320 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.984200 0.000000 0.000000 }, { 6.992098 17.098713 0.000000 }, { 6.992128 -0.000024 17.098701 }] Ag 12.236183 3.412212 5.137134 0.271762 Ag 12.236193 13.686477 11.961567 0.271498 Ag 8.740147 5.137118 13.686484 0.271700 Ag 8.740129 11.961571 3.412217 0.271702 H 11.411113 0.795085 3.363314 0.114115 H 2.820618 1.583337 2.838384 0.127231 H 12.949373 3.934410 2.764860 0.060005 H 12.673882 4.478151 1.287532 0.081151 H 9.119104 3.288076 4.919296 0.103948 H 7.397647 3.968606 3.489845 0.125232 H 7.884294 4.599552 1.289242 0.113726 H 10.092397 4.548257 0.519801 0.136665 H 15.051200 15.900087 4.235348 0.157067 H 16.252443 16.886682 4.613230 0.154674 H 16.508354 15.310181 4.534576 0.154122 H 16.161541 14.275713 1.913345 0.149837 H 15.797950 15.409359 0.844676 0.153811 H 14.767317 15.055414 2.015937 0.155746 H 8.744325 1.066956 2.906779 0.145794 H 8.485615 0.507830 1.427742 0.152176 H 9.962347 0.930167 1.877437 0.151248 H 25.395328 16.303604 13.735387 0.115479 H 16.804835 15.515352 14.260317 0.128661 H 12.949391 13.164279 14.333841 0.060687 H 12.673905 12.620538 15.811169 0.081133 H 23.103315 13.810613 12.179405 0.104471 H 21.381863 13.130083 13.608856 0.126716 H 21.868516 12.499137 15.809459 0.114054 H 24.076623 12.550432 16.578900 0.136013 H 15.051215 1.198602 12.863353 0.156586 H 16.252458 0.212007 12.485471 0.154794 H 16.508368 1.788508 12.564125 0.154586 H 16.161564 2.822976 15.185356 0.149174 H 15.797977 1.689330 16.254025 0.152866 H 14.767340 2.043275 15.082764 0.154998 H 22.728542 16.031733 14.191922 0.146231 H 22.469836 16.590859 15.670959 0.150939 H 23.946567 16.168522 15.221264 0.150684 H 9.565219 3.363294 16.303611 0.114962 H 18.155712 2.838365 15.515361 0.127943 H 8.026952 2.764843 13.164290 0.060166 H 8.302440 1.287515 12.620551 0.080475 H 11.857225 4.919280 13.810621 0.104654 H 13.578679 3.489829 13.130092 0.126624 H 13.092028 1.289225 12.499150 0.112712 H 10.883923 0.519783 12.550447 0.137356 H 5.925107 4.235350 1.198619 0.157168 H 4.723863 4.613232 0.212024 0.154733 H 4.467954 4.534576 1.788524 0.154749 H 4.814764 1.913342 2.822996 0.149676 H 5.178352 0.844674 1.689352 0.152903 H 6.208988 2.015935 2.043295 0.156066 H 12.232006 2.906759 16.031742 0.146354 H 12.490714 1.427719 16.590870 0.151750 H 11.013982 1.877416 16.168532 0.150663 H 9.565192 13.735395 0.795090 0.114226 H 18.155688 14.260324 1.583340 0.127493 H 8.026936 14.333846 3.934411 0.060650 H 8.302425 15.811174 4.478150 0.081170 H 11.857207 12.179409 3.288080 0.103583 H 13.578663 13.608860 3.968609 0.126923 H 13.092014 15.809464 4.599551 0.114380 H 10.883908 16.578906 4.548254 0.136392 H 19.909330 12.863339 15.900082 0.157103 H 18.708089 12.485457 16.886677 0.154064 H 18.452176 12.564113 15.310177 0.154381 H 18.798982 15.185347 14.275705 0.149579 H 19.162573 16.254015 15.409349 0.153043 H 20.193208 15.082754 15.055406 0.155288 H 12.231980 14.191930 1.066959 0.145478 H 12.490686 15.670970 0.507831 0.151665 H 11.013956 15.221273 0.930169 0.151117 H 13.061257 11.912660 9.344440 0.115479 H 21.651752 11.387729 10.132690 0.128659 H 11.523000 11.314201 12.483762 0.060682 H 11.798490 9.836871 13.027500 0.081130 H 15.353271 13.468640 11.837431 0.104476 H 17.074727 12.039186 12.517959 0.126722 H 16.588078 9.838581 13.148901 0.114055 H 14.379973 9.069139 13.097605 0.136017 H 16.413266 12.784697 7.350732 0.156584 H 15.212025 13.162578 8.337327 0.154791 H 14.956111 13.083926 6.760826 0.154584 H 15.302918 10.462694 5.726355 0.149171 H 15.666509 9.394023 6.859999 0.152871 H 16.697144 10.565286 6.506056 0.155007 H 15.728044 11.456124 9.616309 0.146233 H 15.986751 9.977086 9.057182 0.150940 H 14.510020 10.426782 9.479520 0.150682 H 13.061255 5.186029 7.754261 0.114115 H 7.667548 5.710960 6.966011 0.127227 H 11.522988 5.784488 4.614939 0.060005 H 11.798475 7.261818 4.071201 0.081150 H 15.353261 3.630049 5.261270 0.103950 H 17.074715 5.059503 4.580742 0.125233 H 16.588064 7.260108 3.949800 0.113725 H 14.379958 8.029550 4.001096 0.136664 H 16.413271 4.313992 9.747969 0.157071 H 15.212027 3.936111 8.761374 0.154676 H 14.956118 4.014763 10.337875 0.154132 H 15.302928 6.635995 11.372346 0.149838 H 15.666515 7.704666 10.238702 0.153813 H 16.697151 6.533403 10.592645 0.155746 H 15.728041 5.642565 7.482392 0.145795 H 15.986750 7.121603 8.041519 0.152176 H 14.510018 6.671907 7.619181 0.151250 H 21.899276 7.754250 11.912665 0.114223 H 13.308781 6.966000 11.387735 0.127490 H 9.453337 4.614927 11.314210 0.060649 H 9.177846 4.071190 9.836883 0.081170 H 19.607268 5.261255 13.468647 0.103581 H 17.885811 4.580728 12.039195 0.126922 H 18.372458 3.949789 9.838593 0.114379 H 6.596362 4.001086 9.069151 0.136390 H 18.547264 9.747958 12.784699 0.157107 H 19.748508 8.761362 13.162580 0.154066 H 20.004418 10.337864 13.083926 0.154382 H 19.657606 11.372339 10.462695 0.149581 H 19.294015 10.238696 9.394026 0.153042 H 18.263381 10.592638 10.565287 0.155284 H 19.232488 7.482381 11.456130 0.145490 H 18.973778 8.041511 9.977092 0.151667 H 20.450510 7.619172 10.426788 0.151121 H 7.915065 9.344439 5.186036 0.114966 H 13.308771 10.132689 5.710966 0.127944 H 9.453327 12.483762 5.784491 0.060169 H 9.177841 13.027499 7.261818 0.080476 H 19.607251 11.837434 3.630054 0.104656 H 17.885799 12.517961 5.059506 0.126626 H 18.372452 13.148900 7.260108 0.112708 H 20.580559 13.097603 8.029550 0.137360 H 18.547251 7.350731 4.314002 0.157168 H 5.764293 8.337327 3.936121 0.154733 H 6.020204 6.760825 4.014775 0.154751 H 5.673400 5.726350 6.636006 0.149677 H 19.294013 6.859993 7.704675 0.152904 H 18.263375 6.506051 6.533414 0.156067 H 19.232478 9.616308 5.642571 0.146429 H 18.973773 9.057178 7.121609 0.151777 H 20.450504 9.479517 6.671913 0.150686 C 14.894575 1.981738 2.245059 -0.009342 C 14.129637 2.525478 1.219137 0.166593 C 20.211367 17.013215 3.040149 -0.012189 C 11.833435 0.022224 3.011081 -0.162462 C 18.060596 16.095015 2.467343 0.058253 C 2.296209 1.954380 2.135628 -0.160908 C 12.429160 3.775393 1.938993 -0.081570 C 10.918867 3.886534 2.262158 0.230280 C 9.317679 3.544558 4.026744 0.063609 C 8.294034 3.948088 3.178649 -0.112677 C 8.583505 4.322552 1.870598 -0.011569 C 9.895222 4.291775 1.412353 -0.152424 C 16.368509 16.190768 2.672527 0.291622 C 16.013312 16.059105 4.144725 -0.509882 C 15.715445 15.139198 1.781685 -0.528172 C 9.119100 0.530057 2.174955 -0.531826 C 14.894594 15.116951 14.853642 -0.009868 C 14.129660 14.573211 15.879564 0.166901 C 6.227187 0.085474 14.058552 -0.010744 C 18.825553 -0.022248 14.087620 -0.164498 C 18.060618 1.003674 14.631358 0.057463 C 16.280428 15.144309 14.963073 -0.162535 C 12.429180 13.323296 15.159708 -0.081538 C 24.903086 13.212155 14.836543 0.227454 C 23.301892 13.554131 13.071957 0.063523 C 22.278250 13.150601 13.920052 -0.114981 C 22.567725 12.776137 15.228103 -0.011719 C 23.879444 12.806914 15.686348 -0.150704 C 16.368530 0.907921 14.426174 0.291934 C 16.013329 1.039584 12.953976 -0.510439 C 15.715469 1.959491 15.317016 -0.525196 C 23.103319 16.568632 14.923746 -0.530557 C 20.065953 2.245040 15.116962 -0.009733 C 6.846688 1.219118 14.573223 0.165982 C 14.749136 3.040151 0.085494 -0.011426 C 2.150770 3.011083 -0.022228 -0.163241 C 2.915707 2.467343 1.003694 0.057425 C 18.680119 2.135608 15.144319 -0.161514 C 8.547165 1.938975 13.323308 -0.080663 C 10.057458 2.262141 13.212166 0.229365 C 11.658649 4.026728 13.554140 0.062210 C 12.682292 3.178632 13.150611 -0.113960 C 12.392819 1.870581 12.776149 -0.010395 C 11.081101 1.412336 12.806927 -0.153260 C 4.607795 2.672528 0.907941 0.291884 C 4.962994 4.144727 1.039601 -0.511029 C 5.260859 1.781683 1.959511 -0.527094 C 11.857230 2.174933 16.568641 -0.531486 C 20.065930 14.853649 1.981739 -0.008927 C 20.830867 15.879571 2.525478 0.166128 C 14.749162 14.058538 17.013207 -0.012818 C 9.142868 14.087630 0.022228 -0.161132 C 16.899930 14.631346 16.095007 0.056702 C 18.680096 14.963081 1.954382 -0.161608 C 8.547147 15.159714 3.775393 -0.082053 C 10.057441 14.836548 3.886535 0.228526 C 11.658632 13.071961 3.544561 0.064754 C 12.682276 13.920057 3.948090 -0.114438 C 12.392803 15.228108 4.322552 -0.013896 C 11.081085 15.686353 4.291774 -0.150239 C 18.592019 14.426161 16.190760 0.291740 C 18.947217 12.953962 16.059100 -0.509611 C 19.245079 15.317006 15.139190 -0.526800 C 11.857202 14.923756 0.530060 -0.530372 C 9.577795 10.794403 10.531090 -0.009869 C 10.342731 9.768479 11.074829 0.166903 C 11.253098 11.589496 8.463857 -0.010739 C 12.638933 11.560428 8.571579 -0.164499 C 13.403867 11.016690 7.545657 0.057461 C 22.176160 10.684971 10.503732 -0.162518 C 12.043212 10.488333 12.324744 -0.081526 C 13.553506 10.811499 12.435885 0.227450 C 15.154696 12.576086 12.093911 0.063493 C 16.178340 11.727990 12.497441 -0.114970 C 15.888868 10.419938 12.871902 -0.011720 C 14.577150 9.961692 12.841124 -0.150710 C 15.095955 11.221875 7.641409 0.291939 C 15.451153 12.694074 7.509749 -0.510436 C 15.749016 10.331033 6.589839 -0.525208 C 15.353267 10.724300 9.079410 -0.530558 C 9.577789 6.304286 6.567611 -0.009356 C 10.342723 7.330210 6.023872 0.166599 C 11.253099 5.509193 8.634844 -0.012189 C 12.638933 5.538261 8.527122 -0.162461 C 13.403871 6.081999 9.553044 0.058249 C 8.191954 6.413718 6.594969 -0.160901 C 12.043200 6.610356 4.773957 -0.081568 C 13.553494 6.287190 4.662816 0.230279 C 15.154685 4.522603 5.004790 0.063607 C 16.178328 5.370699 4.601260 -0.112673 C 15.888854 6.678751 4.226799 -0.011573 C 14.577136 7.136997 4.257577 -0.152423 C 15.095959 5.876814 9.457292 0.291617 C 15.451158 4.404615 9.588952 -0.509894 C 15.749022 6.767656 10.508862 -0.528173 C 15.353266 6.374389 8.019291 -0.531825 C 11.398538 6.567601 10.794410 -0.008926 C 10.633601 6.023863 9.768488 0.166128 C 9.723232 8.634834 11.589500 -0.012812 C 8.337398 8.527112 11.560432 -0.161135 C 21.556661 9.553035 11.016693 0.056691 C 12.784372 6.594959 10.684978 -0.161607 C 8.933124 4.773946 10.488343 -0.082047 C 7.422831 4.662804 10.811509 0.228522 C 19.805842 5.004776 12.576095 0.064760 C 18.782198 4.601247 11.727999 -0.114438 C 19.071669 4.226787 10.419948 -0.013898 C 6.399186 4.257566 9.961703 -0.150234 C 19.864573 9.457282 11.221877 0.291743 C 19.509377 9.588940 12.694076 -0.509614 C 19.211510 10.508855 10.331035 -0.526797 C 19.607263 8.019281 10.724305 -0.530394 C 11.398531 10.531088 6.304291 -0.009731 C 10.633596 11.074826 7.330213 0.165978 C 9.723222 8.463855 5.509201 -0.011421 C 8.337388 8.571577 5.538269 -0.163250 C 7.572453 7.545654 6.082008 0.057433 C 12.784365 10.503730 6.413723 -0.161514 C 8.933116 12.324743 6.610358 -0.080668 C 21.407022 12.435885 6.287192 0.229366 C 19.805828 12.093913 4.522606 0.062198 C 18.782186 12.497442 5.370702 -0.113961 C 19.071661 12.871902 6.678753 -0.010387 C 20.383380 12.841123 7.136998 -0.153261 C 5.880365 7.641407 5.876824 0.291909 C 5.525164 7.509749 4.404625 -0.511034 C 19.211504 6.589834 6.767666 -0.527096 C 19.607256 9.079408 6.374396 -0.531634 S 14.216344 1.249227 3.711102 -0.025398 S 14.216358 15.849462 13.387599 -0.024789 S 20.744188 3.711082 15.849470 -0.025228 S 6.759963 13.387607 1.249231 -0.025189 S 10.256027 12.260447 9.798582 -0.024790 S 10.256024 4.838242 7.300119 -0.025397 S 10.720307 7.300107 12.260453 -0.025195 S 10.720294 9.798582 4.838248 -0.025235 N 10.629396 3.513781 3.568499 -0.260394 N 24.613611 13.584908 13.530202 -0.259230 N 10.346931 3.568482 13.584918 -0.259061 N 10.346914 13.530207 3.513783 -0.260470 N 13.842978 12.117841 12.063134 -0.259222 N 13.842967 4.980848 5.035567 -0.260395 N 7.133360 5.035554 12.117849 -0.260471 N 7.133347 12.063135 4.980852 -0.259056 O 12.764780 2.571644 1.432871 -0.195258 O 12.764802 14.527045 15.665830 -0.195313 O 8.211546 1.432852 14.527056 -0.195555 O 8.211525 15.665837 2.571645 -0.194773 O 11.707589 9.982213 11.120995 -0.195314 O 11.707581 7.116476 5.977706 -0.195258 O 9.268743 5.977696 9.982222 -0.194774 O 9.268738 11.120993 7.116479 -0.195552 Sb 15.732248 6.241009 14.790376 2.000177 Sb 15.732228 10.857680 2.308325 2.000186 Sb 19.228291 14.790372 10.857675 1.999249 Sb 5.244085 2.308317 6.241026 1.997382 F 14.188391 6.851435 13.923472 -0.472508 F 14.707209 5.167209 15.970187 -0.466279 F 17.276105 5.374104 15.400800 -0.472253 F 16.757288 7.420822 13.716578 -0.465510 F 15.732251 7.598645 16.148013 -0.489220 F 15.732246 4.862855 13.412221 -0.491365 F 14.188373 10.247254 3.175229 -0.472253 F 14.707184 11.931480 1.128514 -0.465511 F 17.276082 11.724585 1.697901 -0.472510 F 16.757271 9.677867 3.382123 -0.466280 F 15.732225 9.500044 0.950688 -0.489221 F 15.732230 12.235834 3.686480 -0.491367 F 20.772146 13.923468 10.247252 -0.472431 F 20.253335 15.970181 11.931474 -0.465513 F 17.684437 15.400794 11.724579 -0.472423 F 18.203247 13.716574 9.677865 -0.465512 F 19.228289 16.148011 9.500038 -0.488853 F 19.228293 13.412213 12.235830 -0.491273 F 6.787942 3.175221 6.851449 -0.472131 F 6.269125 1.128508 5.167227 -0.465070 F 3.700228 1.697895 5.374122 -0.472135 F 18.203245 3.382115 7.420836 -0.465071 F 5.244087 0.950678 7.598663 -0.488655 F 5.244083 3.686476 4.862871 -0.490924 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 Ag 12.236183 3.412212 5.137134 0.271762 182.867809 0.54604680E+04 0.21959014E+06 26.109953 24.537784 1.303716 2.037025 0.999573 89.583451 246.302495 0.368342 0.413497 -1.173288 -0.000001 -0.103600 0.103598 0.146511 0.063471 0.063471 -0.178101 -0.054542 0.054544 -0.207108 0.010826 0.196282 27.932161 24.359386 1.928032 1.928035 29.718528 10.379910 29.718568 -0.000010 2 Ag 12.236193 13.686477 11.961567 0.271498 182.917329 0.54624767E+04 0.21969222E+06 26.114994 24.542493 1.303299 2.036861 0.999553 89.595653 246.352035 0.368300 0.413503 -1.173278 0.000002 0.103777 -0.103774 0.146760 -0.063690 -0.063695 -0.178510 -0.055560 0.055564 -0.207569 0.010538 0.197031 27.936665 24.365501 -1.929688 -1.929716 29.722217 10.378884 29.722276 -0.000010 3 Ag 8.740147 5.137118 13.686484 0.271700 182.903216 0.54617322E+04 0.21965467E+06 26.113959 24.541125 1.304667 2.037257 0.999583 89.588453 246.327521 0.368304 0.413514 -1.173271 -0.000591 0.103617 0.103263 0.146288 -0.062898 0.064261 0.178391 -0.055174 0.056902 -0.207338 0.010406 0.196932 27.936159 24.368665 -1.927741 1.928402 29.719804 -10.379220 29.720007 -0.000010 4 Ag 8.740129 11.961571 3.412217 0.271702 182.903301 0.54617361E+04 0.21965489E+06 26.113984 24.541150 1.304631 2.037247 0.999583 89.588403 246.327489 0.368303 0.413514 -1.173271 0.000597 -0.103255 -0.103626 0.146289 0.064233 -0.062868 0.178389 -0.056058 0.054256 -0.207302 0.010372 0.196930 27.936175 24.368734 1.928427 -1.927728 29.720053 -10.379196 29.719737 -0.000010 5 H 11.411113 0.795085 3.363314 0.114115 1.171235 0.89583857E+01 0.92105139E+02 1.941858 1.828805 -1.583444 2.121279 0.991071 4.147669 12.598999 0.425516 1.400027 -0.680875 -0.020704 0.025783 0.011386 0.034972 -0.004475 -0.003774 0.004241 0.007079 -0.017385 -0.008286 -0.002060 0.010346 1.993117 2.013468 -0.355801 -0.105366 2.393653 0.302182 1.572229 -0.000002 6 H 2.820618 1.583337 2.838384 0.127231 0.969615 0.71025014E+01 0.69161200E+02 1.743764 1.653631 -1.386427 2.227021 0.992878 3.891470 11.643300 0.435670 1.443766 -0.673171 0.020727 -0.015829 0.026390 0.037103 -0.005074 0.003643 -0.005740 0.001410 0.007985 -0.007094 -0.002779 0.009874 1.777205 1.939327 -0.175218 0.338777 1.542318 -0.243054 1.849970 -0.000002 7 H 12.949373 3.934410 2.764860 0.060005 1.437238 0.11939651E+02 0.13131806E+03 2.169103 2.053785 -1.815791 1.975170 0.992079 4.846832 15.010135 0.420362 1.324798 -0.693387 0.021566 0.006615 0.023992 0.032931 -0.000144 0.001099 0.003806 -0.004016 -0.018771 -0.007549 0.001252 0.006297 2.241711 2.094104 0.070100 0.434935 1.852277 0.470988 2.778751 -0.000003 8 H 12.673882 4.478151 1.287532 0.081151 1.499855 0.13148005E+02 0.14529900E+03 2.127863 2.086925 -1.259699 2.252201 0.996800 4.012745 11.694300 0.446188 1.242182 -0.718396 0.010270 0.025707 -0.021694 0.035171 0.002070 -0.000691 -0.000017 -0.016424 -0.034816 -0.011658 -0.002614 0.014272 2.118024 1.883385 0.054111 -0.207781 2.154233 -0.354754 2.316453 -0.000004 9 H 9.119104 3.288076 4.919296 0.103948 1.278168 0.97275056E+01 0.10094744E+03 1.995845 1.863028 -1.228825 2.298131 0.993518 3.810341 11.207262 0.441107 1.338038 -0.696446 -0.018070 -0.013853 0.044606 0.050081 -0.004432 -0.006027 -0.009633 0.013664 0.017742 -0.016541 0.004213 0.012328 2.042346 1.735503 0.066366 -0.275633 1.689132 -0.065009 2.702404 -0.000002 10 H 7.397647 3.968606 3.489845 0.125232 0.982333 0.68867338E+01 0.65964238E+02 1.705887 1.588496 -1.073161 2.371961 0.996686 3.641632 10.501392 0.465394 1.374010 -0.687557 -0.037680 0.000808 0.012503 0.039709 -0.004052 -0.000005 -0.005626 0.023618 0.009493 -0.015703 0.004672 0.011030 1.772562 2.375676 -0.027793 -0.303575 1.382089 0.081830 1.559920 -0.000002 11 H 7.884294 4.599552 1.289242 0.113726 1.083083 0.75853764E+01 0.73541069E+02 1.742941 1.607855 -1.028421 2.385774 0.997523 3.520606 9.819791 0.494317 1.278049 -0.708603 -0.026016 0.013579 -0.027421 0.040164 -0.005540 0.003394 -0.002690 0.010655 0.008722 -0.009259 0.000171 0.009088 1.806084 2.183404 -0.156159 0.456820 1.403780 -0.157633 1.831067 -0.000002 12 H 10.092397 4.548257 0.519801 0.136665 1.034762 0.74390068E+01 0.72776582E+02 1.781634 1.663567 -1.256812 2.295321 0.994487 3.681546 10.794553 0.448779 1.395073 -0.683677 0.005896 0.009558 -0.034508 0.036289 -0.002012 -0.003811 -0.001560 0.014174 0.006140 -0.008818 0.000402 0.008416 1.829004 1.530626 0.001829 -0.134081 1.466733 -0.259084 2.489654 -0.000002 13 H 15.051200 15.900087 4.235348 0.157067 0.929839 0.64937716E+01 0.61127705E+02 1.646345 1.539047 -0.982380 2.428815 0.997515 3.409956 9.662379 0.475693 1.367848 -0.690195 -0.014863 -0.002459 -0.003491 0.015464 0.001475 -0.000551 -0.002395 0.008424 0.005408 -0.006030 0.001952 0.004078 1.710410 2.443287 0.222952 -0.154874 1.356108 -0.044998 1.331834 -0.000002 14 H 16.252443 16.886682 4.613230 0.154674 1.136328 0.88719411E+01 0.88536136E+02 1.751572 1.703569 -0.975650 2.420019 0.998889 3.325823 9.100933 0.500348 1.226682 -0.723299 0.003803 0.013807 0.000552 0.014332 0.006454 -0.001659 0.000227 -0.008392 0.003748 -0.008573 0.001438 0.007134 1.754571 1.507423 0.191101 0.059807 2.113800 0.277393 1.642490 -0.000002 15 H 16.508354 15.310181 4.534576 0.154122 1.006042 0.74391455E+01 0.71405433E+02 1.640245 1.576752 -0.904707 2.451799 0.999593 3.294777 8.991886 0.509170 1.253242 -0.715751 0.009072 -0.011756 -0.001451 0.014921 -0.006163 0.001391 0.001085 -0.003331 0.002241 -0.007152 0.001141 0.006011 1.671812 1.591778 -0.344717 0.174814 1.897190 -0.372849 1.526467 -0.000002 16 H 16.161541 14.275713 1.913345 0.149837 0.975761 0.73919737E+01 0.72620408E+02 1.742554 1.675352 -1.549995 2.144904 0.993078 3.957812 11.850588 0.437849 1.423912 -0.676269 0.011064 -0.011086 0.007008 0.017158 -0.005528 0.002937 0.001725 0.001929 0.005616 -0.007643 0.002439 0.005204 1.770295 1.747352 -0.303629 0.050944 2.136699 -0.124165 1.426835 -0.000002 17 H 15.797950 15.409359 0.844676 0.153811 0.879045 0.64943794E+01 0.60985099E+02 1.563791 1.524810 -0.909994 2.451880 0.999088 3.410074 9.573975 0.485842 1.342534 -0.695129 0.005887 0.007292 -0.009138 0.013090 0.006328 -0.002323 -0.000060 -0.002932 0.001172 -0.007123 0.000453 0.006669 1.575009 1.319908 0.021409 -0.031500 1.372233 -0.201219 2.032886 -0.000002 18 H 14.767317 15.055414 2.015937 0.155746 0.908263 0.65599392E+01 0.62128764E+02 1.636564 1.560215 -1.038682 2.395083 0.996931 3.530632 10.152672 0.464743 1.391554 -0.684787 -0.009867 0.000740 0.007264 0.012275 0.000083 -0.001939 0.004634 0.000885 -0.000263 -0.005237 0.000412 0.004825 1.688440 2.330811 0.143346 -0.171355 1.332861 -0.029519 1.401647 -0.000002 19 H 8.744325 1.066956 2.906779 0.145794 0.944705 0.72371770E+01 0.70343526E+02 1.678930 1.639227 -1.221298 2.296763 0.996277 3.738332 10.939043 0.452596 1.392324 -0.683755 -0.005314 -0.002488 0.015287 0.016374 0.002509 -0.004918 0.000154 0.000690 0.009334 -0.005716 -0.000800 0.006516 1.695062 1.555336 -0.229160 -0.233917 1.801996 0.314978 1.727855 -0.000003 20 H 8.485615 0.507830 1.427742 0.152176 0.908052 0.67362176E+01 0.63597005E+02 1.576178 1.535630 -0.866367 2.468541 0.999415 3.377688 9.392347 0.494194 1.312769 -0.701673 -0.008065 -0.009938 -0.006529 0.014368 0.003477 0.004008 0.000352 0.001319 -0.001157 -0.004936 -0.000781 0.005716 1.590658 1.683764 -0.020323 0.400154 1.353701 -0.012135 1.734508 -0.000003 21 H 9.962347 0.930167 1.877437 0.151248 1.002014 0.77406272E+01 0.76504562E+02 1.745930 1.695162 -1.290338 2.267556 0.996409 3.771690 11.125434 0.445161 1.392123 -0.683851 0.018676 0.000927 -0.003655 0.019052 0.004434 -0.005100 -0.000137 0.006671 0.000593 -0.006577 -0.001651 0.008229 1.770752 2.219473 0.260349 -0.129819 1.635938 -0.129456 1.456846 -0.000003 22 H 25.395328 16.303604 13.735387 0.115479 1.164118 0.88929940E+01 0.91279144E+02 1.935640 1.823476 -1.583924 2.122323 0.991086 4.134315 12.554003 0.425598 1.402113 -0.680520 -0.020617 -0.025526 -0.010954 0.034593 0.004549 0.003811 0.004216 0.006724 -0.016641 -0.008061 -0.002185 0.010246 1.986497 2.006872 0.353628 0.104592 2.384683 0.300434 1.567935 -0.000002 23 H 16.804835 15.515352 14.260317 0.128661 0.966750 0.70785325E+01 0.68891664E+02 1.742663 1.652655 -1.395271 2.223586 0.992792 3.888938 11.644866 0.434941 1.446946 -0.672586 0.020284 0.015387 -0.026236 0.036558 0.005124 -0.003651 -0.005671 0.001191 0.007226 -0.006957 -0.002858 0.009815 1.776066 1.938102 0.175018 -0.338414 1.541414 -0.242803 1.848683 -0.000002 24 H 12.949391 13.164279 14.333841 0.060687 1.435491 0.11922670E+02 0.13109078E+03 2.167749 2.052654 -1.822817 1.972747 0.992074 4.843861 15.000908 0.420357 1.325223 -0.693299 0.021564 -0.006704 -0.023928 0.032901 0.000284 -0.001105 0.003905 -0.004368 -0.019432 -0.007791 0.001201 0.006590 2.240237 2.092941 -0.069988 -0.434400 1.851274 0.470387 2.776494 -0.000003 25 H 12.673905 12.620538 15.811169 0.081133 1.500532 0.13156602E+02 0.14542080E+03 2.128645 2.087725 -1.261948 2.251312 0.996780 4.013996 11.699819 0.446056 1.242322 -0.718361 0.010206 -0.025727 0.021627 0.035125 -0.002215 0.000659 0.000006 -0.016393 -0.034724 -0.011623 -0.002655 0.014278 2.118797 1.884252 -0.054117 0.207934 2.154978 -0.354693 2.317161 -0.000004 26 H 23.103315 13.810613 12.179405 0.104471 1.274753 0.96948458E+01 0.10051057E+03 1.991166 1.859066 -1.219073 2.302084 0.993637 3.803965 11.178194 0.441932 1.336842 -0.696695 -0.018196 0.013759 -0.044447 0.049959 0.004329 0.006011 -0.009507 0.013749 0.018310 -0.016455 0.004057 0.012397 2.037398 1.731806 -0.066099 0.274423 1.685656 -0.064730 2.694732 -0.000002 27 H 21.381863 13.130083 13.608856 0.126716 0.978599 0.68593291E+01 0.65690395E+02 1.707555 1.589940 -1.090494 2.365853 0.996374 3.643644 10.534606 0.462780 1.382009 -0.685995 -0.036958 -0.000827 -0.012439 0.039004 0.003934 -0.000026 -0.005614 0.023795 0.009343 -0.015719 0.004621 0.011098 1.774395 2.378439 0.027848 0.304003 1.383330 0.081954 1.561416 -0.000002 28 H 21.868516 12.499137 15.809459 0.114054 1.084455 0.75967938E+01 0.73680762E+02 1.744396 1.609027 -1.031955 2.384125 0.997497 3.522702 9.828138 0.494145 1.277991 -0.708598 -0.025872 -0.013588 0.026989 0.039779 0.005484 -0.003433 -0.002870 0.010718 0.008425 -0.009231 0.000052 0.009179 1.807667 2.185684 0.156429 -0.457605 1.404726 -0.157866 1.832592 -0.000001 29 H 24.076623 12.550432 16.578900 0.136013 1.036529 0.74534404E+01 0.72944032E+02 1.782671 1.664404 -1.257445 2.294622 0.994554 3.683963 10.799182 0.449036 1.393774 -0.683922 0.006149 -0.009883 0.034472 0.036384 0.002085 0.003739 -0.001605 0.014357 0.006239 -0.008952 0.000529 0.008422 1.830098 1.531305 -0.001859 0.134300 1.467408 -0.259477 2.491582 -0.000002 30 H 15.051215 1.198602 12.863353 0.156586 0.930802 0.65005143E+01 0.61182392E+02 1.644553 1.537595 -0.973241 2.432117 0.997557 3.408429 9.644655 0.477156 1.363852 -0.690979 -0.015156 0.002525 0.003413 0.015739 -0.001418 0.000625 -0.002326 0.008484 0.005341 -0.005991 0.001872 0.004119 1.708408 2.439535 -0.222529 0.154757 1.354924 -0.044954 1.330764 -0.000002 31 H 16.252458 0.212007 12.485471 0.154794 1.132940 0.88370458E+01 0.88087195E+02 1.746863 1.699256 -0.969444 2.422854 0.998891 3.320475 9.076441 0.501486 1.225298 -0.723617 0.004052 -0.013721 -0.000730 0.014325 -0.006288 0.001811 0.000109 -0.008486 0.003319 -0.008426 0.001296 0.007130 1.749778 1.503776 -0.190246 -0.059629 2.107209 0.276132 1.638348 -0.000002 32 H 16.508368 1.788508 12.564125 0.154586 1.002555 0.74055228E+01 0.70987372E+02 1.635038 1.572106 -0.896429 2.455652 0.999616 3.286989 8.958481 0.510554 1.251524 -0.716147 0.008990 0.011716 0.001486 0.014843 0.006207 -0.001312 0.001168 -0.003370 0.001892 -0.007141 0.001022 0.006119 1.666324 1.586789 0.342792 -0.173912 1.890332 -0.370841 1.521853 -0.000001 33 H 16.161564 2.822976 15.185356 0.149174 0.980239 0.74357490E+01 0.73182206E+02 1.749894 1.681794 -1.571503 2.135022 0.993159 3.974459 11.923835 0.436288 1.426436 -0.675749 0.011016 0.010826 -0.007098 0.016998 0.005522 -0.002903 0.001687 0.001694 0.005429 -0.007574 0.002404 0.005170 1.777994 1.754840 0.306310 -0.051472 2.147468 -0.125260 1.431673 -0.000002 34 H 15.797977 1.689330 16.254025 0.152866 0.882253 0.65237606E+01 0.61332765E+02 1.567809 1.528350 -0.919077 2.447223 0.999014 3.418134 9.603549 0.485213 1.342699 -0.695078 0.005915 -0.007457 0.009201 0.013238 -0.006352 0.002445 0.000004 -0.003064 0.001784 -0.007310 0.000677 0.006632 1.579193 1.322564 -0.021571 0.031815 1.375328 -0.202654 2.039689 -0.000002 35 H 14.767340 2.043275 15.082764 0.154998 0.911855 0.65914518E+01 0.62507205E+02 1.641347 1.564233 -1.044658 2.391773 0.996891 3.539583 10.187672 0.463985 1.392044 -0.684670 -0.009859 -0.000832 -0.007119 0.012189 -0.000325 0.001864 0.004694 0.000868 0.000005 -0.005327 0.000538 0.004789 1.693681 2.340201 -0.143956 0.172732 1.335875 -0.029659 1.404967 -0.000002 36 H 22.728542 16.031733 14.191922 0.146231 0.944520 0.72353708E+01 0.70325725E+02 1.679101 1.639328 -1.223778 2.295875 0.996313 3.737841 10.939693 0.452429 1.392843 -0.683651 -0.005381 0.002780 -0.015059 0.016232 -0.002385 0.004814 0.000131 0.000170 0.009509 -0.005647 -0.000713 0.006360 1.695251 1.555429 0.229284 0.234100 1.802203 0.315269 1.728122 -0.000003 37 H 22.469836 16.590859 15.670959 0.150939 0.910894 0.67606623E+01 0.63865432E+02 1.577292 1.536647 -0.854726 2.472857 0.999497 3.381085 9.394863 0.495039 1.309755 -0.702298 -0.008220 0.010114 0.006845 0.014721 -0.003353 -0.003968 0.000323 0.001468 -0.001373 -0.004823 -0.000803 0.005627 1.591795 1.685128 0.020352 -0.400776 1.354545 -0.012092 1.735713 -0.000003 38 H 23.946567 16.168522 15.221264 0.150684 1.004197 0.77599860E+01 0.76728696E+02 1.746896 1.696001 -1.285766 2.268986 0.996410 3.774276 11.128284 0.445642 1.390025 -0.684244 0.018585 -0.000784 0.004059 0.019039 -0.004619 0.005035 -0.000132 0.006798 -0.000758 -0.006599 -0.001764 0.008363 1.771760 2.221082 -0.260685 0.130055 1.636826 -0.129532 1.457372 -0.000003 39 H 9.565219 3.363294 16.303611 0.114962 1.167037 0.89193095E+01 0.91614414E+02 1.938569 1.825890 -1.585419 2.121327 0.991062 4.139220 12.572254 0.425426 1.401682 -0.680591 0.020504 0.011079 -0.025640 0.034649 0.003749 -0.004531 -0.004421 0.011954 -0.002372 -0.008286 -0.002088 0.010374 1.989653 2.009896 0.104982 -0.354966 1.569939 -0.301424 2.389124 -0.000002 40 H 18.155712 2.838365 15.515361 0.127943 0.967065 0.70811828E+01 0.68921608E+02 1.742919 1.652894 -1.392278 2.225014 0.992812 3.889443 11.645459 0.434952 1.446823 -0.672622 -0.020453 0.026285 0.015451 0.036715 -0.003710 -0.005165 0.005739 -0.003098 -0.005336 -0.007001 -0.002933 0.009934 1.776333 1.938503 -0.338411 -0.175027 1.848900 0.242823 1.541597 -0.000002 41 H 8.026952 2.764843 13.164290 0.060166 1.439814 0.11964586E+02 0.13163680E+03 2.169684 2.054315 -1.826132 1.970531 0.991977 4.849062 15.010581 0.420880 1.322720 -0.693787 -0.021735 0.023836 -0.006918 0.032991 -0.001189 -0.000263 -0.003865 0.007512 0.015760 -0.007716 0.001295 0.006422 2.242322 2.094808 -0.435075 0.070181 2.779305 -0.471289 1.852851 -0.000003 42 H 8.302440 1.287515 12.620551 0.080475 1.498433 0.13128228E+02 0.14498883E+03 2.124129 2.083421 -1.254105 2.254559 0.996887 4.010430 11.674121 0.447300 1.239878 -0.718913 -0.010500 -0.021876 -0.025876 0.035473 0.000755 0.002122 -0.000078 0.009316 0.041924 -0.011708 -0.002538 0.014246 2.114280 1.880282 0.207110 0.054024 2.312173 0.353848 2.150386 -0.000004 43 H 11.857225 4.919280 13.810621 0.104654 1.271596 0.96679465E+01 0.10017435E+03 1.989063 1.857468 -1.220928 2.301875 0.993600 3.800508 11.169302 0.441717 1.338257 -0.696425 0.018182 0.044255 0.014005 0.049852 0.005948 -0.004456 0.009516 -0.002447 -0.029620 -0.016473 0.004129 0.012344 2.035119 1.730373 0.273630 0.065921 2.690682 0.064382 1.684302 -0.000002 44 H 13.578679 3.489829 13.130092 0.126624 0.977684 0.68532099E+01 0.65645168E+02 1.709702 1.591697 -1.172524 2.329369 0.995297 3.646957 10.559974 0.461253 1.386302 -0.685170 0.036989 0.012367 -0.000713 0.039008 0.000013 -0.003991 0.005545 0.007032 -0.039846 -0.015549 0.004611 0.010939 1.776762 2.382338 0.304740 -0.027879 1.563200 -0.082098 1.384748 -0.000002 45 H 13.092028 1.289225 12.499150 0.112712 1.086366 0.76097777E+01 0.73797679E+02 1.742191 1.607146 -1.018132 2.388981 0.997641 3.523093 9.811018 0.496210 1.272829 -0.709705 0.026488 -0.027406 -0.013968 0.040593 -0.003273 -0.005421 0.002808 0.000844 -0.020576 -0.009281 0.000301 0.008981 1.805279 2.182497 -0.456734 -0.156128 1.830180 0.157570 1.403161 -0.000001 46 H 10.883923 0.519783 12.550447 0.137356 1.034612 0.74399793E+01 0.72812111E+02 1.783835 1.665471 -1.269409 2.290423 0.994383 3.684572 10.816821 0.447652 1.398086 -0.683087 -0.006083 -0.034129 -0.009954 0.036068 0.003804 -0.002118 0.001575 0.003739 -0.024238 -0.008833 0.000495 0.008338 1.831338 1.532367 0.134296 0.001806 2.493275 0.259626 1.468373 -0.000002 47 H 5.925107 4.235350 1.198619 0.157168 0.929459 0.64893804E+01 0.61054678E+02 1.643350 1.536561 -0.970918 2.433010 0.997637 3.406165 9.638114 0.477159 1.364356 -0.690878 0.014773 -0.003505 0.002220 0.015345 0.000614 0.001549 0.002376 0.001809 -0.015334 -0.006041 0.001810 0.004231 1.707110 2.437345 0.154515 0.222222 1.329902 0.044890 1.354083 -0.000002 48 H 4.723863 4.613232 0.212024 0.154733 1.133445 0.88429285E+01 0.88166454E+02 1.747902 1.700250 -0.968705 2.423005 0.998899 3.321563 9.082481 0.501116 1.225917 -0.723477 -0.003791 0.000268 -0.014152 0.014654 0.001776 0.006304 -0.000252 -0.005865 0.009680 -0.008356 0.001531 0.006824 1.750816 1.504631 -0.059587 0.190291 1.639343 -0.276371 2.108474 -0.000002 49 H 4.467954 4.534576 1.788524 0.154749 1.002781 0.74079549E+01 0.71017471E+02 1.635290 1.572363 -0.900585 2.453574 0.999589 3.287725 8.961309 0.510506 1.251522 -0.716137 -0.008994 -0.001772 0.011522 0.014724 -0.001361 -0.006235 -0.001022 -0.002796 0.004055 -0.007193 0.001088 0.006105 1.666572 1.586981 -0.173879 -0.342796 1.522065 0.370865 1.890670 -0.000002 50 H 4.814764 1.913342 2.822996 0.149676 0.978005 0.74121746E+01 0.72858215E+02 1.743939 1.676574 -1.556638 2.141609 0.992974 3.961619 11.859687 0.438170 1.422103 -0.676580 -0.011041 0.007064 0.010864 0.017025 -0.002894 -0.005658 -0.001626 -0.001957 -0.004998 -0.007659 0.002391 0.005269 1.771744 1.748886 -0.051024 -0.304114 1.427717 0.124343 2.138628 -0.000002 51 H 5.178352 0.844674 1.689352 0.152903 0.881449 0.65137277E+01 0.61184930E+02 1.563612 1.524617 -0.895636 2.456999 0.999099 3.410862 9.563628 0.487268 1.338207 -0.696001 -0.005787 -0.009138 -0.007588 0.013212 0.002328 0.006324 0.000168 -0.002885 0.003632 -0.007327 0.000773 0.006554 1.574829 1.319729 0.031513 0.021404 2.032690 0.201319 1.372068 -0.000002 52 H 6.208988 2.015935 2.043295 0.156066 0.906979 0.65498634E+01 0.62030609E+02 1.637446 1.560942 -1.045493 2.392512 0.996841 3.531342 10.165784 0.463617 1.394995 -0.684131 0.009567 0.007013 -0.000701 0.011883 0.002022 0.000169 -0.004581 0.000188 -0.001426 -0.005183 0.000324 0.004858 1.689418 2.332600 0.171594 0.143423 1.402214 0.029549 1.333439 -0.000002 53 H 12.232006 2.906759 16.031742 0.146354 0.941544 0.72040949E+01 0.69928141E+02 1.674114 1.634653 -1.211623 2.301464 0.996335 3.727192 10.892174 0.453660 1.390923 -0.684061 0.005389 0.015297 0.002783 0.016455 0.004720 0.002263 -0.000136 -0.004639 -0.004940 -0.005495 -0.000743 0.006238 1.690142 1.551258 0.233248 -0.228262 1.722994 -0.313634 1.796175 -0.000003 54 H 12.490714 1.427719 16.590870 0.151750 0.909075 0.67421429E+01 0.63637093E+02 1.574244 1.533768 -0.847715 2.475996 0.999499 3.374895 9.369051 0.495953 1.308437 -0.702582 0.008219 -0.006688 0.010007 0.014575 -0.003973 0.003393 -0.000396 0.001426 -0.001347 -0.004822 -0.000857 0.005678 1.588703 1.682138 -0.399594 -0.020217 1.731920 0.012042 1.352052 -0.000003 55 H 11.013982 1.877416 16.168532 0.150663 1.007240 0.77945390E+01 0.77194992E+02 1.753776 1.702415 -1.301190 2.262259 0.996358 3.787941 11.196066 0.443543 1.394350 -0.683367 -0.018604 -0.003695 -0.000623 0.018977 0.005190 0.004698 0.000203 0.003250 -0.010330 -0.006777 -0.001723 0.008500 1.778853 2.230649 0.130768 0.262315 1.462473 0.130440 1.643437 -0.000003 56 H 9.565192 13.735395 0.795090 0.114226 1.168945 0.89349508E+01 0.91794450E+02 1.938750 1.825989 -1.577813 2.123979 0.991121 4.140483 12.568099 0.426036 1.399379 -0.681025 0.020688 -0.011253 0.025899 0.035006 -0.003790 0.004543 -0.004220 0.012275 -0.001925 -0.008283 -0.002130 0.010413 1.989836 2.009932 -0.105214 0.355156 1.569965 -0.301573 2.389613 -0.000002 57 H 18.155688 14.260324 1.583340 0.127493 0.967566 0.70829685E+01 0.68913013E+02 1.740399 1.650685 -1.377449 2.231039 0.992928 3.883925 11.610052 0.436391 1.442595 -0.673411 -0.020671 -0.026442 -0.015430 0.036940 0.003857 0.005161 0.005765 -0.003267 -0.005800 -0.007059 -0.003017 0.010075 1.773674 1.935187 0.337588 0.174588 1.846224 0.242264 1.539612 -0.000002 58 H 8.026936 14.333846 3.934411 0.060650 1.436509 0.11930339E+02 0.13115329E+03 2.165644 2.050846 -1.824017 1.971762 0.992080 4.840972 14.974711 0.421439 1.322040 -0.693943 -0.021438 -0.023805 0.006392 0.032667 0.001136 0.000112 -0.004079 0.007681 0.015621 -0.007867 0.001364 0.006504 2.237957 2.090983 0.433715 -0.069952 2.773180 -0.469729 1.849709 -0.000003 59 H 8.302425 15.811174 4.478150 0.081170 1.496848 0.13112531E+02 0.14478414E+03 2.123337 2.082763 -1.255842 2.254143 0.996836 4.008421 11.670164 0.447144 1.240579 -0.718752 -0.010232 0.021774 0.025694 0.035199 -0.000774 -0.002103 -0.000055 0.009457 0.041842 -0.011767 -0.002449 0.014216 2.113469 1.879795 -0.206986 -0.054005 2.311049 0.353376 2.149562 -0.000004 60 H 11.857207 12.179409 3.288080 0.103583 1.277989 0.97251452E+01 0.10091823E+03 1.995890 1.863017 -1.228207 2.298392 0.993522 3.809963 11.206397 0.441026 1.338347 -0.696396 0.018317 -0.044550 -0.013951 0.050148 -0.005979 0.004536 0.009486 -0.002399 -0.029762 -0.016531 0.004190 0.012340 2.042423 1.735527 -0.275682 -0.066372 2.702601 0.065025 1.689141 -0.000002 61 H 13.578663 13.608860 3.968609 0.126923 0.975941 0.68364128E+01 0.65417739E+02 1.704896 1.587657 -1.091083 2.366227 0.996427 3.637750 10.514111 0.462937 1.382664 -0.685897 0.037021 -0.012252 0.000552 0.038999 -0.000098 0.004060 0.005430 0.007217 -0.039678 -0.015472 0.004474 0.010999 1.771517 2.374001 -0.303240 0.027789 1.559115 -0.081762 1.381434 -0.000002 62 H 13.092014 15.809464 4.599551 0.114380 1.081528 0.75736009E+01 0.73410993E+02 1.742588 1.607631 -1.036022 2.383124 0.997457 3.519064 9.819932 0.493794 1.279680 -0.708255 0.025907 0.027050 0.013457 0.039799 0.003217 0.005488 0.002725 0.001030 -0.020140 -0.009187 0.000275 0.008912 1.805687 2.182987 0.456414 0.155967 1.830504 0.157476 1.403571 -0.000001 63 H 10.883908 16.578906 4.548254 0.136392 1.038184 0.74683498E+01 0.73141151E+02 1.785975 1.667119 -1.261557 2.292918 0.994412 3.688232 10.822578 0.448156 1.395532 -0.683569 -0.005957 0.034465 0.009526 0.036250 -0.003806 0.002004 0.001743 0.004284 -0.024664 -0.008988 0.000465 0.008523 1.833667 1.533741 -0.134825 -0.001877 2.497531 0.260415 1.469730 -0.000002 64 H 19.909330 12.863339 15.900082 0.157103 0.929626 0.64908721E+01 0.61082741E+02 1.644874 1.537756 -0.975051 2.431460 0.997618 3.407525 9.648496 0.476418 1.366164 -0.690530 0.014876 0.003330 -0.002528 0.015453 -0.000492 -0.001505 0.002383 0.001776 -0.014703 -0.005863 0.001835 0.004028 1.708825 2.440795 -0.154672 -0.222604 1.330733 0.044945 1.354947 -0.000003 65 H 18.708089 12.485457 16.886677 0.154064 1.135898 0.88654814E+01 0.88438242E+02 1.749649 1.701750 -1.003637 2.406533 0.998761 3.324947 9.090999 0.501242 1.224956 -0.723696 -0.003764 -0.000797 0.014131 0.014646 -0.001707 -0.006478 -0.000236 -0.005701 0.010254 -0.008448 0.001343 0.007104 1.752630 1.505762 0.059748 -0.190770 1.640706 -0.276997 2.111424 -0.000002 66 H 18.452176 12.564113 15.310177 0.154381 1.006135 0.74398952E+01 0.71414447E+02 1.640298 1.576792 -0.907950 2.450162 0.999574 3.294618 8.991574 0.509182 1.253180 -0.715760 -0.009001 0.001422 -0.011757 0.014875 0.001376 0.006233 -0.001121 -0.002743 0.004342 -0.007204 0.001048 0.006156 1.671864 1.591789 0.174866 0.344763 1.526559 0.372956 1.897243 -0.000001 67 H 18.798982 15.185347 14.275705 0.149579 0.978444 0.74187605E+01 0.72964912E+02 1.746967 1.679298 -1.563827 2.138735 0.993032 3.968426 11.897201 0.436886 1.425461 -0.675942 -0.011070 -0.007029 -0.010822 0.017002 0.002804 0.005599 -0.001669 -0.001745 -0.005058 -0.007560 0.002359 0.005201 1.774896 1.751881 0.051187 0.305008 1.429845 0.124688 2.142961 -0.000002 68 H 19.162573 16.254015 15.409349 0.153043 0.880853 0.65095102E+01 0.61149965E+02 1.564547 1.525447 -0.905402 2.453196 0.999085 3.411993 9.574603 0.486386 1.340533 -0.695534 -0.005883 0.009370 0.007480 0.013355 -0.002221 -0.006424 -0.000001 -0.002340 0.003679 -0.007270 0.000627 0.006644 1.575807 1.320343 -0.031570 -0.021439 2.034263 0.201634 1.372814 -0.000002 69 H 20.193208 15.082754 15.055406 0.155288 0.910486 0.65788079E+01 0.62345065E+02 1.638335 1.561701 -1.037452 2.395094 0.996861 3.534427 10.162838 0.464913 1.390208 -0.685031 0.009881 -0.007146 0.000698 0.012214 -0.001977 -0.000280 -0.004514 0.000764 -0.001289 -0.005252 0.000636 0.004616 1.690385 2.334347 -0.171803 -0.143504 1.402848 0.029560 1.333959 -0.000002 70 H 12.231980 14.191930 1.066959 0.145478 0.946256 0.72533062E+01 0.70552177E+02 1.681922 1.641961 -1.222260 2.296280 0.996202 3.744386 10.967202 0.451763 1.393866 -0.683443 0.005489 -0.015230 -0.002449 0.016373 -0.004879 -0.002594 -0.000094 -0.004328 -0.005448 -0.005742 -0.000731 0.006473 1.698148 1.557836 -0.234620 0.229914 1.731004 -0.316139 1.805603 -0.000003 71 H 12.490686 15.670970 0.507831 0.151665 0.910315 0.67559214E+01 0.63816334E+02 1.577259 1.536620 -0.850207 2.474959 0.999514 3.380524 9.396295 0.494742 1.310629 -0.702105 0.008027 0.006696 -0.010036 0.014491 0.004024 -0.003483 -0.000284 0.001669 -0.001360 -0.004964 -0.000800 0.005764 1.591751 1.684874 0.400770 0.020347 1.735907 0.012101 1.354471 -0.000003 72 H 11.013956 15.221273 0.930169 0.151117 1.002602 0.77422859E+01 0.76491470E+02 1.743401 1.692758 -1.280590 2.271235 0.996453 3.766994 11.093523 0.446694 1.387880 -0.684674 -0.018444 0.003611 0.000803 0.018812 -0.005106 -0.004650 0.000084 0.003617 -0.010378 -0.006753 -0.001697 0.008450 1.768146 2.216134 -0.129775 -0.259911 1.454848 0.129169 1.633456 -0.000003 73 H 13.061257 11.912660 9.344440 0.115479 1.164128 0.88930870E+01 0.91280320E+02 1.935649 1.823483 -1.583926 2.122322 0.991086 4.134328 12.554050 0.425598 1.402111 -0.680520 0.020616 0.010954 0.025526 0.034592 0.003811 0.004549 0.004216 0.011682 -0.001764 -0.008061 -0.002186 0.010247 1.986506 2.006881 0.104593 0.353631 1.567941 0.300436 2.384696 -0.000002 74 H 21.651752 11.387729 10.132690 0.128659 0.966777 0.70787435E+01 0.68893826E+02 1.742651 1.652644 -1.395339 2.223543 0.992794 3.888907 11.644558 0.434959 1.446884 -0.672597 -0.020284 0.026236 -0.015386 0.036558 -0.003650 0.005123 -0.005672 -0.003016 -0.005400 -0.006957 -0.002857 0.009814 1.776054 1.938087 -0.338410 0.175014 1.848672 -0.242799 1.541404 -0.000002 75 H 11.523000 11.314201 12.483762 0.060682 1.435524 0.11922998E+02 0.13109512E+03 2.167769 2.052671 -1.822847 1.972732 0.992074 4.843901 15.001011 0.420359 1.325210 -0.693302 -0.021564 0.023926 0.006710 0.032901 -0.001105 0.000285 0.003908 0.007532 0.016252 -0.007790 0.001204 0.006587 2.240259 2.092960 -0.434406 -0.069990 2.776524 0.470397 1.851292 -0.000003 76 H 11.798490 9.836871 13.027500 0.081130 1.500533 0.13156599E+02 0.14542073E+03 2.128643 2.087723 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16.588078 9.838581 13.148901 0.114055 1.084446 0.75967016E+01 0.73679446E+02 1.744366 1.609003 -1.031919 2.384141 0.997498 3.522658 9.827901 0.494157 1.277968 -0.708604 0.025871 -0.026989 0.013588 0.039779 -0.003432 0.005483 -0.002871 0.001146 -0.020288 -0.009230 0.000052 0.009178 1.807635 2.185640 -0.457592 0.156423 1.832560 -0.157860 1.404705 -0.000001 80 H 14.379973 9.069139 13.097605 0.136017 1.036504 0.74532190E+01 0.72941362E+02 1.782649 1.664385 -1.257424 2.294638 0.994555 3.683909 10.799005 0.449036 1.393782 -0.683920 -0.006151 -0.034471 0.009883 0.036384 0.003737 0.002084 -0.001605 0.004062 -0.024658 -0.008952 0.000530 0.008422 1.830075 1.531287 0.134298 -0.001859 2.491548 -0.259471 1.467391 -0.000002 81 H 16.413266 12.784697 7.350732 0.156584 0.930788 0.65003883E+01 0.61180923E+02 1.644538 1.537582 -0.973187 2.432141 0.997557 3.408406 9.644574 0.477156 1.363856 -0.690978 0.015153 -0.003412 -0.002526 0.015736 0.000624 -0.001417 -0.002326 0.001580 -0.015402 -0.005993 0.001873 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15.302928 6.635995 11.372346 0.149838 0.975726 0.73916548E+01 0.72616710E+02 1.742539 1.675338 -1.549843 2.144972 0.993081 3.957762 11.850508 0.437841 1.423949 -0.676262 -0.011067 -0.007008 0.011087 0.017161 0.002934 -0.005526 0.001725 -0.001838 -0.005708 -0.007640 0.002438 0.005201 1.770280 1.747339 0.050943 -0.303627 1.426823 -0.124165 2.136676 -0.000002 102 H 15.666515 7.704666 10.238702 0.153813 0.879044 0.64943726E+01 0.60985024E+02 1.563791 1.524810 -0.910008 2.451874 0.999088 3.410071 9.573968 0.485841 1.342535 -0.695129 -0.005888 0.009138 -0.007292 0.013090 -0.002322 0.006328 -0.000060 -0.002051 0.003815 -0.007122 0.000453 0.006669 1.575009 1.319908 -0.031504 0.021410 2.032886 -0.201218 1.372232 -0.000002 103 H 16.697151 6.533403 10.592645 0.155746 0.908291 0.65602238E+01 0.62132424E+02 1.636627 1.560270 -1.038772 2.395043 0.996928 3.530760 10.153274 0.464723 1.391593 -0.684779 0.009867 -0.007265 -0.000740 0.012275 -0.001938 0.000082 0.004634 0.000573 -0.001194 -0.005237 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2.165647 2.050849 -1.824045 1.971752 0.992080 4.840982 14.974708 0.421442 1.322030 -0.693945 0.021436 -0.006394 0.023807 0.032667 0.000110 0.001137 -0.004077 -0.003972 -0.019326 -0.007864 0.001361 0.006503 2.237961 2.090986 -0.069954 0.433718 1.849713 -0.469732 2.773183 -0.000003 110 H 9.177846 4.071190 9.836883 0.081170 1.496849 0.13112541E+02 0.14478429E+03 2.123340 2.082765 -1.255829 2.254148 0.996836 4.008420 11.670168 0.447143 1.240580 -0.718752 0.010232 -0.025694 -0.021773 0.035199 -0.002103 -0.000774 -0.000055 -0.016193 -0.035106 -0.011767 -0.002449 0.014216 2.113471 1.879796 -0.054005 -0.206986 2.149563 0.353377 2.311053 -0.000004 111 H 19.607268 5.261255 13.468647 0.103581 1.278011 0.97253312E+01 0.10092063E+03 1.995912 1.863034 -1.228213 2.298387 0.993522 3.809985 11.206484 0.441024 1.338346 -0.696397 -0.018317 0.013952 0.044550 0.050148 0.004536 -0.005980 0.009485 0.013683 0.018479 -0.016531 0.004190 0.012341 2.042446 1.735542 -0.066373 -0.275689 1.689154 0.065028 2.702643 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1.638364 1.561727 -1.037437 2.395098 0.996861 3.534487 10.163063 0.464909 1.390207 -0.685031 -0.009885 -0.000700 0.007146 0.012217 -0.000283 -0.001977 -0.004513 0.001022 -0.000495 -0.005251 0.000636 0.004615 1.690416 2.334397 -0.143510 -0.171808 1.333980 0.029561 1.402870 -0.000002 121 H 19.232488 7.482381 11.456130 0.145490 0.946238 0.72531457E+01 0.70550360E+02 1.681913 1.641954 -1.222281 2.296273 0.996203 3.744359 10.967171 0.451759 1.393884 -0.683440 -0.005494 0.002461 0.015228 0.016374 -0.002599 -0.004874 -0.000098 0.000558 0.009202 -0.005743 -0.000723 0.006466 1.698139 1.557830 0.229912 -0.234616 1.805593 -0.316134 1.730993 -0.000003 122 H 18.973778 8.041511 9.977092 0.151667 0.910306 0.67558383E+01 0.63815378E+02 1.577251 1.536613 -0.850210 2.474960 0.999514 3.380510 9.396256 0.494742 1.310633 -0.702104 -0.008027 0.010037 -0.006696 0.014492 -0.003482 0.004024 -0.000284 0.001515 -0.001825 -0.004964 -0.000800 0.005763 1.591743 1.684868 0.020347 0.400767 1.354466 0.012101 1.735896 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0.72806569E+02 1.783774 1.665418 -1.269343 2.290459 0.994383 3.684454 10.816346 0.447661 1.398081 -0.683088 0.006083 0.009954 0.034129 0.036067 -0.002118 0.003804 0.001576 0.013989 0.006516 -0.008834 0.000497 0.008337 1.831274 1.532318 0.001807 0.134290 1.468329 0.259612 2.493175 -0.000002 132 H 18.547251 7.350731 4.314002 0.157168 0.929459 0.64893817E+01 0.61054681E+02 1.643349 1.536560 -0.970913 2.433013 0.997636 3.406164 9.638104 0.477159 1.364354 -0.690879 -0.014773 -0.002220 0.003505 0.015345 0.001549 0.000614 0.002376 0.008572 0.004954 -0.006041 0.001810 0.004231 1.707109 2.437342 0.222221 0.154515 1.354082 0.044889 1.329902 -0.000002 133 H 5.764293 8.337327 3.936121 0.154733 1.133450 0.88429823E+01 0.88167153E+02 1.747910 1.700258 -0.968710 2.423004 0.998898 3.321571 9.082521 0.501113 1.225920 -0.723476 0.003790 0.014152 -0.000268 0.014653 0.006304 0.001776 -0.000252 -0.007772 0.003959 -0.008355 0.001531 0.006824 1.750825 1.504639 0.190291 -0.059586 2.108485 -0.276377 1.639350 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0.000773 0.006554 1.574816 1.319720 0.021404 0.031513 1.372056 0.201317 2.032672 -0.000002 137 H 18.263375 6.506051 6.533414 0.156067 0.906978 0.65498376E+01 0.62030228E+02 1.637435 1.560933 -1.045475 2.392520 0.996842 3.531322 10.165675 0.463622 1.394984 -0.684133 -0.009566 0.000703 -0.007014 0.011883 0.000169 0.002022 -0.004581 0.000807 0.000429 -0.005183 0.000325 0.004858 1.689407 2.332584 0.143421 0.171592 1.333430 0.029549 1.402206 -0.000002 138 H 19.232478 9.616308 5.642571 0.146429 0.941272 0.72014516E+01 0.69895929E+02 1.673792 1.634358 -1.211311 2.301658 0.996336 3.726466 10.889470 0.453700 1.390930 -0.684061 -0.005369 -0.002796 -0.015289 0.016444 0.002256 0.004720 -0.000136 0.000154 0.009414 -0.005489 -0.000746 0.006235 1.689811 1.550977 -0.228182 0.233165 1.795806 -0.313520 1.722650 -0.000003 139 H 18.973773 9.057178 7.121609 0.151777 0.908975 0.67412560E+01 0.63626878E+02 1.574157 1.533692 -0.847735 2.476009 0.999499 3.374715 9.368535 0.495952 1.308480 -0.702574 -0.008215 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6.745159 -0.080704 1.981128 0.999501 26.635352 76.466542 0.611727 0.435847 -1.048867 -0.081791 -0.019030 -0.008243 0.084379 -0.000553 -0.006340 0.042161 0.017663 -0.167494 -0.075047 0.034385 0.040662 10.158199 14.253787 -1.950781 -2.510186 5.802775 -1.448983 10.418036 0.000051 143 C 20.211367 17.013215 3.040149 -0.012189 36.946154 0.50052888E+03 0.12152148E+05 9.681116 7.532602 -0.205272 1.921822 0.998800 28.785342 83.261200 0.593458 0.425101 -1.061961 -0.006345 0.051155 0.011610 0.052839 0.041292 0.018343 0.002729 0.005418 0.099633 -0.059227 0.013718 0.045508 11.036296 14.945255 -1.173191 0.055596 12.882808 1.596245 5.280825 -0.000057 144 C 11.833435 0.022224 3.011081 -0.162462 35.660355 0.49435948E+03 0.12108257E+05 9.598412 7.563483 -0.325943 1.854739 0.998769 31.648964 95.586780 0.576282 0.433942 -1.044028 0.006527 -0.007820 -0.012923 0.016455 -0.023965 -0.022026 -0.022316 0.008765 0.127937 -0.055630 0.002924 0.052706 10.714666 15.788293 0.438155 0.448430 10.944252 1.927556 5.411452 0.000067 145 C 18.060596 16.095015 2.467343 0.058253 32.215210 0.44522102E+03 0.10448551E+05 8.833829 7.078231 0.081437 2.048421 0.998517 26.478505 74.158604 0.618473 0.421993 -1.068896 0.026463 0.008451 -0.017342 0.032749 -0.005687 0.009806 -0.017056 -0.021245 0.067463 -0.024182 -0.009657 0.033838 9.978286 14.701692 -0.548606 -0.452892 9.889975 2.080250 5.343192 -0.000092 146 C 2.296209 1.954380 2.135628 -0.160908 34.750448 0.48556718E+03 0.11799625E+05 9.355536 7.447607 -0.062177 1.946295 0.999083 30.815674 91.683958 0.588399 0.428366 -1.050964 -0.010539 -0.002410 -0.009197 0.014194 -0.004469 0.024067 0.033926 -0.046446 -0.000735 -0.046502 -0.002587 0.049089 10.339491 15.238328 0.267153 -1.299928 6.104675 -2.210763 9.675470 0.000062 147 C 12.429160 3.775393 1.938993 -0.081570 26.988456 0.37187424E+03 0.85358212E+04 8.047610 6.476693 -0.444179 1.851622 0.996758 29.552989 88.193536 0.630834 0.423001 -1.044149 -0.011070 -0.077848 -0.022666 0.081833 0.003956 0.001664 0.022475 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-1.365490 25.458230 0.735263 16.200032 -0.000004 270 S 14.216358 15.849462 13.387599 -0.024789 126.757875 0.32124608E+04 0.11784538E+06 17.565592 15.627193 1.115016 2.020188 0.999938 68.857443 206.547956 0.585701 0.285073 -1.236215 -0.007932 0.034839 0.118920 0.124172 -0.381192 0.104445 -0.054496 -0.179373 0.114259 -0.415897 0.011506 0.404391 18.973658 15.258986 -5.130819 1.365613 25.461228 0.735181 16.200760 -0.000003 271 S 20.744188 3.711082 15.849470 -0.025228 126.892607 0.32171100E+04 0.11806108E+06 17.579145 15.639741 1.111059 2.018973 0.999940 68.892191 206.705841 0.585384 0.285118 -1.236140 0.007973 -0.118543 0.034121 0.123613 0.104359 0.381459 0.054638 -0.145827 0.208327 -0.415879 0.011461 0.404418 18.988217 15.268378 1.367115 5.131841 16.212878 -0.736823 25.483397 -0.000003 272 S 6.759963 13.387607 1.249231 -0.025189 126.795962 0.32139210E+04 0.11791252E+06 17.569184 15.630711 1.116188 2.020389 0.999935 68.871020 206.601577 0.585636 0.285071 -1.236215 0.008452 0.118269 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0.11791212E+06 17.569167 15.630695 1.116192 2.020392 0.999935 68.870909 206.601160 0.585636 0.285072 -1.236215 -0.008451 0.034688 -0.118258 0.123530 -0.381529 -0.103951 0.054030 -0.178901 0.111276 -0.415656 0.010990 0.404666 18.977382 15.257825 -5.129694 -1.365797 25.469597 -0.735613 16.204724 -0.000004 276 S 10.720294 9.798582 4.838248 -0.025235 126.893658 0.32171428E+04 0.11806259E+06 17.579246 15.639826 1.111029 2.018964 0.999940 68.892483 206.707049 0.585382 0.285118 -1.236140 -0.007967 -0.034125 0.118542 0.123613 0.381461 0.104358 0.054642 -0.177085 0.114597 -0.415884 0.011466 0.404419 18.988328 15.268457 5.131862 1.367126 25.483559 -0.736832 16.212968 -0.000003 277 N 10.629396 3.513781 3.568499 -0.260394 38.460951 0.60800314E+03 0.15267758E+05 9.477579 7.980728 0.025730 2.020390 0.997960 29.079754 81.477716 0.620907 0.392835 -1.099392 -0.090665 0.034661 -0.052545 0.110375 0.024208 -0.044033 0.015335 0.022282 0.014052 -0.055806 0.004134 0.051672 10.346765 13.536764 -0.087157 -2.673008 6.204400 0.728851 11.299131 -0.000013 278 N 24.613611 13.584908 13.530202 -0.259230 38.448640 0.60774793E+03 0.15260655E+05 9.477563 7.980311 0.025940 2.020502 0.997950 29.076895 81.483661 0.620739 0.392959 -1.099240 -0.090501 -0.034686 0.053534 0.110722 -0.024515 0.044215 0.014879 0.021420 0.015961 -0.055876 0.004028 0.051848 10.347031 13.539436 0.087360 2.673097 6.203735 0.728914 11.297924 -0.000013 279 N 10.346931 3.568482 13.584918 -0.259061 38.399392 0.60674340E+03 0.15228653E+05 9.469012 7.973080 0.026048 2.020965 0.997908 29.052238 81.388101 0.621114 0.392897 -1.099318 0.090912 -0.052811 -0.034904 0.110780 0.043685 0.024708 -0.015110 0.004724 -0.041721 -0.055732 0.004027 0.051705 10.337575 13.527320 2.670664 -0.087834 11.287015 -0.727522 6.198391 -0.000013 280 N 10.346914 13.530207 3.513783 -0.260470 38.485026 0.60849435E+03 0.15283963E+05 9.483353 7.985076 0.029095 2.021186 0.997948 29.094112 81.541935 0.620574 0.392946 -1.099258 0.090446 0.052801 0.034555 0.110284 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2.021191 0.997947 29.094167 81.542179 0.620571 0.392948 -1.099257 -0.090447 -0.034554 -0.052800 0.110284 -0.024858 -0.044442 -0.014701 0.022309 0.013262 -0.056117 0.003844 0.052273 10.353571 13.546817 0.087380 -2.674425 6.207581 -0.729830 11.306314 -0.000014 284 N 7.133347 12.063135 4.980852 -0.259056 38.399251 0.60673972E+03 0.15228528E+05 9.468964 7.973034 0.026034 2.020960 0.997909 29.052159 81.387631 0.621119 0.392895 -1.099321 -0.090912 0.034898 0.052806 0.110776 0.024706 0.043680 -0.015105 0.023221 0.013771 -0.055724 0.004024 0.051700 10.337527 13.527278 -0.087847 2.670667 6.198361 -0.727527 11.286941 -0.000013 285 O 12.764780 2.571644 1.432871 -0.195258 29.393538 0.40530831E+03 0.91588723E+04 7.885160 6.411843 -0.147764 2.058514 0.997741 23.849297 62.545129 0.712587 0.380375 -1.112847 0.092875 0.147454 0.048830 0.180977 -0.086545 -0.069898 0.076756 0.038079 -0.324737 -0.146859 -0.032598 0.179457 9.160660 12.423640 -3.144075 -2.927623 8.505169 2.112985 6.553172 0.000005 286 O 12.764802 14.527045 15.665830 -0.195313 29.369139 0.40487993E+03 0.91460274E+04 7.877936 6.405974 -0.141050 2.060801 0.997733 23.841610 62.497500 0.713386 0.380080 -1.113153 0.092278 -0.147004 -0.048496 0.180215 0.086729 0.070022 0.076682 0.038522 -0.323266 -0.146455 -0.033064 0.179519 9.152325 12.411964 3.141571 2.924515 8.498437 2.111155 6.546573 0.000004 287 O 8.211546 1.432852 14.527056 -0.195555 29.403705 0.40545145E+03 0.91628672E+04 7.886682 6.412681 -0.147278 2.058620 0.997719 23.854451 62.560159 0.712594 0.380340 -1.112878 -0.092779 0.048479 -0.146841 0.180334 0.070111 -0.086425 -0.076359 0.180561 0.104621 -0.146281 -0.032830 0.179111 9.162885 12.428057 2.928871 -3.144901 6.554699 -2.113644 8.505899 0.000005 288 O 8.211525 15.665837 2.571645 -0.194773 29.362178 0.40476534E+03 0.91431776E+04 7.878401 6.406500 -0.146766 2.059048 0.997735 23.836323 62.491353 0.713087 0.380250 -1.112981 -0.092631 -0.048211 0.147819 0.180984 -0.070235 0.086883 -0.076670 0.181307 0.105540 -0.146875 -0.032992 0.179866 9.152591 12.413159 -2.925274 3.141178 6.547702 -2.110916 8.496911 0.000004 289 O 11.707589 9.982213 11.120995 -0.195314 29.369072 0.40487902E+03 0.91460020E+04 7.877927 6.405969 -0.141075 2.060795 0.997732 23.841560 62.497359 0.713386 0.380081 -1.113152 -0.092279 0.048495 0.147004 0.180215 0.070026 0.086728 0.076684 0.180892 0.103857 -0.146457 -0.033063 0.179520 9.152309 12.411924 2.924511 3.141560 6.546570 2.111155 8.498433 0.000005 290 O 11.707581 7.116476 5.977706 -0.195258 29.393335 0.40530559E+03 0.91587899E+04 7.885102 6.411803 -0.147768 2.058512 0.997741 23.849259 62.544833 0.712593 0.380372 -1.112849 -0.092876 -0.048826 -0.147455 0.180978 -0.069899 -0.086546 0.076757 0.181411 0.105262 -0.146863 -0.032597 0.179460 9.160584 12.423522 -2.927576 -3.144051 6.553109 2.112964 8.505123 0.000004 291 O 9.268743 5.977696 9.982222 -0.194774 29.361925 0.40476204E+03 0.91430768E+04 7.878326 6.406452 -0.146755 2.059052 0.997735 23.836253 62.490910 0.713094 0.380248 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0.56176094E+04 0.23129736E+06 22.773070 20.502632 0.562588 1.816057 0.999814 87.936309 258.167412 0.530137 0.280607 -1.271576 0.000674 -0.006318 -0.006157 0.008848 0.005020 -0.005824 0.003837 -0.004320 0.004578 -0.010331 0.004702 0.005629 24.191708 21.058027 1.521361 -1.521970 25.758462 -5.052171 25.758634 0.000023 295 Sb 19.228291 14.790372 10.857675 1.999249 199.020699 0.56142192E+04 0.23110564E+06 22.759374 20.489845 0.560811 1.815683 0.999822 87.919182 258.025074 0.530598 0.280427 -1.271876 0.000014 0.006457 -0.006462 0.009135 -0.004725 -0.004711 -0.003053 -0.003862 0.003890 -0.008856 0.004343 0.004513 24.177588 21.048707 -1.526396 -1.526384 25.742022 5.046679 25.742036 0.000024 296 Sb 5.244085 2.308317 6.241026 1.997382 199.198658 0.56210361E+04 0.23145871E+06 22.771590 20.501352 0.564901 1.816457 0.999813 87.984406 258.265138 0.530480 0.280401 -1.271892 -0.000007 -0.006295 0.006291 0.008900 0.006017 0.006025 -0.003340 -0.003999 0.004033 -0.010859 0.004676 0.006183 24.190093 21.059308 1.526079 1.526083 25.755483 5.050958 25.755488 0.000024 297 F 14.188391 6.851435 13.923472 -0.472508 20.355955 0.32535645E+03 0.67974701E+04 5.743721 5.468841 0.817035 2.424255 0.996878 22.194556 51.828968 0.850464 0.344717 -1.167709 -0.068820 0.024177 -0.048285 0.087476 -0.008520 0.035695 -0.012793 0.015096 -0.009000 -0.033908 -0.009725 0.043633 5.937403 5.976413 -0.539941 1.232127 5.956788 -1.061333 5.879007 -0.000002 298 F 14.707209 5.167209 15.970187 -0.466279 20.148865 0.32284508E+03 0.67068167E+04 5.633292 5.400364 1.194546 2.563115 0.998496 21.804522 50.157298 0.870364 0.338753 -1.177210 -0.042178 -0.054282 0.063188 0.093372 0.024202 -0.017708 -0.033293 -0.017216 0.032650 -0.032461 -0.020923 0.053384 5.808940 5.247923 0.698246 -0.564298 5.670765 -1.375479 6.508133 -0.000003 299 F 17.276105 5.374104 15.400800 -0.472253 20.364089 0.32552544E+03 0.68020320E+04 5.746267 5.471058 0.813552 2.423150 0.996865 22.193951 51.835183 0.850087 0.344817 -1.167598 0.068361 -0.048090 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5.823620 1.349874 2.609120 0.999497 22.206523 51.446691 0.842160 0.338033 -1.181600 -0.000217 -0.065026 -0.064956 0.091912 0.000317 -0.000726 0.034195 -0.032234 0.032603 -0.023675 -0.021296 0.044971 6.008841 5.558722 -0.010310 0.010459 6.233597 -0.083187 6.234203 -0.000003 303 F 14.188373 10.247254 3.175229 -0.472253 20.363965 0.32552280E+03 0.68019623E+04 5.746239 5.471032 0.813576 2.423159 0.996865 22.193899 51.834980 0.850090 0.344817 -1.167599 -0.068363 -0.024453 0.048089 0.087087 0.008310 -0.035966 -0.012640 0.015634 -0.009153 -0.034095 -0.009759 0.043854 5.940145 5.979817 0.539906 -1.232790 5.958756 -1.061604 5.881861 -0.000002 304 F 14.707184 11.931480 1.128514 -0.465511 20.100166 0.32182585E+03 0.66801254E+04 5.623674 5.391352 1.208695 2.569246 0.998199 21.778481 50.070971 0.871238 0.338693 -1.177303 -0.041994 0.054110 -0.062890 0.092987 -0.024203 0.017813 -0.033661 -0.017019 0.032840 -0.032595 -0.021139 0.053735 5.798891 5.239234 -0.696799 0.563082 5.660951 -1.372087 6.496487 -0.000003 305 F 17.276082 11.724585 1.697901 -0.472510 20.355914 0.32535549E+03 0.67974443E+04 5.743708 5.468829 0.817050 2.424259 0.996878 22.194550 51.828912 0.850466 0.344716 -1.167710 0.068822 0.048286 -0.024180 0.087480 0.035694 -0.008520 -0.012793 0.012046 -0.018136 -0.033909 -0.009723 0.043632 5.937389 5.976395 1.232124 -0.539942 5.878999 -1.061334 5.956773 -0.000002 306 F 16.757271 9.677867 3.382123 -0.466280 20.149025 0.32284870E+03 0.67069124E+04 5.633328 5.400400 1.194530 2.563107 0.998496 21.804599 50.157590 0.870359 0.338754 -1.177209 0.042173 -0.063190 0.054285 0.093372 -0.017711 0.024206 -0.033292 -0.024938 0.009483 -0.032465 -0.020922 0.053387 5.808976 5.247949 -0.564302 0.698242 6.508185 -1.375490 5.670792 -0.000002 307 F 15.732225 9.500044 0.950688 -0.489221 17.498677 0.28326355E+03 0.57289068E+04 5.096502 5.036088 0.770179 2.379224 0.998830 22.628424 52.357914 0.901982 0.335759 -1.172892 0.000014 -0.079143 -0.079023 0.111840 0.001603 -0.001627 0.043235 -0.048570 0.048579 -0.033226 -0.026200 0.059426 5.080530 3.859870 0.040071 -0.040018 5.690549 0.680877 5.691171 -0.000003 308 F 15.732230 12.235834 3.686480 -0.491367 21.974446 0.37623585E+03 0.80949355E+04 5.934669 5.823631 1.349861 2.609114 0.999497 22.206544 51.446771 0.842159 0.338033 -1.181600 0.000218 0.064960 0.065024 0.091913 -0.000726 0.000317 0.034195 -0.032419 0.032048 -0.023676 -0.021296 0.044972 6.008853 5.558728 0.010461 -0.010313 6.234220 -0.083187 6.233612 -0.000003 309 F 20.772146 13.923468 10.247252 -0.472431 20.379486 0.32583881E+03 0.68103116E+04 5.749514 5.473910 0.814799 2.423162 0.996876 22.202742 51.864633 0.849803 0.344845 -1.167559 0.068452 -0.048260 -0.024003 0.087126 -0.035893 -0.008561 0.012528 0.012806 -0.018908 -0.033989 -0.009892 0.043881 5.943716 5.983186 -1.234253 -0.540946 5.885296 1.062858 5.962668 -0.000002 310 F 20.253335 15.970181 11.931474 -0.465513 20.101282 0.32186204E+03 0.66811369E+04 5.624187 5.391994 1.209478 2.569488 0.998193 21.778746 50.074328 0.871094 0.338735 -1.177254 0.041838 0.062812 0.054289 0.092968 0.017851 0.024173 0.033637 -0.025304 0.008112 -0.032692 -0.021049 0.053741 5.799322 5.239737 0.563031 0.696676 6.496711 1.372079 5.661517 -0.000002 311 F 17.684437 15.400794 11.724579 -0.472423 20.379406 0.32583710E+03 0.68102684E+04 5.749510 5.473904 0.814674 2.423125 0.996875 22.202646 51.864416 0.849801 0.344846 -1.167558 -0.068445 0.023999 0.048254 0.087116 -0.008563 -0.035895 0.012531 0.015847 -0.009773 -0.033996 -0.009887 0.043882 5.943714 5.983176 -0.540942 -1.234252 5.962667 1.062861 5.885298 -0.000002 312 F 18.203247 13.716574 9.677865 -0.465512 20.101350 0.32186340E+03 0.66811730E+04 5.624204 5.392009 1.209450 2.569478 0.998193 21.778765 50.074424 0.871092 0.338736 -1.177253 -0.041837 -0.054288 -0.062811 0.092966 0.024174 0.017851 0.033637 -0.016705 0.033905 -0.032694 -0.021048 0.053742 5.799340 5.239748 0.696678 0.563035 5.661530 1.372086 6.496742 -0.000003 313 F 19.228289 16.148011 9.500038 -0.488853 17.500908 0.28331247E+03 0.57302128E+04 5.097450 5.036960 0.771527 2.379609 0.998790 22.627426 52.359115 0.901776 0.335817 -1.172827 -0.000000 0.078503 -0.078501 0.111018 -0.001823 -0.001823 -0.043862 -0.048863 0.048866 -0.033667 -0.026483 0.060150 5.081522 3.860438 -0.040091 -0.040090 5.692063 -0.681342 5.692065 -0.000003 314 F 19.228293 13.412213 12.235830 -0.491273 21.977724 0.37630638E+03 0.80968647E+04 5.935354 5.824285 1.398912 2.622988 0.999463 22.208497 51.453277 0.842085 0.338045 -1.181584 0.000000 -0.064772 0.064770 0.091600 0.000405 0.000409 -0.034416 -0.032075 0.032083 -0.023857 -0.021251 0.045108 6.009561 5.559283 -0.010554 -0.010554 6.234700 0.083116 6.234699 -0.000003 315 F 6.787942 3.175221 6.851449 -0.472131 20.373463 0.32570283E+03 0.68067849E+04 5.748566 5.472995 0.813362 2.422977 0.996883 22.197320 51.850002 0.849818 0.344874 -1.167530 0.068318 0.048095 0.023933 0.086909 0.035741 0.008540 0.012773 0.012299 -0.018452 -0.033925 -0.009806 0.043731 5.942728 5.982126 1.233919 0.540334 5.884189 1.062700 5.961869 -0.000002 316 F 6.269125 1.128508 5.167227 -0.465070 20.097858 0.32179215E+03 0.66793021E+04 5.623668 5.391475 1.204594 2.567944 0.998246 21.774781 50.063253 0.871123 0.338744 -1.177250 0.041560 -0.062598 -0.053704 0.092357 -0.018035 -0.024366 0.033609 -0.025057 0.009208 -0.032661 -0.021253 0.053914 5.798806 5.239399 -0.563005 -0.696712 6.496148 1.372048 5.660871 -0.000003 317 F 3.700228 1.697895 5.374122 -0.472135 20.373468 0.32570304E+03 0.68067897E+04 5.748560 5.472991 0.813434 2.422998 0.996883 22.197374 51.850112 0.849819 0.344873 -1.167531 -0.068323 -0.023935 -0.048097 0.086915 0.008535 0.035740 0.012772 0.015380 -0.009212 -0.033922 -0.009807 0.043729 5.942719 5.982120 0.540333 1.233914 5.961853 1.062696 5.884184 -0.000002 318 F 18.203245 3.382115 7.420836 -0.465071 20.097870 0.32179237E+03 0.66793083E+04 5.623670 5.391477 1.204578 2.567938 0.998247 21.774794 50.063295 0.871123 0.338744 -1.177250 -0.041560 0.053705 0.062597 0.092357 -0.024364 -0.018036 0.033609 -0.017131 0.032988 -0.032660 -0.021254 0.053914 5.798808 5.239404 -0.696711 -0.563008 5.660868 1.372047 6.496152 -0.000003 319 F 5.244087 0.950678 7.598663 -0.488655 17.501887 0.28333513E+03 0.57308121E+04 5.097740 5.037296 0.768022 2.378382 0.998792 22.626898 52.359326 0.901705 0.335835 -1.172806 0.000000 -0.078393 0.078392 0.110864 0.001629 0.001629 -0.043883 -0.048914 0.048919 -0.033506 -0.026682 0.060188 5.081760 3.860734 0.040069 0.040070 5.692272 -0.681052 5.692274 -0.000003 320 F 5.244083 3.686476 4.862871 -0.490924 21.961156 0.37592228E+03 0.80865087E+04 5.932052 5.821249 1.405130 2.625484 0.999467 22.200418 51.427358 0.842321 0.338038 -1.181594 0.000001 0.064651 -0.064649 0.091429 -0.000764 -0.000759 -0.034456 -0.031871 0.031878 -0.024222 -0.020858 0.045081 6.006025 5.556283 0.010508 0.010508 6.230895 0.083120 6.230897 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000000 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= 70532 The rms potential error without charges in kcal/mol is= 4.39812 The rms potential error with partial charges in kcal/mol is= 1.21699 The RRMSE value at monopole order= 0.27671 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.19815 The RRMSE value at monopole order with cloud penetration is= 0.27242 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.69196 The RRMSE value at dipole order= 0.15733 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.66813 The RRMSE value at dipole order with cloud penetration= 0.15191 ****************************************************** 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.