159 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.306500 0.000000 0.000000 }, { -2.768835 16.898464 0.000000 }, { 2.768835 8.449237 14.634496 }] Ni 6.101345 13.759406 0.924315 0.863929 Ni 7.477263 11.605447 13.713254 0.851124 Ni 0.563679 2.370010 2.256347 0.866341 Ni 4.708429 22.971776 12.361759 0.851721 Ni 3.332513 9.218285 11.453835 0.866052 Ni 1.939594 16.118179 3.193979 0.850681 H 4.065754 11.408153 0.237079 0.134569 H 7.381156 19.492383 13.443248 0.117453 H 0.924514 20.326322 12.715914 0.135690 H 1.986085 19.532939 13.542763 0.122278 H 5.615747 10.685744 1.672723 0.118954 H -1.192260 11.136933 1.617112 0.117536 H 3.836773 16.169300 14.419369 0.118136 H 4.302489 9.164882 1.362472 0.165895 H 3.920390 7.798641 0.693675 0.157473 H 6.676765 17.565958 14.479370 0.164623 H 0.689162 10.619840 1.573208 0.165401 H 1.196689 10.678139 0.090734 0.178293 H 1.746579 9.580585 1.066855 0.165067 H 3.380746 13.931098 13.703742 0.167214 H 2.502749 14.217527 12.437858 0.166593 H 1.897206 13.426679 13.649594 0.171021 H 8.261646 14.253014 12.958846 0.122991 H 7.141099 15.168066 13.539836 0.116748 H 6.046024 5.768291 1.400521 0.130885 H 4.963687 4.822822 2.025414 0.148811 H 5.518009 13.933633 14.375465 0.142915 H 3.225967 5.912773 1.179540 0.122892 H 6.834589 2.950473 4.636208 0.135276 H 4.612322 18.794474 5.666477 0.119123 H 6.462179 17.747614 5.307932 0.135914 H -0.782750 18.860378 5.581597 0.124709 H 8.384581 4.554983 4.544011 0.121297 H 1.576574 4.281227 4.181076 0.117191 H 1.067938 21.301362 8.056290 0.118803 H 7.071324 5.046728 6.016241 0.165287 H 6.689225 5.150654 7.533839 0.154389 H 3.907930 20.654995 6.816748 0.164783 H 3.457996 4.501752 4.650843 0.164578 H 3.965524 3.188742 5.341591 0.177298 H 4.515414 4.582865 5.804041 0.165269 H 0.611912 21.800712 10.352442 0.167067 H -0.266085 20.561210 10.737330 0.165728 H 7.434871 22.006028 10.816356 0.169633 H 5.492811 20.994655 10.446103 0.123134 H 4.372264 21.040281 9.363151 0.115363 H 8.814859 6.777977 8.938750 0.131073 H 7.732522 7.791885 9.445104 0.148926 H 2.749174 22.381174 10.014386 0.142248 H 5.994802 6.514361 8.924116 0.123270 H 1.296922 10.989074 9.761209 0.137494 H 1.843490 12.408546 10.159267 0.118791 H 3.693347 12.621467 11.245147 0.135730 H 4.754918 12.302085 10.144633 0.122766 H 2.846915 10.106974 8.417762 0.118350 H 4.345408 9.929540 8.836309 0.115979 H 6.605606 13.224740 6.793333 0.117387 H 1.533657 11.136090 7.255783 0.164464 H 1.151558 12.398405 6.406982 0.156271 H 1.139098 12.474449 7.972873 0.164063 H 6.226830 10.226108 8.410445 0.165009 H 6.734357 11.480820 9.202171 0.176837 H 7.284247 11.184251 7.763600 0.165014 H 6.149578 14.963592 5.212807 0.167571 H 5.271581 15.916665 6.093804 0.165505 H 4.666037 15.262694 4.803042 0.167888 H 2.723978 15.447733 5.864043 0.122956 H 1.603431 14.487055 6.366006 0.115422 H 3.277191 12.801433 4.295225 0.130646 H 2.194853 12.732994 3.163978 0.149658 H -0.019659 14.380595 4.879141 0.141310 H 0.457134 12.920567 4.530840 0.122241 C 6.947557 21.573429 13.608618 0.665723 C 7.423519 20.146354 14.157411 -0.315300 C 1.440347 20.333926 13.539836 -0.291429 C 2.375659 21.535407 13.490078 0.640905 C 6.379945 10.792204 1.084416 -0.160152 C 6.770350 9.428498 0.540013 -0.056140 C -0.178037 9.131930 0.389278 0.144016 C 2.933026 16.377151 14.480834 -0.268224 C 2.024295 15.451960 14.016920 0.160866 C 8.961884 15.634464 14.227657 -0.049353 C 5.817595 8.417125 0.181468 0.079779 C 4.349836 8.645254 0.556111 -0.524764 C 0.974905 10.095143 0.822459 -0.515034 C 2.495273 14.133880 13.393491 -0.517883 C 7.934370 14.661112 13.776915 -0.155347 C 5.547634 4.949561 1.261494 -0.283230 C 6.478793 3.839331 1.197102 0.607388 C 2.854667 3.879888 1.047830 0.615434 C 3.304048 5.228385 0.497573 -0.300513 C 4.178722 17.897165 3.781554 0.668290 C 4.654685 19.085972 4.743040 -0.320256 C -1.328487 18.457349 4.889385 -0.295911 C -0.393175 17.813517 3.873751 0.645804 C 0.842280 3.992264 4.745967 -0.165019 C 1.232685 4.202650 6.199173 -0.055529 C 2.590798 4.220394 6.531376 0.144150 C 0.164191 21.250666 7.845553 -0.268261 C -0.744540 21.311501 8.878749 0.158077 C 6.193049 21.402753 8.615328 -0.047714 C 8.586430 4.397828 7.254320 0.079819 C 7.118671 4.608213 6.869432 -0.520740 C 3.743740 4.113933 5.480619 -0.513609 C -0.273561 21.430636 10.331954 -0.514500 C 5.165535 21.499074 9.683646 -0.153316 C 8.316469 7.066941 9.717305 -0.283077 C 9.247628 7.566291 10.710988 0.608882 C 5.623502 7.416740 10.750501 0.617910 C 6.072883 6.265954 9.857797 -0.301531 C 9.716391 11.224809 11.878820 0.668157 C 1.885853 11.463077 10.368540 -0.321205 C 4.209181 11.904127 10.839771 -0.293282 C 5.144493 11.346478 11.905162 0.644087 C 3.611113 10.563233 8.804113 -0.158517 C 4.001518 11.716553 7.895311 -0.055764 C 5.359631 11.995377 7.713843 0.143324 C 5.701858 13.067585 6.942605 -0.266219 C 4.793127 13.931941 6.373323 0.157032 C 3.424216 13.658186 6.426007 -0.047075 C 3.048762 12.532748 7.198709 0.079391 C 1.581004 12.094233 7.208953 -0.521212 C 6.512573 11.138625 8.331419 -0.513175 C 5.264105 15.130887 5.543547 -0.512802 C 2.396702 14.535216 5.808431 -0.153645 C 2.778800 13.331199 3.655697 -0.284196 C 3.709959 13.942079 2.726407 0.608451 C 0.085833 14.051074 2.836165 0.618648 C 0.535215 13.853362 4.279127 -0.298974 N 6.037717 11.798508 0.026342 -0.012266 N 4.730274 5.094042 0.062928 -0.033155 N 8.806552 2.572793 4.403520 -0.009857 N 7.499109 5.956712 10.191463 -0.034483 N 3.268885 10.976401 10.204634 -0.010892 N 1.961441 14.296947 4.380105 -0.033668 O 7.460898 22.498620 14.054970 -0.488991 O 5.998954 21.441620 12.824209 -0.586269 O 2.091577 22.478342 14.245218 -0.532784 O 3.229567 21.553150 12.587130 -0.555323 O 7.389186 3.773428 2.104441 -0.542085 O 6.222953 2.817819 0.384887 -0.533057 O 1.871177 3.935653 1.841020 -0.558263 O 3.333121 2.833028 0.540013 -0.500994 O 4.692064 17.821121 2.757139 -0.490800 O 3.230120 17.283750 4.287907 -0.586189 O -0.677258 17.996020 2.679576 -0.534925 O 0.460733 17.022669 4.309859 -0.557204 O 1.851520 8.385021 10.314393 -0.542664 O 8.991788 7.373649 12.001750 -0.534431 O 4.640012 8.075779 10.305612 -0.558739 O 6.101956 7.500387 11.911016 -0.502849 O 1.923233 10.375661 12.456883 -0.490709 O 8.767789 11.970031 12.156876 -0.586756 O 4.860411 10.221040 12.344197 -0.534786 O 5.998401 12.119583 12.372003 -0.556485 O 4.620351 13.189252 2.215663 -0.541219 O 3.454118 15.156233 2.247859 -0.533983 O -0.897657 13.336269 2.487864 -0.559532 O 0.564287 15.014286 2.183467 -0.502873 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Ni 6.101345 13.759406 0.924315 0.863929 88.811591 0.18036003E+04 0.55826266E+05 14.826271 12.699925 0.869540 2.187259 0.993166 42.744918 108.343207 0.590085 0.335346 -1.217760 0.000107 0.157511 0.061022 0.168919 0.021034 0.009145 -0.015742 -0.103460 -0.074949 -0.049601 -0.020728 0.070329 17.294213 20.688095 0.114959 -0.130928 11.069756 3.231238 20.124789 1.763105 2 Ni 7.477263 11.605447 13.713254 0.851124 91.066052 0.18470615E+04 0.57532135E+05 15.080899 12.843100 0.882039 2.186360 0.993438 43.164871 109.872405 0.587202 0.334880 -1.217775 -0.010997 -0.155121 -0.062358 0.167547 -0.019922 0.000846 -0.007381 -0.132842 -0.082921 -0.055526 -0.028134 0.083660 17.681652 21.921832 0.460757 0.074981 10.863489 3.461443 20.259637 1.770473 3 Ni 0.563679 2.370010 2.256347 0.866341 88.703239 0.18008347E+04 0.55721493E+05 14.820974 12.695444 0.851915 2.182995 0.993024 42.696605 108.216174 0.589799 0.335624 -1.217460 -0.000167 -0.026537 -0.165548 0.167661 -0.002326 -0.022871 0.046416 -0.050568 0.082171 -0.049695 -0.020238 0.069933 17.287516 20.682959 -0.171969 -0.033359 15.060155 -5.533755 16.119433 1.763689 4 Ni 4.708429 22.971776 12.361759 0.851721 91.123924 0.18483333E+04 0.57585847E+05 15.093601 12.852289 0.867530 2.182202 0.993405 43.162095 109.904931 0.586622 0.335129 -1.217460 -0.010980 0.023651 0.163998 0.166058 0.011007 0.016823 0.050521 -0.057219 0.142948 -0.055396 -0.028661 0.084057 17.698421 21.947399 -0.163131 -0.437925 14.925818 -5.805534 16.222046 1.770017 5 Ni 3.332513 9.218285 11.453835 0.866052 88.621244 0.17988505E+04 0.55642646E+05 14.808388 12.685759 0.852263 2.183392 0.993090 42.685747 108.158270 0.590234 0.335482 -1.217635 -0.000199 -0.130601 0.105435 0.167848 -0.018424 0.014272 -0.029770 -0.021706 0.166427 -0.049192 -0.020575 0.069767 17.271986 20.661170 0.056324 0.166558 20.631992 2.302902 10.522796 1.761614 6 Ni 1.939594 16.118179 3.193979 0.850681 91.187641 0.18500284E+04 0.57651432E+05 15.098117 12.856592 0.879480 2.185345 0.993444 43.184644 109.971789 0.586637 0.335046 -1.217545 -0.011552 0.130950 -0.103470 0.167294 0.009201 -0.017013 -0.043065 -0.045211 0.180249 -0.055409 -0.028372 0.083781 17.703190 21.950727 -0.297580 0.360873 20.933210 2.339873 10.225634 1.771559 7 H 4.065754 11.408153 0.237079 0.134569 0.959604 0.73569666E+01 0.71651674E+02 1.689792 1.648042 -1.182549 2.325610 0.994767 3.659888 10.647161 0.454265 1.384424 -0.686164 -0.018271 -0.007183 0.022642 0.029968 -0.001501 -0.003822 -0.002850 0.021136 0.005479 -0.012303 0.001087 0.011216 1.715143 1.781386 0.104531 -0.323171 1.608460 -0.176842 1.755582 -0.000136 8 H 7.381156 19.492383 13.443248 0.117453 1.197610 0.10001411E+02 0.10334553E+03 1.839238 1.829886 -1.029749 2.383363 0.996935 3.627159 10.262081 0.472126 1.255503 -0.715614 -0.000210 -0.017551 -0.020192 0.026754 -0.002863 0.002197 0.009745 0.008424 0.002045 -0.012807 0.004652 0.008155 1.832778 1.618421 0.033213 0.024406 1.980228 0.182966 1.899683 0.002276 9 H 0.924514 20.326322 12.715914 0.135690 1.034557 0.80237688E+01 0.79370246E+02 1.741360 1.691320 -1.078235 2.373809 0.996032 3.601680 10.349792 0.463151 1.336916 -0.696446 -0.016527 0.001762 -0.020585 0.026458 -0.001068 -0.001247 -0.001166 0.006056 0.012900 -0.005551 0.000782 0.004770 1.769680 1.809004 -0.048766 0.383032 1.408326 -0.207949 2.091711 0.000205 10 H 1.986085 19.532939 13.542763 0.122278 1.220914 0.97286949E+01 0.10061873E+03 1.911373 1.836680 -1.198001 2.297469 0.996671 3.803134 11.043296 0.455447 1.300300 -0.703845 0.017077 -0.018979 0.002311 0.025636 -0.007239 -0.004554 0.002697 0.010500 0.017429 -0.011854 0.000644 0.011210 1.959580 1.912234 -0.461465 0.074270 2.385870 -0.301394 1.580636 0.001228 11 H 5.615747 10.685744 1.672723 0.118954 1.209502 0.95407679E+01 0.97390872E+02 1.849141 1.781918 -1.082768 2.364525 0.996107 3.582638 10.061186 0.480781 1.248026 -0.716974 -0.021481 -0.005189 0.022041 0.031212 -0.001004 -0.002875 -0.009661 0.004597 0.030131 -0.012102 -0.002535 0.014637 1.880093 2.119998 0.080697 -0.335983 1.729654 0.041007 1.790626 -0.000011 12 H -1.192260 11.136933 1.617112 0.117536 1.186014 0.90344007E+01 0.91638427E+02 1.862565 1.758629 -1.273230 2.267038 0.994839 3.771596 10.812580 0.470378 1.283750 -0.706764 0.021794 0.009132 0.017933 0.029665 0.002691 0.001104 -0.006793 0.002457 0.023810 -0.009357 -0.001461 0.010818 1.929802 2.178923 0.241383 0.379723 1.841885 0.322149 1.768598 0.000559 13 H 3.836773 16.169300 14.419369 0.118136 1.028847 0.73121613E+01 0.69985835E+02 1.662226 1.563253 -0.876988 2.461288 0.999095 3.400128 9.309821 0.510620 1.253268 -0.714717 0.027732 -0.006136 -0.000213 0.028403 -0.000471 0.000148 0.007849 0.003081 -0.028335 -0.013210 0.006112 0.007099 1.703382 2.279743 -0.197994 -0.001468 1.593546 0.092492 1.236857 0.000050 14 H 4.302489 9.164882 1.362472 0.165895 0.972733 0.71829898E+01 0.67756786E+02 1.555394 1.512984 -0.897464 2.469855 0.999361 3.083154 8.109053 0.543330 1.195074 -0.730598 0.006660 0.006863 0.014907 0.017710 -0.000176 0.001030 0.003269 -0.001230 0.022888 -0.004789 -0.003819 0.008608 1.560426 1.380654 0.039882 -0.036154 1.690528 0.335698 1.610098 0.000029 15 H 3.920390 7.798641 0.693675 0.157473 0.951960 0.64303892E+01 0.59843554E+02 1.607072 1.481305 -1.063838 2.386477 0.997864 3.327662 9.104745 0.514332 1.279625 -0.708120 0.001048 -0.016569 0.002174 0.016743 -0.000829 0.000152 -0.001976 -0.004822 -0.005703 -0.002574 -0.001571 0.004145 1.683826 1.503443 0.355846 -0.077775 2.343661 -0.079768 1.204373 0.000095 16 H 6.676765 17.565958 14.479370 0.164623 1.002600 0.75780348E+01 0.73110133E+02 1.641073 1.595745 -0.918261 2.457676 0.999029 3.272056 8.966429 0.503829 1.260090 -0.714440 -0.001976 0.007910 -0.015773 0.017756 -0.002528 0.005998 -0.003186 0.001478 0.019383 -0.006113 -0.004450 0.010563 1.657176 1.618388 -0.208406 0.215527 1.815888 -0.328865 1.537251 0.000077 17 H 0.689162 10.619840 1.573208 0.165401 0.919518 0.66046803E+01 0.61179124E+02 1.510893 1.459035 -0.863367 2.482639 0.999741 3.073584 8.084406 0.547071 1.208679 -0.726494 -0.009588 0.005568 0.010297 0.015131 0.000854 -0.004098 0.000507 0.000938 0.008457 -0.004028 -0.001420 0.005448 1.527828 1.451038 -0.141358 -0.120746 1.531221 0.373581 1.601225 0.000063 18 H 1.196689 10.678139 0.090734 0.178293 0.848811 0.61656966E+01 0.56769696E+02 1.499378 1.465222 -0.733421 2.559506 0.999989 3.087964 8.398667 0.509467 1.305738 -0.704686 0.001502 0.009426 -0.014400 0.017276 0.001095 -0.001318 -0.002574 -0.004602 0.007365 -0.003883 -0.000899 0.004782 1.509006 1.425498 0.114399 -0.093604 1.587917 -0.351423 1.513604 -0.000009 19 H 1.746579 9.580585 1.066855 0.165067 0.949287 0.65518639E+01 0.60618945E+02 1.547216 1.454563 -0.887452 2.475325 0.999278 3.098452 8.167368 0.546677 1.210965 -0.725543 0.008241 -0.011927 0.002330 0.014683 -0.001894 0.003463 -0.001127 -0.004302 -0.010485 -0.005742 0.000441 0.005301 1.588413 2.019931 -0.371302 0.151898 1.526041 -0.056508 1.219268 0.000005 20 H 3.380746 13.931098 13.703742 0.167214 0.815318 0.56252865E+01 0.50934518E+02 1.493139 1.422384 -0.749355 2.545923 0.999633 3.178972 8.749564 0.501555 1.348715 -0.694683 0.010729 -0.003406 0.010149 0.015156 -0.002621 0.004749 0.000390 -0.003741 -0.009249 -0.007004 0.001654 0.005350 1.527749 2.005843 -0.193616 0.233637 1.303385 0.010951 1.274020 0.000014 21 H 2.502749 14.217527 12.437858 0.166593 1.000927 0.74980520E+01 0.71738960E+02 1.614415 1.568719 -0.760785 2.533329 0.999776 3.117075 8.350179 0.520147 1.230759 -0.722746 -0.003455 0.004505 -0.012300 0.013547 -0.000554 0.001755 -0.003920 -0.002190 0.017056 -0.004267 -0.003393 0.007659 1.624472 1.339437 -0.041468 -0.094283 1.396142 0.133761 2.137836 0.000114 22 H 1.897206 13.426679 13.649594 0.171021 0.859228 0.62777420E+01 0.59522523E+02 1.645222 1.580289 -1.432238 2.226219 0.993094 3.706662 11.095118 0.433040 1.491766 -0.664884 -0.011874 -0.011352 0.006891 0.017814 -0.003359 -0.005728 0.000245 0.000641 -0.011133 -0.007492 0.000213 0.007279 1.680692 1.762984 0.374204 -0.176945 1.861565 -0.080078 1.417526 -0.000321 23 H 8.261646 14.253014 12.958846 0.122991 1.245342 0.96835625E+01 0.99489188E+02 1.903361 1.807242 -1.201393 2.309018 0.995537 3.652332 10.382831 0.471343 1.264820 -0.712622 0.014070 -0.011785 -0.031206 0.036203 0.001342 -0.002968 -0.001579 0.002506 0.034034 -0.007513 -0.004542 0.012055 1.958676 1.812892 -0.166536 -0.287128 1.918752 0.500823 2.144385 0.001150 24 H 7.141099 15.168066 13.539836 0.116748 1.148017 0.88940637E+01 0.88843920E+02 1.766560 1.706751 -0.767682 2.512037 0.999157 3.392690 9.299307 0.499238 1.228206 -0.722817 -0.023949 0.020074 -0.009769 0.032741 -0.004257 0.004323 -0.009450 0.000031 -0.008033 -0.010383 -0.001924 0.012307 1.791780 2.064589 -0.284467 0.070394 1.838558 -0.013607 1.472193 0.000454 25 H 6.046024 5.768291 1.400521 0.130885 1.172722 0.93909248E+01 0.95929319E+02 1.840601 1.791447 -1.071234 2.363178 0.997757 3.634127 10.366232 0.467877 1.281536 -0.708924 0.015286 0.019345 0.003853 0.024954 -0.000090 0.006349 0.006488 0.005716 0.000689 -0.009546 0.000054 0.009492 1.872246 1.768422 0.391626 0.024278 2.313700 -0.134866 1.534616 0.001263 26 H 4.963687 4.822822 2.025414 0.148811 0.937179 0.70840082E+01 0.67713818E+02 1.617638 1.582096 -0.850229 2.493019 0.998772 3.331332 9.314805 0.483604 1.325006 -0.700189 -0.018517 -0.006158 0.022324 0.029651 -0.001150 -0.001603 -0.006335 0.002456 0.019393 -0.007867 -0.001584 0.009452 1.636508 1.767127 0.077752 -0.307884 1.344701 -0.187172 1.797697 -0.000156 27 H 5.518009 13.933633 14.375465 0.142915 0.996966 0.75477808E+01 0.73970332E+02 1.736382 1.670403 -1.243823 2.303786 0.994283 3.641517 10.621285 0.450831 1.386291 -0.686043 -0.014396 0.005281 -0.023645 0.028182 -0.000199 -0.000271 -0.005249 0.012430 0.013636 -0.010344 0.003933 0.006411 1.776689 1.989023 -0.086940 0.411962 1.515060 -0.115967 1.825986 -0.000099 28 H 3.225967 5.912773 1.179540 0.122892 1.135929 0.90738605E+01 0.91473003E+02 1.773399 1.739538 -1.023126 2.391479 0.997314 3.522705 9.832191 0.485846 1.250567 -0.716587 -0.001643 0.015994 0.021940 0.027201 0.003070 0.000615 0.010395 0.010389 0.004175 -0.013523 0.003738 0.009785 1.782951 1.615836 0.008932 -0.048349 2.004717 0.237793 1.728301 0.001750 29 H 6.834589 2.950473 4.636208 0.135276 0.961930 0.73851769E+01 0.72037266E+02 1.696273 1.654161 -1.202387 2.317115 0.994475 3.672537 10.712572 0.451943 1.389396 -0.685150 -0.017884 0.023013 -0.005031 0.029576 -0.002459 0.003308 -0.004407 0.009122 -0.031412 -0.012255 0.000951 0.011304 1.721839 1.788468 -0.333800 0.071360 1.879380 0.025247 1.497668 -0.000137 30 H 4.612322 18.794474 5.666477 0.119123 1.193880 0.99636393E+01 0.10287582E+03 1.836952 1.827689 -1.032790 2.382725 0.996905 3.620583 10.245359 0.471838 1.257240 -0.715242 -0.000201 -0.008688 0.024573 0.026065 0.003446 0.001258 -0.006862 0.012993 0.015443 -0.012653 0.004729 0.007924 1.830514 1.616700 0.004335 -0.040639 1.759708 -0.056491 2.115136 0.002272 31 H 6.462179 17.747614 5.307932 0.135914 1.033177 0.80101731E+01 0.79189988E+02 1.738605 1.688917 -1.073857 2.375409 0.996132 3.598639 10.332872 0.463951 1.335383 -0.696753 -0.016691 -0.019075 0.008398 0.026702 -0.000983 0.001392 -0.003357 -0.002017 -0.011292 -0.005301 0.000474 0.004828 1.766747 1.806005 0.354737 -0.148777 2.096935 -0.191272 1.397300 0.000204 32 H -0.782750 18.860378 5.581597 0.124709 1.215379 0.96760393E+01 0.99949907E+02 1.906476 1.832427 -1.198789 2.297999 0.996682 3.793299 11.012021 0.455653 1.301328 -0.703625 0.016653 0.011361 0.014257 0.024692 -0.000543 0.008511 -0.007335 0.002660 -0.005570 -0.011525 0.000171 0.011354 1.954310 1.907283 0.293637 0.360685 2.037412 0.496938 1.918235 0.001226 33 H 8.384581 4.554983 4.544011 0.121297 1.199035 0.94363618E+01 0.96049259E+02 1.837482 1.771365 -1.072964 2.369558 0.996241 3.566072 9.996493 0.482585 1.246932 -0.717215 -0.020806 0.020999 -0.006661 0.030302 -0.001972 0.002287 -0.002616 -0.016510 -0.033493 -0.011909 -0.002484 0.014394 1.868002 2.105741 -0.327471 0.096415 1.728897 -0.046322 1.769366 -0.000011 34 H 1.576574 4.281227 4.181076 0.117191 1.186828 0.90448485E+01 0.91780193E+02 1.864178 1.760292 -1.272910 2.267291 0.994655 3.774459 10.826473 0.469850 1.284693 -0.706563 0.022363 0.011058 -0.016869 0.030116 -0.000640 -0.002852 -0.002070 -0.013675 -0.023641 -0.009405 -0.001608 0.011013 1.931414 2.179768 0.208307 -0.398768 1.509507 -0.129472 2.104968 0.000560 35 H 1.067938 21.301362 8.056290 0.118803 1.027738 0.73042364E+01 0.69908474E+02 1.662908 1.563895 -0.878922 2.461122 0.999071 3.399021 9.314277 0.509659 1.255658 -0.714199 0.027220 0.002938 0.005691 0.027964 0.000312 -0.000037 0.001743 0.019594 0.019862 -0.013265 0.006491 0.006774 1.704074 2.280696 0.097754 0.172215 1.246368 0.108274 1.585158 0.000048 36 H 7.071324 5.046728 6.016241 0.165287 0.978936 0.72415144E+01 0.68453402E+02 1.562502 1.519531 -0.908716 2.463886 0.999274 3.092610 8.144795 0.541900 1.195697 -0.730440 0.006410 0.009406 -0.013598 0.017733 0.001055 -0.000440 -0.006217 -0.007159 0.006917 -0.004979 -0.003689 0.008668 1.567614 1.386206 -0.051638 -0.016313 1.344968 -0.134277 1.971668 0.000028 37 H 6.689225 5.150654 7.533839 0.154389 0.957150 0.64692430E+01 0.60259030E+02 1.608785 1.482558 -1.050526 2.390840 0.997845 3.334198 9.108503 0.516103 1.274092 -0.709321 0.000416 0.010964 0.014580 0.018248 0.000503 0.000696 0.002964 -0.002874 0.000808 -0.002295 -0.001626 0.003921 1.685791 1.504748 -0.245823 -0.270122 1.559919 0.534524 1.992704 0.000095 38 H 3.907930 20.654995 6.816748 0.164783 1.003279 0.75845889E+01 0.73198619E+02 1.642769 1.597194 -0.929678 2.452459 0.998979 3.273240 8.975001 0.503177 1.261289 -0.714179 -0.001131 -0.017602 0.001394 0.017693 0.006612 -0.000726 -0.002801 -0.008865 -0.012604 -0.006170 -0.004427 0.010597 1.658926 1.619780 0.291749 0.072805 1.894532 0.285487 1.462465 0.000075 39 H 3.457996 4.501752 4.650843 0.164578 0.919244 0.65999826E+01 0.61100165E+02 1.507760 1.456261 -0.853683 2.485987 0.999760 3.072710 8.069160 0.549085 1.204944 -0.727349 -0.009303 0.006265 -0.009789 0.014888 -0.004040 0.001631 -0.002318 -0.002575 -0.000049 -0.004233 -0.001429 0.005662 1.524543 1.448096 -0.033721 0.181977 1.258036 -0.216342 1.867496 0.000063 40 H 3.965524 3.188742 5.341591 0.177298 0.851592 0.61887968E+01 0.57008875E+02 1.499260 1.465191 -0.727331 2.560659 0.999994 3.091965 8.398595 0.511159 1.300810 -0.705684 0.001666 -0.017512 -0.001255 0.017636 -0.001941 -0.000461 0.000665 -0.007753 -0.002621 -0.003927 -0.000944 0.004871 1.508860 1.425628 -0.138299 -0.052307 1.835868 0.207835 1.265084 -0.000009 41 H 4.515414 4.582865 5.804041 0.165269 0.946633 0.65282326E+01 0.60327286E+02 1.542055 1.450185 -0.876405 2.480090 0.999268 3.093790 8.141998 0.548663 1.208043 -0.726204 0.008058 0.008119 0.008612 0.014319 0.004080 0.000198 0.003890 0.000523 0.003330 -0.005838 0.000228 0.005611 1.582873 2.011764 0.315328 0.244097 1.340864 0.160174 1.395990 0.000005 42 H 0.611912 21.800712 10.352442 0.167067 0.816606 0.56373597E+01 0.51089470E+02 1.496956 1.425676 -0.752609 2.545127 0.999621 3.184594 8.779205 0.499866 1.352063 -0.694005 0.010569 0.010468 -0.001952 0.015003 0.005467 -0.000215 0.002434 0.001950 0.005851 -0.006986 0.001745 0.005241 1.531812 2.012359 0.300579 0.051076 1.274665 0.007280 1.308412 0.000012 43 H -0.266085 20.561210 10.737330 0.165728 1.003419 0.75197347E+01 0.71988458E+02 1.616102 1.570145 -0.756969 2.534432 0.999793 3.120923 8.359170 0.520400 1.229443 -0.723039 -0.003736 -0.013065 0.002539 0.013824 0.001936 -0.000143 -0.001357 -0.011367 -0.010143 -0.004322 -0.003538 0.007860 1.626231 1.340383 -0.060992 0.083175 1.839192 -0.389020 1.699119 0.000112 44 H 7.434871 22.006028 10.816356 0.169633 0.862621 0.63077887E+01 0.59875412E+02 1.649060 1.583632 -1.432660 2.225848 0.993054 3.715364 11.125401 0.432785 1.490948 -0.665014 -0.012017 0.012021 0.006452 0.018181 -0.003200 0.005628 0.002265 0.005060 0.001325 -0.007445 0.000254 0.007190 1.684759 1.767543 -0.341997 -0.236816 1.601548 0.233398 1.685185 -0.000322 45 H 5.492811 20.994655 10.446103 0.123134 1.243663 0.96672534E+01 0.99274993E+02 1.901263 1.805459 -1.198425 2.310315 0.995503 3.649241 10.369974 0.471700 1.264455 -0.712708 0.013894 -0.020994 0.025531 0.035855 -0.003376 0.000077 -0.007165 -0.012218 -0.010348 -0.007642 -0.004252 0.011895 1.956410 1.811072 -0.164987 0.287179 1.652559 -0.347441 2.405599 0.001147 46 H 4.372264 21.040281 9.363151 0.115363 1.148593 0.88959779E+01 0.88828847E+02 1.763547 1.704010 -0.752340 2.517524 0.999286 3.394010 9.287817 0.501146 1.224001 -0.723754 -0.024475 -0.018756 -0.012960 0.033449 0.005810 0.001013 0.006480 -0.005309 -0.023793 -0.010523 -0.001663 0.012186 1.788660 2.060650 0.202574 0.210540 1.573006 0.164877 1.732324 0.000451 47 H 8.814859 6.777977 8.938750 0.131073 1.176916 0.94341130E+01 0.96492384E+02 1.845921 1.796284 -1.087909 2.356182 0.997632 3.639621 10.392436 0.466911 1.282568 -0.708699 0.015203 -0.006629 -0.018472 0.024825 0.005896 -0.003194 -0.004761 0.008645 0.010372 -0.009720 -0.000081 0.009802 1.877830 1.773452 -0.175705 -0.353067 1.851579 0.406853 2.008458 0.001261 48 H 7.732522 7.791885 9.445104 0.148926 0.939445 0.71053468E+01 0.67968388E+02 1.619998 1.584213 -0.844062 2.495673 0.998856 3.335734 9.330369 0.483405 1.324565 -0.700252 -0.018106 0.022417 -0.005651 0.029365 -0.001155 0.001877 -0.001549 -0.010899 -0.020982 -0.007691 -0.001565 0.009256 1.638987 1.769960 -0.306590 0.086782 1.849601 -0.102823 1.297399 -0.000156 49 H 2.749174 22.381174 10.014386 0.142248 0.999772 0.75712115E+01 0.74219034E+02 1.735574 1.669714 -1.232003 2.308020 0.994350 3.642732 10.608235 0.452487 1.380861 -0.687072 -0.014518 -0.023264 0.007431 0.028411 -0.000205 0.000245 -0.002818 -0.001997 -0.029304 -0.010263 0.003865 0.006398 1.775846 1.988192 0.399679 -0.130473 1.847463 -0.076362 1.491883 -0.000100 50 H 5.994802 6.514361 8.924116 0.123270 1.131766 0.90292958E+01 0.90895693E+02 1.767758 1.734236 -1.010677 2.397315 0.997432 3.514861 9.797729 0.487105 1.249091 -0.716925 -0.001763 0.010904 -0.024737 0.027091 -0.000999 -0.003063 -0.008289 0.013586 0.014156 -0.013301 0.003613 0.009688 1.777246 1.611113 -0.045978 0.016212 1.586980 0.000848 2.133645 0.001746 51 H 1.296922 10.989074 9.761209 0.137494 0.955246 0.73203365E+01 0.71251360E+02 1.689089 1.647495 -1.198778 2.320051 0.994590 3.656437 10.656008 0.452580 1.390428 -0.684986 -0.017093 -0.015492 -0.017060 0.028692 0.004238 0.000688 0.006919 0.013257 -0.017997 -0.012068 0.000742 0.011326 1.714407 1.780606 0.227054 0.251614 1.564907 0.151536 1.797709 -0.000137 52 H 1.843490 12.408546 10.159267 0.118791 1.191603 0.99373905E+01 0.10252320E+03 1.833457 1.824328 -1.023391 2.386715 0.997073 3.617908 10.229170 0.472707 1.255928 -0.715526 0.000053 0.025954 -0.005012 0.026433 -0.000924 -0.003375 -0.002611 -0.003559 -0.034123 -0.012465 0.004580 0.007885 1.827036 1.614008 -0.037421 0.016602 2.070704 -0.125400 1.796397 0.002274 53 H 3.693347 12.621467 11.245147 0.135730 1.033667 0.80152150E+01 0.79259064E+02 1.739854 1.690037 -1.074282 2.375409 0.996118 3.599603 10.339776 0.463515 1.336314 -0.696572 -0.016595 0.017053 0.012230 0.026754 0.001751 -0.000134 0.004481 0.000453 -0.004816 -0.005354 0.000766 0.004588 1.768053 1.807230 -0.306685 -0.233075 1.739367 0.399111 1.757563 0.000206 54 H 4.754918 12.302085 10.144633 0.122766 1.217070 0.96881959E+01 0.10006719E+03 1.904999 1.830981 -1.185569 2.302482 0.996794 3.795368 11.003302 0.456984 1.297646 -0.704403 0.017052 0.006963 -0.017673 0.025526 0.007814 -0.003728 0.004408 -0.002468 -0.021572 -0.011653 0.000095 0.011558 1.952807 1.905927 0.165420 -0.434431 1.516603 -0.196704 2.435892 0.001230 55 H 2.846915 10.106974 8.417762 0.118350 1.207101 0.95115775E+01 0.96971354E+02 1.842586 1.775874 -1.068543 2.369494 0.996236 3.578327 10.026838 0.483183 1.243378 -0.717992 -0.021797 -0.016546 -0.015619 0.031509 0.002996 0.000614 0.012075 -0.000365 0.015843 -0.011753 -0.002638 0.014391 1.873314 2.112176 0.249069 0.236720 1.804342 0.005879 1.703424 -0.000010 56 H 4.345408 9.929540 8.836309 0.115979 1.187884 0.90492067E+01 0.91794366E+02 1.861716 1.757883 -1.261008 2.271543 0.994924 3.773326 10.805637 0.471520 1.280562 -0.707449 0.022908 -0.020557 -0.000859 0.030791 -0.002028 0.001719 0.009243 -0.001786 0.012346 -0.009255 -0.001835 0.011089 1.928866 2.177652 -0.449197 0.019025 2.065013 -0.192650 1.543934 0.000560 57 H 6.605606 13.224740 6.793333 0.117387 1.032453 0.73432688E+01 0.70362449E+02 1.666549 1.566907 -0.926991 2.438278 0.998703 3.406029 9.333050 0.509831 1.253800 -0.714598 0.027572 0.003055 -0.005603 0.028301 0.000051 -0.000330 -0.009379 0.005853 -0.020689 -0.013276 0.006292 0.006984 1.707993 2.287324 0.100792 -0.171562 1.409201 -0.201463 1.427453 0.000049 58 H 1.533657 11.136090 7.255783 0.164464 0.976801 0.72192673E+01 0.68174065E+02 1.558677 1.515930 -0.903434 2.466551 0.999274 3.089368 8.125690 0.543355 1.193704 -0.730922 0.006596 -0.017214 -0.001733 0.018516 -0.000706 -0.000578 0.003138 -0.011880 -0.008555 -0.004705 -0.003602 0.008307 1.563781 1.383100 0.011473 0.052718 1.926054 -0.203592 1.382189 0.000029 59 H 1.151558 12.398405 6.406982 0.156271 0.955337 0.64570865E+01 0.60155865E+02 1.611091 1.484527 -1.067618 2.384619 0.997759 3.333976 9.127650 0.513681 1.279885 -0.708065 0.000922 0.006796 -0.015934 0.017347 0.000115 -0.000926 -0.001155 0.001234 0.010926 -0.002652 -0.001368 0.004020 1.688325 1.507043 -0.111219 0.348774 1.423424 -0.455613 2.134507 0.000095 60 H 1.139098 12.474449 7.972873 0.164063 1.004387 0.75930489E+01 0.73279985E+02 1.641888 1.596366 -0.919915 2.456131 0.999031 3.274516 8.970200 0.504263 1.258577 -0.714765 -0.002089 0.009864 0.014920 0.018008 -0.003985 -0.005428 0.006175 -0.003811 0.003583 -0.006429 -0.004347 0.010776 1.658048 1.618986 -0.082609 -0.288787 1.322547 0.044159 2.032611 0.000077 61 H 6.226830 10.226108 8.410445 0.165009 0.921304 0.66206021E+01 0.61361278E+02 1.512535 1.460547 -0.867004 2.480647 0.999746 3.076553 8.093531 0.546946 1.208272 -0.726582 -0.009390 -0.011511 -0.000508 0.014864 0.003428 0.002881 0.001826 -0.003215 -0.003501 -0.004262 -0.001525 0.005787 1.529499 1.452458 0.175513 -0.062097 1.909698 -0.156721 1.226341 0.000064 62 H 6.734357 11.480820 9.202171 0.176837 0.851464 0.61893538E+01 0.57034095E+02 1.501616 1.467317 -0.731944 2.559280 0.999983 3.092800 8.411399 0.509545 1.304470 -0.704956 0.001826 0.007810 0.015945 0.017849 0.000494 0.001549 0.001844 -0.003567 0.010268 -0.003829 -0.000735 0.004563 1.511281 1.427527 0.023948 0.146393 1.229459 0.143846 1.876857 -0.000007 63 H 7.284247 11.184251 7.763600 0.165014 0.948888 0.65477720E+01 0.60563745E+02 1.545789 1.453327 -0.881038 2.477571 0.999292 3.097928 8.161349 0.547422 1.209664 -0.725832 0.008107 0.003921 -0.011372 0.014506 -0.001722 -0.003578 -0.002598 0.002476 0.009284 -0.005601 0.000025 0.005576 1.586888 2.017624 0.054095 -0.397052 1.246001 -0.104487 1.497038 0.000006 64 H 6.149578 14.963592 5.212807 0.167571 0.815621 0.56275484E+01 0.50971123E+02 1.494910 1.423745 -0.756156 2.543670 0.999633 3.180599 8.761603 0.500639 1.350754 -0.694271 0.010645 -0.006633 -0.007787 0.014763 -0.003022 -0.004706 -0.002840 0.001108 0.004233 -0.007086 0.001677 0.005409 1.529705 2.009635 -0.106197 -0.285300 1.291884 -0.018064 1.287596 0.000012 65 H 5.271581 15.916665 6.093804 0.165505 1.005236 0.75383441E+01 0.72227618E+02 1.619968 1.573670 -0.761033 2.533088 0.999784 3.122775 8.373874 0.518915 1.231920 -0.722511 -0.003735 0.008931 0.009928 0.013866 -0.001205 -0.001532 0.005402 -0.004221 0.010863 -0.004247 -0.003685 0.007932 1.630182 1.343031 0.103114 0.011428 2.076847 0.256377 1.470668 0.000111 66 H 4.666037 15.262694 4.803042 0.167888 0.868065 0.63555052E+01 0.60420873E+02 1.653314 1.587415 -1.427412 2.226466 0.993005 3.725406 11.151208 0.433318 1.486833 -0.665707 -0.012414 -0.000199 -0.013951 0.018676 0.006533 -0.000130 -0.002558 0.004606 0.000144 -0.007500 0.000236 0.007265 1.689224 1.772166 -0.034198 0.416547 1.465524 -0.153584 1.829981 -0.000323 67 H 2.723978 15.447733 5.864043 0.122956 1.244224 0.96707390E+01 0.99299318E+02 1.899853 1.804160 -1.196586 2.310051 0.995507 3.650665 10.366457 0.472605 1.262181 -0.713175 0.013611 0.032674 0.005716 0.035854 0.002265 0.002925 0.008513 -0.009973 -0.003596 -0.007507 -0.004603 0.012111 1.954935 1.809926 0.331132 -0.000792 2.516121 -0.152188 1.538758 0.001145 68 H 1.603431 14.487055 6.366006 0.115422 1.152197 0.89313873E+01 0.89271754E+02 1.767027 1.707218 -0.760578 2.513685 0.999204 3.399602 9.308024 0.500750 1.223743 -0.723786 -0.024204 -0.001971 0.022443 0.033066 -0.002096 -0.005965 0.003019 0.011517 0.026182 -0.010723 -0.001927 0.012650 1.792246 2.065173 0.081210 -0.281597 1.552405 -0.151852 1.759162 0.000451 69 H 3.277191 12.801433 4.295225 0.130646 1.177577 0.94385158E+01 0.96528321E+02 1.844832 1.795213 -1.071616 2.362404 0.997714 3.640501 10.387302 0.467731 1.280440 -0.709142 0.015314 -0.012834 0.014865 0.024904 -0.005674 -0.003115 -0.001827 -0.002392 -0.023636 -0.009551 -0.000205 0.009756 1.876720 1.772563 -0.217843 0.328697 1.615856 -0.271198 2.241740 0.001261 70 H 2.194853 12.732994 3.163978 0.149658 0.937031 0.70868732E+01 0.67793148E+02 1.622251 1.586280 -0.866147 2.487638 0.998682 3.334613 9.347849 0.480882 1.331484 -0.698871 -0.017944 -0.015701 -0.016127 0.028785 0.002142 0.000018 0.007939 -0.000166 0.010808 -0.007932 -0.001526 0.009458 1.641326 1.772657 0.229122 0.222686 1.526552 0.291308 1.624771 -0.000157 71 H -0.019659 14.380595 4.879141 0.141310 1.000804 0.75820030E+01 0.74367830E+02 1.738586 1.672358 -1.237326 2.305450 0.994255 3.647339 10.632446 0.451439 1.383266 -0.686620 -0.015004 0.018178 0.017182 0.029168 0.000439 0.000130 0.008016 0.006926 -0.002181 -0.010021 0.003770 0.006251 1.779040 1.991985 -0.314028 -0.281918 1.649831 0.192991 1.695305 -0.000100 72 H 0.457134 12.920567 4.530840 0.122241 1.136324 0.90771049E+01 0.91510605E+02 1.773594 1.739685 -1.021119 2.392373 0.997340 3.523549 9.833657 0.485911 1.250331 -0.716646 -0.001577 -0.027168 0.002880 0.027366 -0.001968 0.002578 -0.002003 -0.004166 -0.039478 -0.013660 0.003863 0.009797 1.783178 1.615989 0.037309 0.031944 2.003678 -0.238657 1.729866 0.001747 73 C 6.947557 21.573429 13.608618 0.665723 19.123028 0.21199625E+03 0.42356834E+04 6.732160 5.283146 -0.084638 2.056510 0.999276 21.187897 59.331972 0.620901 0.493729 -1.002797 -0.029345 0.038675 -0.020829 0.052828 -0.008716 -0.089638 -0.010217 0.047137 0.088987 -0.075784 -0.033686 0.109470 7.693320 8.335207 -0.699172 3.936571 7.195495 -0.630911 7.549259 0.002309 74 C 7.423519 20.146354 14.157411 -0.315300 30.044714 0.49604512E+03 0.12114593E+05 8.483681 7.405890 -0.368185 1.855766 0.997997 31.931287 95.133877 0.604859 0.414634 -1.059924 0.059958 -0.012885 0.033010 0.069646 -0.004586 0.016717 0.008362 0.122886 -0.041955 -0.056613 -0.015152 0.071764 9.421736 10.801564 -1.843069 1.382916 9.965100 -1.682915 7.498543 0.007048 75 C 1.440347 20.333926 13.539836 -0.291429 28.580495 0.45082989E+03 0.10782329E+05 8.262618 7.091458 -0.353419 1.868153 0.996911 31.146564 92.724972 0.612233 0.418302 -1.054458 -0.056332 0.006763 0.071082 0.090949 -0.023049 -0.015649 -0.018552 0.046226 0.114492 -0.057366 0.011987 0.045379 9.232770 10.328886 2.083750 -1.770405 9.575452 -2.128597 7.793971 0.004144 76 C 2.375659 21.535407 13.490078 0.640905 21.169059 0.23476747E+03 0.47887306E+04 7.123365 5.487392 0.140706 2.119119 0.999727 21.491045 59.858292 0.624307 0.480978 -1.014247 0.027596 0.036781 -0.012064 0.047539 -0.027409 0.076292 -0.044249 0.013916 0.023775 -0.073546 -0.030818 0.104363 8.275323 9.322413 2.411950 -3.960490 7.522679 -0.336700 7.980876 0.000832 77 C 6.379945 10.792204 1.084416 -0.160152 28.662545 0.41134879E+03 0.96417471E+04 8.406260 6.882070 -0.424060 1.861381 0.996303 29.860319 88.799662 0.605203 0.431777 -1.043255 -0.002821 -0.002586 -0.079748 0.079840 -0.004524 0.002535 -0.032719 0.019099 0.105916 -0.041497 -0.008095 0.049592 9.806433 7.827089 -1.512207 0.321443 14.061255 0.238801 7.530955 -0.000464 78 C 6.770350 9.428498 0.540013 -0.056140 38.689655 0.47544059E+03 0.11325399E+05 9.833650 7.201429 0.109172 2.027521 0.999569 28.006530 78.637889 0.628603 0.409046 -1.078877 -0.035630 0.067373 0.012600 0.077248 -0.018878 -0.007685 0.024096 -0.039054 -0.036979 -0.024410 -0.020113 0.044522 12.115916 11.793655 -0.206698 -0.173737 19.240247 2.585194 5.313847 0.003721 79 C -0.178037 9.131930 0.389278 0.144016 33.097353 0.40379521E+03 0.92572783E+04 8.975170 6.729008 -0.056517 1.989212 0.999142 25.991719 72.190289 0.635348 0.420506 -1.068743 0.072071 0.035056 0.014991 0.081535 0.030168 0.017959 0.020005 -0.010456 -0.075668 -0.034550 -0.017967 0.052517 10.544665 11.997357 0.391632 0.447758 14.504620 2.835761 5.132019 0.000925 80 C 2.933026 16.377151 14.480834 -0.268224 37.721043 0.46202250E+03 0.11025895E+05 9.646166 7.103523 0.154405 2.002604 0.999893 31.038353 89.828254 0.626671 0.409558 -1.068893 0.007630 -0.004755 0.001930 0.009196 -0.002034 -0.005466 -0.000783 0.022733 -0.041935 -0.014993 -0.004410 0.019404 11.326758 11.195732 1.055150 0.561644 17.034943 3.819260 5.749599 0.000272 81 C 2.024295 15.451960 14.016920 0.160866 32.454546 0.39301517E+03 0.89619164E+04 8.927777 6.678137 0.018802 2.020906 0.999238 25.660717 71.405435 0.631222 0.425532 -1.064084 0.043069 -0.057585 -0.022756 0.075425 -0.011679 -0.004817 0.025756 -0.057446 -0.037874 -0.024738 -0.023804 0.048542 10.510323 11.287590 0.710644 -0.454483 14.467965 3.739942 5.775414 0.001113 82 C 8.961884 15.634464 14.227657 -0.049353 36.718657 0.45209506E+03 0.10634356E+05 9.457221 7.003909 0.166326 2.051556 0.999594 27.525153 76.795247 0.639944 0.406895 -1.080323 -0.063411 -0.061194 -0.019698 0.090298 0.025425 0.012209 0.017201 -0.005791 -0.042894 -0.023280 -0.017457 0.040737 11.470640 12.418630 2.327530 -0.297602 16.526927 2.823394 5.466363 0.001457 83 C 5.817595 8.417125 0.181468 0.079779 36.198048 0.44638297E+03 0.10467612E+05 9.445557 7.026713 0.144735 2.044297 0.999468 26.838206 74.785104 0.629706 0.414790 -1.075049 -0.081280 0.016937 0.021660 0.085804 -0.012969 -0.017156 -0.001055 0.078992 -0.116855 -0.042367 -0.021423 0.063790 11.368892 11.617160 1.066296 -0.662778 17.240662 2.936480 5.248854 0.001195 84 C 4.349836 8.645254 0.556111 -0.524764 28.716361 0.46244953E+03 0.11046150E+05 7.960510 6.971485 0.085579 1.975004 0.998793 32.837403 95.289818 0.650642 0.394110 -1.078483 0.086211 -0.015124 -0.013167 0.088513 0.003455 -0.001162 -0.005564 0.000093 0.018093 -0.007405 -0.001811 0.009216 8.445769 9.817459 -0.244118 -0.571062 10.088953 0.048583 5.430895 0.000250 85 C 0.974905 10.095143 0.822459 -0.515034 27.932968 0.43910959E+03 0.10306283E+05 7.736749 6.724589 0.473178 2.111433 0.999060 31.586343 89.506164 0.675752 0.386180 -1.088967 -0.054209 -0.045821 -0.022367 0.074421 0.013474 0.005071 0.010240 -0.011213 -0.063053 -0.023755 -0.003986 0.027741 8.348051 10.034111 1.458453 0.863375 9.095290 0.718435 5.914754 0.000204 86 C 2.495273 14.133880 13.393491 -0.517883 28.854319 0.45750026E+03 0.10891136E+05 7.996762 6.901791 0.185518 2.025281 0.997134 32.045255 92.627620 0.658962 0.390448 -1.081741 -0.020191 0.051379 0.032114 0.063865 -0.017325 0.001501 0.012635 -0.035152 -0.034837 -0.023057 -0.010229 0.033286 8.777790 8.068794 -1.240801 -0.910498 10.895494 2.369911 7.369082 0.000051 87 C 7.934370 14.661112 13.776915 -0.155347 27.939191 0.39728045E+03 0.92242352E+04 8.229178 6.745709 -0.395876 1.873970 0.996905 29.429860 86.887569 0.614163 0.429526 -1.045423 0.023624 -0.019900 0.078721 0.084564 0.001740 0.006523 -0.040469 0.016639 0.062245 -0.044567 -0.001919 0.046486 9.498291 9.312668 3.139449 -0.508028 12.276266 -0.031204 6.905941 0.000483 88 C 5.547634 4.949561 1.261494 -0.283230 27.097681 0.42432461E+03 0.10006574E+05 7.974381 6.885467 -0.356450 1.870131 0.997655 30.705303 91.088920 0.619896 0.418986 -1.052896 -0.046367 0.004236 -0.060419 0.076278 0.009728 0.021303 -0.028900 0.030414 0.101088 -0.049144 -0.001024 0.050167 8.840209 10.187988 -1.862932 1.610306 9.061085 -1.680234 7.271553 0.003006 89 C 6.478793 3.839331 1.197102 0.607388 23.271956 0.26878296E+03 0.56571675E+04 7.549612 5.833585 0.083813 2.083527 0.999681 22.282834 62.535899 0.612926 0.474789 -1.020061 0.025728 -0.032149 0.013736 0.043407 0.033695 -0.065449 -0.046197 -0.008271 0.014426 -0.067472 -0.030865 0.098336 8.794360 9.975903 -2.900876 3.977933 8.125506 -0.473747 8.281671 -0.003084 90 C 2.854667 3.879888 1.047830 0.615434 22.399461 0.25389120E+03 0.52761898E+04 7.376302 5.685419 -0.023773 2.052873 0.999575 22.111352 61.969916 0.617340 0.477429 -1.017092 -0.027218 -0.035863 0.015236 0.047530 0.003372 0.082036 -0.012736 0.037309 0.062663 -0.070727 -0.026500 0.097226 8.612557 9.836156 1.400925 -4.505717 8.108892 -0.977353 7.892623 -0.002084 91 C 3.304048 5.228385 0.497573 -0.300513 30.699800 0.47934340E+03 0.11606846E+05 8.601307 7.259208 -0.254769 1.887418 0.997935 31.560541 93.626322 0.613586 0.412252 -1.061455 0.055380 0.001040 -0.024277 0.060477 0.008957 -0.015191 0.010044 0.129789 -0.036968 -0.061897 -0.012221 0.074118 9.779137 12.579695 1.999993 -1.178306 9.620226 -1.307104 7.137490 0.004213 92 C 4.178722 17.897165 3.781554 0.668290 19.065903 0.21124484E+03 0.42171879E+04 6.721977 5.276004 -0.089046 2.055858 0.999302 21.147536 59.206556 0.620889 0.494146 -1.002522 -0.027852 -0.037453 -0.022251 0.051706 -0.073115 0.051401 -0.022953 -0.013212 -0.091086 -0.075615 -0.032630 0.108245 7.680833 8.319278 3.749764 -1.361448 7.994631 0.162223 6.728591 0.002298 93 C 4.654685 19.085972 4.743040 -0.320256 30.162660 0.49843538E+03 0.12187156E+05 8.503129 7.421442 -0.366993 1.855178 0.998052 32.008653 95.408398 0.604524 0.414380 -1.060125 0.060048 0.034960 -0.005678 0.069715 0.015832 -0.003872 -0.021458 0.101068 -0.113714 -0.056886 -0.015494 0.072379 9.444637 10.830073 2.124403 0.907598 9.597893 1.917238 7.905945 0.007058 94 C -1.328487 18.457349 4.889385 -0.295911 28.681846 0.45288892E+03 0.10842389E+05 8.279107 7.106093 -0.347390 1.869150 0.996903 31.205568 92.904113 0.611887 0.418120 -1.054721 -0.058741 0.057770 -0.041728 0.092353 -0.001878 0.027342 -0.027812 -0.030679 -0.110681 -0.057265 0.010708 0.046557 9.251576 10.351758 -2.586953 -0.923714 10.103403 1.840631 7.299568 0.004148 95 C -0.393175 17.813517 3.873751 0.645804 21.111286 0.23400397E+03 0.47696893E+04 7.114302 5.481162 0.145381 2.121252 0.999692 21.452832 59.747249 0.624146 0.481452 -1.013909 0.028476 -0.029709 -0.025720 0.048529 0.078830 -0.013965 0.013295 -0.038185 -0.131145 -0.072197 -0.030792 0.102989 8.264044 9.309057 -4.627621 -0.107098 8.146412 -0.031128 7.336664 0.000818 96 C 0.842280 3.992264 4.745967 -0.165019 28.788139 0.41356287E+03 0.97058597E+04 8.430318 6.901392 -0.428313 1.859367 0.996463 29.928393 89.034136 0.604297 0.431880 -1.043279 -0.000813 -0.068015 0.041031 0.079437 0.005422 0.000429 -0.011353 -0.056053 -0.118977 -0.041146 -0.008648 0.049794 9.836463 7.844020 1.043835 1.153667 8.982261 2.723564 12.683106 -0.000459 97 C 1.232685 4.202650 6.199173 -0.055529 38.630188 0.47459484E+03 0.11299451E+05 9.820966 7.193113 0.115123 2.029591 0.999555 27.982288 78.532181 0.629259 0.408829 -1.079094 -0.035672 -0.022513 -0.066946 0.079127 0.003662 0.021293 0.004922 0.009638 0.119356 -0.026111 -0.021441 0.047553 12.098602 11.779116 -0.047993 0.263053 6.547973 4.729502 17.968715 0.003725 98 C 2.590798 4.220394 6.531376 0.144150 33.057288 0.40319877E+03 0.92404886E+04 8.970618 6.725791 -0.059996 1.988487 0.999155 25.968112 72.120200 0.635231 0.420725 -1.068569 0.071559 -0.004978 -0.038702 0.081506 0.000785 -0.036131 0.008767 0.041229 0.070658 -0.035409 -0.018122 0.053531 10.539039 11.989406 0.191282 -0.561581 5.017052 2.639663 14.610659 0.000926 99 C 0.164191 21.250666 7.845553 -0.268261 37.745941 0.46243243E+03 0.11038279E+05 9.649873 7.106275 0.158537 2.003559 0.999897 31.052511 89.883925 0.626594 0.409512 -1.068908 0.006611 0.004348 0.001900 0.008138 -0.004209 0.003796 0.004594 0.030323 -0.020813 -0.015402 -0.004185 0.019587 11.330962 11.198853 -0.041529 -1.195199 5.265483 2.978907 17.528550 0.000270 100 C -0.744540 21.311501 8.878749 0.158077 32.500144 0.39370896E+03 0.89810540E+04 8.933034 6.682010 0.019873 2.021064 0.999234 25.685637 71.471287 0.631370 0.425275 -1.064321 0.044066 0.008973 0.061372 0.076084 0.001617 0.011636 0.008327 -0.001058 0.134596 -0.024927 -0.022910 0.047837 10.516705 11.293979 -0.749594 -0.388118 4.712295 1.896055 15.543842 0.001112 101 C 6.193049 21.402753 8.615328 -0.047714 36.626086 0.45084532E+03 0.10596531E+05 9.438628 6.991969 0.172078 2.053885 0.999635 27.484167 76.624624 0.640866 0.406633 -1.080608 -0.061374 0.013425 0.062462 0.088592 -0.002027 -0.027961 0.002251 0.029199 0.055690 -0.024028 -0.016789 0.040816 11.446081 12.394132 -1.417574 -1.860292 5.775316 3.368014 16.168794 0.001452 102 C 8.586430 4.397828 7.254320 0.079819 36.240260 0.44703671E+03 0.10487059E+05 9.454566 7.033176 0.148451 2.044920 0.999470 26.854710 74.852336 0.629223 0.414945 -1.074919 -0.080060 0.010320 -0.027016 0.085124 -0.009166 0.019217 0.009038 0.091925 -0.071872 -0.042598 -0.020139 0.062737 11.380073 11.628603 -1.108389 -0.590724 5.709156 3.728946 16.802460 0.001194 103 C 7.118671 4.608213 6.869432 -0.520740 28.619472 0.46030577E+03 0.10982514E+05 7.941556 6.954199 0.084096 1.975506 0.998742 32.774666 95.063428 0.651586 0.393984 -1.078536 0.084059 -0.001472 0.021888 0.086874 -0.003106 -0.002920 0.000441 -0.010892 -0.013262 -0.007003 -0.001588 0.008591 8.425208 9.785386 -0.370321 0.494048 6.541096 1.985735 8.949141 0.000247 104 C 3.743740 4.113933 5.480619 -0.513609 27.925573 0.43901843E+03 0.10305375E+05 7.746102 6.733946 0.457979 2.107104 0.999012 31.571871 89.520630 0.673655 0.387336 -1.087968 -0.055002 0.002394 0.050290 0.074565 -0.003376 -0.013906 0.010379 0.025851 0.050284 -0.023953 -0.004147 0.028100 8.357954 10.045638 0.015758 -1.702323 6.093698 1.020538 8.934526 0.000203 105 C -0.273561 21.430636 10.331954 -0.514500 28.768823 0.45568530E+03 0.10837402E+05 7.979832 6.886482 0.187182 2.026432 0.997148 31.989823 92.429388 0.659910 0.390266 -1.081843 -0.021011 0.001672 -0.060693 0.064249 0.008672 0.013365 0.010174 0.001940 0.078019 -0.021784 -0.011682 0.033467 8.758524 8.055021 -0.168131 1.521419 6.188812 0.340559 12.031739 0.000046 106 C 5.165535 21.499074 9.683646 -0.153316 27.932262 0.39716700E+03 0.92217267E+04 8.234550 6.750597 -0.401652 1.872508 0.996945 29.418092 86.877541 0.613090 0.430271 -1.044881 0.022268 0.078209 -0.022002 0.084241 0.005058 -0.003870 0.002963 -0.047086 -0.132918 -0.044781 -0.001524 0.046304 9.504632 9.319130 -2.012321 -2.469098 8.280399 2.343538 10.914366 0.000474 107 C 8.316469 7.066941 9.717305 -0.283077 27.073842 0.42381062E+03 0.99909628E+04 7.967025 6.878951 -0.355128 1.870668 0.997740 30.691065 91.017026 0.620536 0.418701 -1.053125 -0.047739 -0.055276 0.027073 0.077894 0.014215 -0.018041 -0.014357 -0.042419 -0.121876 -0.048412 -0.001553 0.049965 8.831574 10.177282 2.318469 0.804688 9.163223 1.612588 7.154216 0.003007 108 C 9.247628 7.566291 10.710988 0.608882 23.227942 0.26818863E+03 0.56417024E+04 7.541900 5.828453 0.087090 2.084964 0.999704 22.256560 62.451841 0.612969 0.475004 -1.019915 0.025298 0.027438 0.020845 0.042748 -0.073872 0.002922 0.022106 -0.050771 -0.107742 -0.067807 -0.030265 0.098072 8.784580 9.963191 4.887522 0.522598 8.642117 0.168517 7.748431 -0.003097 109 C 5.623502 7.416740 10.750501 0.617910 22.369791 0.25350124E+03 0.52660681E+04 7.369730 5.680893 -0.021351 2.053792 0.999553 22.093611 61.908571 0.617611 0.477402 -1.017105 -0.027977 0.031063 0.024366 0.048387 0.068586 -0.043679 -0.014340 -0.009332 -0.079298 -0.070283 -0.025345 0.095628 8.604315 9.826511 -4.596743 1.039534 8.784315 0.580602 7.202117 -0.002089 110 C 6.072883 6.265954 9.857797 -0.301531 30.734606 0.47998069E+03 0.11627466E+05 8.616097 7.271425 -0.265685 1.884438 0.997857 31.581440 93.744200 0.612066 0.413092 -1.060794 0.054332 -0.022961 0.010928 0.059988 -0.016761 -0.001024 -0.025015 0.102071 -0.113994 -0.061309 -0.011490 0.072799 9.796929 12.606874 -2.027020 -1.146160 8.905456 1.734287 7.878459 0.004211 111 C 9.716391 11.224809 11.878820 0.668157 19.076268 0.21136600E+03 0.42199495E+04 6.722052 5.275725 -0.094658 2.054472 0.999298 21.153919 59.214825 0.621260 0.493811 -1.002755 -0.028612 -0.001742 0.043964 0.052483 0.081690 0.036959 0.034483 0.004988 -0.040075 -0.075069 -0.034172 0.109241 7.681230 8.320928 -3.054146 -2.567806 6.904924 0.467252 7.817837 0.002306 112 C 1.885853 11.463077 10.368540 -0.321205 30.191892 0.49909070E+03 0.12206830E+05 8.508702 7.426477 -0.284353 1.875477 0.997315 32.020923 95.450119 0.604318 0.414398 -1.060145 0.060538 -0.021501 -0.025353 0.069064 -0.012977 -0.014257 0.012433 0.088024 -0.155908 -0.056789 -0.017104 0.073893 9.451405 10.839781 -0.278493 -2.300414 6.671292 -0.227705 10.843142 0.007061 113 C 4.209181 11.904127 10.839771 -0.293282 28.630922 0.45187429E+03 0.10812685E+05 8.271304 7.099525 -0.349780 1.868981 0.996936 31.174444 92.806499 0.611953 0.418285 -1.054554 -0.057023 -0.063452 -0.029409 0.090237 0.025064 -0.012615 0.043151 0.002612 -0.023655 -0.057171 0.012892 0.044279 9.242435 10.341857 0.492559 2.697360 6.402143 0.294279 10.983305 0.004149 114 C 5.144493 11.346478 11.905162 0.644087 21.114710 0.23405995E+03 0.47706351E+04 7.112240 5.479739 0.145587 2.121173 0.999713 21.453586 59.728469 0.624645 0.481087 -1.014203 0.028122 -0.008003 0.038164 0.048077 -0.051486 -0.061750 0.030179 0.035743 0.092633 -0.071982 -0.031263 0.103245 8.261483 9.306442 2.220195 4.059665 7.564040 0.365978 7.913968 0.000826 115 C 3.611113 10.563233 8.804113 -0.158517 28.625568 0.41064154E+03 0.96208505E+04 8.402589 6.879436 -0.427784 1.860986 0.996361 29.824694 88.668420 0.604897 0.432189 -1.043025 -0.002728 0.068739 0.038096 0.078637 -0.000371 -0.005116 0.045122 -0.000489 0.046369 -0.042805 -0.008048 0.050854 9.802128 7.823254 0.475896 -1.471916 9.365596 -2.946341 12.217536 -0.000465 116 C 4.001518 11.716553 7.895311 -0.055764 38.677672 0.47534704E+03 0.11322238E+05 9.829985 7.199427 0.117260 2.029958 0.999565 28.004812 78.621305 0.628881 0.408899 -1.079010 -0.035752 -0.045972 0.052833 0.078632 0.017221 -0.012257 -0.029549 -0.032306 -0.016681 -0.025378 -0.020793 0.046171 12.110369 11.790440 0.252226 -0.090941 11.027287 -7.317741 13.513379 0.003722 117 C 5.359631 11.995377 7.713843 0.143324 33.093653 0.40374935E+03 0.92563610E+04 8.977232 6.730665 -0.062307 1.987309 0.999191 25.986702 72.186994 0.634954 0.420761 -1.068535 0.072320 -0.030982 0.023080 0.081993 -0.030839 0.017404 -0.028548 0.004251 -0.028758 -0.034294 -0.018354 0.052648 10.547044 11.999659 -0.583828 0.115983 9.933408 -5.478262 9.708064 0.000928 118 C 5.701858 13.067585 6.942605 -0.266219 37.638417 0.46079772E+03 0.10989088E+05 9.629792 7.092031 0.158966 2.004179 0.999893 31.004263 89.691119 0.627469 0.409319 -1.069077 0.008477 0.000736 -0.005160 0.009951 0.006230 0.001704 -0.004514 0.032099 -0.018478 -0.016354 -0.003969 0.020323 11.306353 11.182785 -1.010899 0.630459 11.853480 -6.779546 10.882794 0.000272 119 C 4.793127 13.931941 6.373323 0.157032 32.554921 0.39452024E+03 0.90043889E+04 8.943189 6.689173 0.019969 2.020300 0.999239 25.711967 71.568824 0.630978 0.425311 -1.064275 0.043179 0.048945 -0.037992 0.075521 0.009174 -0.007328 -0.033609 -0.044411 0.007239 -0.025362 -0.023131 0.048493 10.529010 11.307758 0.036879 0.845751 11.206901 -5.645520 9.072371 0.001111 120 C 3.424216 13.658186 6.426007 -0.047075 36.625150 0.45083133E+03 0.10597133E+05 9.442255 6.994564 0.164706 2.051592 0.999629 27.483322 76.649584 0.640314 0.406948 -1.080296 -0.061384 0.046825 -0.042386 0.088075 -0.022807 0.014638 -0.019279 -0.000427 -0.033034 -0.023669 -0.016039 0.039708 11.450651 12.400755 -0.903811 2.160298 10.656427 -6.186559 11.294771 0.001452 121 C 3.048762 12.532748 7.198709 0.079391 36.240513 0.44704293E+03 0.10487378E+05 9.454581 7.033287 0.146876 2.044451 0.999488 26.855822 74.859236 0.629201 0.414953 -1.074900 -0.080146 -0.028446 0.004387 0.085157 0.021813 -0.002451 -0.008466 0.095527 -0.070985 -0.043701 -0.020839 0.064541 11.379790 11.629785 0.041102 1.256866 10.798358 -6.666984 11.711226 0.001195 122 C 1.581004 12.094233 7.208953 -0.521212 28.634970 0.46062887E+03 0.10991699E+05 7.943558 6.955611 0.084615 1.975451 0.998727 32.782632 95.080161 0.651691 0.393868 -1.078660 0.085044 0.018609 -0.006835 0.087324 -0.000637 0.004324 0.005667 -0.004090 0.013385 -0.007441 -0.001646 0.009087 8.427863 9.790352 0.612755 0.075555 6.626782 -2.036799 8.866455 0.000249 123 C 6.512573 11.138625 8.331419 -0.513175 27.905736 0.43857417E+03 0.10291420E+05 7.734706 6.723145 0.469040 2.110491 0.999069 31.568983 89.470927 0.675368 0.386486 -1.088663 -0.054557 0.042595 -0.027139 0.074346 -0.011649 0.009892 -0.021068 0.007086 -0.005050 -0.023358 -0.005141 0.028499 8.345388 10.028025 -1.475408 0.832275 7.331070 -1.735670 7.677068 0.000208 124 C 5.264105 15.130887 5.543547 -0.512802 28.720836 0.45468582E+03 0.10807458E+05 7.968363 6.876581 0.195858 2.029053 0.997104 31.964529 92.323271 0.660738 0.390000 -1.082051 -0.022881 -0.053467 0.027558 0.064356 0.006631 -0.013014 -0.022399 -0.020776 0.017921 -0.021235 -0.012000 0.033234 8.744819 8.042851 1.396922 -0.610367 10.258198 -2.691011 7.933408 0.000044 125 C 2.396702 14.535216 5.808431 -0.153645 27.906925 0.39673991E+03 0.92097242E+04 8.230613 6.747456 -0.401681 1.872644 0.996906 29.408735 86.852133 0.613140 0.430334 -1.044799 0.022944 -0.057762 -0.056789 0.084189 -0.006560 -0.002889 0.037212 0.023417 0.077247 -0.044796 -0.001383 0.046178 9.499841 9.316377 -1.130777 2.974063 8.220790 -2.310498 10.962356 0.000477 126 C 2.778800 13.331199 3.655697 -0.284196 27.056689 0.42349147E+03 0.99800535E+04 7.956087 6.869878 -0.346406 1.873296 0.997725 30.676167 90.912612 0.621918 0.417912 -1.053780 -0.046689 0.050433 0.035389 0.077303 -0.023377 -0.001848 0.042533 0.006006 0.025223 -0.048922 -0.000558 0.049480 8.819023 10.162392 -0.459915 -2.403915 6.251768 0.064456 10.042909 0.003004 127 C 3.709959 13.942079 2.726407 0.608451 23.230546 0.26821823E+03 0.56422719E+04 7.541849 5.828327 0.089428 2.085835 0.999694 22.255849 62.442001 0.613069 0.474931 -1.019992 0.023391 0.004687 -0.034284 0.041767 0.040289 0.062565 0.023186 0.027994 0.129985 -0.068883 -0.029749 0.098632 8.784837 9.964549 -1.991373 -4.494941 7.825304 0.303423 8.564659 -0.003098 128 C 0.085833 14.051074 2.836165 0.618648 22.364837 0.25342320E+03 0.52643068E+04 7.371022 5.681634 -0.018369 2.054596 0.999519 22.089160 61.905455 0.617277 0.477674 -1.016909 -0.028355 0.004681 -0.039506 0.048853 -0.070851 -0.036396 0.027614 0.010443 -0.016837 -0.068661 -0.025854 0.094515 8.606306 9.828590 3.198970 3.462958 7.095219 0.394632 8.895111 -0.002115 129 C 0.535215 13.853362 4.279127 -0.298974 30.668172 0.47871445E+03 0.11588561E+05 8.598135 7.256564 -0.254223 1.887932 0.997915 31.545070 93.587846 0.613389 0.412493 -1.061232 0.053431 0.020785 0.014745 0.059197 0.008807 0.015141 0.015870 0.084143 -0.167609 -0.062250 -0.010868 0.073118 9.775556 12.574213 0.019689 2.319218 6.624698 -0.420957 10.127757 0.004210 130 N 6.037717 11.798508 0.026342 -0.012266 27.442590 0.41178952E+03 0.94352965E+04 8.183461 7.015044 -0.235645 1.976767 0.997549 25.431719 69.367436 0.596498 0.448143 -1.057627 -0.006013 -0.133885 -0.087486 0.160047 -0.008616 -0.008119 -0.097562 0.179644 0.067044 -0.155306 0.074317 0.080989 9.285981 10.459390 -1.015848 -0.029433 8.911315 -2.326925 8.487236 0.075992 131 N 4.730274 5.094042 0.062928 -0.033155 29.458589 0.43181923E+03 0.99960854E+04 8.526162 7.130150 -0.285659 1.956532 0.997546 25.662569 69.982287 0.599310 0.441496 -1.063320 -0.006445 0.137750 0.099777 0.170212 0.016233 0.015150 -0.107754 0.171813 0.035561 -0.161536 0.076434 0.085103 9.929428 12.287676 1.895529 -0.222337 9.286125 -2.225517 8.214483 0.066608 132 N 8.806552 2.572793 4.403520 -0.009857 27.398180 0.41089253E+03 0.94011015E+04 8.137944 6.977556 -0.205579 1.986641 0.997639 25.339100 68.860868 0.602485 0.444334 -1.060846 -0.007301 -0.008049 0.161422 0.161788 -0.002378 0.013027 -0.003718 0.003707 -0.467536 -0.156618 0.074929 0.081689 9.231868 10.404623 0.479061 0.887298 10.544794 1.334665 6.746188 0.075947 133 N 7.499109 5.956712 10.191463 -0.034483 29.501076 0.43269799E+03 0.10016419E+05 8.511422 7.118850 -0.264344 1.962874 0.997607 25.657635 69.852546 0.602438 0.439204 -1.065247 -0.008408 0.018198 -0.168951 0.170137 0.004881 -0.021073 0.009572 0.004447 -0.481574 -0.162750 0.076389 0.086361 9.910894 12.265484 -1.136565 -1.527801 10.389365 1.571000 7.077833 0.066578 134 N 3.268885 10.976401 10.204634 -0.010892 27.417391 0.41128159E+03 0.94199785E+04 8.175060 7.007798 -0.233330 1.977699 0.997537 25.409336 69.274289 0.597228 0.447770 -1.057934 -0.006142 0.143326 -0.071986 0.160505 0.011714 -0.004350 0.102488 0.173031 0.043350 -0.156174 0.075123 0.081051 9.275980 10.449836 0.532869 -0.864985 6.570938 0.978794 10.807166 0.075925 135 N 1.961441 14.296947 4.380105 -0.033668 29.485706 0.43237436E+03 0.10012920E+05 8.534297 7.137214 -0.289823 1.954818 0.997551 25.685966 70.077609 0.598655 0.441803 -1.063054 -0.007821 -0.155405 0.069594 0.170456 -0.020358 0.006985 0.098092 0.189265 0.082337 -0.161622 0.077013 0.084608 9.939093 12.300347 -0.756464 1.754930 6.562061 0.647722 10.954871 0.066560 136 O 7.460898 22.498620 14.054970 -0.488991 28.400648 0.45041275E+03 0.10399354E+05 7.380871 6.632146 0.325677 2.175323 0.998075 26.262737 68.519172 0.724405 0.366209 -1.128946 -0.015506 0.014211 -0.009911 0.023251 0.022427 -0.039777 0.019234 0.074424 0.079348 -0.067038 0.001993 0.065045 7.821813 7.632285 1.061342 2.682014 7.734725 1.143863 8.098429 0.030967 137 O 5.998954 21.441620 12.824209 -0.586269 39.811561 0.54165235E+03 0.13018611E+05 9.197868 7.138688 0.477324 2.195539 0.998463 27.737399 72.416444 0.722295 0.352815 -1.146298 0.011605 0.022220 0.013406 0.028428 -0.004458 0.022909 0.001475 0.082747 0.068196 -0.053084 0.003460 0.049624 10.859485 14.226155 -2.287504 6.256656 6.852084 -2.087392 11.500216 0.035955 138 O 2.091577 22.478342 14.245218 -0.532784 30.014642 0.49585276E+03 0.11662656E+05 7.522989 6.827695 0.577136 2.232442 0.999461 27.084768 70.052939 0.738643 0.352555 -1.146001 0.003438 0.018801 -0.016307 0.025124 -0.062924 0.018748 0.017343 -0.001011 0.105729 -0.085924 0.040463 0.045462 7.936366 7.140183 -0.230824 -2.389859 7.309866 1.998815 9.359048 0.038190 139 O 3.229567 21.553150 12.587130 -0.555323 39.629034 0.51288116E+03 0.12166477E+05 9.235150 6.963868 0.481094 2.206750 0.997803 27.272702 70.860322 0.728186 0.354581 -1.144262 -0.011218 0.034893 0.019016 0.041292 -0.004614 -0.023394 -0.032030 0.100964 0.038538 -0.070860 0.013049 0.057811 11.228873 14.889041 3.367019 -6.923048 7.242971 -2.804609 11.554609 0.031060 140 O 7.389186 3.773428 2.104441 -0.542085 41.582506 0.54681667E+03 0.13155135E+05 9.541442 7.183914 0.480350 2.207241 0.998001 27.288000 70.944759 0.719351 0.353925 -1.147036 -0.013613 -0.029841 -0.014075 0.035692 0.008506 0.023323 -0.044068 0.108563 0.029854 -0.083137 0.021688 0.061449 11.656286 14.936661 -3.618735 7.327386 7.634329 -3.167961 12.397868 0.031445 141 O 6.222953 2.817819 0.384887 -0.533057 31.007814 0.53953117E+03 0.12932297E+05 7.685370 7.107731 0.594308 2.229042 0.999369 27.570055 71.472310 0.727730 0.351137 -1.149672 -0.004152 -0.035919 0.015070 0.039173 0.064201 -0.011533 0.038748 -0.052797 0.097915 -0.093701 0.021023 0.072679 8.080962 7.138265 0.293071 2.191479 7.652466 1.928122 9.452154 0.045657 142 O 1.871177 3.935653 1.841020 -0.558263 40.141783 0.53482458E+03 0.12791545E+05 9.264809 7.072897 0.636145 2.251243 0.998832 27.388409 70.926051 0.730096 0.350764 -1.149968 0.006941 -0.027028 -0.020973 0.034908 0.000888 -0.022181 -0.014299 0.096901 0.090606 -0.065744 0.010803 0.054942 11.196712 14.835987 2.598515 -7.057338 6.980073 -2.289513 11.774077 0.035327 143 O 3.333121 2.833028 0.540013 -0.500994 29.726623 0.49702205E+03 0.11707327E+05 7.533460 6.882321 0.417143 2.190600 0.998465 26.838240 69.665953 0.727610 0.357376 -1.141113 -0.017137 -0.020280 0.006442 0.027321 -0.045431 0.021135 0.035415 0.023764 0.033944 -0.072640 0.029632 0.043008 7.946802 7.880120 -0.888479 -2.564270 7.998192 1.164067 7.962096 0.039250 144 O 4.692064 17.821121 2.757139 -0.490800 28.425456 0.45094852E+03 0.10414456E+05 7.383973 6.634847 0.326473 2.175508 0.998023 26.278418 68.561255 0.724487 0.366072 -1.129091 -0.016859 -0.015725 -0.008298 0.024502 -0.046537 0.000120 -0.042294 0.033892 -0.047538 -0.067240 0.001387 0.065854 7.825166 7.635310 1.792609 -2.261878 7.020145 -0.729722 8.820044 0.030931 145 O 3.230120 17.283750 4.287907 -0.586189 39.828567 0.54197611E+03 0.13028428E+05 9.200878 7.141224 0.481384 2.196639 0.998501 27.740186 72.431005 0.722101 0.352855 -1.146258 0.011014 0.000467 -0.026811 0.028989 0.021951 -0.008327 -0.033886 0.028210 -0.096252 -0.053248 0.003300 0.049947 10.863022 14.229044 6.564758 -1.147005 12.151914 -0.968865 6.208110 0.035960 146 O -0.677258 17.996020 2.679576 -0.534925 30.042400 0.49647011E+03 0.11680491E+05 7.526748 6.830953 0.574900 2.231793 0.999475 27.100856 70.098263 0.738648 0.352453 -1.146115 0.002936 -0.023483 -0.009304 0.025429 0.048015 0.043618 -0.030679 -0.026696 0.031822 -0.084887 0.039736 0.045152 7.940484 7.144315 -1.955624 1.395788 7.119596 -1.888012 9.557540 0.038186 147 O 0.460733 17.022669 4.309859 -0.557204 39.637207 0.51306075E+03 0.12171172E+05 9.234075 6.963207 0.480634 2.206231 0.997805 27.282043 70.873858 0.728554 0.354390 -1.144476 -0.009807 -0.002332 -0.039006 0.040287 -0.017737 0.015620 -0.013473 0.020496 -0.199865 -0.070115 0.012993 0.057122 11.227472 14.886964 -7.677723 0.546265 12.903983 -0.465102 5.891470 0.031111 148 O 1.851520 8.385021 10.314393 -0.542664 41.620184 0.54746198E+03 0.13174716E+05 9.547552 7.188683 0.484126 2.208161 0.997886 27.298844 70.986918 0.719023 0.353978 -1.146979 -0.014148 0.002874 0.033311 0.036305 0.015169 -0.019774 -0.008708 0.020344 -0.237970 -0.082651 0.021421 0.061229 11.663662 14.946006 8.160854 -0.529911 13.959541 -0.478880 6.085438 0.031454 149 O 8.991788 7.373649 12.001750 -0.534431 31.062418 0.54073578E+03 0.12968781E+05 7.695675 7.116516 0.589277 2.227285 0.999371 27.591163 71.554913 0.727128 0.351221 -1.149570 -0.004181 0.030880 0.024702 0.039765 -0.042015 -0.049683 -0.029346 -0.035774 0.147414 -0.093525 0.020963 0.072561 8.092536 7.149502 1.755392 -1.352479 7.343262 -1.747048 9.784844 0.045643 150 O 4.640012 8.075779 10.305612 -0.558739 40.140879 0.53480679E+03 0.12791133E+05 9.265539 7.073406 0.636612 2.251306 0.998824 27.386528 70.923374 0.729966 0.350826 -1.149907 0.006922 -0.003873 0.034204 0.035111 -0.019497 0.009958 -0.032914 0.015814 -0.158215 -0.065672 0.011005 0.054667 11.197737 14.838308 -7.411797 1.278689 12.558710 -0.931294 6.196194 0.035343 151 O 6.101956 7.500387 11.911016 -0.502849 29.767034 0.49789726E+03 0.11733043E+05 7.539661 6.887767 0.416433 2.190009 0.998484 26.861554 69.740478 0.727422 0.357313 -1.141170 -0.016256 0.016411 0.015721 0.027942 0.041796 0.027938 -0.030354 0.032756 0.059899 -0.072883 0.030778 0.042105 7.953635 7.887536 -1.778839 2.053646 6.969292 -0.567445 9.004079 0.039258 152 O 1.923233 10.375661 12.456883 -0.490709 28.417084 0.45076211E+03 0.10409155E+05 7.383072 6.634072 0.319277 2.173405 0.998061 26.272486 68.544230 0.724426 0.366137 -1.129031 -0.015154 0.000154 0.018325 0.023779 0.023196 0.038657 0.024989 0.000953 -0.144076 -0.067072 0.001708 0.065364 7.824264 7.633927 -2.854262 -0.421769 9.001259 -0.414864 6.837607 0.030905 153 O 8.767789 11.970031 12.156876 -0.586756 39.853976 0.54234397E+03 0.13039474E+05 9.204763 7.143513 0.475401 2.194497 0.998443 27.751189 72.465707 0.722006 0.352842 -1.146269 0.011398 -0.022578 0.012327 0.028136 -0.017676 -0.014777 0.031602 0.025051 -0.106412 -0.052978 0.003576 0.049402 10.868194 14.236476 -4.278314 -5.114985 8.537079 3.059684 9.831027 0.035921 154 O 4.860411 10.221040 12.344197 -0.534786 30.037203 0.49633943E+03 0.11676270E+05 7.524246 6.828847 0.582107 2.233469 0.999459 27.105067 70.098289 0.738981 0.352328 -1.146254 0.004085 0.004400 0.025562 0.026257 0.014249 -0.063986 0.014208 -0.056714 -0.055514 -0.086065 0.040883 0.045182 7.937768 7.141621 2.185171 0.995366 10.579596 -0.112022 6.092086 0.038175 155 O 5.998401 12.119583 12.372003 -0.556485 39.641700 0.51315264E+03 0.12174124E+05 9.235859 6.964712 0.482502 2.206711 0.997778 27.282413 70.881397 0.728323 0.354479 -1.144382 -0.010130 -0.033585 0.021505 0.041147 0.022721 0.007252 0.045933 0.076072 -0.035736 -0.070591 0.013057 0.057534 11.229396 14.889867 4.312485 6.376686 8.048784 3.269261 10.749537 0.031113 156 O 4.620351 13.189252 2.215663 -0.541219 41.605726 0.54721821E+03 0.13167362E+05 9.545357 7.187004 0.479957 2.206824 0.997978 27.293334 70.968214 0.719120 0.353970 -1.146987 -0.013450 0.028024 -0.019122 0.036495 -0.024320 -0.004367 0.051782 0.094249 -0.013640 -0.082660 0.021241 0.061420 11.661227 14.943514 -4.539064 -6.800850 8.467207 3.648395 11.572962 0.031453 157 O 3.454118 15.156233 2.247859 -0.533983 31.055219 0.54056709E+03 0.12963764E+05 7.694575 7.115633 0.593309 2.228549 0.999394 27.586625 71.541185 0.727136 0.351244 -1.149548 -0.004224 0.005677 -0.038503 0.039148 -0.022134 0.061386 -0.010093 -0.102964 -0.053447 -0.093584 0.020716 0.072868 8.091286 7.148633 -2.048613 -0.844205 10.684878 -0.183394 6.440346 0.045659 158 O -0.897657 13.336269 2.487864 -0.559532 40.183994 0.53550519E+03 0.12812422E+05 9.273200 7.078778 0.635373 2.250744 0.998888 27.399188 70.976204 0.729549 0.350901 -1.149809 0.005873 0.032100 -0.013887 0.035465 0.018961 0.011555 0.047146 0.038512 -0.084957 -0.065335 0.010609 0.054726 11.207708 14.851394 4.817666 5.786554 8.599743 3.224249 10.171985 0.035368 159 O 0.564287 15.014286 2.183467 -0.502873 29.742600 0.49735049E+03 0.11716660E+05 7.534859 6.883419 0.418443 2.191032 0.998465 26.849175 69.692504 0.727759 0.357254 -1.141244 -0.015976 0.005768 -0.022035 0.027822 0.003126 -0.050029 -0.004353 -0.028331 -0.123136 -0.072741 0.031137 0.041603 7.948539 7.882697 2.666167 0.513195 8.980787 -0.597414 6.982132 0.039221 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.994045 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= 62934 The rms potential error without charges in kcal/mol is= 8.96034 The rms potential error with partial charges in kcal/mol is= 2.64867 The RRMSE value at monopole order= 0.29560 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.63842 The RRMSE value at monopole order with cloud penetration is= 0.29446 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29065 The RRMSE value at dipole order= 0.03244 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30294 The RRMSE value at dipole order with cloud penetration= 0.03381 ****************************************************** 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.