.480050 7.286745 0.000982 126 C 6.958911 7.004418 3.222869 -0.068130 31.662238 0.43957414E+03 0.10454976E+05 9.007768 7.230281 -0.220459 1.920587 0.998172 29.299978 87.206218 0.577438 0.445974 -1.036903 0.007091 -0.013957 0.031572 0.035240 -0.018832 -0.017091 0.008666 -0.009323 -0.037911 -0.024444 -0.008155 0.032598 10.049777 10.770263 1.888271 2.362754 6.094334 -0.306225 13.284734 0.009911 127 C 0.694824 6.616092 6.895003 -0.307172 36.300428 0.49561999E+03 0.12100984E+05 10.908228 8.514256 -0.550046 1.811714 0.995945 31.979204 95.247691 0.457360 0.548499 -0.988370 -0.092847 -0.003440 -0.007756 0.093233 0.001463 -0.007904 -0.015081 0.041704 0.098726 -0.040409 0.002472 0.037937 12.941675 12.073206 -0.046832 -0.373745 10.221686 1.152245 16.530133 0.000452 128 C -0.207788 6.579992 8.135633 0.105451 34.929804 0.44440863E+03 0.10539142E+05 9.643027 7.238238 -0.422473 1.870374 0.998756 27.534614 80.334776 0.584210 0.442094 -1.045063 0.023314 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7.453839 5.552922 0.170385 2.119675 0.999790 22.098679 61.577596 0.633753 0.468683 -1.022399 -0.026665 0.001844 -0.053113 0.059459 -0.002418 -0.022665 0.009146 -0.159497 -0.170895 -0.077109 -0.031712 0.108821 8.717419 10.343653 0.603690 1.929569 4.188687 -0.179627 11.619916 -0.005130 132 C 0.392722 7.082134 4.392252 -0.142117 32.973945 0.45483584E+03 0.10897113E+05 9.146549 7.257206 -0.131272 1.938912 0.998286 30.105960 89.567900 0.588754 0.434226 -1.045144 -0.014865 -0.005188 -0.033667 0.037166 -0.005185 -0.017505 0.007112 0.009097 -0.078143 -0.032820 0.006136 0.026684 10.277877 9.433886 1.554431 2.270898 6.014420 -0.830763 15.385326 0.004316 133 C 4.413500 6.473948 11.480975 0.584706 23.550290 0.24787120E+03 0.51199669E+04 7.587032 5.582829 0.082579 2.092140 0.999688 22.088830 61.707306 0.628856 0.471535 -1.020317 -0.028376 -0.016422 0.052210 0.061651 0.029674 0.032719 0.043127 -0.138422 -0.111747 -0.077458 -0.032978 0.110436 9.004628 10.790749 -0.937599 -2.882348 4.862282 -1.420376 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191 C 4.273693 22.655307 13.278916 -0.076634 30.915233 0.41198226E+03 0.95902538E+04 8.672796 6.865063 0.053158 2.005137 0.999529 28.580697 82.711789 0.613356 0.428985 -1.052582 0.000076 0.003654 -0.024859 0.025126 -0.013009 0.017261 0.014125 -0.008722 -0.016382 -0.030675 0.013802 0.016873 9.671029 10.650395 2.466407 -1.184185 7.845105 -3.888333 10.517588 0.002766 192 C 0.105885 2.600459 11.773321 -0.032105 36.356245 0.43060332E+03 0.10013547E+05 9.467678 6.853089 0.115511 2.045459 0.999354 26.938068 74.906887 0.643975 0.409003 -1.078141 -0.025684 -0.037691 -0.014609 0.047893 -0.003694 0.002063 -0.004873 0.003166 0.034604 -0.010228 -0.002978 0.013206 11.616720 10.721142 4.399969 0.260357 14.776518 5.425727 9.352501 0.006583 193 C 2.916231 23.496640 11.001092 -0.151995 34.222487 0.47144195E+03 0.11404536E+05 9.364242 7.396170 -0.179421 1.915358 0.998169 30.726337 92.062860 0.581889 0.435128 -1.043883 -0.018357 -0.025148 0.023867 0.039230 -0.009470 0.014986 0.015975 -0.026590 0.013861 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34.789185 0.43842313E+03 0.10242578E+05 9.165666 6.912692 0.044972 2.018548 0.999385 27.203811 75.849922 0.641443 0.408726 -1.078196 0.027011 0.022976 -0.034005 0.049131 -0.002974 0.002251 0.006212 0.010276 0.010908 -0.010768 0.004022 0.006745 10.765840 11.118076 2.763718 -1.666558 9.206729 -5.164278 11.972715 0.007936 200 C 4.269997 -0.005014 8.926998 0.691795 20.459776 0.28541537E+03 0.61105731E+04 7.080057 6.139625 -0.346401 1.940720 0.999627 22.422943 63.893570 0.577649 0.495265 -1.007288 -0.043478 0.036716 -0.047513 0.074135 0.015299 -0.019399 0.013758 -0.001218 -0.001752 -0.032496 0.013365 0.019131 7.587788 7.475387 -0.291891 0.955645 6.913163 -0.602437 8.374814 0.000097 201 C 0.866106 3.735857 12.342409 0.568791 24.290575 0.26073023E+03 0.54598453E+04 7.784416 5.747634 -0.033044 2.046946 0.999416 22.626580 63.862812 0.615601 0.475136 -1.017308 0.026303 0.043138 0.035795 0.061919 -0.062212 0.028442 -0.052328 -0.010329 0.019868 -0.069894 -0.026804 0.096698 9.391596 8.746328 3.450505 0.459297 10.881994 3.649765 8.546465 -0.004709 202 C 4.926866 23.307114 12.274401 -0.138774 31.995964 0.43428102E+03 0.10261315E+05 8.865260 7.037820 -0.010154 1.976008 0.999294 29.636466 86.903180 0.606090 0.427697 -1.051537 -0.016881 -0.018272 0.021627 0.032963 -0.007203 0.014782 0.014505 0.008341 -0.055672 -0.031464 0.011991 0.019473 9.864599 9.855298 2.261408 -1.296427 8.409132 -4.576240 11.329367 0.002310 203 C 5.975306 23.309621 9.360953 0.696959 20.279377 0.27368084E+03 0.58004835E+04 7.051113 6.027403 -0.378475 1.930331 0.999324 22.295212 63.292216 0.580549 0.497791 -1.005606 0.042115 -0.054043 -0.024818 0.072872 0.025276 0.010346 -0.011322 0.007422 0.034842 -0.036264 0.016473 0.019791 7.663165 7.669301 -0.596591 -0.425396 8.203939 0.834914 7.116254 0.000011 204 C 6.148499 2.266283 12.248199 -0.076948 32.629613 0.40975127E+03 0.95207966E+04 8.996004 6.836501 0.048732 2.004536 0.999534 28.490122 82.244472 0.616275 0.427739 -1.053855 -0.002562 -0.017107 -0.023911 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0.017564 210 C 5.878902 20.421615 29.018777 0.571463 23.301177 0.26559970E+03 0.56042639E+04 7.607045 5.828377 -0.182020 1.992503 0.999206 23.075163 66.015880 0.605224 0.479622 -1.011904 0.001057 -0.046852 0.039230 0.061117 -0.016428 -0.063101 0.048374 0.060705 -0.018224 -0.075588 -0.019262 0.094851 8.738757 7.330127 -0.300213 2.897383 9.830623 -2.979344 9.055522 -0.005102 211 C 3.083132 4.404711 28.071966 0.574964 23.163080 0.25982750E+03 0.54515225E+04 7.571232 5.759754 -0.163194 2.001155 0.999316 22.905590 65.309835 0.609705 0.478800 -1.012508 0.000460 0.051845 0.027709 0.058787 -0.004274 0.064917 -0.037735 0.091579 0.039289 -0.076163 -0.021342 0.097505 8.750578 6.915724 -0.669976 -2.615937 11.492218 2.533640 7.843791 -0.002954 212 C 3.423865 3.155247 27.332711 -0.009465 34.901310 0.43105196E+03 0.10048962E+05 9.288954 6.920335 -0.031490 2.004268 0.999153 26.873256 75.366429 0.630607 0.416635 -1.070780 0.020053 -0.037128 -0.016561 0.045331 0.005916 0.002557 -0.001231 0.023167 -0.017884 -0.010728 -0.005478 0.016206 10.854070 6.553033 -0.983241 -2.930223 15.915251 3.616351 10.093927 0.019094 213 C 2.986901 1.937872 27.808177 -0.089555 30.970196 0.40079083E+03 0.92215857E+04 8.514826 6.653812 0.176797 2.036242 0.999577 28.314036 80.203120 0.642634 0.414242 -1.066906 0.010999 -0.009702 -0.023315 0.027544 0.006967 0.000845 -0.006182 0.038015 0.036581 -0.027325 0.013119 0.014206 9.370406 5.882919 -0.415221 -2.377822 13.947313 2.272745 8.280984 0.001065 214 C 4.188654 3.206389 26.176576 -0.062532 32.885373 0.43029128E+03 0.10158670E+05 9.195433 7.122297 -0.169346 1.941148 0.998417 28.855138 84.988025 0.586844 0.442088 -1.041328 0.008792 -0.030949 0.006473 0.032819 0.006645 0.023620 -0.008785 0.032629 -0.010762 -0.027813 -0.005455 0.033269 10.353290 6.445259 -0.591907 -2.758021 14.248177 2.894453 10.366435 0.010804 215 C 3.315819 0.774648 27.138402 -0.144469 32.895061 0.44589201E+03 0.10574685E+05 8.964162 7.094691 -0.008311 1.969734 0.999373 29.727985 86.509665 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37.024295 0.50557986E+03 0.12402280E+05 10.948171 8.521187 -0.450698 1.834860 0.994834 32.042195 95.573148 0.463610 0.538569 -0.993170 0.008569 0.010833 0.089441 0.090501 -0.005239 0.003556 -0.002101 -0.075193 -0.002343 -0.037882 -0.000609 0.038490 12.808955 10.667033 -2.452957 0.320719 15.582874 -0.545519 12.176959 0.000167 219 C 2.989652 24.224658 24.504641 0.698829 19.820197 0.28584407E+03 0.61263053E+04 6.945671 6.160854 -0.362978 1.937897 0.999539 22.395190 63.993793 0.573922 0.497948 -1.005229 -0.067825 -0.017215 -0.029510 0.075943 -0.010597 -0.010953 -0.002888 -0.041942 0.029045 -0.031455 0.012788 0.018667 7.234791 7.399569 -0.114569 1.052344 6.795505 -0.085356 7.509300 0.000902 220 C 5.445597 24.658360 24.182854 0.699418 20.251752 0.28493993E+03 0.60961375E+04 7.015177 6.125459 -0.318459 1.951834 0.999537 22.284916 63.419813 0.579762 0.493805 -1.008315 0.059502 0.008825 -0.046257 0.075882 -0.005314 0.018859 0.001432 -0.038973 0.001502 -0.031573 0.011516 0.020057 7.405048 7.145979 -0.234769 -0.950940 6.949231 -0.278582 8.119934 0.000966 221 C 4.721477 23.422434 26.193651 0.106768 35.051544 0.44869415E+03 0.10663507E+05 9.658478 7.263476 -0.461222 1.857410 0.998685 27.590590 80.514296 0.584503 0.440930 -1.046029 -0.011953 0.040944 -0.028465 0.051279 -0.029751 0.002378 -0.036188 -0.030503 0.005935 -0.043360 -0.010348 0.053709 11.335999 7.011726 -0.977994 3.081226 16.578811 -4.036594 10.417461 0.011458 222 C 5.592713 23.728282 27.260287 -0.136528 32.306632 0.44618093E+03 0.10570558E+05 8.832523 7.080969 0.069678 1.996324 0.999529 29.530380 85.553992 0.613498 0.421411 -1.059773 0.013721 -0.023227 0.012525 0.029743 0.015765 -0.006704 0.016643 0.000605 -0.040996 -0.028576 0.004380 0.024196 9.588734 6.835435 -0.782336 3.222310 12.008170 -3.352419 9.922598 0.009443 223 C 4.320779 22.116313 26.044387 -0.147270 34.780086 0.44778163E+03 0.10692333E+05 9.470755 7.190270 -0.139074 1.931499 0.998883 30.265268 90.058444 0.592440 0.432968 -1.045309 0.012450 -0.029071 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6.020327 -0.316660 1.951304 0.999295 22.253230 63.119962 0.582594 0.496025 -1.006764 -0.032479 -0.064649 -0.004394 0.072482 -0.017080 -0.005094 -0.002410 0.036689 0.059640 -0.035312 0.013051 0.022261 7.457068 7.752979 0.904202 0.279409 7.426458 0.148821 7.191765 0.001241 227 C 4.658114 19.659502 22.576866 0.698602 20.258245 0.28341877E+03 0.60420508E+04 6.954424 6.067071 -0.284999 1.960685 0.999342 22.118138 62.379117 0.589915 0.487036 -1.014050 -0.039040 0.060501 0.002648 0.072052 0.017514 -0.003247 -0.002343 0.025183 0.065977 -0.032574 0.009337 0.023236 7.404344 7.618808 -0.963343 -0.428296 7.307501 0.479959 7.286722 0.000704 228 C -0.649047 18.065082 26.217793 -0.068241 31.667689 0.43966547E+03 0.10457726E+05 9.008740 7.230992 -0.220581 1.920497 0.998172 29.303917 87.221277 0.577413 0.445969 -1.036902 -0.007094 0.013938 -0.031597 0.035256 -0.018782 -0.017088 0.008624 -0.009265 -0.037800 -0.024416 -0.008104 0.032520 10.050931 10.771541 1.888500 2.363105 6.094953 -0.306238 13.286301 0.009409 229 C 5.615040 18.453408 22.545659 -0.307183 36.300722 0.49562413E+03 0.12101096E+05 10.908211 8.514239 -0.550031 1.811723 0.995945 31.979082 95.247005 0.457365 0.548492 -0.988374 0.092843 0.003444 0.007786 0.093233 0.001487 -0.007935 -0.015076 0.041719 0.098715 -0.040413 0.002465 0.037948 12.941666 12.073259 -0.046829 -0.373462 10.221664 1.152245 16.530076 0.000171 230 C 6.517652 18.489508 21.305029 0.105761 34.923901 0.44431853E+03 0.10536576E+05 9.642509 7.237912 -0.422883 1.870286 0.998755 27.531535 80.326758 0.584168 0.442144 -1.045023 -0.023287 -0.001763 0.049589 0.054813 0.010301 -0.029603 0.008636 0.029308 0.102586 -0.040070 -0.010699 0.050768 11.497605 10.239132 -1.885954 -4.157183 7.587274 -1.990453 16.666409 0.011616 231 C 0.387317 19.097945 23.882265 -0.131045 31.850688 0.43754127E+03 0.10366183E+05 8.883436 7.091846 -0.025621 1.973798 0.998792 29.679131 87.378771 0.599757 0.431053 -1.048626 0.016556 0.001163 0.024691 0.029751 -0.005593 -0.018686 -0.008386 -0.035545 -0.030878 -0.031943 0.006982 0.024961 9.831041 10.890219 2.065240 3.078372 5.573381 -0.038333 13.029522 0.005661 232 C 6.421702 18.488506 23.862540 0.104449 34.170521 0.44949965E+03 0.10699927E+05 9.564646 7.332379 -0.429317 1.869523 0.998793 27.667124 81.111638 0.573671 0.448530 -1.040354 -0.019797 -0.001897 -0.047037 0.051069 -0.008505 0.036030 0.010501 0.012751 0.110445 -0.040902 -0.015371 0.056272 11.211267 10.947234 1.868489 2.958521 6.042481 -0.636423 16.644087 0.012315 233 C 1.471130 18.565720 27.444880 0.579582 23.125056 0.24672474E+03 0.50877400E+04 7.454092 5.553049 0.170564 2.119702 0.999791 22.099585 61.581026 0.633742 0.468685 -1.022395 0.026689 -0.001838 0.053130 0.059485 -0.002436 -0.022676 0.009154 -0.159611 -0.171049 -0.077163 -0.031742 0.108905 8.717787 10.344122 0.603731 1.929782 4.188809 -0.179622 11.620429 -0.005588 234 C 5.917142 17.987366 25.048410 -0.142121 32.976300 0.45487225E+03 0.10898236E+05 9.146998 7.257512 -0.131335 1.938868 0.998286 30.107785 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-0.134367 33.316810 0.45327195E+03 0.10842492E+05 9.199330 7.246155 -0.114285 1.944668 0.998368 29.972085 88.889965 0.589452 0.434398 -1.045793 0.016860 0.001729 -0.028330 0.033012 0.007456 0.018784 -0.001450 -0.035736 -0.015319 -0.030589 0.008394 0.022195 10.331488 10.636166 -2.060504 -4.180708 7.241361 -1.123739 13.116937 0.007970 238 C 1.173077 17.616338 20.141535 -0.085440 31.896799 0.41484907E+03 0.96681575E+04 8.834002 6.863581 0.061745 2.003623 0.999610 28.731709 83.040034 0.617177 0.425836 -1.055131 -0.020776 0.011044 0.012283 0.026542 -0.003120 0.012128 0.007128 -0.027205 -0.056168 -0.026810 0.002614 0.024197 9.954953 9.641693 -1.503927 -3.190577 6.917023 -2.271689 13.306142 0.005172 239 C -0.142940 19.324072 19.130542 -0.063405 32.782736 0.43287710E+03 0.10242067E+05 9.178980 7.127881 -0.216129 1.919154 0.998840 29.164674 86.186665 0.588160 0.440137 -1.041764 -0.014165 -0.019980 0.024962 0.034971 0.028529 0.020968 0.008531 -0.003465 -0.024140 -0.030286 -0.011124 0.041410 10.470960 10.336811 -2.258092 -3.454824 7.630751 -1.801520 13.445317 0.013309 240 C 6.288230 19.323571 20.225735 -0.140954 34.773567 0.45407977E+03 0.10868258E+05 9.471638 7.239569 -0.113037 1.942911 0.998344 30.123364 89.408268 0.591226 0.432837 -1.046580 0.016667 -0.006290 -0.039410 0.043249 0.008677 0.025564 0.020073 0.002750 -0.060487 -0.038569 0.001317 0.037252 10.940374 9.261910 -1.577032 -3.654697 7.576112 -2.720639 15.983100 0.003481 241 C 5.345106 16.044480 28.878345 0.580681 23.354542 0.25163676E+03 0.52182006E+04 7.533419 5.636559 0.026522 2.069150 0.999589 22.294832 62.437422 0.623841 0.473462 -1.019116 -0.032226 0.036575 0.043273 0.065183 0.034613 -0.008482 -0.073817 -0.066026 0.001191 -0.067244 -0.032842 0.100087 8.820178 9.670006 -1.774858 -0.956697 7.330987 3.497473 9.459539 -0.005063 242 C 0.131825 14.948943 27.999247 -0.076660 30.922039 0.41208036E+03 0.95932567E+04 8.674381 6.866078 0.052489 2.004873 0.999528 28.585168 82.732008 0.613275 0.429009 -1.052550 0.000099 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10.996452 8.541295 -0.460745 1.830276 0.994945 32.140269 96.016427 0.453093 0.553564 -0.985219 0.002456 -0.024325 0.088674 0.091983 -0.034168 -0.010656 0.000945 0.022283 -0.004559 -0.036082 -0.002726 0.038809 13.031931 11.806273 -2.021761 -0.148269 14.991994 0.004799 12.297526 -0.000110 246 C 1.841978 12.058680 25.350176 0.100503 35.072119 0.44723336E+03 0.10611332E+05 9.618031 7.226903 -0.448485 1.860459 0.998700 27.570616 80.172584 0.589480 0.437927 -1.048687 -0.032672 0.036033 -0.017120 0.051564 -0.037066 0.021204 -0.010669 -0.041884 -0.049775 -0.042138 -0.014295 0.056434 11.478513 12.128852 -4.919987 -0.277954 13.603175 -4.022942 8.703512 0.002400 247 C 0.138338 13.865188 25.845957 0.105362 33.690428 0.44855778E+03 0.10672716E+05 9.441823 7.316706 -0.493465 1.847007 0.998616 27.740570 81.328820 0.575182 0.447553 -1.040843 0.031259 -0.026563 -0.030827 0.051313 -0.029331 -0.036829 0.023475 -0.019532 0.023006 -0.043926 -0.016249 0.060175 10.912334 12.903905 -3.311116 -1.631235 8.742871 4.014008 11.090224 0.000306 248 C 3.793989 10.639496 25.412002 -0.078845 33.146964 0.42595496E+03 0.99918864E+04 9.079734 6.965332 0.066363 2.004412 0.999636 28.849948 83.629888 0.611323 0.427121 -1.054430 -0.028478 0.013929 -0.005036 0.032100 0.008342 0.000747 0.024394 0.015990 0.022458 -0.029603 0.004130 0.025474 10.408720 9.716605 -2.597572 -0.557780 12.749177 -4.625895 8.760378 0.003360 249 C 3.079323 11.702443 24.855279 -0.149146 34.904237 0.46180589E+03 0.11092950E+05 9.460270 7.288548 -0.088440 1.945761 0.998881 30.318409 89.964646 0.591105 0.431374 -1.048123 0.014689 -0.036257 0.006387 0.039638 0.022546 -0.006806 0.009032 -0.009711 0.071114 -0.036905 0.010726 0.026180 10.799135 12.008393 -4.136367 -0.498873 12.320213 -3.527128 8.068797 0.001331 250 C 6.055055 15.189610 27.877952 -0.039000 34.798571 0.43854199E+03 0.10246165E+05 9.167439 6.913692 0.044365 2.018298 0.999385 27.208354 75.868380 0.641381 0.408733 -1.078179 0.027049 -0.022860 -0.034067 0.049141 0.002959 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0.999293 29.642085 86.926252 0.606029 0.427706 -1.051521 -0.016859 0.018397 0.021557 0.032975 0.007180 0.014811 -0.014403 0.008438 -0.055813 -0.031434 0.011884 0.019550 9.866688 9.857366 -2.262222 -1.297016 8.411183 4.577553 11.331516 0.001726 254 C 1.833438 14.294629 24.081284 0.696939 20.279730 0.27368552E+03 0.58005914E+04 7.051134 6.027402 -0.378371 1.930364 0.999324 22.295135 63.291468 0.580558 0.497783 -1.005613 0.042109 0.054055 -0.024815 0.072876 -0.025269 0.010338 0.011330 0.007432 0.034879 -0.036263 0.016486 0.019776 7.663233 7.669336 0.596637 -0.425474 8.203952 -0.834975 7.116409 0.000007 255 C 2.006631 10.268467 26.968530 -0.077421 32.651427 0.41003871E+03 0.95292399E+04 8.999454 6.838465 0.049420 2.004487 0.999539 28.505016 82.297742 0.616239 0.427685 -1.053878 -0.002668 0.017045 -0.024054 0.029601 0.019944 0.000326 0.016733 0.009783 0.030615 -0.030081 0.004979 0.025102 10.430238 10.332749 -3.873601 -0.316348 12.674828 -4.155845 8.283136 0.001762 256 C 1.309991 11.306345 26.396498 -0.127335 33.253849 0.42874568E+03 0.10068848E+05 9.053798 6.947617 0.091572 2.009741 0.999563 29.166901 84.461682 0.617764 0.422185 -1.058016 0.014542 -0.030376 0.007256 0.034450 0.012386 -0.013891 0.018966 0.027207 -0.003957 -0.033904 0.011442 0.022462 10.481779 9.328836 -3.643200 0.050117 13.609149 -4.883032 8.507351 0.001464 257 C 5.395370 14.745880 26.747725 -0.083271 32.286402 0.43101564E+03 0.10178760E+05 9.007735 7.089549 -0.104918 1.949388 0.999155 29.329895 86.363259 0.593101 0.437296 -1.044301 0.029102 -0.005348 -0.015073 0.033207 -0.000190 0.000879 -0.024845 -0.015149 -0.067812 -0.034241 0.003730 0.030511 10.034186 10.867551 -1.320573 -0.710102 7.981288 4.316018 11.253720 0.002462 258 C 4.776640 8.593825 17.234564 -0.056227 32.142720 0.42108192E+03 0.99005286E+04 9.077091 7.059001 -0.219912 1.926918 0.998220 28.758533 84.890765 0.587034 0.443763 -1.038988 0.008148 0.031938 0.002145 0.033031 -0.002032 -0.029616 -0.010069 0.035867 -0.010885 -0.030233 -0.009954 0.040187 10.167758 6.830454 0.235548 3.046837 12.701025 3.107615 10.971796 0.012091 259 C 3.493060 10.195766 16.017781 -0.097269 30.952247 0.40847905E+03 0.94409513E+04 8.506255 6.716134 0.157384 2.027712 0.999596 28.496129 80.837310 0.639971 0.414095 -1.067259 0.012886 0.001965 0.024138 0.027433 -0.009163 -0.002957 -0.014439 0.035956 0.020919 -0.029599 0.012851 0.016748 9.297739 6.347590 0.038326 2.554246 12.633173 3.206404 8.912452 0.000673 260 C 3.965356 8.902179 16.164395 -0.004981 34.526126 0.43260042E+03 0.10104321E+05 9.249236 6.956557 -0.059237 1.996585 0.999109 26.906652 75.782075 0.625105 0.419501 -1.067866 0.023192 0.031577 0.024394 0.046152 -0.003772 -0.007897 -0.003267 0.019892 -0.027514 -0.013745 -0.003499 0.017244 10.697283 7.018476 0.452274 3.352744 13.514733 4.267126 11.558641 0.017488 261 C 3.585894 7.886865 15.142216 0.571171 23.300684 0.26560249E+03 0.56042264E+04 7.606507 5.828124 -0.181272 1.992795 0.999206 23.073324 66.005776 0.605293 0.479575 -1.011949 -0.000974 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8.514092 6.653350 0.177009 2.036348 0.999577 28.311773 80.193925 0.642667 0.414236 -1.066916 -0.010991 -0.009718 0.023291 0.027526 -0.006958 0.000853 0.006181 0.037980 0.036550 -0.027301 0.013113 0.014188 9.369487 5.882439 0.415090 -2.377599 13.945679 -2.272340 8.280342 0.001440 265 C 5.276142 15.741139 17.984417 -0.062477 32.882855 0.43025275E+03 0.10157520E+05 9.195016 7.122015 -0.169372 1.941170 0.998416 28.853391 84.981517 0.586852 0.442093 -1.041326 -0.008797 -0.030932 -0.006475 0.032803 -0.006628 0.023640 0.008768 0.032652 -0.010756 -0.027803 -0.005491 0.033294 10.352770 6.444966 0.591867 -2.757868 14.247312 -2.894282 10.366031 0.010554 266 C 6.148977 13.309398 17.022591 -0.144386 32.890743 0.44582846E+03 0.10572741E+05 8.963295 7.094127 -0.008094 1.969840 0.999373 29.725111 86.497918 0.610133 0.423313 -1.057317 0.011796 0.028014 -0.008167 0.031475 -0.015440 0.004699 0.019694 0.007763 -0.015687 -0.028727 0.006302 0.022425 9.826156 6.297105 1.265089 -2.846680 13.686507 -3.041597 9.494857 0.008914 267 C 4.965091 14.572900 18.665380 -0.146764 34.746754 0.44735904E+03 0.10660172E+05 9.418585 7.158553 -0.068113 1.953455 0.999113 30.096524 88.929937 0.598374 0.429562 -1.049296 0.008956 0.034874 -0.014356 0.038762 -0.013491 0.008516 0.006583 0.056616 0.035050 -0.038591 0.010093 0.028497 10.715312 6.032194 0.425325 -2.383556 16.748415 -2.229549 9.365327 -0.000058 268 C 5.383271 13.347002 18.184319 0.108468 34.544318 0.44776176E+03 0.10627403E+05 9.532933 7.236917 -0.482992 1.850715 0.998649 27.520780 80.050754 0.588348 0.438623 -1.048231 -0.006573 -0.044320 0.020389 0.049226 0.026407 0.005063 -0.031716 -0.050234 -0.048534 -0.043706 -0.011663 0.055369 11.086661 6.377881 0.799604 -2.477937 17.328662 -2.454596 9.553442 0.010063 269 C 5.149081 12.010797 18.923280 -0.306508 37.024598 0.50559416E+03 0.12402708E+05 10.948112 8.521229 -0.450675 1.834865 0.994834 32.042381 95.573731 0.463616 0.538559 -0.993175 -0.008564 0.010833 -0.089436 0.090496 0.005225 0.003544 0.002097 -0.075191 -0.002352 -0.037875 -0.000613 0.038488 12.808714 10.666866 2.452784 0.320690 15.582486 0.545493 12.176790 0.000314 270 C 6.475144 11.689908 19.656352 0.698833 19.820242 0.28584674E+03 0.61263674E+04 6.945638 6.160854 -0.362976 1.937896 0.999539 22.395119 63.993298 0.573927 0.497943 -1.005233 0.067817 -0.017218 0.029505 0.075935 0.010603 -0.010952 0.002891 -0.041960 0.029034 -0.031463 0.012783 0.018680 7.234709 7.399505 0.114576 1.052344 6.795442 0.085349 7.509181 0.001068 271 C 4.019199 12.123610 19.978139 0.699428 20.251637 0.28493886E+03 0.60961137E+04 7.015165 6.125461 -0.318475 1.951828 0.999537 22.284939 63.420044 0.579759 0.493807 -1.008313 -0.059497 0.008825 0.046254 0.075876 0.005315 0.018864 -0.001431 -0.038982 0.001498 -0.031580 0.011518 0.020062 7.404992 7.145940 0.234782 -0.950912 6.949188 0.278549 8.119849 0.001057 272 C 4.743319 10.887684 17.967342 0.106793 35.050293 0.44868182E+03 0.10663138E+05 9.658311 7.263444 -0.461189 1.857426 0.998685 27.589909 80.511953 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33.982799 0.42744479E+03 0.99419852E+04 9.100035 6.883028 0.134590 2.058900 0.999364 26.756862 74.905274 0.633582 0.415633 -1.071637 0.020524 -0.001217 0.036049 0.041500 0.008622 -0.010907 -0.010930 -0.000778 -0.007441 -0.012945 -0.007379 0.020324 10.596693 11.475319 -1.844210 3.381009 5.630736 0.811940 14.684023 0.018005 276 C 1.056418 6.603306 19.115822 -0.082270 31.815330 0.41779320E+03 0.97601738E+04 8.831184 6.897823 0.037913 1.995402 0.999692 28.791814 83.486059 0.613926 0.427065 -1.053705 0.023112 -0.012695 0.012555 0.029206 0.000718 -0.008627 -0.006408 -0.021412 -0.088630 -0.032266 0.005915 0.026351 9.823468 10.297383 -2.010481 2.019925 5.625416 0.756725 13.547605 0.007583 277 C 4.686192 4.617802 21.739279 0.696213 19.934480 0.27401069E+03 0.58076638E+04 6.945628 6.020221 -0.316329 1.951416 0.999296 22.252620 63.116951 0.582618 0.496008 -1.006779 0.032467 -0.064632 0.004402 0.072462 0.017042 -0.005097 0.002431 0.036650 0.059609 -0.035270 0.013026 0.022244 7.456777 7.752650 -0.904162 0.279258 7.426199 -0.148676 7.191482 0.001617 278 C 4.806682 7.124752 21.584127 0.698614 20.258150 0.28341900E+03 0.60420549E+04 6.954380 6.067058 -0.284901 1.960715 0.999342 22.118108 62.378951 0.589918 0.487033 -1.014052 0.039032 0.060480 -0.002629 0.072030 -0.017511 -0.003256 0.002333 0.025160 0.065956 -0.032560 0.009329 0.023231 7.404241 7.618690 0.963302 -0.428421 7.307392 -0.480015 7.286640 0.001141 279 C 2.817043 5.530332 17.943200 -0.067661 31.643256 0.43928096E+03 0.10446190E+05 9.004907 7.228491 -0.221147 1.920616 0.998166 29.284976 87.152075 0.577439 0.446051 -1.036865 0.007045 0.013816 0.031533 0.035141 0.018991 -0.016986 -0.008764 -0.009696 -0.038700 -0.024525 -0.008309 0.032834 10.046320 10.767555 -1.887720 2.361948 6.092536 0.305943 13.278870 0.010347 280 C 3.849756 5.918658 21.615334 -0.307259 36.302447 0.49567733E+03 0.12102676E+05 10.908190 8.514438 -0.549961 1.811736 0.995945 31.979736 95.248935 0.457383 0.548459 -0.988393 -0.092803 0.003424 -0.007743 0.093189 -0.001451 -0.007898 0.015082 0.041696 0.098686 -0.040400 0.002478 0.037922 12.941339 12.073249 0.046871 -0.373933 10.221621 -1.152153 16.529147 0.000557 281 C 2.947144 5.954758 22.855964 0.105737 34.923422 0.44432034E+03 0.10536611E+05 9.642319 7.237863 -0.422775 1.870315 0.998756 27.531484 80.326113 0.584178 0.442136 -1.045030 0.023307 -0.001788 -0.049562 0.054798 -0.010299 -0.029620 -0.008649 0.029304 0.102604 -0.040079 -0.010708 0.050787 11.497196 10.239075 1.885917 -4.157123 7.587109 1.990377 16.665405 0.012042 282 C 1.780679 6.563195 20.278728 -0.130951 31.844012 0.43743227E+03 0.10362891E+05 8.882225 7.090985 -0.025359 1.973942 0.998793 29.674096 87.359187 0.599794 0.431056 -1.048630 -0.016574 0.001103 -0.024626 0.029704 0.005721 -0.018659 0.008324 -0.035689 -0.031405 -0.032003 0.006911 0.025093 9.829613 10.888951 -2.064955 3.078022 5.572654 0.038322 13.027234 0.006607 283 C 3.043094 5.953756 20.298453 0.104885 34.159561 0.44935591E+03 0.10695705E+05 9.563081 7.331546 -0.429695 1.869489 0.998793 27.660580 81.090783 0.573661 0.448572 -1.040325 0.019751 -0.001945 0.047048 0.051062 0.008666 0.035919 -0.010574 0.012394 0.109798 -0.040970 -0.015028 0.055998 11.209026 10.945660 -1.868275 2.957501 6.041626 0.636390 16.639792 0.014157 284 C 0.696866 6.030970 16.716113 0.579067 23.128174 0.24677624E+03 0.50889868E+04 7.454246 5.553275 0.171506 2.120030 0.999791 22.101481 61.584238 0.633799 0.468626 -1.022444 -0.026725 -0.002053 -0.053210 0.059580 0.002479 -0.022464 -0.009145 -0.159882 -0.171177 -0.077024 -0.032038 0.109062 8.717868 10.344332 -0.603570 1.929497 4.188870 0.179865 11.620401 -0.004817 285 C 3.547654 5.452616 19.112583 -0.141824 32.961766 0.45465969E+03 0.10891837E+05 9.144696 7.256124 -0.131663 1.938925 0.998281 30.097667 89.538870 0.588759 0.434264 -1.045121 -0.014854 0.005073 -0.033687 0.037165 0.005350 -0.017561 -0.007084 0.008714 -0.078176 -0.032860 0.006152 0.026708 10.275495 9.432353 -1.554295 2.269764 6.013416 0.830720 15.380715 0.004579 286 C 0.271632 6.060802 26.201306 0.584803 23.545768 0.24781874E+03 0.51186343E+04 7.586332 5.582419 0.081893 2.091980 0.999687 22.086117 61.699087 0.628846 0.471565 -1.020296 -0.028340 0.016497 0.052310 0.061739 -0.029788 0.032806 -0.042940 -0.138308 -0.111895 -0.077504 -0.032857 0.110361 9.003673 10.790020 0.937498 -2.881913 4.861873 1.420133 11.359126 -0.005669 287 C 1.213466 5.953254 25.074906 -0.014743 34.859502 0.42052649E+03 0.97374931E+04 9.259936 6.816448 0.129257 2.059064 0.999374 26.600125 74.206807 0.638408 0.414337 -1.072888 0.027029 -0.004443 -0.034257 0.043862 -0.008911 0.016075 -0.008180 0.004766 0.002649 -0.014686 -0.008445 0.023131 11.074941 11.186171 1.522209 -4.691035 7.122396 2.433797 14.916257 0.018438 288 C 1.864089 5.079081 22.949290 -0.134328 33.314598 0.45324063E+03 0.10841565E+05 9.199045 7.246011 -0.114285 1.944685 0.998368 29.970689 88.885336 0.589444 0.434411 -1.045785 -0.016846 0.001696 0.028370 0.033038 -0.007471 0.018817 0.001431 -0.035728 -0.015356 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-0.690467 4.747103 -0.503716 3.909976 -0.000024 406 F -0.558488 13.423464 22.928682 -0.193709 17.128714 0.24908952E+03 0.48677081E+04 5.118704 4.789728 0.480936 2.390095 0.996040 19.103896 43.140027 0.907485 0.345380 -1.167196 -0.000638 -0.003035 -0.004174 0.005200 -0.052136 0.030143 -0.049671 -0.022528 0.003207 -0.056112 -0.034075 0.090187 5.278020 4.863966 -0.942344 1.471327 5.019569 -0.928336 5.950524 -0.000170 407 F 0.864363 11.810743 22.798849 -0.207440 14.944032 0.21712506E+03 0.41119530E+04 4.658576 4.452532 0.671356 2.440024 0.998679 19.252174 43.212114 0.944566 0.342401 -1.166282 0.000665 -0.002599 -0.003225 0.004195 -0.047400 -0.051422 0.051034 0.001482 0.018120 -0.050496 -0.049659 0.100154 4.727923 4.330879 -0.678255 -0.639737 4.269189 1.346263 5.583701 0.000208 408 F 2.389991 13.938141 22.933392 -0.201677 16.007827 0.22930756E+03 0.43949841E+04 4.879217 4.579410 0.700213 2.455831 0.998519 19.131495 42.963773 0.931827 0.342951 -1.167766 -0.001650 -0.000726 0.002179 0.002828 -0.021163 -0.041236 0.024560 0.009661 0.166667 -0.050261 -0.031395 0.081655 5.004739 4.528102 -0.124885 -1.434636 4.081741 0.471973 6.404374 -0.000209 409 F 2.825926 14.695992 24.882953 -0.194679 16.367375 0.23189896E+03 0.44417593E+04 4.928576 4.582203 0.845578 2.529870 0.997073 18.713584 41.539395 0.941822 0.339532 -1.174753 -0.006009 -0.002343 -0.003189 0.007195 0.028158 0.062601 0.025854 0.077771 0.004104 -0.052266 -0.043472 0.095738 5.163103 6.647160 1.246021 1.457890 4.354415 0.395757 4.487733 -0.000479 410 F 1.090848 15.389163 23.835160 -0.209911 17.678603 0.25770037E+03 0.50687591E+04 5.216344 4.849125 0.801814 2.497008 0.997304 19.188750 43.188130 0.910074 0.342171 -1.172276 0.000147 0.002343 0.001716 0.002908 -0.065923 0.014261 -0.020577 -0.054284 -0.122039 -0.050979 -0.045230 0.096209 5.442504 4.937298 -1.602887 0.431165 7.252006 -1.216762 4.138209 -0.000371 411 F -0.322928 12.782186 20.255175 -0.213445 15.753477 0.23104462E+03 0.44394167E+04 4.830866 4.597390 0.679530 2.439661 0.998709 19.348533 43.594802 0.929219 0.343050 -1.166951 0.002282 0.002470 0.003074 0.004557 0.045103 0.022588 0.054264 -0.089473 -0.075459 -0.052101 -0.050950 0.103051 4.932999 4.436262 1.097602 1.180762 5.235190 1.321906 5.127545 0.000184 412 F 6.342313 10.762838 20.614940 -0.212087 15.251690 0.22483891E+03 0.42949811E+04 4.727472 4.543199 0.656332 2.439011 0.997792 19.296979 43.487475 0.931393 0.344257 -1.164811 0.003876 0.002517 0.000219 0.004627 0.012176 -0.006812 -0.065146 -0.069583 0.082433 -0.051417 -0.039350 0.090766 4.745897 3.660540 0.245530 0.205349 5.087573 -1.299258 5.489577 0.000662 413 F 2.916215 12.654081 19.447029 -0.196993 14.274099 0.20550778E+03 0.38307697E+04 4.449010 4.298551 0.799856 2.495838 0.998711 18.865161 41.722812 0.974543 0.337169 -1.173237 0.006517 -0.003014 0.002836 0.007720 -0.048932 0.044290 -0.023337 0.062886 -0.062845 -0.047793 -0.043224 0.091017 4.414371 5.885728 -0.718298 0.486761 3.662545 -0.226677 3.694840 0.000359 414 F 4.366061 12.881963 21.036825 -0.211728 17.472740 0.25094186E+03 0.49090627E+04 5.191998 4.792747 0.733419 2.472115 0.997715 19.235469 43.346363 0.912123 0.343263 -1.169928 -0.003733 0.000886 -0.000251 0.003844 0.024784 0.024552 0.057163 -0.037748 0.116545 -0.050979 -0.037943 0.088922 5.424990 4.126057 0.403770 0.281044 4.847913 1.760360 7.301002 0.000177 415 F 3.686696 10.926542 20.471859 -0.206946 14.970500 0.21630807E+03 0.40860464E+04 4.631189 4.425137 0.843124 2.500324 0.999233 19.107619 42.608621 0.955132 0.339478 -1.170666 -0.000604 -0.000206 0.001121 0.001290 0.030980 -0.016284 -0.045319 -0.106623 -0.080446 -0.050912 -0.043218 0.094130 4.679316 3.817452 0.849586 -0.656605 6.019364 -1.034767 4.201131 0.000537 416 F 0.103584 11.255203 18.807284 -0.193835 13.800982 0.19895827E+03 0.36763985E+04 4.322322 4.212018 0.870543 2.521836 0.999035 18.722933 41.140706 0.991279 0.334387 -1.176429 -0.008291 0.005056 0.007076 0.012015 -0.031818 -0.059740 0.028607 0.041722 0.039105 -0.046988 -0.042128 0.089117 4.264811 5.187794 -0.618661 -0.934538 3.589200 0.507364 4.017437 0.000706 417 F 3.983116 3.545579 21.402772 -0.189341 16.658275 0.24078428E+03 0.46613162E+04 4.972525 4.690060 0.846089 2.519327 0.998125 18.918214 42.390204 0.923561 0.342578 -1.170671 -0.000477 0.003900 0.000700 0.003990 0.056727 0.012132 0.028333 -0.048491 -0.104442 -0.048747 -0.037936 0.086684 5.078432 4.605121 1.193825 0.550273 6.503751 0.872925 4.126424 0.000589 418 F 5.787411 4.632092 20.951742 -0.225991 17.684883 0.26337596E+03 0.52135266E+04 5.212817 4.912602 0.778509 2.477330 0.997769 19.486860 44.132885 0.900477 0.343620 -1.169950 0.000645 0.000114 -0.003230 0.003296 0.003473 -0.060964 -0.008004 0.104631 0.021834 -0.057292 -0.035445 0.092737 5.395012 7.131958 -0.589037 -1.571208 4.221286 0.139426 4.831793 0.000824 419 F 4.134733 8.277448 21.690408 -0.191649 14.295919 0.20339982E+03 0.37757178E+04 4.437577 4.264446 1.003822 2.575022 0.999181 18.651916 40.952489 0.984127 0.335279 -1.176753 0.000131 -0.003426 -0.004084 0.005332 -0.063196 -0.007010 0.006129 -0.069088 -0.136991 -0.050960 -0.044448 0.095408 4.468129 3.667033 -0.709930 -0.254890 6.103768 -0.127327 3.633585 0.000682 420 F 5.473241 7.196952 20.419749 -0.209284 17.199649 0.24780154E+03 0.48210391E+04 5.096533 4.729765 0.984060 2.562406 0.998825 18.998203 42.367342 0.929957 0.338537 -1.176755 -0.001621 0.000611 -0.003560 0.003959 0.004572 -0.062472 -0.009249 0.036130 0.186326 -0.050032 -0.048136 0.098168 5.310983 5.393305 0.492547 -1.918113 4.113209 -0.789604 6.426434 0.000604 421 F 5.137265 4.433040 22.976081 -0.192231 16.146213 0.22927392E+03 0.43771861E+04 4.870036 4.542101 1.097843 2.613495 0.998558 18.695700 41.376108 0.950770 0.337435 -1.177061 -0.001685 -0.000447 -0.001411 0.002243 -0.004340 0.042785 -0.022200 0.013996 0.240572 -0.052299 -0.045703 0.098002 5.065862 4.518767 -0.419373 1.395558 3.840818 -0.835998 6.838001 0.000744 422 F 5.734294 7.095421 22.536238 -0.195215 13.946848 0.19547385E+03 0.35991846E+04 4.394432 4.186140 0.998247 2.570248 0.999034 18.703125 41.139449 0.989511 0.336179 -1.173850 -0.003879 0.002181 0.002303 0.005011 -0.002310 0.061179 -0.001963 0.077547 0.096996 -0.055009 -0.033896 0.088905 4.471521 5.251877 0.053375 1.359658 3.336016 -0.031867 4.826671 0.000781 423 F 2.939341 24.217638 19.976078 -0.200980 14.806517 0.20808138E+03 0.38840109E+04 4.582238 4.320503 1.047811 2.595085 0.998767 18.693030 41.133831 0.975421 0.336408 -1.175960 -0.005909 0.006683 0.001546 0.009054 -0.061123 -0.037334 0.034607 0.017548 -0.084310 -0.049962 -0.046605 0.096567 4.717025 5.493057 -1.632525 -0.690574 4.747663 0.503732 3.910355 0.000002 424 F 2.726484 0.888714 21.232311 -0.193710 17.129375 0.24910269E+03 0.48680377E+04 5.118877 4.789889 0.480733 2.390019 0.996040 19.104109 43.141061 0.907458 0.345385 -1.167190 0.000641 -0.003020 0.004108 0.005139 0.052139 0.030142 0.049655 -0.022523 0.003212 -0.056110 -0.034067 0.090177 5.278213 4.864085 0.942367 1.471320 5.019713 0.928310 5.950841 0.000233 425 F 1.303633 24.345493 21.362144 -0.207535 14.946988 0.21717812E+03 0.41132207E+04 4.659261 4.453121 0.671222 2.439925 0.998679 19.253760 43.217458 0.944487 0.342408 -1.166273 -0.000662 -0.002572 0.003232 0.004183 0.047388 -0.051427 -0.051031 0.001491 0.018102 -0.050482 -0.049667 0.100148 4.728684 4.331498 0.678412 -0.639924 4.269875 -1.346623 5.584680 -0.000130 426 F -0.221995 1.403391 21.227601 -0.201774 16.010106 0.22934798E+03 0.43959576E+04 4.879688 4.579813 0.700281 2.455795 0.998520 19.132973 42.968229 0.931785 0.342951 -1.167765 0.001656 -0.000725 -0.002207 0.002853 0.021166 -0.041234 -0.024566 0.009669 0.166590 -0.050249 -0.031391 0.081641 5.005265 4.528572 0.124885 -1.434865 4.082076 -0.472077 6.405148 0.000294 427 F -0.657930 2.161242 19.278040 -0.194541 16.367457 0.23189523E+03 0.44416794E+04 4.928764 4.582299 0.845314 2.529866 0.997067 18.712209 41.536588 0.941769 0.339552 -1.174733 0.005988 -0.002313 0.003051 0.007107 -0.028152 0.062624 -0.025855 0.077785 0.004160 -0.052277 -0.043483 0.095760 5.163385 6.647658 -1.246134 1.458137 4.354439 -0.395828 4.488056 0.000460 428 F 1.077148 2.854413 20.325833 -0.209980 17.678102 0.25769341E+03 0.50685811E+04 5.216169 4.849004 0.802391 2.497175 0.997311 19.189064 43.188468 0.910102 0.342163 -1.172284 -0.000146 0.002291 -0.001795 0.002914 0.065917 0.014252 0.020550 -0.054290 -0.122001 -0.050982 -0.045208 0.096189 5.442285 4.937194 1.602751 0.431138 7.251531 1.216700 4.138129 0.000515 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.907416 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= 12844 The rms potential error without charges in kcal/mol is= 3.23956 The rms potential error with partial charges in kcal/mol is= 0.32203 The RRMSE value at monopole order= 0.09941 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.33106 The RRMSE value at monopole order with cloud penetration is= 0.10219 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.57192 The RRMSE value at dipole order= 0.17654 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.55480 The RRMSE value at dipole order with cloud penetration= 0.17126 ****************************************************** 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.