342 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 17.404700 0.000000 0.000000 }, { -5.241815 17.208564 0.000000 }, { 0.000000 0.000000 26.943000 }] Mn 5.404040 0.907752 3.264683 0.770237 Mn 1.804727 0.500425 3.488849 0.712464 Mn 9.379752 7.696530 16.736183 0.770287 Mn 12.979066 8.103857 16.960349 0.712457 Mn 6.758845 16.300812 23.678317 0.770259 Mn 10.358158 16.708139 23.454151 0.712456 Mn 2.783133 9.512034 10.206817 0.770227 Mn -0.816181 9.104707 9.982651 0.712461 Mn 0.000000 0.000000 0.000000 0.643028 Mn -2.620907 8.604282 13.471500 0.643031 H 5.480452 2.737883 20.533260 0.110869 H 6.107204 1.263109 20.541343 0.113567 H 4.449570 2.739603 17.046836 0.114932 H 4.448656 3.656820 18.358960 0.112566 H 2.938461 0.712435 16.922898 0.109428 H 2.019774 0.328684 18.175748 0.122859 H -0.623995 16.470317 20.382379 0.114732 H -2.210123 16.649286 20.261136 0.116165 H 5.466097 0.459469 17.098028 0.110698 H 0.866329 17.091546 18.447872 0.112695 H 2.976073 3.045916 20.323105 0.113222 H 2.018416 1.767320 20.236887 0.119373 H 2.022206 0.332125 22.079788 0.108000 H 1.759136 0.110135 24.351083 0.095319 H 5.364525 1.867129 24.919581 0.107931 H 5.622918 2.070190 22.642897 0.108360 H 7.727450 1.080698 17.251603 0.112702 H 9.717725 2.214742 16.815126 0.118435 H 8.317508 5.451673 18.790048 0.099418 H 6.358225 4.307304 19.245385 0.109805 H 1.140257 3.753188 19.552535 0.103739 H -0.313300 5.296796 18.620307 0.112501 H 0.749332 4.059500 14.961448 0.115133 H 2.323698 2.644956 15.880204 0.108335 H -1.676577 14.663417 19.654918 0.105187 H -2.155674 12.562252 18.781965 0.112096 H -1.604483 14.043909 15.053054 0.117072 H -1.076445 16.115820 15.939479 0.112249 H 9.303340 5.866399 7.061760 0.110870 H 8.676589 7.341173 7.069843 0.113561 H 10.334223 5.864679 3.575336 0.114926 H 10.335136 4.947462 4.887460 0.112563 H 11.845332 7.891847 3.451398 0.109428 H 12.764019 8.275598 4.704248 0.122857 H 10.165972 9.342529 6.910879 0.114731 H 11.752101 9.163560 6.789636 0.116164 H 9.317695 8.144813 3.626528 0.110700 H 8.675648 8.721300 4.976372 0.112696 H 11.807720 5.558366 6.851605 0.113224 H 12.765376 6.836962 6.765387 0.119373 H 12.761586 8.272157 8.608289 0.107999 H 13.024656 8.494147 10.879583 0.095318 H 9.419267 6.737153 11.448081 0.107932 H 9.160874 6.534092 9.171397 0.108354 H 7.056343 7.523584 3.780103 0.112704 H 5.066068 6.389540 3.343626 0.118437 H 6.466285 3.152609 5.318548 0.099417 H 8.425568 4.296978 5.773885 0.109801 H 13.643536 4.851094 6.081035 0.103738 H 15.097092 3.307486 5.148807 0.112501 H 14.034460 4.544782 1.489948 0.115136 H 12.460094 5.959326 2.408704 0.108339 H 11.218555 11.149429 6.183418 0.105188 H 11.697651 13.250594 5.310465 0.112097 H 11.146461 11.768937 1.581554 0.117072 H 10.618422 9.697026 2.467979 0.112253 H 6.682433 14.470681 6.409740 0.110871 H 6.055681 15.945455 6.401657 0.113560 H 7.713315 14.468961 9.896164 0.114928 H 7.714229 13.551744 8.584040 0.112563 H 9.224424 16.496129 10.020102 0.109428 H 10.143111 16.879880 8.767252 0.122857 H 12.786880 0.738247 6.560620 0.114731 H 14.373008 0.559278 6.681864 0.116164 H 6.696788 16.749095 9.844972 0.110700 H 11.296556 0.117018 8.495128 0.112695 H 9.186812 14.162648 6.619895 0.113224 H 10.144469 15.441244 6.706113 0.119373 H 10.140679 16.876439 4.863212 0.107998 H 10.403749 17.098429 2.591917 0.095318 H 6.798360 15.341435 2.023419 0.107922 H 6.539967 15.138374 4.300103 0.108350 H 4.435435 16.127866 9.691397 0.112704 H 2.445160 14.993822 10.127874 0.118438 H 3.845377 11.756891 8.152952 0.099415 H 5.804660 12.901260 7.697615 0.109802 H 11.022628 13.455376 7.390465 0.103739 H 12.476185 11.911768 8.322693 0.112501 H 11.413553 13.149064 11.981552 0.115134 H 9.839187 14.563608 11.062796 0.108337 H 13.839462 2.545147 7.288082 0.105188 H 14.318559 4.646312 8.161035 0.112097 H 13.767368 3.164655 11.889946 0.117072 H 13.239330 1.092744 11.003521 0.112253 H 2.859545 11.342165 19.881240 0.110869 H 3.486296 9.867391 19.873157 0.113567 H 1.828662 11.343885 23.367664 0.114932 H 1.827749 12.261102 22.055540 0.112567 H 0.317553 9.316717 23.491602 0.109429 H -0.601134 8.932966 22.238752 0.122861 H 1.996913 7.866035 20.032121 0.114730 H 0.410784 8.045004 20.153364 0.116164 H 2.845190 9.063751 23.316472 0.110699 H 3.487237 8.487264 21.966628 0.112694 H 0.355165 11.650198 20.091395 0.113222 H -0.602491 10.371602 20.177613 0.119373 H -0.598701 8.936407 18.334712 0.108000 H -0.861771 8.714417 16.063417 0.095318 H 2.743618 10.471411 15.494919 0.107933 H 3.002011 10.674472 17.771603 0.108358 H 5.106542 9.684980 23.162897 0.112703 H 7.096817 10.819024 23.599374 0.118437 H 5.696600 14.055955 21.624452 0.099416 H 3.737317 12.911586 21.169115 0.109805 H -1.480651 12.357470 20.861965 0.103739 H -2.934207 13.901078 21.794193 0.112501 H -1.871575 12.663782 25.453052 0.115132 H -0.297209 11.249238 24.534296 0.108334 H 0.944330 6.059135 20.759581 0.105187 H 0.465234 3.957970 21.632535 0.112096 H 1.016424 5.439627 25.361446 0.117073 H 1.544463 7.511538 24.475021 0.112251 C 4.019877 1.247621 20.584452 0.155789 C 5.381111 1.824108 20.166836 -0.310456 C 5.510893 1.872292 18.631085 0.152144 C 4.366740 2.725837 18.032950 -0.307805 C 2.978854 2.168279 18.420929 0.149179 C 2.892160 0.715876 17.911706 -0.306015 C -1.221314 17.048524 18.472121 0.156842 C -1.338785 17.039920 20.002483 -0.313467 C 5.379786 0.445702 18.084142 -0.308768 C 2.899714 2.125258 19.967457 -0.310671 C 3.860507 1.199437 22.095954 0.073707 C 2.712114 0.638438 22.656369 -0.133707 C 2.544647 0.519699 24.008907 -0.103731 C 3.524841 0.992934 24.900721 0.021176 C 4.676191 1.555654 24.343000 -0.113216 C 4.835311 1.667510 22.985073 -0.153924 C 3.429655 0.831174 26.352948 0.267175 C 6.819790 2.552030 18.272743 0.076436 C 7.836394 1.968660 17.572225 -0.142933 C 9.034426 2.646677 17.310877 -0.108438 C 9.232022 3.923553 17.760826 0.022203 C 8.204390 4.560269 18.482898 -0.156045 C 7.038211 3.880531 18.741551 -0.140466 C 10.502588 4.637708 17.620722 0.262443 C 1.910381 3.047637 17.830877 0.070622 C 1.088129 3.827185 18.606836 -0.155605 C 0.186029 4.720309 18.051810 -0.115782 C 0.003554 4.782260 16.693883 0.042283 C 0.829455 4.007875 15.904453 -0.119920 C 1.768400 3.159492 16.454090 -0.150389 C -1.017988 5.713243 16.179271 0.243795 C -1.406207 15.627097 17.903624 0.065404 C -1.683920 14.544678 18.711913 -0.156675 C -1.973089 13.288453 18.197302 -0.123129 C -1.995491 13.099159 16.804349 0.037261 C -1.638743 14.167811 15.993365 -0.116372 C -1.334414 15.408548 16.518753 -0.153574 C -2.417399 11.793029 16.313986 0.240274 C 10.763916 7.356661 7.112952 0.155789 C 9.402682 6.780174 6.695335 -0.310454 C 9.272900 6.731990 5.159584 0.152143 C 10.417053 5.878445 4.561450 -0.307802 C 11.804938 6.436003 4.949429 0.149179 C 11.891632 7.888406 4.440206 -0.306015 C 10.763291 8.764322 5.000621 0.156842 C 10.880763 8.772926 6.530983 -0.313466 C 9.404006 8.158580 4.612642 -0.308768 C 11.884079 6.479024 6.495957 -0.310672 C 10.923286 7.404845 8.624454 0.073706 C 12.071679 7.965844 9.184869 -0.133708 C 12.239145 8.084583 10.537407 -0.103732 C 11.258952 7.611348 11.429221 0.021176 C 10.107602 7.048628 10.871500 -0.113223 C 9.948481 6.936772 9.513573 -0.153923 C 11.354138 7.773108 12.881448 0.267175 C 7.964002 6.052252 4.801243 0.076437 C 6.947398 6.635622 4.100725 -0.142934 C 5.749366 5.957605 3.839377 -0.108440 C 5.551771 4.680729 4.289326 0.022201 C 6.579403 4.044013 5.011398 -0.156041 C 7.745582 4.723751 5.270051 -0.140463 C 4.281204 3.966574 4.149222 0.262447 C 12.873411 5.556645 4.359377 0.070623 C 13.695664 4.777097 5.135336 -0.155604 C 14.597764 3.883973 4.580310 -0.115782 C 14.780239 3.822022 3.222383 0.042284 C 13.954338 4.596407 2.432953 -0.119922 C 13.015392 5.444790 2.982590 -0.150389 C 15.801780 2.891039 2.707772 0.243796 C 10.948184 10.185749 4.432124 0.065405 C 11.225898 11.268168 5.240413 -0.156674 C 11.515067 12.524393 4.725802 -0.123127 C 11.537468 12.713687 3.332849 0.037262 C 11.180721 11.645035 2.521865 -0.116370 C 10.876392 10.404298 3.047253 -0.153574 C 11.959376 14.019817 2.842486 0.240274 C 8.143008 15.960943 6.358548 0.155789 C 6.781774 15.384456 6.776164 -0.310453 C 6.651992 15.336272 8.311915 0.152143 C 7.796145 14.482727 8.910050 -0.307803 C 9.184031 15.040285 8.522071 0.149179 C 9.270725 16.492688 9.031294 -0.306015 C 13.384199 0.160040 8.470879 0.156842 C 13.501670 0.168644 6.940517 -0.313466 C 6.783099 16.762862 8.858858 -0.308768 C 9.263171 15.083306 6.975543 -0.310672 C 8.302378 16.009127 4.847046 0.073705 C 9.450771 16.570126 4.286631 -0.133709 C 9.618238 16.688865 2.934093 -0.103733 C 8.638044 16.215630 2.042279 0.021175 C 7.486694 15.652910 2.600000 -0.113221 C 7.327574 15.541054 3.957927 -0.153922 C 8.733230 16.377390 0.590052 0.267175 C 5.343095 14.656534 8.670257 0.076437 C 4.326491 15.239904 9.370775 -0.142934 C 3.128459 14.561887 9.632123 -0.108441 C 2.930863 13.285011 9.182174 0.022201 C 3.958495 12.648295 8.460102 -0.156045 C 5.124674 13.328033 8.201449 -0.140463 C 1.660297 12.570856 9.322278 0.262447 C 10.252504 14.160927 9.112123 0.070623 C 11.074756 13.381379 8.336164 -0.155604 C 11.976856 12.488255 8.891190 -0.115782 C 12.159331 12.426304 10.249117 0.042284 C 11.333430 13.200689 11.038547 -0.119921 C 10.394485 14.049072 10.488910 -0.150389 C 13.180873 11.495321 10.763729 0.243796 C 13.569092 1.581467 9.039377 0.065406 C 13.846805 2.663886 8.231086 -0.156674 C 14.135974 3.920111 8.745698 -0.123128 C 14.158376 4.109405 10.138651 0.037261 C 13.801628 3.040753 10.949635 -0.116371 C 13.497299 1.800016 10.424247 -0.153574 C 14.580284 5.415535 10.629013 0.240274 C 1.398969 9.851903 19.830048 0.155788 C 2.760203 10.428390 20.247664 -0.310456 C 2.889985 10.476574 21.783415 0.152144 C 1.745832 11.330119 22.381550 -0.307806 C 0.357947 10.772561 21.993571 0.149180 C 0.271253 9.320158 22.502794 -0.306016 C 1.399594 8.444242 21.942379 0.156842 C 1.282122 8.435638 20.412017 -0.313466 C 2.758879 9.049984 22.330358 -0.308768 C 0.278806 10.729540 20.447043 -0.310671 C 1.239599 9.803719 18.318546 0.073707 C 0.091206 9.242720 17.758131 -0.133707 C -0.076260 9.123981 16.405593 -0.103731 C 0.903933 9.597216 15.513779 0.021176 C 2.055283 10.159936 16.071500 -0.113219 C 2.214404 10.271792 17.429427 -0.153924 C 0.808747 9.435456 14.061552 0.267175 C 4.198883 11.156312 22.141757 0.076436 C 5.215487 10.572942 22.842275 -0.142933 C 6.413519 11.250959 23.103623 -0.108440 C 6.611114 12.527835 22.653674 0.022203 C 5.583482 13.164551 21.931602 -0.156045 C 4.417303 12.484813 21.672949 -0.140466 C 7.881681 13.241990 22.793778 0.262442 C -0.710526 11.651919 22.583623 0.070622 C -1.532779 12.431467 21.807664 -0.155604 C -2.434879 13.324591 22.362690 -0.115782 C -2.617354 13.386542 23.720617 0.042284 C -1.791453 12.612157 24.510047 -0.119918 C -0.852507 11.763774 23.960410 -0.150388 C -3.638895 14.317525 24.235228 0.243795 C 1.214701 7.022815 22.510877 0.065404 C 0.936987 5.940396 21.702586 -0.156675 C 0.647818 4.684171 22.217198 -0.123128 C 0.625417 4.494877 23.610151 0.037261 C 0.982164 5.563529 24.421135 -0.116371 C 1.286493 6.804266 23.895747 -0.153574 C 0.203509 3.188747 24.100513 0.240274 N 2.331221 0.557557 0.154653 -0.197177 N 2.779213 0.560999 1.417471 -0.045325 N 4.063522 0.841499 1.427979 -0.076253 N 4.499463 1.027351 0.195606 -0.277275 N 10.651599 5.936955 17.421344 -0.294888 N 11.975118 6.174433 17.429427 -0.090378 N 12.600475 4.995646 17.580307 -0.023274 N 11.689759 4.054338 17.736577 -0.260932 N 15.427310 6.200246 16.955230 -0.275569 N 14.710702 6.981514 16.146940 -0.068613 N 15.220156 6.966027 14.958754 -0.048666 N -1.099984 6.170991 14.912950 -0.265746 N -2.228877 11.328398 15.069220 -0.249525 N -2.847936 10.132402 15.085386 -0.050594 N 14.028954 9.922458 16.278961 -0.071995 N -3.125986 10.948088 17.071085 -0.263890 N 12.452572 8.046725 13.626153 -0.197178 N 12.004579 8.043283 14.888971 -0.045324 N 10.720271 7.762783 14.899479 -0.076252 N 10.284329 7.576931 13.667106 -0.277277 N 4.132194 2.667327 3.949844 -0.294892 N 2.808674 2.429849 3.957927 -0.090378 N 2.183318 3.608636 4.108808 -0.023269 N 3.094034 4.549944 4.265077 -0.260925 N -0.643518 2.404036 3.483730 -0.275571 N 0.073090 1.622768 2.675440 -0.068614 N -0.436364 1.638255 1.487254 -0.048665 N 15.883777 2.433291 1.441450 -0.265743 N 11.770854 14.484448 1.597720 -0.249523 N 12.389914 15.680444 1.613886 -0.050593 N -4.486977 15.890388 2.807461 -0.071996 N 12.667964 14.864758 3.599585 -0.263892 N 9.831664 16.651007 26.788347 -0.197179 N 9.383672 16.647565 25.525529 -0.045326 N 8.099363 16.367065 25.515021 -0.076250 N 7.663422 16.181213 26.747394 -0.277275 N 1.511286 11.271609 9.521656 -0.294885 N 0.187767 11.034131 9.513573 -0.090378 N -0.437590 12.212918 9.362692 -0.023268 N 0.473126 13.154226 9.206423 -0.260925 N -3.264425 11.008318 9.987770 -0.275571 N -2.547817 10.227050 10.796060 -0.068614 N -3.057271 10.242537 11.984246 -0.048665 N 13.262869 11.037573 12.030050 -0.265744 N 14.391762 5.880166 11.873780 -0.249524 N 15.010821 7.076162 11.857614 -0.050594 N -1.866069 7.286106 10.664039 -0.071996 N 15.288871 6.260476 9.871915 -0.263892 N -0.289687 9.161839 13.316847 -0.197177 N 0.158306 9.165281 12.054029 -0.045324 N 1.442614 9.445781 12.043521 -0.076250 N 1.878556 9.631633 13.275894 -0.277277 N 8.030691 14.541237 22.993156 -0.294886 N 9.354211 14.778715 22.985073 -0.090377 N 9.979567 13.599928 22.834193 -0.023275 N 9.068851 12.658620 22.677923 -0.260934 N 12.806403 14.804528 23.459270 -0.275568 N 12.089795 15.585796 24.267560 -0.068612 N 12.599249 15.570309 25.455746 -0.048665 N -3.720892 14.775273 25.501549 -0.265745 N 0.392031 2.724116 25.345280 -0.249525 N -0.227029 1.528120 25.329114 -0.050594 N 16.649862 1.318176 24.135539 -0.071994 N -0.505079 2.343806 23.343415 -0.263890 Cl -1.447409 16.468596 4.217657 -0.397161 Cl 10.989387 9.344250 17.689157 -0.397168 Cl 13.610294 0.739968 22.725343 -0.397168 Cl 1.173498 7.864314 9.253843 -0.397152 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 5.404040 0.907752 3.264683 0.770237 229.540423 0.71628244E+04 0.31850824E+06 30.309388 27.599754 -0.139412 1.689308 0.999725 65.866892 211.877780 0.345392 0.398802 -1.145892 0.148060 -0.000559 -0.022155 0.149709 0.053423 -0.079554 -0.026483 -0.049083 0.140924 -0.105074 -0.009600 0.114674 32.872437 38.205319 2.903795 9.311103 29.514407 4.405714 30.897586 4.976773 2 Mn 1.804727 0.500425 3.488849 0.712464 232.024918 0.52459901E+04 0.21503509E+06 28.921596 22.500946 0.522412 1.877733 0.998478 63.696862 194.458852 0.412875 0.361914 -1.178208 -0.037112 -0.032164 0.197182 0.203206 -0.055863 -0.180061 -0.063835 0.049165 0.494700 -0.217084 -0.050429 0.267513 37.624422 47.982404 12.133358 4.092949 40.432880 2.444507 24.457983 4.703342 3 Mn 9.379752 7.696530 16.736183 0.770287 229.544520 0.71629790E+04 0.31851614E+06 30.309181 27.599557 -0.139387 1.689295 0.999725 65.869163 211.883925 0.345403 0.398788 -1.145905 -0.147974 0.000551 -0.022158 0.149624 0.053421 0.079581 0.026474 -0.049210 0.141031 -0.105143 -0.009553 0.114696 32.872210 38.204977 2.903738 -9.311049 29.514234 -4.405707 30.897417 4.976836 4 Mn 12.979066 8.103857 16.960349 0.712457 232.024972 0.52459927E+04 0.21503523E+06 28.921604 22.500955 0.522417 1.877735 0.998478 63.696862 194.458873 0.412875 0.361914 -1.178208 0.037112 0.032164 0.197186 0.203209 -0.055863 0.180062 0.063836 0.049167 0.494711 -0.217086 -0.050431 0.267517 37.624429 47.982355 12.133390 -4.092951 40.432932 -2.444515 24.458001 4.703336 5 Mn 6.758845 16.300812 23.678317 0.770259 229.554713 0.71633936E+04 0.31853967E+06 30.310327 27.600579 -0.139420 1.689285 0.999725 65.869959 211.889228 0.345392 0.398794 -1.145898 -0.147972 0.000547 0.022158 0.149623 0.053439 -0.079568 -0.026478 -0.049238 0.141074 -0.105156 -0.009544 0.114700 32.873482 38.206554 2.903974 9.311433 29.515326 4.405884 30.898568 4.976873 6 Mn 10.358158 16.708139 23.454151 0.712456 232.025169 0.52459965E+04 0.21503545E+06 28.921634 22.500971 0.522414 1.877734 0.998478 63.696867 194.458999 0.412875 0.361914 -1.178207 0.037112 0.032163 -0.197185 0.203209 -0.055862 -0.180061 -0.063835 0.049165 0.494703 -0.217084 -0.050430 0.267514 37.624472 47.982514 12.133369 4.092951 40.432891 2.444502 24.458011 4.703336 7 Mn 2.783133 9.512034 10.206817 0.770227 229.553069 0.71633306E+04 0.31853622E+06 30.310273 27.600537 -0.139444 1.689283 0.999725 65.869422 211.887396 0.345391 0.398796 -1.145896 0.148006 -0.000548 0.022158 0.149657 0.053434 0.079569 0.026477 -0.049178 0.141020 -0.105131 -0.009563 0.114694 32.873431 38.206548 2.903962 -9.311465 29.515254 -4.405899 30.898492 4.976737 8 Mn -0.816181 9.104707 9.982651 0.712461 232.025645 0.52460082E+04 0.21503604E+06 28.921677 22.501001 0.522410 1.877732 0.998478 63.696898 194.459143 0.412874 0.361914 -1.178207 -0.037111 -0.032164 -0.197181 0.203204 -0.055863 0.180057 0.063835 0.049166 0.494691 -0.217081 -0.050427 0.267508 37.624550 47.982624 12.133453 -4.092950 40.432990 -2.444514 24.458037 4.703345 9 Mn 0.000000 0.000000 0.000000 0.643028 187.165961 0.37526045E+04 0.14324267E+06 27.385384 20.715708 0.750340 1.918892 0.997529 66.670893 204.605077 0.374170 0.428843 -1.115237 -0.000000 -0.000000 0.000000 0.000000 0.012742 0.042089 0.009121 0.142971 0.007993 -0.074393 -0.017410 0.091802 39.550659 31.837593 0.610638 -11.345301 36.091629 -2.841864 50.722753 4.590615 10 Mn -2.620907 8.604282 13.471500 0.643031 187.165548 0.37525925E+04 0.14324211E+06 27.385362 20.715687 0.750339 1.918892 0.997529 66.670729 204.604553 0.374169 0.428843 -1.115237 -0.000000 -0.000000 -0.000000 0.000000 0.012740 -0.042089 -0.009121 0.142960 0.008003 -0.074389 -0.017408 0.091797 39.550646 31.837543 0.610633 11.345294 36.091634 2.841865 50.722761 4.590592 11 H 5.480452 2.737883 20.533260 0.110869 1.298894 0.10819680E+02 0.11388668E+03 1.925822 1.886453 -1.201111 2.291795 0.994238 3.792812 10.788917 0.471779 1.233414 -0.719641 -0.004180 0.024282 0.007159 0.025658 -0.000408 0.000658 0.005127 -0.012321 -0.006284 -0.005593 -0.003887 0.009480 1.965801 1.714475 0.209286 -0.122181 2.274311 0.080691 1.908618 -0.000025 12 H 6.107204 1.263109 20.541343 0.113567 1.425551 0.12443947E+02 0.13565491E+03 2.071570 2.046709 -1.127181 2.330372 0.995199 3.784415 10.958023 0.445086 1.262366 -0.715425 0.014089 -0.019051 0.006099 0.024468 -0.004499 0.001786 -0.001298 0.001264 -0.010173 -0.003903 -0.002814 0.006717 2.088293 2.240113 -0.299437 0.138291 1.986042 -0.212856 2.038725 0.000107 13 H 4.449570 2.739603 17.046836 0.114932 1.428001 0.12501809E+02 0.13609963E+03 2.052516 2.034445 -1.161667 2.314517 0.995152 3.759443 10.788896 0.453181 1.241510 -0.720228 -0.000117 -0.005213 -0.024635 0.025181 -0.000100 -0.001978 0.001212 -0.000724 0.024072 -0.004690 -0.003763 0.008454 2.056736 1.957921 -0.035835 0.005596 1.735199 -0.098820 2.477088 -0.000002 14 H 4.448656 3.656820 18.358960 0.112566 1.342981 0.11441704E+02 0.12220848E+03 1.981667 1.952977 -1.172067 2.306051 0.995215 3.791942 10.888766 0.458734 1.250071 -0.716765 -0.000082 0.020683 0.013372 0.024630 -0.001288 0.000546 0.004521 -0.013212 -0.002816 -0.006494 -0.002675 0.009169 2.009214 1.981922 0.092783 0.047180 2.400980 0.183312 1.644741 0.000000 15 H 2.938461 0.712435 16.922898 0.109428 1.301133 0.10814051E+02 0.11382332E+03 1.924838 1.883209 -1.223489 2.279332 0.994131 3.819538 10.868080 0.473177 1.229815 -0.720100 0.004613 0.002001 -0.023417 0.023950 0.000021 -0.001092 -0.000783 0.002882 0.023706 -0.005439 -0.002622 0.008060 1.962889 1.598851 -0.162555 0.045624 1.970920 0.030883 2.318896 -0.000004 16 H 2.019774 0.328684 18.175748 0.122859 1.340568 0.11642523E+02 0.12401578E+03 1.948892 1.951377 -0.936781 2.426736 0.997671 3.534920 9.905550 0.468824 1.226497 -0.725293 -0.022019 -0.009400 0.011761 0.026675 0.004467 -0.003886 -0.001892 0.009128 -0.009947 -0.005018 -0.004479 0.009497 1.942984 2.156328 0.184246 -0.121513 1.972448 -0.065450 1.700175 0.000011 17 H -0.623995 16.470317 20.382379 0.114732 1.336247 0.11438733E+02 0.12239095E+03 1.997553 1.971980 -1.029700 2.377052 0.996022 3.756157 10.859709 0.449031 1.274848 -0.711962 0.021480 -0.011579 0.005586 0.025033 -0.005208 0.003595 -0.002579 0.004403 -0.006616 -0.004592 -0.003980 0.008571 2.038849 1.959289 -0.320965 0.190476 2.290131 -0.133667 1.867126 -0.000001 18 H -2.210123 16.649286 20.261136 0.116165 1.228132 0.10215030E+02 0.10701577E+03 1.927977 1.891678 -1.206931 2.296119 0.993824 3.849944 11.275687 0.445053 1.313669 -0.701582 -0.026379 -0.007002 0.003416 0.027505 0.004939 -0.001836 -0.001735 0.010827 -0.015375 -0.006132 -0.004116 0.010248 1.980388 1.980146 0.205266 -0.291614 2.042464 0.015082 1.918552 -0.000006 19 H 5.466097 0.459469 17.098028 0.110698 1.369023 0.11569349E+02 0.12348452E+03 1.980196 1.941364 -1.158029 2.312640 0.994451 3.767411 10.692248 0.469749 1.221620 -0.723416 -0.004183 0.003436 -0.024530 0.025120 0.000093 -0.000483 -0.000920 -0.000127 0.025460 -0.004356 -0.004216 0.008572 2.004026 1.820653 0.158066 -0.095005 1.847081 0.097870 2.344343 -0.000001 20 H 0.866329 17.091546 18.447872 0.112695 1.389586 0.11866306E+02 0.12713942E+03 1.989729 1.960809 -1.007686 2.383078 0.996517 3.689844 10.406441 0.470495 1.215029 -0.726216 0.015093 -0.013075 0.015048 0.025003 -0.004967 0.003325 -0.003492 0.000541 -0.004874 -0.004318 -0.003841 0.008158 2.008042 2.209852 -0.246667 0.127648 2.108752 -0.163929 1.705524 0.000004 21 H 2.976073 3.045916 20.323105 0.113222 1.243694 0.10399464E+02 0.10939191E+03 1.941754 1.907702 -1.166834 2.312864 0.994055 3.856014 11.301417 0.443701 1.312324 -0.702047 0.007359 0.024135 0.005819 0.025894 0.003552 0.001453 0.003114 -0.008051 -0.008976 -0.004233 -0.003706 0.007939 1.997060 1.743017 -0.208594 0.015957 2.429920 0.197147 1.818243 -0.000005 22 H 2.018416 1.767320 20.236887 0.119373 1.247996 0.10508034E+02 0.11072518E+03 1.945730 1.918259 -1.155806 2.323923 0.993975 3.792424 11.093159 0.442646 1.313180 -0.702543 -0.022467 -0.013249 0.003263 0.026286 0.005141 -0.000560 -0.000972 0.008729 -0.015444 -0.005516 -0.003860 0.009375 1.989600 2.136481 0.046528 -0.225619 1.881318 -0.222695 1.951001 0.000014 23 H 2.022206 0.332125 22.079788 0.108000 1.172366 0.93988703E+01 0.96496426E+02 1.869286 1.818711 -1.165620 2.321171 0.995169 3.748142 10.889180 0.452051 1.319723 -0.700343 -0.027594 -0.011866 -0.019878 0.036019 0.010045 0.004900 0.001727 0.020203 0.024577 -0.018345 0.003893 0.014452 1.899448 1.841603 0.159527 0.145084 1.665366 0.087900 2.191374 0.000300 24 H 1.759136 0.110135 24.351083 0.095319 1.043669 0.75424876E+01 0.74847281E+02 1.845062 1.710522 -1.560033 2.119074 0.990454 4.306815 13.174247 0.424298 1.454702 -0.669302 -0.028399 -0.017259 0.009448 0.034549 0.007580 0.002091 -0.001119 0.003046 0.016613 -0.010796 0.004399 0.006397 1.964070 2.178130 0.399778 -0.461213 1.852981 -0.235076 1.861098 -0.000229 25 H 5.364525 1.867129 24.919581 0.107931 1.561112 0.12214721E+02 0.13185021E+03 2.157282 1.997783 -1.221689 2.292311 0.995548 3.669834 10.395682 0.463089 1.225305 -0.724537 0.029557 0.015636 0.018934 0.038426 0.015785 -0.002708 0.003630 0.020167 -0.018913 -0.017394 -0.004503 0.021897 2.213871 2.322622 0.314643 0.517354 1.742291 0.209775 2.576701 0.000061 26 H 5.622918 2.070190 22.642897 0.108360 1.220086 0.90572503E+01 0.90148976E+02 1.766530 1.667661 -1.023191 2.378101 0.998019 3.401741 9.063008 0.534430 1.151465 -0.740577 0.031063 0.017844 -0.009002 0.036937 0.016234 0.002414 0.000742 0.021919 0.008527 -0.021018 0.002460 0.018557 1.814227 1.976684 0.315691 -0.359913 1.489924 -0.183376 1.976074 0.000048 27 H 7.727450 1.080698 17.251603 0.112702 1.181869 0.86920887E+01 0.85354035E+02 1.708115 1.617089 -1.003266 2.393330 0.998285 3.314228 8.678801 0.552881 1.128171 -0.746768 -0.001599 -0.035349 -0.013896 0.038016 -0.001080 -0.009479 0.012906 -0.009140 -0.030233 -0.019764 0.002028 0.017736 1.745968 1.685532 0.293418 -0.082265 2.154470 0.205139 1.397901 0.000007 28 H 9.717725 2.214742 16.815126 0.118435 1.342574 0.10033983E+02 0.10247789E+03 1.907017 1.777331 -0.962895 2.424940 0.997892 3.353388 9.055034 0.507990 1.180577 -0.735845 0.029343 -0.021416 -0.022007 0.042473 -0.000369 -0.014910 0.012034 -0.011279 -0.018306 -0.022032 0.003082 0.018950 1.960554 2.338194 -0.182590 -0.510407 1.753888 0.217395 1.789579 -0.000000 29 H 8.317508 5.451673 18.790048 0.099418 1.504531 0.11715684E+02 0.12532540E+03 2.103689 1.953028 -1.214059 2.284413 0.996085 3.737034 10.586216 0.468980 1.220901 -0.724184 0.002870 0.031112 0.023213 0.038923 0.001561 -0.009408 0.017162 0.003231 -0.020461 -0.022782 0.005585 0.017197 2.162036 2.030113 0.421488 -0.100949 2.762636 0.216207 1.693359 0.003352 30 H 6.358225 4.307304 19.245385 0.109805 1.177591 0.87436352E+01 0.86481548E+02 1.745962 1.654957 -0.992755 2.399402 0.998188 3.368695 9.020629 0.527184 1.174661 -0.735041 -0.024761 0.019556 0.022429 0.038712 -0.000503 -0.010148 0.013821 -0.004819 -0.029510 -0.020825 0.003530 0.017295 1.812042 2.223570 -0.024511 -0.424751 1.625603 0.095921 1.586955 -0.000086 31 H 1.140257 3.753188 19.552535 0.103739 1.097502 0.78183349E+01 0.76781828E+02 1.782008 1.647087 -1.286158 2.254909 0.993759 3.802001 10.859974 0.479305 1.301217 -0.701690 -0.003701 -0.002816 0.034121 0.034437 -0.009777 -0.004691 0.001605 0.001651 0.028983 -0.014812 0.002276 0.012536 1.885747 1.527458 -0.282538 0.162631 1.605118 -0.129534 2.524664 -0.000004 32 H -0.313300 5.296796 18.620307 0.112501 1.305839 0.99049091E+01 0.10268618E+03 1.985503 1.848902 -1.166507 2.321336 0.995674 3.726695 10.760229 0.456495 1.294222 -0.706150 -0.019762 0.020817 0.023883 0.037340 -0.005157 -0.005674 0.004318 -0.012672 0.039803 -0.015377 -0.000813 0.016190 2.070125 1.944703 -0.506556 -0.081106 2.166532 0.294591 2.099139 -0.000055 33 H 0.749332 4.059500 14.961448 0.115133 1.347752 0.10042404E+02 0.10247523E+03 1.897212 1.765384 -1.009472 2.400028 0.997373 3.391319 9.121424 0.515766 1.163783 -0.739279 -0.002394 0.001290 -0.039723 0.039816 -0.010428 -0.003292 0.005943 0.006025 0.044542 -0.018520 0.000773 0.017748 1.963509 1.621511 -0.186543 0.276070 1.617678 -0.156222 2.651339 0.000012 34 H 2.323698 2.644956 15.880204 0.108335 1.226333 0.91553084E+01 0.91092128E+02 1.755413 1.664190 -0.987193 2.398655 0.998076 3.352926 8.842731 0.542668 1.134394 -0.745620 0.018544 -0.018824 -0.024441 0.035994 -0.013566 -0.002314 0.003665 0.003326 0.042757 -0.020837 0.004733 0.016103 1.798904 1.823945 -0.478440 -0.132840 1.834337 0.165485 1.738430 -0.000005 35 H -1.676577 14.663417 19.654918 0.105187 1.090589 0.79180300E+01 0.77866355E+02 1.761506 1.648693 -1.295569 2.252746 0.993584 3.773073 10.720985 0.483815 1.287342 -0.704850 -0.001501 0.001239 0.035699 0.035752 0.005853 -0.002240 -0.002113 -0.014286 0.032837 -0.014785 0.002846 0.011939 1.851714 1.272346 0.037283 0.009852 1.918773 0.204075 2.364023 -0.000004 36 H -2.155674 12.562252 18.781965 0.112096 1.264624 0.94460814E+01 0.97233933E+02 1.969238 1.822789 -1.277319 2.270636 0.993438 3.835259 11.206119 0.451115 1.319024 -0.699491 -0.008792 -0.027079 0.024712 0.037700 -0.002125 -0.006342 -0.005597 -0.016133 0.035106 -0.016043 0.000895 0.015148 2.063692 1.508987 0.097346 0.057295 2.454452 -0.353927 2.227638 -0.000027 37 H -1.604483 14.043909 15.053054 0.117072 1.295588 0.95827817E+01 0.96664551E+02 1.846867 1.723208 -0.998620 2.407166 0.997527 3.355017 8.977396 0.522535 1.162025 -0.739421 0.001337 -0.003571 -0.041090 0.041267 0.007300 -0.003448 -0.005856 -0.014193 0.045629 -0.017812 -0.000335 0.018147 1.912843 1.409153 0.050918 0.017681 1.758520 0.316074 2.570855 -0.000005 38 H -1.076445 16.115820 15.939479 0.112249 1.208641 0.89796825E+01 0.88874128E+02 1.734945 1.645571 -0.987667 2.401516 0.998091 3.323617 8.729802 0.547253 1.130846 -0.746532 0.009413 0.024403 -0.024987 0.036172 0.007250 -0.005085 -0.003004 -0.022504 0.042101 -0.020877 0.004533 0.016344 1.774499 1.407055 0.215714 -0.100163 2.199399 -0.187752 1.717042 -0.000005 39 H 9.303340 5.866399 7.061760 0.110870 1.298884 0.10819579E+02 0.11388541E+03 1.925816 1.886447 -1.201102 2.291800 0.994238 3.792806 10.788905 0.471778 1.233418 -0.719640 0.004180 -0.024282 0.007159 0.025658 -0.000408 -0.000658 -0.005128 -0.012321 -0.006285 -0.005593 -0.003887 0.009481 1.965795 1.714467 0.209283 0.122180 2.274307 -0.080689 1.908612 -0.000028 40 H 8.676589 7.341173 7.069843 0.113561 1.425604 0.12444616E+02 0.13566475E+03 2.071672 2.046806 -1.127192 2.330369 0.995199 3.784505 10.958577 0.445059 1.262418 -0.715414 -0.014089 0.019051 0.006100 0.024468 -0.004498 -0.001784 0.001298 0.001262 -0.010172 -0.003902 -0.002813 0.006715 2.088398 2.240230 -0.299458 -0.138301 1.986134 0.212875 2.038830 0.000100 41 H 10.334223 5.864679 3.575336 0.114926 1.428065 0.12502594E+02 0.13611096E+03 2.052628 2.034552 -1.161662 2.314519 0.995152 3.759508 10.789363 0.453152 1.241563 -0.720217 0.000117 0.005213 -0.024635 0.025181 -0.000101 0.001978 -0.001214 -0.000723 0.024071 -0.004689 -0.003764 0.008453 2.056849 1.958027 -0.035838 -0.005597 1.735283 0.098831 2.477238 0.000003 42 H 10.335136 4.947462 4.887460 0.112563 1.342985 0.11441788E+02 0.12221003E+03 1.981704 1.953012 -1.172053 2.306060 0.995216 3.791962 10.888977 0.458718 1.250107 -0.716757 0.000082 -0.020684 0.013371 0.024630 -0.001288 -0.000546 -0.004522 -0.013212 -0.002817 -0.006494 -0.002676 0.009170 2.009253 1.981959 0.092787 -0.047182 2.401032 -0.183321 1.644769 -0.000000 43 H 11.845332 7.891847 3.451398 0.109428 1.301136 0.10814090E+02 0.11382383E+03 1.924841 1.883212 -1.223490 2.279331 0.994131 3.819544 10.868100 0.473177 1.229814 -0.720100 -0.004613 -0.002001 -0.023416 0.023950 0.000021 0.001092 0.000783 0.002882 0.023706 -0.005439 -0.002622 0.008061 1.962892 1.598853 -0.162554 -0.045623 1.970923 -0.030883 2.318900 -0.000002 44 H 12.764019 8.275598 4.704248 0.122857 1.340602 0.11642931E+02 0.12402139E+03 1.948940 1.951423 -0.936790 2.426731 0.997671 3.534956 9.905748 0.468813 1.226512 -0.725290 0.022019 0.009399 0.011761 0.026674 0.004467 0.003887 0.001892 0.009127 -0.009946 -0.005018 -0.004479 0.009496 1.943032 2.156384 0.184252 0.121517 1.972499 0.065452 1.700212 0.000014 45 H 10.165972 9.342529 6.910879 0.114731 1.336236 0.11438631E+02 0.12238975E+03 1.997555 1.971983 -1.029693 2.377057 0.996022 3.756154 10.859748 0.449026 1.274863 -0.711959 -0.021480 0.011579 0.005587 0.025034 -0.005208 -0.003595 0.002579 0.004403 -0.006616 -0.004592 -0.003979 0.008571 2.038850 1.959291 -0.320966 -0.190476 2.290133 0.133667 1.867127 -0.000005 46 H 11.752101 9.163560 6.789636 0.116164 1.228135 0.10215062E+02 0.10701619E+03 1.927980 1.891681 -1.206932 2.296117 0.993824 3.849951 11.275714 0.445053 1.313669 -0.701582 0.026378 0.007002 0.003416 0.027505 0.004939 0.001836 0.001735 0.010826 -0.015375 -0.006132 -0.004116 0.010248 1.980391 1.980149 0.205267 0.291615 2.042468 -0.015082 1.918555 -0.000009 47 H 9.317695 8.144813 3.626528 0.110700 1.369011 0.11569213E+02 0.12348263E+03 1.980178 1.941347 -1.158026 2.312641 0.994451 3.767396 10.692164 0.469754 1.221614 -0.723417 0.004183 -0.003436 -0.024530 0.025120 0.000093 0.000483 0.000920 -0.000127 0.025461 -0.004356 -0.004216 0.008572 2.004007 1.820637 0.158062 0.095004 1.847065 -0.097868 2.344319 0.000001 48 H 8.675648 8.721300 4.976372 0.112696 1.389581 0.11866268E+02 0.12713904E+03 1.989734 1.960814 -1.007680 2.383082 0.996517 3.689841 10.406467 0.470491 1.215038 -0.726214 -0.015093 0.013075 0.015048 0.025004 -0.004967 -0.003325 0.003492 0.000541 -0.004874 -0.004318 -0.003840 0.008158 2.008047 2.209857 -0.246667 -0.127647 2.108757 0.163929 1.705527 0.000003 49 H 11.807720 5.558366 6.851605 0.113224 1.243689 0.10399414E+02 0.10939124E+03 1.941749 1.907697 -1.166831 2.312866 0.994055 3.856008 11.301393 0.443702 1.312324 -0.702048 -0.007359 -0.024135 0.005819 0.025894 0.003552 -0.001453 -0.003115 -0.008052 -0.008976 -0.004234 -0.003706 0.007940 1.997054 1.743013 -0.208593 -0.015957 2.429913 -0.197146 1.818238 -0.000008 50 H 12.765376 6.836962 6.765387 0.119373 1.248001 0.10508096E+02 0.11072600E+03 1.945736 1.918265 -1.155813 2.323919 0.993975 3.792437 11.093212 0.442645 1.313181 -0.702542 0.022467 0.013249 0.003263 0.026286 0.005141 0.000560 0.000972 0.008729 -0.015443 -0.005516 -0.003860 0.009375 1.989607 2.136488 0.046528 0.225621 1.881324 0.222696 1.951008 0.000011 51 H 12.761586 8.272157 8.608289 0.107999 1.172371 0.93989239E+01 0.96497124E+02 1.869292 1.818716 -1.165625 2.321168 0.995169 3.748156 10.889233 0.452050 1.319723 -0.700343 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1.667722 -1.023193 2.378100 0.998019 3.401798 9.063332 0.534407 1.151499 -0.740569 -0.031063 -0.017844 -0.009002 0.036937 0.016235 -0.002414 -0.000742 0.021917 0.008528 -0.021018 0.002461 0.018558 1.814302 1.976768 0.315712 0.359938 1.489977 0.183388 1.976160 0.000038 55 H 7.056343 7.523584 3.780103 0.112704 1.181863 0.86920394E+01 0.85353453E+02 1.708111 1.617085 -1.003257 2.393335 0.998285 3.314222 8.678788 0.552880 1.128172 -0.746768 0.001599 0.035349 -0.013896 0.038016 -0.001080 0.009479 -0.012906 -0.009140 -0.030233 -0.019764 0.002028 0.017736 1.745964 1.685530 0.293417 0.082265 2.154463 -0.205137 1.397899 0.000013 56 H 5.066068 6.389540 3.343626 0.118437 1.342584 0.10034084E+02 0.10247929E+03 1.907036 1.777347 -0.962890 2.424943 0.997892 3.353397 9.055103 0.507984 1.180586 -0.735843 -0.029342 0.021416 -0.022007 0.042472 -0.000369 0.014910 -0.012034 -0.011279 -0.018306 -0.022032 0.003082 0.018950 1.960573 2.338220 -0.182591 0.510415 1.753904 -0.217398 1.789596 0.000019 57 H 6.466285 3.152609 5.318548 0.099417 1.504483 0.11715214E+02 0.12531911E+03 2.103648 1.952992 -1.214008 2.284440 0.996086 3.736960 10.585950 0.468983 1.220905 -0.724183 -0.002869 -0.031112 0.023211 0.038923 0.001561 0.009407 -0.017160 0.003228 -0.020463 -0.022780 0.005584 0.017195 2.161992 2.030071 0.421475 0.100945 2.762577 -0.216202 1.693329 0.003348 58 H 8.425568 4.296978 5.773885 0.109801 1.177605 0.87437798E+01 0.86483530E+02 1.745995 1.654986 -0.992751 2.399404 0.998188 3.368717 9.020783 0.527171 1.174683 -0.735036 0.024761 -0.019557 0.022429 0.038712 -0.000503 0.010149 -0.013821 -0.004818 -0.029510 -0.020825 0.003530 0.017296 1.812078 2.223618 -0.024512 0.424764 1.625632 -0.095924 1.586983 -0.000089 59 H 13.643536 4.851094 6.081035 0.103738 1.097505 0.78183693E+01 0.76782248E+02 1.782012 1.647090 -1.286161 2.254907 0.993759 3.802009 10.860002 0.479305 1.301217 -0.701690 0.003700 0.002816 0.034121 0.034437 -0.009777 0.004691 -0.001605 0.001651 0.028983 -0.014812 0.002276 0.012536 1.885751 1.527461 -0.282539 -0.162632 1.605121 0.129535 2.524670 -0.000005 60 H 15.097092 3.307486 5.148807 0.112501 1.305845 0.99049632E+01 0.10268685E+03 1.985506 1.848905 -1.166512 2.321334 0.995674 3.726703 10.760248 0.456496 1.294218 -0.706151 0.019762 -0.020817 0.023883 0.037340 -0.005157 0.005674 -0.004318 -0.012672 0.039803 -0.015377 -0.000813 0.016190 2.070128 1.944705 -0.506557 0.081106 2.166536 -0.294592 2.099143 -0.000055 61 H 14.034460 4.544782 1.489948 0.115136 1.347745 0.10042343E+02 0.10247451E+03 1.897211 1.765383 -1.009461 2.400034 0.997373 3.391306 9.121403 0.515764 1.163789 -0.739278 0.002394 -0.001291 -0.039723 0.039816 -0.010428 0.003292 -0.005943 0.006024 0.044541 -0.018520 0.000773 0.017748 1.963507 1.621510 -0.186543 -0.276068 1.617677 0.156222 2.651335 0.000023 62 H 12.460094 5.959326 2.408704 0.108339 1.226319 0.91551845E+01 0.91090599E+02 1.755401 1.664179 -0.987179 2.398662 0.998076 3.352907 8.842670 0.542669 1.134395 -0.745620 -0.018544 0.018824 -0.024441 0.035994 -0.013567 0.002314 -0.003665 0.003326 0.042757 -0.020837 0.004733 0.016104 1.798891 1.823932 -0.478434 0.132837 1.834323 -0.165482 1.738417 0.000003 63 H 11.218555 11.149429 6.183418 0.105188 1.090588 0.79180192E+01 0.77866211E+02 1.761503 1.648691 -1.295568 2.252746 0.993584 3.773069 10.720966 0.483816 1.287340 -0.704850 0.001500 -0.001239 0.035699 0.035752 0.005853 0.002240 0.002113 -0.014286 0.032837 -0.014785 0.002846 0.011939 1.851711 1.272344 0.037282 -0.009851 1.918770 -0.204075 2.364018 -0.000006 64 H 11.697651 13.250594 5.310465 0.112097 1.264628 0.94461188E+01 0.97234396E+02 1.969240 1.822791 -1.277324 2.270634 0.993438 3.835266 11.206137 0.451116 1.319021 -0.699491 0.008791 0.027079 0.024712 0.037700 -0.002125 0.006342 0.005597 -0.016133 0.035106 -0.016043 0.000896 0.015148 2.063694 1.508988 0.097345 -0.057295 2.454455 0.353928 2.227640 -0.000027 65 H 11.146461 11.768937 1.581554 0.117072 1.295585 0.95827497E+01 0.96664131E+02 1.846862 1.723205 -0.998619 2.407168 0.997527 3.355012 8.977373 0.522536 1.162023 -0.739421 -0.001338 0.003571 -0.041090 0.041267 0.007300 0.003448 0.005856 -0.014193 0.045629 -0.017812 -0.000335 0.018147 1.912838 1.409150 0.050918 -0.017681 1.758515 -0.316072 2.570848 0.000003 66 H 10.618422 9.697026 2.467979 0.112253 1.208618 0.89794607E+01 0.88871261E+02 1.734910 1.645541 -0.987660 2.401520 0.998091 3.323590 8.729659 0.547264 1.130833 -0.746535 -0.009413 -0.024403 -0.024987 0.036172 0.007250 0.005085 0.003004 -0.022504 0.042102 -0.020877 0.004532 0.016344 1.774462 1.407031 0.215707 0.100160 2.199347 0.187746 1.717008 0.000000 67 H 6.682433 14.470681 6.409740 0.110871 1.298878 0.10819514E+02 0.11388460E+03 1.925813 1.886445 -1.201094 2.291804 0.994238 3.792800 10.788899 0.471777 1.233422 -0.719639 0.004179 -0.024281 -0.007159 0.025658 -0.000408 0.000658 0.005128 -0.012321 -0.006285 -0.005593 -0.003888 0.009480 1.965793 1.714464 0.209282 -0.122181 2.274305 0.080688 1.908611 -0.000026 68 H 6.055681 15.945455 6.401657 0.113560 1.425597 0.12444547E+02 0.13566390E+03 2.071673 2.046806 -1.127189 2.330372 0.995199 3.784495 10.958567 0.445057 1.262425 -0.715412 -0.014090 0.019052 -0.006100 0.024468 -0.004498 0.001784 -0.001298 0.001262 -0.010172 -0.003902 -0.002813 0.006715 2.088399 2.240230 -0.299459 0.138300 1.986135 -0.212874 2.038832 0.000103 69 H 7.713315 14.468961 9.896164 0.114928 1.428030 0.12502161E+02 0.13610469E+03 2.052566 2.034493 -1.161663 2.314519 0.995152 3.759473 10.789105 0.453168 1.241534 -0.720223 0.000117 0.005213 0.024635 0.025181 -0.000101 -0.001978 0.001213 -0.000723 0.024073 -0.004690 -0.003764 0.008454 2.056786 1.957968 -0.035836 0.005596 1.735236 -0.098824 2.477156 -0.000005 70 H 7.714229 13.551744 8.584040 0.112563 1.342986 0.11441797E+02 0.12221005E+03 1.981698 1.953006 -1.172059 2.306056 0.995215 3.791963 10.888948 0.458722 1.250098 -0.716759 0.000082 -0.020684 -0.013371 0.024630 -0.001288 0.000546 0.004522 -0.013212 -0.002816 -0.006494 -0.002676 0.009169 2.009246 1.981954 0.092786 0.047181 2.401022 0.183318 1.644764 -0.000002 71 H 9.224424 16.496129 10.020102 0.109428 1.301137 0.10814099E+02 0.11382395E+03 1.924842 1.883213 -1.223491 2.279330 0.994131 3.819545 10.868106 0.473176 1.229815 -0.720100 -0.004613 -0.002001 0.023417 0.023950 0.000021 -0.001092 -0.000783 0.002882 0.023706 -0.005439 -0.002622 0.008061 1.962893 1.598854 -0.162555 0.045624 1.970924 0.030884 2.318901 -0.000005 72 H 10.143111 16.879880 8.767252 0.122857 1.340586 0.11642730E+02 0.12401858E+03 1.948912 1.951396 -0.936794 2.426729 0.997671 3.534947 9.905660 0.468821 1.226499 -0.725293 0.022019 0.009399 -0.011761 0.026674 0.004467 -0.003887 -0.001892 0.009127 -0.009946 -0.005018 -0.004479 0.009497 1.943004 2.156351 0.184248 -0.121515 1.972470 -0.065451 1.700190 0.000010 73 H 12.786880 0.738247 6.560620 0.114731 1.336231 0.11438582E+02 0.12238911E+03 1.997551 1.971979 -1.029690 2.377059 0.996022 3.756148 10.859727 0.449026 1.274863 -0.711959 -0.021481 0.011579 -0.005587 0.025034 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1.812042 2.223570 -0.024510 0.424751 1.625602 -0.095920 1.586955 -0.000085 115 H -1.480651 12.357470 20.861965 0.103739 1.097503 0.78183446E+01 0.76781948E+02 1.782010 1.647088 -1.286159 2.254908 0.993759 3.802003 10.859982 0.479305 1.301217 -0.701690 -0.003701 -0.002816 -0.034121 0.034437 -0.009777 0.004691 -0.001605 0.001651 0.028983 -0.014812 0.002276 0.012536 1.885748 1.527459 -0.282538 -0.162631 1.605119 0.129534 2.524667 -0.000004 116 H -2.934207 13.901078 21.794193 0.112501 1.305839 0.99049066E+01 0.10268616E+03 1.985504 1.848903 -1.166509 2.321336 0.995674 3.726696 10.760235 0.456495 1.294222 -0.706150 -0.019762 0.020817 -0.023883 0.037340 -0.005157 0.005674 -0.004318 -0.012672 0.039803 -0.015377 -0.000813 0.016190 2.070125 1.944703 -0.506556 0.081106 2.166533 -0.294592 2.099141 -0.000054 117 H -1.871575 12.663782 25.453052 0.115132 1.347784 0.10042712E+02 0.10247936E+03 1.897263 1.765427 -1.009474 2.400027 0.997373 3.391340 9.121583 0.515752 1.163804 -0.739274 -0.002394 0.001290 0.039723 0.039816 -0.010428 0.003291 -0.005943 0.006024 0.044540 -0.018520 0.000773 0.017747 1.963563 1.621550 -0.186552 -0.276081 1.617717 0.156229 2.651424 0.000024 118 H -0.297209 11.249238 24.534296 0.108334 1.226344 0.91554192E+01 0.91093579E+02 1.755432 1.664207 -0.987193 2.398655 0.998076 3.352931 8.842784 0.542661 1.134404 -0.745618 0.018544 -0.018824 0.024441 0.035994 -0.013567 0.002314 -0.003665 0.003326 0.042756 -0.020837 0.004734 0.016103 1.798924 1.823966 -0.478449 0.132842 1.834357 -0.165488 1.738448 0.000006 119 H 0.944330 6.059135 20.759581 0.105187 1.090589 0.79180275E+01 0.77866327E+02 1.761506 1.648693 -1.295569 2.252746 0.993584 3.773073 10.720986 0.483815 1.287342 -0.704849 -0.001501 0.001239 -0.035699 0.035752 0.005853 0.002240 0.002113 -0.014286 0.032837 -0.014785 0.002846 0.011939 1.851714 1.272346 0.037283 -0.009851 1.918773 -0.204075 2.364022 -0.000005 120 H 0.465234 3.957970 21.632535 0.112096 1.264623 0.94460782E+01 0.97233879E+02 1.969236 1.822788 -1.277320 2.270636 0.993438 3.835259 11.206113 0.451116 1.319022 -0.699491 -0.008792 -0.027079 -0.024712 0.037700 -0.002125 0.006342 0.005597 -0.016133 0.035106 -0.016043 0.000895 0.015148 2.063690 1.508985 0.097345 -0.057295 2.454449 0.353927 2.227636 -0.000026 121 H 1.016424 5.439627 25.361446 0.117073 1.295588 0.95827730E+01 0.96664427E+02 1.846865 1.723207 -0.998620 2.407167 0.997527 3.355014 8.977382 0.522536 1.162023 -0.739421 0.001337 -0.003571 0.041090 0.041267 0.007300 0.003448 0.005856 -0.014193 0.045629 -0.017812 -0.000335 0.018147 1.912841 1.409152 0.050918 -0.017681 1.758518 -0.316073 2.570853 0.000005 122 H 1.544463 7.511538 24.475021 0.112251 1.208631 0.89795841E+01 0.88872838E+02 1.734928 1.645556 -0.987665 2.401517 0.998091 3.323604 8.729729 0.547259 1.130839 -0.746534 0.009413 0.024403 0.024987 0.036172 0.007250 0.005085 0.003004 -0.022504 0.042101 -0.020877 0.004533 0.016344 1.774481 1.407043 0.215711 0.100162 2.199374 0.187749 1.717026 0.000003 123 C 4.019877 1.247621 20.584452 0.155789 30.437756 0.38611752E+03 0.88590617E+04 9.287476 7.105138 -0.606350 1.846591 0.996685 26.046755 75.262263 0.544479 0.490294 -1.016239 0.001160 -0.001053 -0.050134 0.050158 0.006044 -0.000990 -0.000131 0.010783 -0.007664 -0.006841 -0.002612 0.009453 12.561816 9.325043 0.003356 -2.335643 9.910196 -1.037939 18.450207 0.000026 124 C 5.381111 1.824108 20.166836 -0.310456 29.633718 0.48175387E+03 0.11719961E+05 8.464610 7.288933 -0.403594 1.839589 0.997150 32.117105 96.576168 0.608795 0.413556 -1.056988 -0.053242 -0.022437 -0.045238 0.073380 -0.006713 0.011064 0.007475 -0.019543 0.002966 -0.020226 0.006545 0.013682 10.193945 10.641976 2.052832 -3.148227 7.881607 -1.794685 12.058252 0.000104 125 C 5.510893 1.872292 18.631085 0.152144 32.057157 0.40544266E+03 0.94095623E+04 9.470098 7.142848 -0.630803 1.838463 0.996537 26.165886 75.851588 0.559270 0.471894 -1.026785 -0.047127 -0.021732 0.014461 0.053873 0.000766 -0.003278 0.003968 -0.004323 -0.011544 -0.007104 0.001315 0.005789 13.295346 18.039684 5.249496 -2.634805 12.391594 -1.570681 9.454760 0.000041 126 C 4.366740 2.725837 18.032950 -0.307805 28.458490 0.47766820E+03 0.11595373E+05 8.208496 7.251072 -0.357644 1.854672 0.996915 32.055242 96.272699 0.611277 0.412771 -1.057533 -0.013390 -0.061590 0.042076 0.075782 0.000556 0.003526 0.002484 -0.027015 0.026987 -0.018460 0.006686 0.011774 9.540798 13.575936 -0.449670 0.462804 8.110643 -1.011579 6.935814 0.000128 127 C 2.978854 2.168279 18.420929 0.149179 31.665176 0.40103636E+03 0.92730520E+04 9.372603 7.109844 -0.595439 1.849547 0.996680 26.060882 75.173278 0.560402 0.472680 -1.027338 0.036265 -0.028069 0.017136 0.048955 -0.000063 -0.002321 0.001561 0.001180 0.023727 -0.004786 -0.003764 0.008550 13.087653 14.059787 -5.636510 2.721004 14.753955 -2.967765 10.449218 0.000052 128 C 2.892160 0.715876 17.911706 -0.306015 28.998452 0.47318889E+03 0.11447551E+05 8.324679 7.219791 -0.371877 1.853191 0.996862 31.786397 94.975414 0.612889 0.413091 -1.058443 0.049303 0.024701 0.046763 0.072303 0.009638 0.000651 -0.001853 0.023996 0.025759 -0.019819 0.008722 0.011096 10.184790 8.127822 -2.755226 0.778610 15.080502 0.252950 7.346045 0.000043 129 C -1.221314 17.048524 18.472121 0.156842 31.356609 0.39960963E+03 0.92368797E+04 9.374188 7.132879 -0.614132 1.843191 0.996669 26.091539 75.383197 0.554998 0.477447 -1.024204 0.002917 0.047631 0.016902 0.050625 0.006207 -0.000347 -0.002037 0.000227 0.022095 -0.009976 0.002013 0.007963 13.176240 8.924940 1.260180 0.247473 20.335004 3.536065 10.268775 0.000010 130 C -1.338785 17.039920 20.002483 -0.313467 29.954580 0.48659560E+03 0.11867548E+05 8.513426 7.322609 -0.409186 1.839114 0.997108 32.121091 96.714115 0.607741 0.413233 -1.057180 0.007083 0.057082 -0.039367 0.069701 0.001034 0.001642 -0.009359 0.006983 -0.052066 -0.020843 0.008520 0.012324 10.247162 6.409790 -0.025115 -0.664044 12.380454 2.362221 11.951241 0.000054 131 C 5.379786 0.445702 18.084142 -0.308768 29.362258 0.47453703E+03 0.11494933E+05 8.395533 7.232363 -0.384891 1.847298 0.996994 31.945949 95.692828 0.611714 0.413353 -1.057667 -0.052035 0.035114 0.038928 0.073865 -0.012109 0.000200 -0.002711 0.015430 0.039943 -0.021167 0.007345 0.013821 10.017264 10.487958 3.222323 -0.608632 12.542367 0.775163 7.021467 0.000048 132 C 2.899714 2.125258 19.967457 -0.310671 30.146709 0.49590152E+03 0.12140459E+05 8.546607 7.394502 -0.383488 1.849186 0.996869 32.041164 96.358974 0.605080 0.413479 -1.058020 0.049147 -0.034218 -0.042809 0.073613 0.002649 -0.003372 0.005210 0.001274 -0.051960 -0.018870 0.007471 0.011400 10.272857 8.810246 -2.763050 1.019708 9.746421 -2.338281 12.261905 0.000069 133 C 3.860507 1.199437 22.095954 0.073707 38.255073 0.43005036E+03 0.10039242E+05 10.087062 6.982518 -0.204659 1.952723 0.998655 26.565585 75.028190 0.617147 0.425144 -1.063316 -0.002129 0.001481 0.002886 0.003880 -0.017569 -0.004226 -0.003707 -0.033517 0.012582 -0.027286 0.004930 0.022356 14.104007 9.426671 1.884385 -3.134665 6.438495 -1.362115 26.446854 0.001201 134 C 2.712114 0.638438 22.656369 -0.133707 35.852995 0.44643541E+03 0.10630246E+05 9.657975 7.133289 0.001115 1.977668 0.998922 29.949974 88.398186 0.601824 0.427417 -1.050849 0.005944 0.003888 0.025284 0.026262 -0.002930 0.015294 0.009954 -0.006655 -0.024946 -0.022865 0.007913 0.014952 12.545241 9.442296 1.998552 -4.633454 6.605846 -2.190502 21.587582 -0.000082 135 C 2.544647 0.519699 24.008907 -0.103731 36.938179 0.47577253E+03 0.11556676E+05 10.052868 7.524116 -0.356886 1.864973 0.997258 30.525610 92.196666 0.565106 0.446214 -1.035449 0.014507 0.010010 -0.021780 0.028019 -0.005418 -0.009352 -0.005843 -0.004694 -0.092793 -0.033739 0.012368 0.021371 12.728310 10.177390 2.306800 -2.301304 7.161499 -1.076946 20.846040 0.000945 136 C 3.524841 0.992934 24.900721 0.021176 41.187827 0.44039817E+03 0.10372264E+05 10.573675 7.088315 -0.088863 1.982080 0.999127 27.368270 78.380393 0.607864 0.427830 -1.058556 -0.000435 0.004692 -0.015680 0.016373 0.002647 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0.998683 25.506695 74.133286 0.587458 0.462966 -1.026144 -0.012386 -0.004494 0.018701 0.022876 -0.003049 -0.005561 0.006516 -0.075039 -0.043201 -0.032081 -0.013523 0.045604 15.160229 9.224985 0.963325 -2.277592 5.786631 -1.534864 30.469071 0.008584 140 C 6.819790 2.552030 18.272743 0.076436 40.607660 0.42821818E+03 0.99862521E+04 10.511639 6.961733 -0.284200 1.926568 0.998351 26.609188 75.123847 0.618825 0.424425 -1.063719 -0.002761 0.008687 0.004506 0.010168 0.009401 0.016675 -0.012422 0.015225 0.021910 -0.026588 0.003885 0.022703 15.951798 26.406553 8.764817 -6.596027 13.239052 -1.362463 8.209790 0.001374 141 C 7.836394 1.968660 17.572225 -0.142933 38.105476 0.42870584E+03 0.10044855E+05 9.895442 6.901119 0.174320 2.023839 0.999782 29.496961 84.689444 0.627496 0.416592 -1.063962 0.032162 0.020613 -0.002525 0.038284 0.002662 -0.001528 0.020729 -0.036701 -0.042114 -0.023433 -0.010906 0.034339 13.379003 21.210784 6.206141 -5.269150 11.570566 -0.445759 7.355658 0.000045 142 C 9.034426 2.646677 17.310877 -0.108438 37.680179 0.42296219E+03 0.99102635E+04 9.910994 6.917970 -0.015642 1.968436 0.999510 29.449226 85.488389 0.616078 0.424314 -1.055524 -0.025446 -0.012367 0.020823 0.035129 -0.019047 -0.019110 0.020040 0.004839 0.017115 -0.022701 -0.016459 0.039160 13.168711 19.148924 7.096848 -3.938376 13.371502 -0.147358 6.985707 0.001276 143 C 9.232022 3.923553 17.760826 0.022203 45.981851 0.43353056E+03 0.10156189E+05 11.330942 6.988225 -0.192115 1.942423 0.999110 27.399953 77.903515 0.618942 0.422421 -1.063422 -0.005805 -0.018434 0.025128 0.031700 0.013280 -0.008727 -0.008332 0.029481 -0.019204 -0.018904 -0.007924 0.026828 17.921173 28.917170 12.023431 -5.711866 16.810206 -1.395362 8.036142 0.000887 144 C 8.204390 4.560269 18.482898 -0.156045 40.790717 0.45816264E+03 0.10962981E+05 10.405315 7.145266 0.030007 1.960048 0.999782 30.945423 91.085365 0.612560 0.417877 -1.058479 0.002109 -0.034733 0.025482 0.043129 0.003713 0.002852 0.047906 -0.025604 -0.008085 -0.042915 -0.011784 0.054699 14.470972 22.883507 7.520229 -5.630794 12.846978 -1.059991 7.682430 0.005097 145 C 7.038211 3.880531 18.741551 -0.140466 40.321327 0.45801415E+03 0.10931776E+05 10.397767 7.195191 0.019862 1.970729 0.999595 30.121353 87.843406 0.605421 0.423874 -1.057297 0.027781 -0.007220 -0.001301 0.028733 -0.023139 -0.008500 0.026464 0.015744 0.006463 -0.035079 -0.003687 0.038766 14.517953 22.241778 8.929322 -4.695626 14.088176 -1.123410 7.223905 0.000057 146 C 10.502588 4.637708 17.620722 0.262443 39.790323 0.33521506E+03 0.74437794E+04 10.717316 6.365512 -0.214194 1.956242 0.999258 25.259889 72.429393 0.608502 0.453288 -1.033631 0.013301 0.017801 0.008062 0.023639 0.023817 -0.020816 0.031052 -0.009552 0.215602 -0.069419 -0.012694 0.082112 17.316812 28.797770 12.339890 -4.407611 16.197676 -3.445427 6.954991 0.013290 147 C 1.910381 3.047637 17.830877 0.070622 39.449731 0.41343807E+03 0.95583873E+04 10.254402 6.817240 -0.243372 1.939404 0.998671 26.480581 74.465775 0.628484 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0.79229591E+04 10.377177 6.590418 -0.272223 1.942915 0.998683 25.506652 74.133123 0.587459 0.462966 -1.026144 0.012386 0.004494 -0.018701 0.022876 -0.003049 -0.005561 0.006517 -0.075039 -0.043202 -0.032081 -0.013523 0.045605 15.160209 9.224971 0.963327 -2.277629 5.786624 -1.534880 30.469032 0.008583 216 C 5.343095 14.656534 8.670257 0.076437 40.607518 0.42821664E+03 0.99862098E+04 10.511624 6.961729 -0.284188 1.926574 0.998351 26.609137 75.123748 0.618824 0.424426 -1.063718 0.002761 -0.008686 -0.004506 0.010167 0.009400 0.016676 -0.012423 0.015224 0.021912 -0.026588 0.003884 0.022704 15.951764 26.406468 8.764801 -6.596010 13.239047 -1.362461 8.209779 0.001373 217 C 4.326491 15.239904 9.370775 -0.142934 38.105603 0.42870736E+03 0.10044905E+05 9.895486 6.901150 0.174318 2.023839 0.999782 29.496978 84.689685 0.627492 0.416594 -1.063960 -0.032162 -0.020612 0.002524 0.038284 0.002662 -0.001528 0.020728 -0.036701 -0.042111 -0.023433 -0.010906 0.034339 13.379061 21.210877 6.206169 -5.269180 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226 C 12.159331 12.426304 10.249117 0.042284 43.643803 0.40925091E+03 0.94449340E+04 10.962318 6.785831 -0.084032 1.987381 0.999274 26.673005 75.132932 0.628998 0.421937 -1.064326 -0.000570 0.014891 0.001226 0.014952 -0.006139 0.002199 -0.014715 0.011378 -0.001479 -0.018349 0.002922 0.015427 17.071813 19.025488 -12.453511 6.870382 17.578162 -5.847481 14.611790 0.000282 227 C 11.333430 13.200689 11.038547 -0.119921 36.973345 0.41662744E+03 0.97061520E+04 9.687334 6.801353 0.040133 1.983222 0.999645 29.372345 84.482387 0.631441 0.416365 -1.062594 -0.005746 0.009796 -0.025986 0.028360 0.005941 0.001329 -0.001015 0.004497 0.104233 -0.023767 -0.011026 0.034793 12.697576 13.582890 -8.302103 3.471091 12.971811 -2.823214 11.538029 0.000481 228 C 10.394485 14.049072 10.488910 -0.150389 38.000891 0.43917226E+03 0.10352925E+05 9.863265 6.981618 0.079570 1.989417 0.999698 29.817978 85.888276 0.624266 0.416206 -1.064147 0.024252 -0.015779 -0.002473 0.029039 -0.016434 -0.014108 0.019693 0.001605 0.030566 -0.022799 -0.011958 0.034758 13.066813 13.587565 -8.060274 4.863779 12.698623 -4.177958 12.914250 -0.000062 229 C 13.180873 11.495321 10.763729 0.243796 39.734033 0.35336477E+03 0.79659604E+04 10.813737 6.578712 -0.327402 1.920507 0.998481 25.816279 75.046075 0.591564 0.459293 -1.028293 0.015318 0.009463 0.005460 0.018815 0.024810 0.027520 0.017218 -0.013268 -0.085249 -0.043522 -0.008211 0.051733 17.378612 20.056616 -12.695909 7.968556 18.119707 -8.142228 13.959513 0.003858 230 C 13.569092 1.581467 9.039377 0.065406 41.045328 0.43342488E+03 0.10130229E+05 10.539753 6.981600 -0.257645 1.931635 0.998445 26.766156 75.455681 0.621403 0.421723 -1.066263 0.012295 0.001805 0.003395 0.012882 0.003105 0.009529 0.015283 0.010317 -0.052222 -0.026703 0.006065 0.020638 15.969314 5.876799 2.707143 0.425232 29.305374 6.412385 12.725770 0.000680 231 C 13.846805 2.663886 8.231086 -0.156674 40.772088 0.45956527E+03 0.10991386E+05 10.431533 7.193650 0.069498 1.984967 0.999595 30.376594 89.030695 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37.016357 0.42176120E+03 0.98541805E+04 9.703780 6.855457 0.035533 1.981893 0.999603 29.389397 84.605872 0.627357 0.417866 -1.061822 0.001431 -0.013529 -0.021053 0.025066 -0.000684 -0.003838 0.002706 0.012277 0.106858 -0.024092 -0.011963 0.036055 12.678589 5.607120 3.182861 0.600893 20.962068 4.327443 11.466579 0.000635 235 C 13.497299 1.800016 10.424247 -0.153574 38.251698 0.44692060E+03 0.10576949E+05 9.894084 7.039879 0.082337 1.988566 0.999668 29.960092 86.338852 0.622364 0.415845 -1.064861 0.012566 0.026479 0.000036 0.029309 0.009410 -0.013369 -0.022793 -0.023928 0.038761 -0.023415 -0.013669 0.037083 13.088663 5.624272 2.727066 0.561963 20.985920 6.275578 12.655795 -0.000194 236 C 14.580284 5.415535 10.629013 0.240274 39.550655 0.35324295E+03 0.79538882E+04 10.738278 6.555268 -0.342879 1.913017 0.998690 25.784443 74.644451 0.596295 0.456182 -1.031160 0.011481 0.004534 0.003390 0.012801 -0.016010 0.035826 -0.008109 0.024165 -0.067217 -0.042059 -0.007278 0.049338 17.282050 8.068598 6.533293 2.553520 29.611836 11.320744 14.165716 0.004187 237 C 1.398969 9.851903 19.830048 0.155788 30.437730 0.38611728E+03 0.88590551E+04 9.287472 7.105137 -0.606348 1.846591 0.996685 26.046752 75.262250 0.544479 0.490294 -1.016239 0.001160 -0.001053 0.050134 0.050158 0.006044 0.000990 0.000131 0.010783 -0.007663 -0.006841 -0.002612 0.009453 12.561806 9.325044 0.003356 2.335646 9.910196 1.037941 18.450178 0.000025 238 C 2.760203 10.428390 20.247664 -0.310456 29.633705 0.48175362E+03 0.11719956E+05 8.464611 7.288932 -0.403595 1.839589 0.997150 32.117126 96.576316 0.608795 0.413556 -1.056988 -0.053241 -0.022437 0.045239 0.073380 -0.006712 -0.011064 -0.007475 -0.019544 0.002966 -0.020226 0.006544 0.013682 10.193947 10.641979 2.052834 3.148220 7.881615 1.794688 12.058245 0.000102 239 C 2.889985 10.476574 21.783415 0.152144 32.057159 0.40544290E+03 0.94095694E+04 9.470098 7.142850 -0.630804 1.838463 0.996537 26.165885 75.851590 0.559270 0.471894 -1.026785 -0.047127 -0.021732 -0.014461 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-0.371878 1.853190 0.996862 31.786422 94.975448 0.612888 0.413092 -1.058443 0.049303 0.024701 -0.046764 0.072304 0.009638 -0.000650 0.001853 0.023997 0.025760 -0.019819 0.008722 0.011097 10.184832 8.127840 -2.755256 -0.778624 15.080585 -0.252951 7.346070 0.000047 243 C 1.399594 8.444242 21.942379 0.156842 31.356613 0.39960979E+03 0.92368848E+04 9.374190 7.132881 -0.614133 1.843191 0.996669 26.091542 75.383221 0.554998 0.477447 -1.024204 0.002917 0.047631 -0.016902 0.050625 0.006207 0.000347 0.002037 0.000227 0.022094 -0.009976 0.002013 0.007963 13.176241 8.924933 1.260184 -0.247473 20.335011 -3.536065 10.268779 0.000011 244 C 1.282122 8.435638 20.412017 -0.313466 29.954556 0.48659519E+03 0.11867536E+05 8.513422 7.322606 -0.409186 1.839114 0.997108 32.121081 96.714105 0.607741 0.413233 -1.057180 0.007083 0.057082 0.039367 0.069701 0.001034 -0.001642 0.009359 0.006983 -0.052065 -0.020843 0.008520 0.012323 10.247154 6.409791 -0.025117 0.664046 12.380448 -2.362211 11.951223 0.000053 245 C 2.758879 9.049984 22.330358 -0.308768 29.362271 0.47453738E+03 0.11494941E+05 8.395535 7.232366 -0.384892 1.847298 0.996994 31.945949 95.692781 0.611714 0.413354 -1.057667 -0.052035 0.035114 -0.038928 0.073865 -0.012109 -0.000200 0.002711 0.015431 0.039944 -0.021167 0.007345 0.013821 10.017265 10.487957 3.222320 0.608630 12.542377 -0.775164 7.021460 0.000049 246 C 0.278806 10.729540 20.447043 -0.310671 30.146697 0.49590123E+03 0.12140451E+05 8.546605 7.394499 -0.383488 1.849185 0.996869 32.041170 96.358998 0.605080 0.413479 -1.058020 0.049147 -0.034218 0.042809 0.073613 0.002649 0.003372 -0.005210 0.001273 -0.051959 -0.018870 0.007471 0.011399 10.272854 8.810242 -2.763048 -1.019700 9.746419 2.338282 12.261900 0.000068 247 C 1.239599 9.803719 18.318546 0.073707 38.255031 0.43005029E+03 0.10039241E+05 10.087056 6.982519 -0.204659 1.952724 0.998655 26.565576 75.028182 0.617146 0.425144 -1.063316 -0.002129 0.001481 -0.002886 0.003880 -0.017569 0.004226 0.003707 -0.033518 0.012581 -0.027286 0.004930 0.022357 14.103994 9.426668 1.884386 3.134684 6.438493 1.362124 26.446821 0.001200 248 C 0.091206 9.242720 17.758131 -0.133707 35.852943 0.44643458E+03 0.10630222E+05 9.657968 7.133283 0.001115 1.977669 0.998922 29.949956 88.398127 0.601824 0.427418 -1.050849 0.005945 0.003888 -0.025284 0.026262 -0.002931 -0.015293 -0.009954 -0.006656 -0.024946 -0.022865 0.007914 0.014952 12.545235 9.442282 1.998548 4.633450 6.605842 2.190501 21.587581 -0.000084 249 C -0.076260 9.123981 16.405593 -0.103731 36.938137 0.47577180E+03 0.11556654E+05 10.052861 7.524111 -0.356885 1.864973 0.997258 30.525591 92.196600 0.565106 0.446214 -1.035449 0.014507 0.010010 0.021780 0.028019 -0.005418 0.009352 0.005843 -0.004694 -0.092794 -0.033739 0.012368 0.021371 12.728305 10.177368 2.306793 2.301303 7.161493 1.076947 20.846052 0.000943 250 C 0.903933 9.597216 15.513779 0.021176 41.187841 0.44039781E+03 0.10372255E+05 10.573681 7.088312 -0.088863 1.982080 0.999127 27.368270 78.380413 0.607864 0.427831 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0.79229919E+04 10.377213 6.590432 -0.272232 1.942912 0.998683 25.506686 74.133272 0.587457 0.462967 -1.026144 -0.012386 -0.004493 -0.018701 0.022876 -0.003049 0.005561 -0.006517 -0.075040 -0.043204 -0.032082 -0.013524 0.045605 15.160272 9.224992 0.963323 2.277576 5.786641 1.534861 30.469182 0.008577 254 C 4.198883 11.156312 22.141757 0.076436 40.607646 0.42821828E+03 0.99862551E+04 10.511638 6.961735 -0.284199 1.926569 0.998351 26.609188 75.123852 0.618825 0.424425 -1.063719 -0.002761 0.008687 -0.004505 0.010168 0.009401 -0.016675 0.012422 0.015225 0.021911 -0.026588 0.003885 0.022703 15.951797 26.406540 8.764834 6.596020 13.239066 1.362469 8.209786 0.001375 255 C 5.215487 10.572942 22.842275 -0.142933 38.105497 0.42870658E+03 0.10044874E+05 9.895439 6.901124 0.174318 2.023838 0.999783 29.496970 84.689393 0.627496 0.416592 -1.063962 0.032161 0.020613 0.002526 0.038284 0.002662 0.001528 -0.020729 -0.036702 -0.042112 -0.023433 -0.010907 0.034340 13.378991 21.210762 6.206138 5.269142 11.570556 0.445763 7.355655 0.000057 256 C 6.413519 11.250959 23.103623 -0.108440 37.680267 0.42296387E+03 0.99103114E+04 9.911014 6.917992 -0.015646 1.968434 0.999510 29.449256 85.488477 0.616076 0.424315 -1.055524 -0.025446 -0.012366 -0.020822 0.035128 -0.019047 0.019110 -0.020040 0.004839 0.017115 -0.022701 -0.016459 0.039160 13.168732 19.148941 7.096875 3.938369 13.371538 0.147364 6.985716 0.001295 257 C 6.611114 12.527835 22.653674 0.022203 45.981771 0.43353008E+03 0.10156177E+05 11.330936 6.988226 -0.192108 1.942426 0.999110 27.399929 77.903478 0.618941 0.422421 -1.063422 -0.005805 -0.018433 -0.025126 0.031699 0.013280 0.008727 0.008332 0.029482 -0.019204 -0.018904 -0.007924 0.026828 17.921158 28.917162 12.023403 5.711872 16.810171 1.395362 8.036142 0.000890 258 C 5.583482 13.164551 21.931602 -0.156045 40.790620 0.45816125E+03 0.10962944E+05 10.405309 7.145259 0.030012 1.960050 0.999782 30.945383 91.085360 0.612560 0.417877 -1.058478 0.002108 -0.034732 -0.025480 0.043127 0.003713 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0.99581635E+04 8.652917 6.670095 0.196673 2.099183 0.998962 26.308370 70.759931 0.687287 0.386404 -1.103380 0.073147 0.159845 0.035410 0.179317 -0.043584 -0.004697 -0.006779 0.033609 0.090102 -0.062464 0.030768 0.031696 11.208622 8.246089 4.824241 -0.208538 16.080400 -2.698302 9.299376 0.023406 338 N -0.505079 2.343806 23.343415 -0.263890 34.905320 0.49635287E+03 0.11836196E+05 8.862485 7.122424 0.539071 2.162166 0.999829 28.803860 78.398211 0.670175 0.383263 -1.107261 0.044611 -0.034759 0.231118 0.237936 0.022108 -0.101305 -0.022569 -0.067372 -0.507337 -0.209175 0.072510 0.136666 11.078029 7.436945 4.229515 -0.739898 16.193542 -3.908583 9.603599 0.013662 339 Cl -1.447409 16.468596 4.217657 -0.397161 132.400638 0.37810786E+04 0.14337709E+06 17.806897 16.791222 0.935440 1.972182 0.998001 73.369359 218.264573 0.577646 0.279628 -1.251679 -0.096170 -0.212413 0.081531 0.247013 0.026202 -0.013753 -0.064882 -0.055732 -0.146096 -0.080444 -0.012571 0.093015 18.491222 20.156448 0.673093 2.661986 18.795868 -4.484772 16.521350 0.117324 340 Cl 10.989387 9.344250 17.689157 -0.397168 132.400774 0.37810833E+04 0.14337730E+06 17.806906 16.791231 0.935379 1.972165 0.998000 73.369450 218.264832 0.577646 0.279628 -1.251680 0.096167 0.212409 0.081534 0.247009 0.026198 0.013758 0.064880 -0.055742 -0.146100 -0.080443 -0.012574 0.093017 18.491231 20.156423 0.673090 -2.661985 18.795897 4.484786 16.521375 0.117299 341 Cl 13.610294 0.739968 22.725343 -0.397168 132.403013 0.37811652E+04 0.14338128E+06 17.807169 16.791466 0.935378 1.972165 0.998000 73.369623 218.266448 0.577639 0.279629 -1.251677 0.096165 0.212406 -0.081534 0.247006 0.026201 -0.013756 -0.064881 -0.055736 -0.146097 -0.080443 -0.012573 0.093016 18.491513 20.156742 0.673115 2.662023 18.796184 -4.484878 16.521612 0.117328 342 Cl 1.173498 7.864314 9.253843 -0.397152 132.399142 0.37810230E+04 0.14337441E+06 17.806712 16.791052 0.935411 1.972174 0.998000 73.369258 218.263620 0.577652 0.279626 -1.251682 -0.096173 -0.212406 -0.081531 0.247008 0.026200 0.013756 0.064881 -0.055744 -0.146096 -0.080442 -0.012576 0.093018 18.491028 20.156233 0.673104 -2.661944 18.795675 4.484709 16.521177 0.117314 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 49.939966 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 885404 The rms potential error without charges in kcal/mol is= 8.80780 The rms potential error with partial charges in kcal/mol is= 1.90249 The RRMSE value at monopole order= 0.21600 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.90220 The RRMSE value at monopole order with cloud penetration is= 0.21597 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.47456 The RRMSE value at dipole order= 0.05388 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.47096 The RRMSE value at dipole order with cloud penetration= 0.05347 ****************************************************** 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.