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1.456456 -0.023279 N -4.378012 12.478633 2.496781 -0.089889 N -3.444677 11.762225 3.010677 -0.311408 N 16.321094 -0.720727 2.963048 -0.239153 N 16.800035 -0.473250 1.767300 -0.023221 N 18.083370 -0.460224 1.754766 -0.089924 N 18.529576 -0.719280 2.930459 -0.311422 N -6.119814 16.701846 2.065610 -0.239151 N -6.046136 15.399276 1.930243 -0.023210 N -6.461629 14.781290 2.975582 -0.089909 N -6.854603 15.632310 3.852965 -0.311428 N 2.714165 7.416096 14.639762 -0.239118 N 3.414164 8.171579 13.827556 -0.023289 N 2.990483 9.382967 13.810008 -0.089899 N 2.003938 9.507443 14.622214 -0.311396 N -4.146590 12.267520 22.962366 -0.239176 N -3.667633 13.179326 23.774572 -0.023252 N -2.384297 13.183668 23.792119 -0.089902 N -1.938107 12.295019 22.979914 -0.311431 N -12.915071 21.506957 10.468432 -0.239136 N 16.534095 21.142239 10.603800 -0.023240 N 16.089933 20.544495 9.558461 -0.089902 N 17.023261 20.457649 8.681078 -0.311451 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Mn 10.233989 -7.236376 12.534043 0.584567 244.977110 0.51191184E+04 0.20968415E+06 31.696541 23.631173 0.843382 1.924797 0.997300 69.158289 214.814418 0.365535 0.409079 -1.136514 -0.000001 0.000001 0.000000 0.000002 0.085441 0.000225 0.000289 0.210974 0.272163 -0.181109 0.090204 0.090905 45.432521 47.940593 3.546350 0.000272 39.162374 0.000199 49.194595 4.707718 2 Mn 0.000000 0.000000 0.000000 0.584616 244.974210 0.51190492E+04 0.20968038E+06 31.696198 23.630942 0.843413 1.924811 0.997300 69.157268 214.810006 0.365539 0.409076 -1.136517 0.000002 0.000000 0.000000 0.000002 0.000089 0.000242 0.000287 -0.271477 0.272191 -0.181104 0.090214 0.090890 45.432003 37.908144 0.000335 -0.000455 49.193711 0.000401 49.194153 4.707666 3 Mn 10.233989 14.472987 0.000000 0.584794 244.948357 0.51185142E+04 0.20965171E+06 31.693372 23.629291 0.843793 1.924949 0.997295 69.151473 214.784268 0.365564 0.409062 -1.136534 0.000000 0.000000 0.000001 0.000001 -0.042531 -0.073676 -0.104186 0.030079 -0.270695 -0.180459 0.090225 0.090235 45.426588 47.934472 -1.773447 -3.071572 46.680499 -4.343904 41.664794 4.707606 4 Mn -10.233822 7.236612 12.534043 0.584545 244.978201 0.51191461E+04 0.20968564E+06 31.696669 23.631267 0.843369 1.924792 0.997300 69.158477 214.815407 0.365533 0.409080 -1.136513 -0.000000 -0.000001 0.000001 0.000001 -0.042526 0.074048 0.104787 0.030100 -0.270622 -0.181112 0.090214 0.090898 45.432718 47.940338 -1.773066 3.072010 46.687211 4.343809 41.670607 4.707740 5 Mn 15.350900 0.000000 0.000000 0.584682 244.970117 0.51189467E+04 0.20967478E+06 31.695714 23.630604 0.843456 1.924832 0.997299 69.155605 214.802952 0.365544 0.409073 -1.136522 -0.000001 0.000000 -0.000000 0.000001 0.000162 0.000201 0.000299 -0.271481 0.272128 -0.181096 0.090208 0.090887 45.431297 37.907493 -0.000536 0.000037 49.192994 0.000398 49.193405 4.707634 6 Mn 5.117078 7.236612 12.534043 0.584623 244.973508 0.51190233E+04 0.20967904E+06 31.696139 23.630883 0.843416 1.924813 0.997300 69.157007 214.808984 0.365539 0.409076 -1.136518 -0.000000 -0.000000 -0.000000 0.000000 0.085380 0.000196 0.000317 0.211034 0.272215 -0.181103 0.090206 0.090897 45.431979 47.939613 3.547032 0.000472 39.162195 -0.000222 49.194130 4.707667 7 Mn -5.116911 -7.236376 12.534043 0.584807 244.947640 0.51185049E+04 0.20965117E+06 31.693285 23.629252 0.843799 1.924952 0.997295 69.151186 214.783088 0.365564 0.409061 -1.136535 0.000000 0.000000 0.000001 0.000001 -0.042532 -0.073678 -0.104187 0.030074 -0.270686 -0.180460 0.090226 0.090235 45.426410 47.934321 -1.773436 -3.071533 46.680310 -4.343857 41.664600 4.707577 8 Mn -5.116911 14.472987 0.000000 0.584465 244.983225 0.51192914E+04 0.20969348E+06 31.697254 23.631723 0.843312 1.924765 0.997301 69.160404 214.823697 0.365526 0.409084 -1.136508 0.000001 0.000001 -0.000001 0.000002 -0.042536 0.074112 0.104745 0.030047 -0.270625 -0.181116 0.090216 0.090900 45.433454 47.941565 -1.772837 3.071347 46.687413 4.344175 41.671384 4.707761 9 Mn 8.883534 -3.416665 12.534043 0.851727 205.946881 0.54927080E+04 0.22800674E+06 27.979075 24.115754 0.113683 1.806138 0.997721 59.340429 182.978080 0.371620 0.397051 -1.149932 -0.101874 0.288272 0.000055 0.305743 -0.025229 0.000059 0.000530 -0.063514 -0.080421 -0.027270 -0.026695 0.053965 32.355114 33.269346 1.295647 0.000525 30.064973 -0.000411 33.731025 4.867147 10 Mn 4.051410 0.000000 0.000000 0.851808 205.919537 0.54917727E+04 0.22795779E+06 27.976464 24.113543 0.113775 1.806185 0.997721 59.337010 182.962386 0.371641 0.397046 -1.149938 0.305796 0.000027 0.000065 0.305796 0.000247 0.000533 0.000266 0.081188 -0.080730 -0.027314 -0.026739 0.054053 32.352081 29.603763 -0.000839 0.000349 33.726767 0.001618 33.725713 4.867112 11 Mn -1.350332 -1.909651 21.760101 0.851863 205.739929 0.54858802E+04 0.22764292E+06 27.954757 24.095948 0.114146 1.806314 0.997720 59.324857 182.872601 0.371899 0.396893 -1.150095 -0.101990 -0.144235 -0.249819 0.305966 0.012987 0.022494 0.031812 -0.009182 0.082648 -0.027550 -0.027549 0.055099 32.325574 33.241369 -0.647563 -1.121631 32.783432 -1.586193 30.951922 4.867043 12 Mn -11.584277 5.326787 15.842027 0.851832 205.914241 0.54915891E+04 0.22794824E+06 27.976012 24.113154 0.113806 1.806200 0.997721 59.336173 182.958971 0.371644 0.397046 -1.149938 -0.101909 -0.144106 0.249733 0.305809 0.012729 -0.021901 -0.030933 -0.008877 0.083044 -0.027323 -0.026749 0.054072 32.351570 33.268674 -0.646277 1.122254 32.808384 1.587112 30.977653 4.867096 13 Mn 11.299490 0.000000 0.000000 0.851815 205.916988 0.54916857E+04 0.22795323E+06 27.976215 24.113333 0.113792 1.806192 0.997721 59.336709 182.960959 0.371643 0.397045 -1.149938 -0.305802 -0.000042 -0.000056 0.305802 0.000338 0.000480 0.000232 0.081268 -0.080577 -0.027321 -0.026747 0.054068 32.351795 29.603458 0.000719 -0.000555 33.724293 0.000350 33.727634 4.867095 14 Mn 6.467533 3.416901 12.534043 0.851828 205.920084 0.54917857E+04 0.22795854E+06 27.976567 24.113616 0.113778 1.806187 0.997721 59.336906 182.962340 0.371639 0.397047 -1.149936 0.101903 -0.288310 -0.000064 0.305789 -0.025317 0.000073 0.000591 -0.063443 -0.080714 -0.027308 -0.026734 0.054042 32.352224 33.269346 1.295074 0.001427 30.061446 0.000867 33.725880 4.867114 15 Mn -3.766412 -5.326489 15.842027 0.851883 205.733780 0.54856716E+04 0.22763202E+06 27.954191 24.095472 0.114163 1.806324 0.997720 59.324026 182.868954 0.371903 0.396892 -1.150096 0.101993 0.144240 0.249827 0.305976 0.012990 0.022499 0.031819 -0.009186 0.082663 -0.027556 -0.027555 0.055111 32.324911 33.240681 -0.647557 -1.121599 32.782785 -1.586164 30.951267 4.867029 16 Mn -14.000278 1.910060 21.760101 0.851716 205.946935 0.54927134E+04 0.22800700E+06 27.979076 24.115764 0.113684 1.806138 0.997721 59.340453 182.978141 0.371619 0.397051 -1.149932 0.101876 0.144089 -0.249685 0.305750 0.012666 -0.021822 -0.030901 -0.009080 0.082889 -0.027272 -0.026698 0.053969 32.355102 33.269320 -0.647357 1.122325 32.814859 1.587203 30.981128 4.867151 17 Mn 1.350622 17.889888 12.534043 0.851685 205.961295 0.54932000E+04 0.22803255E+06 27.980512 24.116969 0.113624 1.806113 0.997721 59.342033 182.985935 0.371607 0.397056 -1.149927 0.101867 -0.288255 -0.000056 0.305725 -0.025209 0.000059 0.000530 -0.063464 -0.080356 -0.027249 -0.026673 0.053922 32.356788 33.271066 1.295697 0.000529 30.066563 -0.000406 33.732735 4.867160 18 Mn 26.650390 0.000000 0.000000 0.851703 205.961975 0.54932256E+04 0.22803390E+06 27.980583 24.117035 0.113632 1.806115 0.997721 59.342106 182.986338 0.371606 0.397056 -1.149927 -0.305715 -0.000027 -0.000065 0.305715 0.000247 0.000534 0.000267 0.080980 -0.080523 -0.027245 -0.026670 0.053915 32.356858 29.608301 -0.000840 0.000343 33.731674 0.001613 33.730600 4.867166 19 Mn 11.584488 16.382874 3.307984 0.851725 205.793474 0.54877125E+04 0.22773886E+06 27.959941 24.100341 0.113979 1.806230 0.997720 59.331331 182.902908 0.371855 0.396905 -1.150082 0.101954 0.144184 0.249733 0.305860 0.012950 0.022429 0.031720 -0.009155 0.082410 -0.027471 -0.027469 0.054940 32.331591 33.247480 -0.647632 -1.121745 32.789498 -1.586359 30.957795 4.867070 20 Mn -8.883367 9.146436 9.226058 0.851691 205.968197 0.54934367E+04 0.22804502E+06 27.981250 24.117597 0.113626 1.806110 0.997721 59.342638 182.989365 0.371599 0.397059 -1.149924 0.101882 0.144066 -0.249664 0.305723 0.012689 -0.021833 -0.030837 -0.008847 0.082796 -0.027240 -0.026666 0.053906 32.357647 33.274861 -0.646360 1.122387 32.814516 1.587296 30.983563 4.867186 21 Mn 19.402310 0.000000 0.000000 0.851729 205.952705 0.54929072E+04 0.22801724E+06 27.979695 24.116280 0.113673 1.806134 0.997721 59.340954 182.981027 0.371613 0.397054 -1.149929 0.305734 0.000042 0.000055 0.305734 0.000338 0.000480 0.000232 0.081101 -0.080405 -0.027265 -0.026690 0.053956 32.355837 29.607297 0.000713 -0.000557 33.728440 0.000350 33.731773 4.867129 22 Mn 3.766623 11.056322 12.534043 0.851772 205.943201 0.54925775E+04 0.22800001E+06 27.978809 24.115519 0.113703 1.806149 0.997721 59.339680 182.975371 0.371620 0.397053 -1.149930 -0.101892 0.288278 0.000064 0.305755 -0.025281 0.000074 0.000591 -0.063354 -0.080602 -0.027271 -0.026696 0.053966 32.354824 33.272008 1.295149 0.001418 30.063925 0.000852 33.728540 4.867146 23 Mn 14.000568 19.799712 9.226058 0.851699 205.802482 0.54880255E+04 0.22775526E+06 27.960827 24.101104 0.113932 1.806210 0.997721 59.332385 182.907948 0.371847 0.396907 -1.150079 -0.101947 -0.144175 -0.249715 0.305838 0.012940 0.022413 0.031695 -0.009148 0.082344 -0.027450 -0.027448 0.054898 32.332600 33.248490 -0.647645 -1.121748 32.790535 -1.586379 30.958775 4.867098 24 Mn -6.467366 12.563163 3.307984 0.851621 205.979237 0.54938177E+04 0.22806492E+06 27.982278 24.118477 0.113571 1.806087 0.997721 59.344112 182.995881 0.371591 0.397061 -1.149922 -0.101862 -0.144069 0.249652 0.305708 0.012646 -0.021786 -0.030851 -0.009065 0.082767 -0.027230 -0.026655 0.053884 32.358825 33.273110 -0.647406 1.122401 32.818622 1.587317 30.984743 4.867169 25 H 15.555640 -0.861051 9.713883 0.103956 1.219632 0.91244411E+01 0.91314833E+02 1.796557 1.697144 -0.997305 2.397940 0.997764 3.429670 9.271096 0.517021 1.183757 -0.732823 -0.001992 0.032423 -0.014008 0.035376 -0.009291 -0.004923 -0.007704 -0.006422 -0.033120 -0.017047 0.001195 0.015851 1.881904 1.704210 0.209589 -0.135489 2.308023 -0.335269 1.633479 -0.000002 26 H 13.545698 -1.576009 10.566198 0.120709 1.367868 0.10291755E+02 0.10619410E+03 1.955450 1.819900 -1.072494 2.374122 0.997250 3.434721 9.442310 0.491879 1.206805 -0.728954 -0.026535 0.026736 0.001627 0.037704 -0.006766 0.001162 -0.007813 -0.021993 -0.039463 -0.015048 -0.006225 0.021273 1.997348 2.456471 -0.367138 -0.169291 1.995129 -0.054744 1.540443 -0.000018 27 H 17.324056 -4.265090 10.516062 0.112617 1.125587 0.81165221E+01 0.78976558E+02 1.699792 1.597190 -0.987483 2.400475 0.998632 3.382161 9.049200 0.534077 1.178621 -0.732772 0.025766 -0.025887 0.002901 0.036639 -0.006315 0.000818 -0.008641 -0.011802 -0.034017 -0.014351 -0.002416 0.016767 1.762216 2.310923 -0.323899 -0.148728 1.611829 -0.053923 1.363896 -0.000006 28 H 15.348909 -5.065439 11.310720 0.116125 1.223883 0.89698727E+01 0.89022606E+02 1.776272 1.666539 -0.962382 2.425531 0.998100 3.303599 8.775803 0.531516 1.161117 -0.739370 0.002608 -0.036085 0.014609 0.039017 -0.010168 -0.002350 -0.009795 -0.006109 -0.035647 -0.017692 -0.000392 0.018083 1.824397 1.666072 0.197966 -0.121927 2.233758 -0.408101 1.573361 -0.000027 29 H 4.236895 7.142446 2.820160 0.103975 1.218780 0.91165087E+01 0.91216211E+02 1.795663 1.696339 -0.997387 2.397917 0.997763 3.429561 9.270023 0.517172 1.183663 -0.732833 0.031230 0.008931 0.013994 0.035368 -0.005212 0.005632 0.007239 0.016668 -0.033103 -0.017072 0.001225 0.015848 1.880934 2.108095 0.352491 0.270733 1.901992 0.239265 1.632715 -0.000002 30 H 4.232787 5.009119 1.967845 0.120703 1.364587 0.10261938E+02 0.10580865E+03 1.951742 1.816743 -1.072736 2.374005 0.997245 3.434441 9.437774 0.492522 1.206116 -0.729066 0.034061 -0.016110 -0.001631 0.037714 0.001657 0.007656 0.001568 0.025672 -0.039304 -0.014974 -0.006266 0.021240 1.993455 2.272406 -0.429195 -0.004788 2.169981 0.177276 1.537979 -0.000018 31 H 0.438055 7.675044 2.017981 0.112624 1.126048 0.81206623E+01 0.79026512E+02 1.700256 1.597603 -0.987365 2.400536 0.998634 3.382321 9.050030 0.534007 1.178630 -0.732775 -0.032996 0.015657 -0.002892 0.036636 -0.001200 0.008420 0.002112 0.017098 -0.034027 -0.014355 -0.002404 0.016759 1.762711 1.893602 -0.471816 0.001264 2.030343 0.158245 1.364187 -0.000006 32 H 0.341843 5.546060 1.223323 0.116116 1.226035 0.89889980E+01 0.89257429E+02 1.778380 1.668374 -0.962510 2.425462 0.998099 3.304113 8.778578 0.531210 1.161199 -0.739378 -0.034894 -0.009572 -0.014606 0.039020 -0.005981 0.008453 0.005495 0.017520 -0.035628 -0.017697 -0.000374 0.018071 1.826623 2.048877 0.333035 0.344767 1.855913 0.251482 1.575081 -0.000027 33 H 3.152092 9.342319 0.664304 0.103921 1.221873 0.91457984E+01 0.91585290E+02 1.799246 1.699566 -0.997389 2.397880 0.997763 3.430766 9.277993 0.516436 1.184366 -0.732703 -0.026061 -0.012592 -0.020323 0.035366 0.007234 0.003896 0.004765 0.014282 0.039671 -0.017067 0.001192 0.015875 1.884823 2.192638 0.434679 0.192046 1.751497 0.127695 1.710334 -0.000002 34 H -5.378808 -4.198383 24.504053 0.120708 1.375549 0.10363242E+02 0.10713818E+03 1.965358 1.828337 -1.072788 2.373980 0.997243 3.438107 9.466864 0.489789 1.209618 -0.728386 -0.002432 -0.006244 -0.037071 0.037672 0.009957 0.011760 0.007141 0.005107 0.027605 -0.015041 -0.006219 0.021261 2.007766 1.770673 0.172633 -0.143227 1.587991 -0.016299 2.664634 -0.000017 35 H 4.822296 10.314936 4.073564 0.112621 1.125880 0.81187782E+01 0.79001882E+02 1.699898 1.597259 -0.987568 2.400439 0.998631 3.382215 9.048745 0.534156 1.178396 -0.732827 0.005979 0.003440 0.035980 0.036636 0.008340 0.009046 0.002998 0.008085 0.028985 -0.014362 -0.002412 0.016774 1.762341 1.544937 0.126094 -0.201627 1.358573 -0.128805 2.383513 -0.000006 36 H 6.506798 11.320798 2.922939 0.116130 1.223630 0.89672872E+01 0.88988347E+02 1.775819 1.666124 -0.962317 2.425556 0.998101 3.303334 8.773971 0.531678 1.160874 -0.739427 0.028070 0.014396 0.022967 0.039021 0.007492 0.006674 0.002976 0.014555 0.043548 -0.017703 -0.000393 0.018096 1.823932 2.172533 0.444465 0.227474 1.630992 0.086073 1.668272 -0.000028 37 H 17.991329 -1.150491 11.869738 0.103963 1.219706 0.91250831E+01 0.91323898E+02 1.796718 1.697270 -0.997271 2.397956 0.997767 3.429826 9.271995 0.516966 1.183849 -0.732801 -0.003192 -0.028758 0.020348 0.035373 0.001135 -0.003180 -0.005224 -0.020207 0.039680 -0.017068 0.001220 0.015848 1.882092 1.525385 0.198963 -0.056286 2.412833 -0.223293 1.708057 -0.000001 38 H 18.302457 0.765744 13.098074 0.120692 1.364885 0.10265038E+02 0.10585374E+03 1.952447 1.817340 -1.072949 2.373903 0.997240 3.435026 9.441465 0.492286 1.206544 -0.728966 -0.005089 -0.004379 0.037116 0.037719 0.006092 -0.002882 -0.013422 -0.016393 0.027854 -0.014999 -0.006236 0.021235 1.994204 1.491717 0.075988 -0.032048 1.846842 0.138870 2.644053 -0.000018 39 H 18.351548 0.748333 8.460479 0.112635 1.125725 0.81178046E+01 0.78991129E+02 1.699830 1.597239 -0.987524 2.400461 0.998630 3.382201 9.049042 0.534114 1.178508 -0.732799 0.001254 0.006784 -0.035979 0.036634 0.003945 0.000197 -0.009515 -0.016748 0.028973 -0.014350 -0.002404 0.016755 1.762243 1.300003 0.039520 0.054250 1.603475 0.233062 2.383250 -0.000006 40 H 18.738406 2.671804 9.611104 0.116113 1.226109 0.89894008E+01 0.89261305E+02 1.778376 1.668347 -0.962369 2.425530 0.998101 3.304007 8.777929 0.531252 1.161110 -0.739401 0.004211 0.031264 -0.022960 0.039018 0.001241 -0.000566 -0.007265 -0.020744 0.043520 -0.017700 -0.000375 0.018074 1.826635 1.413517 0.175938 -0.005327 2.395838 -0.243668 1.670551 -0.000027 41 H 5.321763 -5.629795 20.956919 0.103921 1.221871 0.91457813E+01 0.91585076E+02 1.799245 1.699565 -0.997387 2.397881 0.997763 3.430763 9.277983 0.516436 1.184366 -0.732703 -0.001971 -0.028339 -0.021066 0.035366 0.000384 0.010522 0.012431 0.001725 -0.008647 -0.017067 0.001192 0.015875 1.884821 1.706835 -0.222773 -0.114093 2.095838 0.460787 1.851790 -0.000002 42 H 3.311824 -4.534188 21.149943 0.120707 1.375552 0.10363275E+02 0.10713860E+03 1.965361 1.828340 -1.072791 2.373979 0.997243 3.438111 9.466876 0.489789 1.209618 -0.728386 -0.026514 -0.011954 -0.023943 0.037672 0.004356 0.005209 0.017225 -0.005786 0.009357 -0.015042 -0.006219 0.021261 2.007769 2.470825 0.037183 0.405886 1.709451 0.226119 1.843030 -0.000017 43 H 7.090213 -3.233044 23.503836 0.112620 1.125881 0.81187932E+01 0.79002060E+02 1.699900 1.597260 -0.987570 2.400437 0.998630 3.382219 9.048756 0.534156 1.178396 -0.732827 0.025763 0.015451 0.020968 0.036635 0.003862 0.005065 0.014249 -0.002101 -0.004930 -0.014362 -0.002412 0.016774 1.762342 2.311114 0.033220 0.354908 1.472658 0.134376 1.503253 -0.000006 44 H 5.115070 -2.144673 23.799640 0.116130 1.223628 0.89672692E+01 0.88988125E+02 1.775817 1.666123 -0.962316 2.425556 0.998101 3.303333 8.773967 0.531679 1.160874 -0.739427 0.002609 0.030696 0.023950 0.039021 0.003046 0.009988 0.013952 0.001065 -0.014087 -0.017703 -0.000393 0.018096 1.823931 1.665613 -0.204450 -0.110420 2.091327 0.489863 1.714851 -0.000028 45 H 14.470949 13.344259 17.472455 0.103963 1.219704 0.91250599E+01 0.91323607E+02 1.796715 1.697268 -0.997267 2.397958 0.997767 3.429822 9.271981 0.516966 1.183849 -0.732800 0.031235 0.007658 -0.014731 0.035373 0.007484 0.001714 -0.000037 0.029091 0.004199 -0.017068 0.001220 0.015848 1.882089 2.109425 0.058263 -0.441038 1.493577 -0.003020 2.043266 -0.000002 46 H -16.234928 13.672817 19.746131 0.120693 1.364873 0.10264931E+02 0.10585236E+03 1.952437 1.817331 -1.072937 2.373909 0.997241 3.435009 9.441405 0.492287 1.206544 -0.728965 0.034066 0.006646 0.014766 0.037719 0.005845 -0.005266 0.002206 0.032100 -0.019910 -0.014999 -0.006236 0.021235 1.994193 2.273276 0.210575 0.374326 1.542914 0.185146 2.166390 -0.000018 47 H 10.672109 12.383252 17.412292 0.112635 1.125726 0.81178101E+01 0.78991193E+02 1.699831 1.597239 -0.987523 2.400462 0.998630 3.382200 9.049039 0.534114 1.178508 -0.732799 -0.032993 -0.010335 -0.012114 0.036634 0.007892 -0.003162 0.002610 0.025266 -0.009501 -0.014350 -0.002404 0.016755 1.762243 1.893095 0.236909 0.407759 1.393387 0.209234 2.000248 -0.000006 48 H 10.575927 12.759570 19.653379 0.116113 1.226106 0.89893652E+01 0.89260868E+02 1.778373 1.668344 -0.962363 2.425533 0.998101 3.304000 8.777908 0.531252 1.161111 -0.739401 -0.034889 -0.007868 0.015596 0.039018 0.010317 0.000960 0.001179 0.029067 -0.000979 -0.017700 -0.000375 0.018074 1.826632 2.048924 0.132067 -0.460864 1.427475 -0.004154 2.003498 -0.000027 49 H 13.386136 10.377288 16.645208 0.103956 1.219632 0.91244422E+01 0.91314847E+02 1.796557 1.697144 -0.997308 2.397938 0.997764 3.429672 9.271102 0.517022 1.183757 -0.732823 -0.026058 -0.011325 0.021076 0.035376 -0.000248 -0.008201 -0.014044 -0.001829 -0.008651 -0.017046 0.001195 0.015851 1.881904 2.188937 -0.050755 -0.471354 1.607731 -0.045979 1.849044 -0.000002 50 H 15.089055 8.847492 16.452184 0.120709 1.367860 0.10291685E+02 0.10619317E+03 1.955439 1.819891 -1.072493 2.374123 0.997250 3.434716 9.442274 0.491882 1.206800 -0.728955 -0.002430 -0.029004 0.023968 0.037704 0.005209 -0.014468 -0.010714 -0.001075 0.009376 -0.015048 -0.006225 0.021273 1.997336 1.762165 -0.208510 -0.077233 2.395800 -0.454319 1.834042 -0.000018 51 H 15.056306 12.843461 14.098291 0.112617 1.125586 0.81165174E+01 0.78976503E+02 1.699791 1.597189 -0.987485 2.400475 0.998632 3.382161 9.049200 0.534077 1.178621 -0.732772 0.005983 0.029444 -0.020968 0.036639 0.003668 -0.011740 -0.009517 -0.003224 -0.004920 -0.014351 -0.002416 0.016767 1.762216 1.544891 -0.237686 -0.008349 2.238606 -0.379347 1.503150 -0.000006 52 H 16.740804 11.344057 13.802488 0.116125 1.223885 0.89698913E+01 0.89022836E+02 1.776274 1.666541 -0.962386 2.425529 0.998100 3.303602 8.775813 0.531516 1.161117 -0.739370 0.028069 0.012690 -0.023946 0.039017 0.002036 -0.009814 -0.014056 -0.004663 -0.014118 -0.017692 -0.000392 0.018083 1.824399 2.173151 -0.025298 -0.498818 1.584803 -0.059172 1.715243 -0.000027 53 H 7.757442 -3.618057 20.129672 0.103975 1.218780 0.91165140E+01 0.91216276E+02 1.795663 1.696339 -0.997389 2.397916 0.997763 3.429565 9.270034 0.517172 1.183662 -0.732833 -0.003194 0.031995 0.014731 0.035368 -0.003325 0.000624 -0.001580 -0.032040 0.004195 -0.017072 0.001225 0.015848 1.880934 1.524593 -0.148076 -0.144012 2.076326 0.416445 2.041882 -0.000002 54 H 8.068538 -3.512426 17.855997 0.120702 1.364602 0.10262076E+02 0.10581049E+03 1.951761 1.816759 -1.072746 2.374000 0.997245 3.434459 9.437857 0.492518 1.206121 -0.729064 -0.005091 0.034327 -0.014767 0.037714 -0.005589 -0.003798 0.004240 -0.032293 -0.019896 -0.014974 -0.006267 0.021241 1.993474 1.491293 -0.065720 -0.049745 2.323599 -0.414374 2.165531 -0.000018 55 H 8.117661 -7.519974 20.189836 0.112624 1.126046 0.81206430E+01 0.79026281E+02 1.700255 1.597602 -0.987361 2.400538 0.998634 3.382317 9.050018 0.534007 1.178631 -0.732774 0.001257 -0.034553 0.012113 0.036637 -0.001805 -0.003517 0.002120 -0.029579 -0.009495 -0.014355 -0.002404 0.016760 1.762709 1.300261 0.027225 -0.061365 1.987015 -0.454416 2.000850 -0.000006 56 H 8.504489 -7.485260 17.948749 0.116116 1.226038 0.89890316E+01 0.89257849E+02 1.778383 1.668377 -0.962513 2.425460 0.998099 3.304118 8.778596 0.531209 1.161199 -0.739378 0.004218 -0.035520 -0.015593 0.039020 -0.001115 -0.000788 -0.001290 -0.035572 -0.000978 -0.017697 -0.000374 0.018071 1.826627 1.413535 -0.092561 -0.149692 2.062848 0.435828 2.003498 -0.000027 57 H -4.912133 6.491318 19.465368 0.103975 1.218783 0.91165432E+01 0.91216640E+02 1.795666 1.696341 -0.997393 2.397914 0.997763 3.429569 9.270048 0.517172 1.183662 -0.732833 -0.001989 -0.004091 0.035074 0.035368 0.008931 -0.005573 -0.004694 0.015094 0.031416 -0.017072 0.001225 0.015848 1.880937 1.703343 0.012513 0.249007 1.511101 -0.124354 2.428368 -0.000002 58 H -6.922086 6.110669 18.420029 0.120702 1.364593 0.10261996E+02 0.10580941E+03 1.951749 1.816749 -1.072742 2.374002 0.997245 3.434450 9.437809 0.492520 1.206117 -0.729065 -0.026542 -0.014784 0.022345 0.037714 0.002459 -0.006408 -0.009413 0.007661 0.049832 -0.014974 -0.006266 0.021240 1.993462 2.451133 0.329132 -0.232611 1.604036 -0.168987 1.925218 -0.000018 59 H -3.143728 7.498606 16.116272 0.112625 1.126048 0.81206607E+01 0.79026492E+02 1.700256 1.597602 -0.987367 2.400536 0.998634 3.382321 9.050029 0.534008 1.178630 -0.732775 0.025760 0.010440 -0.023868 0.036637 0.002447 -0.005869 -0.005598 0.012875 0.039971 -0.014355 -0.002404 0.016759 1.762710 2.311701 0.290838 -0.206205 1.379486 -0.080439 1.596943 -0.000006 60 H -5.118886 7.210584 15.025810 0.116116 1.226038 0.89890306E+01 0.89257826E+02 1.778382 1.668376 -0.962518 2.425458 0.998099 3.304118 8.778592 0.531210 1.161198 -0.739378 0.002607 0.005395 -0.038557 0.039020 0.007126 -0.007615 -0.004135 0.018032 0.036790 -0.017697 -0.000374 0.018071 1.826626 1.668031 0.006619 0.232898 1.386404 -0.082068 2.425443 -0.000027 61 H -5.996965 22.932493 4.775470 0.103956 1.219630 0.91244259E+01 0.91314635E+02 1.796555 1.697142 -0.997302 2.397941 0.997764 3.429667 9.271083 0.517022 1.183756 -0.732823 0.031233 -0.016596 0.000730 0.035376 -0.002266 -0.007322 -0.007165 0.016598 -0.033349 -0.017047 0.001195 0.015851 1.881902 2.109199 -0.411019 0.170048 1.908270 -0.236470 1.628237 -0.000002 62 H -6.001061 24.737261 3.354110 0.120709 1.367853 0.10291613E+02 0.10619222E+03 1.955431 1.819884 -1.072486 2.374127 0.997250 3.434704 9.442227 0.491883 1.206800 -0.728956 0.034052 0.009462 -0.013134 0.037704 -0.007539 -0.002449 -0.003753 0.029499 -0.027798 -0.015048 -0.006225 0.021273 1.997328 2.277124 0.219433 -0.370445 1.852949 -0.363456 1.861910 -0.000018 63 H -9.795794 23.360901 5.637812 0.112617 1.125585 0.81165048E+01 0.78976349E+02 1.699790 1.597188 -0.987480 2.400477 0.998632 3.382157 9.049187 0.534077 1.178621 -0.732772 -0.032995 -0.005319 0.015015 0.036639 -0.006690 -0.005251 -0.004713 0.021628 -0.020484 -0.014351 -0.002416 0.016767 1.762214 1.893084 0.234714 -0.409071 1.667332 -0.367383 1.726225 -0.000006 64 H -9.891995 25.113567 4.191384 0.116125 1.223880 0.89698438E+01 0.89022245E+02 1.776269 1.666536 -0.962377 2.425533 0.998100 3.303595 8.775788 0.531516 1.161117 -0.739370 -0.034890 0.017437 -0.000983 0.039017 -0.004325 -0.009412 -0.006662 0.019580 -0.029507 -0.017692 -0.000392 0.018083 1.824394 2.046250 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0.103921 1.221874 0.91458085E+01 0.91585409E+02 1.799247 1.699566 -0.997391 2.397879 0.997763 3.430768 9.277997 0.516436 1.184365 -0.732703 0.001971 0.004074 0.035075 0.035366 0.008920 0.005593 0.004717 0.015086 0.031437 -0.017067 0.001192 0.015875 1.884823 1.706837 0.012577 -0.249974 1.513752 0.124727 2.433880 -0.000002 118 H -8.428568 -6.110322 18.420029 0.120708 1.375551 0.10363262E+02 0.10713842E+03 1.965360 1.828339 -1.072788 2.373980 0.997243 3.438109 9.466870 0.489789 1.209618 -0.728386 0.026514 0.014758 0.022324 0.037672 0.002333 0.006377 0.009386 0.007792 0.050090 -0.015041 -0.006219 0.021261 2.007768 2.470824 0.332918 0.235142 1.613813 0.170904 1.938666 -0.000017 119 H 18.494843 -7.498303 16.116272 0.112621 1.125881 0.81187904E+01 0.79002031E+02 1.699900 1.597260 -0.987570 2.400437 0.998630 3.382218 9.048755 0.534156 1.178396 -0.732827 -0.025763 -0.010434 -0.023865 0.036635 0.002456 0.005877 0.005603 0.012875 0.040000 -0.014362 -0.002412 0.016774 1.762342 2.311114 0.290751 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0.116117 1.226033 0.89889777E+01 0.89257175E+02 1.778377 1.668372 -0.962507 2.425463 0.998099 3.304109 8.778564 0.531210 1.161199 -0.739378 0.034895 0.009572 0.014606 0.039020 -0.005981 0.008453 0.005495 0.017520 -0.035628 -0.017697 -0.000374 0.018071 1.826621 2.048874 0.333034 0.344766 1.855910 0.251482 1.575079 -0.000027 129 H 7.082064 5.130904 24.403781 0.103920 1.221877 0.91458377E+01 0.91585782E+02 1.799250 1.699570 -0.997396 2.397876 0.997763 3.430774 9.278020 0.516435 1.184365 -0.732703 0.026062 0.012591 0.020323 0.035366 0.007234 0.003896 0.004765 0.014282 0.039671 -0.017067 0.001192 0.015875 1.884826 2.192643 0.434680 0.192046 1.751500 0.127695 1.710337 -0.000002 130 H 15.612964 18.671606 0.564032 0.120707 1.375572 0.10363467E+02 0.10714122E+03 1.965394 1.828368 -1.072785 2.373981 0.997243 3.438126 9.466988 0.489780 1.209632 -0.728383 0.002432 0.006244 0.037071 0.037672 0.009957 0.011760 0.007141 0.005107 0.027603 -0.015041 -0.006219 0.021260 2.007804 1.770704 0.172638 -0.143233 1.588016 -0.016300 2.664691 -0.000017 131 H 5.411860 4.158287 20.994521 0.112621 1.125881 0.81187900E+01 0.79002023E+02 1.699900 1.597260 -0.987571 2.400437 0.998630 3.382217 9.048751 0.534156 1.178396 -0.732827 -0.005979 -0.003440 -0.035980 0.036635 0.008340 0.009046 0.002998 0.008085 0.028985 -0.014362 -0.002412 0.016774 1.762342 1.544937 0.126094 -0.201627 1.358574 -0.128805 2.383515 -0.000006 132 H 3.727358 3.152425 22.145146 0.116130 1.223631 0.89672923E+01 0.88988402E+02 1.775819 1.666124 -0.962318 2.425555 0.998101 3.303334 8.773969 0.531679 1.160873 -0.739427 -0.028070 -0.014396 -0.022967 0.039021 0.007492 0.006674 0.002976 0.014555 0.043547 -0.017703 -0.000393 0.018096 1.823932 2.172533 0.444465 0.227474 1.630992 0.086074 1.668272 -0.000027 133 H -7.757173 15.623714 13.198347 0.103963 1.219705 0.91250772E+01 0.91323821E+02 1.796716 1.697269 -0.997270 2.397957 0.997767 3.429826 9.271993 0.516966 1.183849 -0.732801 0.003192 0.028758 -0.020348 0.035373 0.001135 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0.103920 1.221877 0.91458336E+01 0.91585722E+02 1.799249 1.699568 -0.997396 2.397876 0.997763 3.430774 9.278016 0.516436 1.184364 -0.732704 -0.001971 -0.004074 -0.035075 0.035366 0.008920 0.005593 0.004717 0.015086 0.031437 -0.017067 0.001192 0.015875 1.884825 1.706839 0.012577 -0.249975 1.513754 0.124727 2.433881 -0.000002 214 H 18.662724 20.583545 6.648056 0.120707 1.375574 0.10363477E+02 0.10714134E+03 1.965395 1.828369 -1.072784 2.373981 0.997243 3.438126 9.466988 0.489780 1.209632 -0.728383 -0.026514 -0.014758 -0.022324 0.037672 0.002333 0.006377 0.009385 0.007792 0.050091 -0.015041 -0.006219 0.021261 2.007805 2.470876 0.332928 0.235148 1.613838 0.170908 1.938700 -0.000017 215 H -8.260687 21.971526 8.951813 0.112621 1.125882 0.81187981E+01 0.79002126E+02 1.699900 1.597261 -0.987572 2.400437 0.998630 3.382219 9.048759 0.534156 1.178396 -0.732827 0.025763 0.010434 0.023865 0.036635 0.002456 0.005877 0.005603 0.012875 0.040001 -0.014362 -0.002412 0.016774 1.762343 2.311116 0.290752 0.206221 1.379234 0.080438 1.596679 -0.000006 216 H -10.235830 21.683524 10.042275 0.116130 1.223633 0.89673143E+01 0.88988684E+02 1.775822 1.666127 -0.962318 2.425555 0.998101 3.303337 8.773983 0.531678 1.160874 -0.739427 0.002609 0.005394 0.038558 0.039021 0.007127 0.007631 0.004157 0.018032 0.036812 -0.017703 -0.000393 0.018096 1.823936 1.665617 0.006596 -0.232270 1.384741 0.081923 2.421449 -0.000027 217 C 12.997156 -4.010357 11.433554 0.234377 44.653855 0.35636095E+03 0.80223211E+04 11.526268 6.549404 -0.207956 1.958173 0.999113 25.588939 73.487523 0.602770 0.451383 -1.036393 -0.007476 -0.009337 0.003998 0.012612 0.003828 0.019291 -0.000037 0.029302 0.113469 -0.034158 -0.011193 0.045351 19.116419 32.574567 12.197076 -9.788188 14.755857 -4.907096 10.018835 0.007647 218 C 14.217040 -3.448810 10.967287 0.046406 43.974585 0.39481311E+03 0.90272501E+04 10.971272 6.643946 -0.099420 1.982263 0.999317 26.433374 74.030714 0.638926 0.419268 -1.066373 0.013936 0.004274 -0.004974 0.015402 0.005263 -0.010636 0.002068 0.012462 -0.031802 -0.015926 -0.000867 0.016793 17.181782 27.958621 9.091436 -7.835971 14.399846 -4.925120 9.186879 0.000198 219 C 15.514703 -1.722191 10.062329 -0.143985 35.837432 0.41196336E+03 0.96040745E+04 9.602217 6.824894 -0.061942 1.953494 0.999600 29.567301 86.050468 0.619647 0.423999 -1.054083 -0.032086 -0.021378 0.014127 0.041063 -0.004778 0.003455 -0.007001 -0.065232 0.046670 -0.040897 0.011809 0.029088 12.730629 19.717755 4.136715 -5.117887 10.652820 -2.922635 7.821311 -0.000100 220 C 16.636340 -2.415447 10.049795 0.084698 36.224070 0.41812977E+03 0.97319702E+04 9.789918 6.942903 -0.298953 1.920335 0.998947 26.778995 76.524894 0.608715 0.432317 -1.054595 0.022311 0.009777 -0.009393 0.026107 0.027591 -0.003972 0.004512 0.027313 0.036673 -0.037604 0.012847 0.024756 13.355441 18.938819 4.263397 -4.739090 12.803103 -3.592164 8.324401 0.001378 221 C 14.282539 -2.144797 10.538623 -0.121906 36.298240 0.40484288E+03 0.93732808E+04 9.622407 6.714118 0.089377 2.005111 0.999649 29.079183 83.644743 0.633546 0.417564 -1.060801 0.025433 0.008391 -0.001686 0.026835 -0.013259 0.004983 -0.002212 -0.009100 -0.008725 -0.013356 -0.003261 0.016617 12.893626 18.417132 5.231340 -5.260735 12.572972 -3.752452 7.690773 0.001070 222 C 16.566747 -3.720906 10.516062 -0.143273 36.313760 0.41914129E+03 0.97782311E+04 9.581970 6.840410 0.197325 2.035211 0.999797 29.347070 84.434726 0.627150 0.418635 -1.061279 -0.027013 -0.006001 0.006595 0.028446 -0.027260 0.005999 0.000209 -0.017976 -0.005450 -0.028725 -0.001244 0.029969 12.452518 18.434999 3.867886 -4.472459 11.612899 -3.434187 7.309655 -0.000358 223 C 15.379612 -4.197063 10.974808 -0.118867 35.544508 0.40311169E+03 0.93187563E+04 9.477973 6.716359 0.033875 1.986582 0.999641 29.012254 83.257734 0.631393 0.419637 -1.059995 0.011561 0.021980 -0.010597 0.027002 -0.006999 0.004489 -0.011636 -0.051598 -0.019700 -0.024024 -0.009658 0.033682 12.342262 19.800349 3.882175 -4.590353 10.102625 -2.939102 7.123811 0.001263 224 C 2.120492 3.680491 1.100489 0.234379 44.649420 0.35632997E+03 0.80214397E+04 11.525196 6.548848 -0.207966 1.958163 0.999113 25.588935 73.486378 0.602834 0.451345 -1.036416 -0.006340 -0.010167 -0.003984 0.012627 -0.006245 0.006512 -0.018092 -0.027626 0.113556 -0.034194 -0.011138 0.045332 19.114494 9.068324 3.884977 1.363015 38.257689 10.862368 10.017470 0.007650 225 C 2.243308 5.017799 1.566755 0.046385 43.974872 0.39481502E+03 0.90272862E+04 10.971209 6.643852 -0.099261 1.982308 0.999318 26.433520 74.030592 0.638947 0.419254 -1.066384 -0.000627 0.014543 0.004973 0.015383 0.000147 -0.005439 0.009419 -0.016354 -0.031744 -0.015912 -0.000947 0.016859 17.181953 10.191149 2.808738 2.030803 32.168193 9.029308 9.186517 0.000197 226 C 3.438644 6.816800 2.471713 -0.144045 35.839581 0.41201701E+03 0.96055522E+04 9.602335 6.825260 -0.062163 1.953430 0.999601 29.567804 86.050431 0.619647 0.423989 -1.054099 -0.009447 -0.037408 -0.014162 0.041100 0.016791 0.007912 -0.000713 0.056732 0.046869 -0.040913 0.011664 0.029250 12.730596 9.060012 0.369741 1.049921 21.310542 5.798807 7.821232 -0.000102 227 C 2.411161 7.643208 2.484247 0.084741 36.221927 0.41811391E+03 0.97313653E+04 9.789014 6.942439 -0.298972 1.920333 0.998948 26.777923 76.517225 0.608788 0.432276 -1.054636 0.001803 0.024279 0.009404 0.026099 0.012871 -0.005572 0.002261 -0.055956 0.036577 -0.037599 0.012812 0.024786 13.354085 10.803843 1.388515 1.806981 20.935098 5.664356 8.323314 0.001380 228 C 3.450917 5.514227 1.995420 -0.121885 36.309923 0.40500906E+03 0.93780439E+04 9.625350 6.716353 0.089216 2.005063 0.999649 29.080015 83.649868 0.633323 0.417670 -1.060739 -0.000591 0.026768 0.001686 0.026827 -0.007416 0.003856 -0.003716 0.023784 -0.008596 -0.013239 -0.003370 0.016609 12.898268 9.935978 2.235759 1.785516 21.065132 6.213562 7.693695 0.001072 229 C 1.203551 7.142438 2.017981 -0.143261 36.311293 0.41910211E+03 0.97770149E+04 9.581152 6.839746 0.197316 2.035194 0.999797 29.346798 84.430559 0.627232 0.418592 -1.061314 0.003364 -0.027495 -0.006622 0.028481 -0.015515 0.001881 -0.005540 0.048179 -0.005568 -0.028588 -0.001355 0.029943 12.451579 9.938855 0.865119 1.746929 20.107198 5.360763 7.308682 -0.000360 230 C 1.150327 5.864469 1.559235 -0.118882 35.541669 0.40305933E+03 0.93173617E+04 9.477454 6.715851 0.033676 1.986516 0.999640 29.013209 83.263113 0.631419 0.419628 -1.059987 0.016885 0.018204 0.010607 0.027000 0.010779 0.012550 -0.000207 0.048914 -0.019653 -0.023982 -0.009751 0.033733 12.341501 8.740373 -0.027172 1.241405 21.160970 5.306904 7.123159 0.001264 231 C 6.893625 11.655100 0.393569 0.234422 44.641973 0.35632526E+03 0.80211673E+04 11.523095 6.548557 -0.208007 1.958157 0.999113 25.587595 73.477581 0.602892 0.451311 -1.036454 0.010164 0.007437 -0.000754 0.012617 -0.031021 0.004165 -0.021356 -0.001552 -0.052638 -0.034073 -0.011186 0.045259 19.109112 26.506431 13.668142 -11.402554 15.692468 -7.195399 15.128436 0.007650 232 C 5.841578 10.974876 1.065394 0.046316 43.974654 0.39485748E+03 0.90282713E+04 10.970273 6.643884 -0.099447 1.982245 0.999318 26.432841 74.022630 0.639009 0.419213 -1.066437 -0.010688 -0.006534 0.008902 0.015368 0.010338 -0.012439 -0.000522 0.002197 0.007469 -0.015911 -0.000868 0.016779 17.178425 23.339743 11.474626 -8.336491 13.330517 -5.637398 14.865014 0.000200 233 C 3.856191 9.734542 1.128064 -0.143934 35.834211 0.41186521E+03 0.96013317E+04 9.601861 6.823925 -0.062071 1.953475 0.999600 29.566917 86.050740 0.619705 0.423979 -1.054082 0.032254 0.021189 -0.013848 0.041001 -0.006639 0.024359 0.022576 0.012844 -0.041923 -0.040937 0.011641 0.029296 12.730537 16.106414 6.377607 -5.298767 9.286636 -3.177405 12.798560 -0.000098 234 C 3.798890 9.675215 2.444138 0.084600 36.227202 0.41814820E+03 0.97324732E+04 9.790577 6.943111 -0.298916 1.920342 0.998948 26.779552 76.525927 0.608701 0.432324 -1.054595 -0.019750 -0.011624 0.012588 0.026147 0.001020 -0.017536 -0.014609 -0.003719 -0.082690 -0.037589 0.012835 0.024754 13.356193 17.183145 6.859659 -3.956047 10.008538 -2.485360 12.876896 0.001377 235 C 4.855020 10.322138 0.365994 -0.121846 36.273992 0.40449408E+03 0.93632161E+04 9.615360 6.708574 0.089373 2.005116 0.999649 29.077592 83.632135 0.634182 0.417234 -1.061008 -0.013777 -0.016596 0.015989 0.026849 -0.003394 0.009460 0.004114 0.000405 0.037782 -0.013381 -0.003441 0.016821 12.882538 17.342774 7.568343 -4.330861 9.769298 -2.440959 11.535542 0.001067 236 C 4.818196 10.309138 3.141031 -0.143234 36.311520 0.41910609E+03 0.97771215E+04 9.581252 6.839907 0.197232 2.035178 0.999796 29.346138 84.428455 0.627208 0.418608 -1.061305 0.017175 0.012866 -0.018622 0.028413 -0.010489 0.014099 0.011716 -0.000089 0.071240 -0.028727 -0.001450 0.030177 12.451150 15.792947 6.613879 -3.962323 9.046605 -2.714261 12.513896 -0.000356 237 C 5.812932 10.921339 2.446645 -0.118829 35.544399 0.40310972E+03 0.93185750E+04 9.477650 6.716165 0.033767 1.986549 0.999640 29.011442 83.251173 0.631436 0.419615 -1.060023 -0.022895 -0.013964 -0.003314 0.027022 0.007964 0.023896 0.015802 0.009190 0.004400 -0.023966 -0.009838 0.033803 12.341381 15.173531 6.335944 -5.060127 8.943020 -3.604458 12.907593 0.001261 238 C 18.924683 3.147989 12.140474 0.234387 44.647501 0.35633411E+03 0.80214542E+04 11.524312 6.548616 -0.208014 1.958150 0.999112 25.588500 73.481716 0.602889 0.451308 -1.036451 0.003630 0.012071 0.000730 0.012626 -0.023658 0.021587 0.003255 0.040194 -0.052658 -0.034173 -0.011118 0.045290 19.112622 8.304174 7.233294 2.984353 33.900338 13.153865 15.133353 0.007649 239 C 18.634030 1.929357 11.468649 0.046401 43.969808 0.39479363E+03 0.90263724E+04 10.969161 6.642910 -0.099387 1.982270 0.999318 26.431745 74.015776 0.639124 0.419158 -1.066481 -0.002621 -0.012279 -0.008874 0.015374 0.007371 -0.003614 0.011965 -0.014768 0.007388 -0.015933 -0.000934 0.016867 17.178254 7.230364 5.779063 2.537500 29.439127 9.743764 14.865272 0.000196 240 C 18.126417 -0.355928 11.405979 -0.144015 35.839574 0.41199527E+03 0.96051018E+04 9.602942 6.825426 -0.062133 1.953431 0.999601 29.568824 86.059014 0.619581 0.424032 -1.054052 0.009230 0.037520 0.013838 0.041042 -0.009195 -0.012961 -0.030229 -0.001685 -0.042008 -0.040620 0.011557 0.029063 12.731728 6.037489 2.818259 1.229394 19.361768 6.053088 12.795926 -0.000104 241 C 18.089566 -0.429753 10.089904 0.084737 36.222553 0.41810678E+03 0.97311473E+04 9.789150 6.942367 -0.298886 1.920356 0.998948 26.778047 76.517097 0.608794 0.432274 -1.054638 -0.004360 -0.022433 -0.012568 0.026080 0.001938 0.007991 0.021431 0.001529 -0.082646 -0.037610 0.012819 0.024791 13.354436 6.493753 3.080957 1.024598 20.697293 4.557808 12.872263 0.001380 242 C 18.347480 0.781656 12.168048 -0.121905 36.308233 0.40498214E+03 0.93771692E+04 9.624487 6.715602 0.089249 2.005070 0.999649 29.079693 83.645036 0.633439 0.417605 -1.060792 -0.011056 -0.018561 -0.015893 0.026821 -0.002751 -0.000616 -0.010069 0.003977 0.037918 -0.013233 -0.003471 0.016704 12.897277 5.861200 3.513142 0.859864 21.293416 4.904365 11.537214 0.001072 243 C 18.347461 0.742553 9.393011 -0.143304 36.314364 0.41914617E+03 0.97782791E+04 9.581815 6.840266 0.197277 2.035180 0.999796 29.347179 84.432090 0.627188 0.418612 -1.061304 0.006440 0.020594 0.018595 0.028484 -0.008176 -0.006175 -0.016949 0.013257 0.071159 -0.028566 -0.001407 0.029973 12.452432 5.639716 3.025088 1.238582 19.204879 4.641466 12.512700 -0.000363 244 C 18.593085 1.884478 10.087397 -0.118841 35.534807 0.40298114E+03 0.93148768E+04 9.475254 6.714486 0.033752 1.986542 0.999640 29.011244 83.247858 0.631599 0.419539 -1.060069 -0.005541 -0.026232 0.003306 0.027014 0.003312 -0.006839 -0.027695 -0.017208 0.004361 -0.023834 -0.009862 0.033696 12.338280 5.651567 2.969577 1.710924 18.460819 5.969207 12.902455 0.001266 245 C 2.763304 -2.565846 22.824491 0.234421 44.641946 0.35632490E+03 0.80211572E+04 11.523090 6.548553 -0.208006 1.958157 0.999113 25.587595 73.477575 0.602892 0.451311 -1.036454 -0.007509 0.008125 0.006063 0.012616 0.014783 -0.012869 -0.030836 -0.024245 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17.039069 2.243594 0.234424 44.641603 0.35632278E+03 0.80210951E+04 11.523023 6.548529 -0.207994 1.958162 0.999113 25.587496 73.477153 0.602894 0.451310 -1.036455 0.007508 -0.008125 -0.006063 0.012615 0.014784 -0.012867 -0.030835 -0.024247 -0.047156 -0.034072 -0.011188 0.045259 19.108958 32.558790 -14.568878 -5.667512 15.448018 4.504218 9.320066 0.007651 414 C 6.250971 17.723643 2.496781 0.046315 43.974601 0.39485721E+03 0.90282627E+04 10.970261 6.643881 -0.099444 1.982246 0.999318 26.432828 74.022561 0.639009 0.419213 -1.066438 -0.013911 0.006418 0.001208 0.015368 -0.011808 0.000815 0.003188 0.021501 -0.004762 -0.015911 -0.000868 0.016779 17.178390 27.949052 -11.327195 -3.954152 14.754081 4.721135 8.832037 0.000197 415 C 4.953322 19.370679 3.539614 -0.143934 35.834269 0.41186590E+03 0.96013517E+04 9.601873 6.823931 -0.062070 1.953475 0.999600 29.566938 86.050818 0.619705 0.423979 -1.054082 0.032047 -0.022880 -0.011427 0.041001 0.005382 0.002564 0.007727 -0.064370 0.049443 -0.040937 0.011641 0.029296 12.730552 19.720190 -6.500024 -1.022113 11.058563 2.686811 7.412904 -0.000103 416 C 3.831677 19.034900 2.932966 0.084603 36.227218 0.41814826E+03 0.97324753E+04 9.790582 6.943113 -0.298917 1.920342 0.998948 26.779549 76.525934 0.608700 0.432324 -1.054594 -0.022341 0.013050 0.003773 0.026147 -0.017248 -0.021897 -0.016104 0.007262 -0.023432 -0.037589 0.012835 0.024754 13.356197 18.940304 -6.234592 -1.321541 12.555042 3.735823 8.573247 0.001379 417 C 6.185484 18.746892 3.411766 -0.121846 36.273990 0.40449388E+03 0.93632115E+04 9.615352 6.708564 0.089376 2.005117 0.999649 29.077614 83.632230 0.634183 0.417233 -1.061008 -0.025471 0.005608 0.006378 0.026849 0.010945 0.009137 0.005130 -0.004380 0.005509 -0.013381 -0.003441 0.016822 12.882522 18.403172 -7.159837 -1.892628 12.147472 3.986094 8.096923 0.001071 418 C 3.901258 17.978364 2.035529 -0.143232 36.311521 0.41910612E+03 0.97771229E+04 9.581253 6.839908 0.197226 2.035176 0.999796 29.346139 84.428474 0.627207 0.418608 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-2.106017 6.570739 2.628834 22.688186 0.001385 424 C -3.450840 1.029084 5.773180 -0.121906 36.308182 0.40498184E+03 0.93771598E+04 9.624474 6.715596 0.089255 2.005073 0.999649 29.079673 83.644945 0.633440 0.417604 -1.060792 0.000541 0.011918 0.024022 0.026821 0.007083 0.004702 -0.001192 0.014851 -0.035376 -0.013234 -0.003471 0.016705 12.897250 9.935164 0.428485 -2.828318 5.654935 2.683078 23.101650 0.001074 425 C -1.203456 1.823664 7.194540 -0.143302 36.314302 0.41914538E+03 0.97782554E+04 9.581803 6.840259 0.197282 2.035182 0.999796 29.347134 84.431919 0.627188 0.418612 -1.061304 -0.003328 -0.008008 -0.027132 0.028484 0.009415 0.012630 -0.006319 0.027311 -0.067845 -0.028565 -0.001407 0.029973 12.452412 9.939655 1.080370 -1.623644 5.866156 2.861530 21.551425 -0.000365 426 C -1.150249 1.581953 5.858411 -0.118840 35.534705 0.40297997E+03 0.93148423E+04 9.475235 6.714476 0.033757 1.986544 0.999640 29.011190 83.247645 0.631600 0.419539 -1.060069 -0.016912 -0.000103 0.021065 0.027014 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17.181989 27.961044 2.240674 11.791242 6.224841 0.205503 17.360082 0.000199 443 C 15.187231 7.853104 6.522716 -0.144046 35.839666 0.41201776E+03 0.96055754E+04 9.602355 6.825268 -0.062173 1.953426 0.999601 29.567849 86.050626 0.619646 0.423989 -1.054098 0.032120 0.001577 0.025593 0.041099 -0.000482 -0.005785 -0.000365 -0.052093 0.086289 -0.040913 0.011664 0.029249 12.730633 19.717087 2.362939 6.141801 5.998114 0.235031 12.476697 -0.000100 444 C 14.065594 7.495627 7.116829 0.084741 36.221943 0.41811408E+03 0.97313708E+04 9.789019 6.942441 -0.298975 1.920332 0.998948 26.777930 76.517262 0.608788 0.432276 -1.054636 -0.022289 -0.003248 -0.013184 0.026099 -0.010344 0.025893 0.011589 -0.000525 -0.047023 -0.037599 0.012812 0.024786 13.354095 18.936739 1.971424 6.061658 6.332508 -0.143487 14.793038 0.001377 445 C 16.419401 8.054284 7.126857 -0.121888 36.310101 0.40501079E+03 0.93780973E+04 9.625385 6.716368 0.089204 2.005058 0.999649 29.080118 83.650321 0.633322 0.417670 -1.060739 -0.025434 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0.80222898E+04 11.526237 6.549394 -0.207951 1.958176 0.999113 25.588877 73.487277 0.602770 0.451382 -1.036394 0.006312 -0.008543 0.006800 0.012612 -0.002483 -0.008629 0.027679 -0.044061 0.064088 -0.034157 -0.011193 0.045351 19.116343 9.069368 -3.124423 2.684227 26.487510 -17.661234 21.792150 0.007654 449 C 18.224691 -10.607050 21.505910 0.046405 43.974499 0.39481247E+03 0.90272307E+04 10.971251 6.643937 -0.099413 1.982265 0.999317 26.433359 74.030617 0.638927 0.419268 -1.066374 0.000616 0.011590 -0.010126 0.015403 0.004670 0.002901 -0.015086 -0.006354 -0.001939 -0.015927 -0.000867 0.016794 17.181733 10.192050 -3.164338 1.417880 22.751210 -14.465173 18.601939 0.000198 450 C 17.029367 -8.923852 20.400408 -0.143985 35.837405 0.41196286E+03 0.96040606E+04 9.602214 6.824891 -0.061944 1.953493 0.999600 29.567292 86.050447 0.619647 0.423999 -1.054083 0.009461 -0.030923 0.025307 0.041063 -0.015106 0.010660 0.022851 0.018761 -0.067271 -0.040897 0.011809 0.029088 12.730621 9.059947 -1.093261 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12.876599 0.001383 459 C 15.612963 -8.994808 16.311803 -0.121904 36.308254 0.40498231E+03 0.93771754E+04 9.624492 6.715603 0.089247 2.005069 0.999649 29.079710 83.645132 0.633439 0.417605 -1.060791 0.013815 0.005458 0.022332 0.026821 -0.006349 -0.007580 0.006319 -0.017401 -0.015382 -0.013234 -0.003471 0.016705 12.897281 17.370630 -0.034866 8.735092 8.981124 1.981949 12.340089 0.001072 460 C 15.649823 -6.598068 17.710602 -0.143304 36.314377 0.41914625E+03 0.97782812E+04 9.581818 6.840267 0.197277 2.035180 0.999796 29.347166 84.432046 0.627187 0.418612 -1.061304 -0.017269 -0.009635 -0.020501 0.028484 -0.006794 -0.016076 0.009663 -0.036640 -0.038662 -0.028566 -0.001407 0.029973 12.452436 15.796305 0.124309 7.711157 9.295495 2.857608 12.265508 -0.000362 461 C 14.655078 -6.893325 16.833219 -0.118841 35.534789 0.40298085E+03 0.93148681E+04 9.475251 6.714483 0.033757 1.986544 0.999640 29.011228 83.247794 0.631599 0.419539 -1.060069 0.022885 -0.009846 0.010443 0.027014 -0.024631 -0.005001 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8.505813 4.053509 -0.143233 36.311547 0.41910647E+03 0.97771329E+04 9.581257 6.839911 0.197229 2.035176 0.999796 29.346145 84.428492 0.627207 0.418608 -1.061305 -0.006407 0.026368 -0.008426 0.028413 0.009561 -0.003868 0.026893 -0.003537 0.020863 -0.028727 -0.001450 0.030177 12.451154 5.639141 -2.584362 1.999757 18.204192 -5.215623 13.510129 -0.000365 468 C 12.108850 9.678119 3.411766 -0.118827 35.544312 0.40310871E+03 0.93185464E+04 9.477636 6.716158 0.033764 1.986549 0.999640 29.011415 83.251084 0.631436 0.419615 -1.060023 0.005533 -0.010250 0.024383 0.027022 0.004352 0.006330 0.011137 0.011700 0.090971 -0.023966 -0.009837 0.033803 12.341354 5.652922 -2.967261 1.716253 19.468540 -5.391978 11.902601 0.001266 469 C 7.237556 -10.792281 23.967596 0.234381 44.653546 0.35635900E+03 0.80222653E+04 11.526216 6.549387 -0.207948 1.958177 0.999113 25.588847 73.487178 0.602770 0.451383 -1.036394 -0.006312 -0.010161 0.003998 0.012612 -0.006232 -0.006465 0.018176 -0.027600 0.113471 -0.034157 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9.091265 7.836022 14.398408 4.924410 9.186537 0.000198 478 C 10.397825 12.750843 15.005756 -0.144046 35.839644 0.41201776E+03 0.96055750E+04 9.602351 6.825268 -0.062173 1.953427 0.999601 29.567845 86.050610 0.619646 0.423989 -1.054098 -0.032120 -0.021376 -0.014162 0.041099 -0.004769 -0.003309 0.007221 -0.065233 0.046871 -0.040914 0.011664 0.029249 12.730624 19.717064 4.137529 5.117222 10.653562 2.922797 7.821246 -0.000103 479 C 11.519462 12.057587 15.018290 0.084740 36.221954 0.41811429E+03 0.97313768E+04 9.789020 6.942442 -0.298974 1.920332 0.998948 26.777935 76.517276 0.608788 0.432276 -1.054636 0.022289 0.009793 0.009405 0.026099 0.027596 0.003988 -0.004499 0.027342 0.036578 -0.037599 0.012812 0.024786 13.354096 18.936734 4.263883 4.738095 12.802239 3.591736 8.323315 0.001380 480 C 9.165655 12.328227 14.529462 -0.121886 36.310038 0.40501013E+03 0.93780779E+04 9.625376 6.716364 0.089202 2.005058 0.999649 29.080085 83.650202 0.633322 0.417671 -1.060738 0.025434 0.008365 0.001686 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12.798572 -0.000102 486 C 12.972688 14.043280 14.978181 0.084604 36.227224 0.41814856E+03 0.97324842E+04 9.790584 6.943116 -0.298917 1.920341 0.998948 26.779550 76.525943 0.608700 0.432324 -1.054594 -0.004376 -0.022496 0.012588 0.026147 0.001962 -0.007928 -0.021403 0.001610 -0.082690 -0.037589 0.012835 0.024754 13.356195 6.494179 3.080579 -1.024554 20.697504 -4.558242 12.876902 0.001379 487 C 13.230574 15.254650 12.900037 -0.121845 36.273911 0.40449288E+03 0.93631823E+04 9.615334 6.708553 0.089378 2.005117 0.999649 29.077597 83.632147 0.634184 0.417233 -1.061008 -0.011054 -0.018521 0.015990 0.026849 -0.002767 0.000726 0.010290 0.003951 0.037782 -0.013381 -0.003441 0.016822 12.882491 5.853798 3.506413 -0.857753 21.258136 -4.896808 11.535539 0.001071 488 C 13.230592 15.215599 15.675074 -0.143232 36.311512 0.41910610E+03 0.97771229E+04 9.581252 6.839909 0.197224 2.035175 0.999796 29.346148 84.428516 0.627207 0.418608 -1.061305 0.006406 0.020481 -0.018622 0.028413 -0.008131 0.006346 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-4.150620 24.702091 -0.121907 36.308203 0.40498210E+03 0.93771678E+04 9.624480 6.715599 0.089253 2.005072 0.999649 29.079684 83.645003 0.633440 0.417604 -1.060792 -0.013815 -0.016611 -0.015893 0.026821 -0.003390 -0.009289 -0.003938 0.000365 0.037917 -0.013234 -0.003470 0.016705 12.897256 17.370588 7.582262 4.337268 9.783954 2.445458 11.537226 0.001070 495 C 9.935233 -4.163672 21.927054 -0.143302 36.314270 0.41914500E+03 0.97782437E+04 9.581796 6.840255 0.197285 2.035183 0.999796 29.347117 84.431840 0.627188 0.418612 -1.061304 0.017269 0.012937 0.018595 0.028484 -0.010525 -0.013922 -0.011472 -0.000034 0.071158 -0.028565 -0.001407 0.029972 12.452402 15.796254 6.615914 3.963156 9.048266 2.714880 12.512685 -0.000360 496 C 10.929978 -3.551458 22.621440 -0.118841 35.534718 0.40297991E+03 0.93148409E+04 9.475239 6.714476 0.033759 1.986545 0.999640 29.011188 83.247652 0.631600 0.419539 -1.060069 -0.022885 -0.013967 0.003306 0.027014 0.007983 -0.023832 -0.015680 0.009219 0.004363 -0.023835 -0.009861 0.033696 12.338255 15.171077 6.335183 5.057517 8.941241 3.602783 12.902447 0.001264 497 C 22.244525 -5.486612 10.290449 0.234424 44.641464 0.35632205E+03 0.80210722E+04 11.522992 6.548519 -0.207985 1.958166 0.999113 25.587439 73.476887 0.602895 0.451310 -1.036455 0.010163 -0.004371 0.006064 0.012615 0.019119 -0.024783 -0.022409 0.000274 -0.047155 -0.034071 -0.011188 0.045259 19.108889 26.506107 -16.708693 6.135754 21.500518 -3.841983 9.320043 0.007654 498 C 21.192478 -4.564686 10.037261 0.046313 43.974535 0.39485703E+03 0.90282562E+04 10.970246 6.643877 -0.099441 1.982248 0.999318 26.432814 74.022477 0.639010 0.419213 -1.066438 -0.010688 0.010976 -0.001207 0.015368 -0.015942 0.002734 0.001831 -0.001880 -0.004762 -0.015911 -0.000868 0.016779 17.178352 23.339631 -12.956793 5.769163 19.363399 -2.154313 8.832026 0.000196 499 C 19.207091 -3.890254 8.994429 -0.143933 35.834242 0.41186560E+03 0.96013434E+04 9.601868 6.823928 -0.062072 1.953475 0.999600 29.566940 86.050831 0.619705 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0.41910594E+03 0.97771182E+04 9.581252 6.839906 0.197226 2.035176 0.999796 29.346144 84.428501 0.627208 0.418608 -1.061305 0.017174 -0.022560 0.001833 0.028413 0.017455 -0.002035 0.021262 -0.016625 0.021632 -0.028727 -0.001450 0.030177 12.451143 15.792938 -6.738365 3.746688 13.997685 0.144195 7.562805 -0.000363 503 C 21.163832 -3.341712 10.681511 -0.118827 35.544338 0.40310898E+03 0.93185539E+04 9.477640 6.716160 0.033765 1.986549 0.999640 29.011413 83.251077 0.631436 0.419615 -1.060023 -0.022896 0.004111 -0.013750 0.027022 0.016714 0.018844 0.010844 0.017778 0.030168 -0.023966 -0.009837 0.033803 12.341358 15.173504 -7.550117 2.957090 15.037967 -0.085590 6.812604 0.001264 504 C 3.573783 8.940047 8.796391 0.234388 44.647591 0.35633475E+03 0.80214737E+04 11.524328 6.548624 -0.208020 1.958148 0.999112 25.588544 73.481918 0.602888 0.451308 -1.036450 0.003630 -0.005405 0.010819 0.012627 0.030524 -0.009696 -0.001071 0.047686 -0.030177 -0.034172 -0.011117 0.045289 19.112650 8.304184 -1.032046 7.756412 8.433498 -1.549094 40.600268 0.007649 505 C 3.283130 8.967532 7.405112 0.046401 43.969881 0.39479418E+03 0.90263891E+04 10.969176 6.642916 -0.099391 1.982269 0.999318 26.431768 74.015886 0.639123 0.419158 -1.066481 -0.002620 -0.001546 -0.015070 0.015374 -0.006816 0.004576 0.004384 -0.001640 0.046775 -0.015933 -0.000934 0.016867 17.178282 7.230373 -0.691929 6.273581 10.070375 -1.438535 34.234099 0.000198 506 C 2.775517 10.055882 5.394652 -0.144017 35.839602 0.41199560E+03 0.96051111E+04 9.602947 6.825429 -0.062132 1.953431 0.999601 29.568832 86.059037 0.619580 0.424032 -1.054052 0.009230 -0.006775 0.039413 0.041042 -0.006627 -0.014443 -0.024575 -0.011480 -0.071390 -0.040620 0.011557 0.029063 12.731737 6.037492 -0.344410 3.055385 9.195267 0.183604 22.962451 -0.000104 507 C 2.738666 8.953034 4.672691 0.084735 36.222551 0.41810659E+03 0.97311411E+04 9.789147 6.942363 -0.298885 1.920356 0.998948 26.778051 76.517092 0.608794 0.432274 -1.054638 -0.004359 0.000332 -0.025711 0.026080 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-0.243124 0.079328 0.276083 0.122562 -0.005480 0.020598 0.278665 0.429175 -0.258217 0.113886 0.144330 12.675847 6.689949 -0.959602 3.381503 8.594287 0.699569 22.743304 0.014242 733 N -2.681233 12.785448 1.208282 -0.239111 36.321816 0.51374796E+03 0.12347422E+05 9.156891 7.284863 0.441434 2.138837 0.999563 28.625452 78.021577 0.657894 0.387368 -1.105169 -0.153030 -0.064092 0.167463 0.235732 -0.075327 0.106979 0.062302 0.013104 -0.257620 -0.183196 0.054138 0.129059 11.562473 15.244958 -5.556985 2.717131 10.391116 -3.428563 9.051344 0.010823 734 N -3.933864 13.085041 1.456456 -0.023279 31.402466 0.40507167E+03 0.92240712E+04 8.491472 6.556403 -0.040471 2.042206 0.995085 25.757896 69.565493 0.675903 0.397952 -1.091774 0.112407 -0.114192 0.097779 0.187712 0.042075 -0.024134 0.033009 -0.017474 0.046137 -0.069353 0.025257 0.044096 11.136037 14.789864 -5.065884 2.127284 9.845855 -3.156887 8.772393 0.029923 735 N -4.378012 12.478633 2.496781 -0.089889 32.957718 0.40799067E+03 0.92924125E+04 8.563547 6.445630 0.299090 2.122342 0.999195 26.570703 71.395280 0.704232 0.381867 -1.104853 0.184413 -0.017259 -0.069383 0.197788 0.016141 0.038539 0.017705 -0.089421 0.037953 -0.069670 0.011642 0.058028 11.191551 17.610140 -4.943998 0.414334 8.464608 -1.782302 7.499903 0.026456 736 N -3.444677 11.762225 3.010677 -0.311408 40.240571 0.53635839E+03 0.13101399E+05 9.847954 7.473201 0.351008 2.076019 0.999834 30.507102 85.327899 0.642176 0.390472 -1.096988 0.015157 0.158835 -0.225235 0.276024 -0.063992 0.086048 0.150065 0.073939 -0.420944 -0.258004 0.113940 0.144064 12.665672 19.876156 -6.548761 1.220200 9.897615 -2.352748 8.223246 0.014232 737 N 16.321094 -0.720727 2.963048 -0.239153 36.324391 0.51380350E+03 0.12349127E+05 9.157398 7.285360 0.441315 2.138785 0.999562 28.626560 78.026527 0.657856 0.387379 -1.105158 0.217944 0.018183 -0.087945 0.235722 -0.011253 0.052899 -0.014139 -0.230823 0.348741 -0.183200 0.054075 0.129125 11.562930 9.451804 -0.665265 3.175871 6.370341 -2.779691 18.866645 0.010819 738 N 16.800035 -0.473250 1.767300 -0.023221 31.399220 0.40502432E+03 0.92227007E+04 8.490775 6.555923 -0.040556 2.042204 0.995092 25.756550 69.560200 0.675945 0.397940 -1.091785 0.096212 -0.033306 0.157705 0.187715 0.004945 -0.034965 0.017701 -0.030956 -0.150545 -0.069288 0.025270 0.044018 11.134960 9.359183 -0.518774 2.535647 6.129838 -2.578975 17.915860 0.029914 739 N 18.083370 -0.460224 1.754766 -0.089924 32.962627 0.40805290E+03 0.92942736E+04 8.564521 6.446185 0.299070 2.122307 0.999195 26.572416 71.403827 0.704185 0.381874 -1.104837 -0.109960 -0.035396 0.160566 0.197802 -0.006876 0.038630 0.017817 -0.072866 -0.109113 -0.069672 0.011686 0.057986 11.193065 8.431428 0.099944 -0.421566 5.922087 -2.964481 19.225679 0.026446 740 N 18.529576 -0.719280 2.930459 -0.311422 40.275619 0.53686449E+03 0.13117369E+05 9.855903 7.478556 0.351099 2.076043 0.999835 30.510716 85.360688 0.641685 0.390663 -1.096811 -0.263851 0.017003 -0.079297 0.276034 0.007669 -0.021140 -0.001530 -0.370800 0.429106 -0.258186 0.113914 0.144273 12.676912 8.986336 -0.147851 0.467336 6.298673 -3.421419 22.745727 0.014238 741 N -6.119814 16.701846 2.065610 -0.239151 36.324635 0.51380780E+03 0.12349258E+05 9.157442 7.285392 0.441305 2.138781 0.999562 28.626652 78.026893 0.657854 0.387379 -1.105158 -0.055504 -0.181934 0.139230 0.235724 -0.058711 0.039758 0.140021 0.029376 -0.144146 -0.183202 0.054071 0.129131 11.562988 7.130894 -2.443524 -3.126433 14.532297 5.439928 13.025772 0.010820 742 N -6.046136 15.399276 1.930243 -0.023210 31.398842 0.40501850E+03 0.92225357E+04 8.490711 6.555878 -0.040576 2.042202 0.995092 25.756345 69.559538 0.675947 0.397941 -1.091785 -0.063471 0.096775 0.147792 0.187714 0.017759 0.025923 -0.042261 0.044171 -0.071579 -0.069285 0.025274 0.044010 11.134863 6.814659 -2.128508 -2.866636 14.279564 4.767114 12.310365 0.029921 743 N -6.461629 14.781290 2.975582 -0.089909 32.962054 0.40804477E+03 0.92940363E+04 8.564392 6.446099 0.299093 2.122318 0.999195 26.572149 71.402768 0.704194 0.381872 -1.104840 0.003282 0.196786 -0.019717 0.197799 -0.005380 0.017158 0.011699 0.118415 0.050213 -0.069667 0.011688 0.057979 11.192869 6.137994 -1.943335 -1.942794 17.672794 4.074610 9.767820 0.026453 744 N -6.854603 15.632310 3.852965 -0.311428 40.276121 0.53687241E+03 0.13117611E+05 9.855979 7.478609 0.351103 2.076040 0.999835 30.510938 85.361483 0.641683 0.390663 -1.096811 0.103981 0.052873 -0.250177 0.276036 -0.056394 0.108887 0.143037 -0.004399 -0.420365 -0.258189 0.113912 0.144277 12.677015 6.690268 -2.448713 -2.521830 19.814371 5.777589 11.526406 0.014234 745 N 2.714165 7.416096 14.639762 -0.239118 36.321947 0.51374995E+03 0.12347482E+05 9.156914 7.284877 0.441436 2.138837 0.999563 28.625517 78.021816 0.657893 0.387368 -1.105169 -0.009418 0.227848 -0.059721 0.235733 0.051342 -0.042762 0.023334 0.254748 0.253137 -0.183194 0.054141 0.129054 11.562514 14.423227 -0.660074 -7.133227 8.362954 -0.226506 11.901361 0.010823 746 N 3.414164 8.171579 13.827556 -0.023289 31.402982 0.40507926E+03 0.92242900E+04 8.491569 6.556467 -0.040468 2.042201 0.995085 25.758176 69.566496 0.675899 0.397952 -1.091774 -0.145131 0.050724 0.107705 0.187714 0.014814 0.052683 -0.004394 -0.052034 0.007922 -0.069354 0.025252 0.044102 11.136194 13.579481 -0.444802 -6.600692 8.517861 -0.512332 11.311239 0.029913 747 N 2.990483 9.382967 13.810008 -0.089899 32.958401 0.40800017E+03 0.92926865E+04 8.563687 6.445719 0.299051 2.122323 0.999195 26.571033 71.396475 0.704225 0.381868 -1.104852 -0.077745 -0.144147 0.110903 0.197793 -0.016998 0.037139 0.040004 0.053132 0.049569 -0.069675 0.011641 0.058034 11.191770 12.588478 1.784903 -6.728683 9.172860 -2.694075 11.813973 0.026446 748 N 2.003938 9.507443 14.622214 -0.311396 40.240273 0.53635361E+03 0.13101253E+05 9.847901 7.473162 0.350992 2.076014 0.999834 30.507009 85.327522 0.642178 0.390471 -1.096989 0.144699 -0.228676 -0.054392 0.276023 0.134191 -0.006826 -0.020596 0.285758 0.367542 -0.258000 0.113939 0.144060 12.665609 15.122366 1.841363 -8.439335 9.513049 -2.600291 13.361412 0.014239 749 N -4.146590 12.267520 22.962366 -0.239176 36.325312 0.51382187E+03 0.12349695E+05 9.157578 7.285552 0.441321 2.138792 0.999562 28.626757 78.027803 0.657838 0.387386 -1.105152 0.217946 0.067032 0.059720 0.235712 -0.040102 -0.036149 0.032663 -0.262669 0.253212 -0.183167 0.054022 0.129145 11.563037 9.452035 -2.417762 -2.164023 13.335291 6.800808 11.901784 0.010819 750 N -3.667633 13.179326 23.774572 -0.023252 31.401276 0.40505620E+03 0.92236653E+04 8.491317 6.556333 -0.040552 2.042187 0.995091 25.757450 69.564934 0.675896 0.397959 -1.091766 0.096175 -0.119954 -0.107733 0.187736 0.027871 0.021826 -0.048115 0.021863 0.008003 -0.069339 0.025334 0.044005 11.135617 9.359825 -1.936689 -1.717165 12.736548 6.393314 11.310476 0.029925 751 N -2.384297 13.183668 23.792119 -0.089902 32.960971 0.40803403E+03 0.92937801E+04 8.564380 6.446168 0.299386 2.122410 0.999193 26.572083 71.403787 0.704161 0.381890 -1.104821 -0.109967 -0.121321 -0.110910 0.197769 -0.029919 -0.025193 -0.048234 -0.019982 0.049590 -0.069515 0.011585 0.057929 11.192655 8.431353 0.315015 0.297327 13.331673 7.242374 11.814939 0.026449 752 N -1.938107 12.295019 22.979914 -0.311431 40.272200 0.53682232E+03 0.13116094E+05 9.855241 7.478199 0.350787 2.075943 0.999834 30.511142 85.361370 0.641708 0.390656 -1.096815 -0.263890 0.060185 0.054410 0.276081 0.014523 0.017334 0.013484 -0.391228 0.367933 -0.258218 0.113889 0.144329 12.675812 8.985809 -0.331009 -0.361870 15.669268 8.831462 13.372358 0.014239 753 N -12.915071 21.506957 10.468432 -0.239136 36.322012 0.51376400E+03 0.12347874E+05 9.156820 7.284967 0.441396 2.138814 0.999562 28.625709 78.021889 0.657892 0.387367 -1.105172 -0.153016 -0.112961 -0.139228 0.235709 -0.054902 -0.118677 -0.084032 0.050930 -0.144139 -0.183057 0.054014 0.129043 11.561950 15.243205 0.425108 -6.170347 6.417010 1.134529 13.025635 0.010820 754 N 16.534095 21.142239 10.603800 -0.023240 31.400819 0.40505628E+03 0.92235892E+04 8.491016 6.556227 -0.040811 2.042103 0.995093 25.757192 69.562015 0.675924 0.397946 -1.091784 0.112414 -0.027602 -0.147838 0.187763 -0.000090 0.048549 -0.010245 -0.056698 -0.071476 -0.069329 0.025367 0.043962 11.134904 14.787504 0.690320 -5.449948 6.306387 1.113828 12.310821 0.029905 755 N 16.089933 20.544495 9.558461 -0.089902 32.957256 0.40799308E+03 0.92922796E+04 8.562661 6.445110 0.299193 2.122355 0.999195 26.570310 71.388443 0.704364 0.381803 -1.104924 0.184427 0.068685 0.019725 0.197788 -0.041381 -0.005218 -0.019939 -0.085359 0.050210 -0.069621 0.011713 0.057908 11.189835 17.606747 2.112511 -4.488010 6.196747 0.473558 9.766012 0.026446 756 N 17.023261 20.457649 8.681078 -0.311451 40.255757 0.53659460E+03 0.13108630E+05 9.850808 7.475322 0.350937 2.075991 0.999834 30.508275 85.336317 0.642023 0.390521 -1.096952 0.015173 0.115639 0.250166 0.276017 -0.042486 -0.098447 -0.150146 0.074126 -0.420617 -0.258018 0.113918 0.144100 12.669315 19.881411 2.217752 -6.284545 6.605741 0.451527 11.520793 0.014240 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 119.973836 The total net atomic charge of the unit cell is -0.000000 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= 3229234 The rms potential error without charges in kcal/mol is= 8.39003 The rms potential error with partial charges in kcal/mol is= 1.90153 The RRMSE value at monopole order= 0.22664 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.89347 The RRMSE value at monopole order with cloud penetration is= 0.22568 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.71551 The RRMSE value at dipole order= 0.08528 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.70748 The RRMSE value at dipole order with cloud penetration= 0.08432 ****************************************************** 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.