196 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.986000 0.000000 0.000000 }, { 0.000000 14.915000 0.000000 }, { 0.000000 -2.923382 26.598833 }] Cd 7.299148 5.825346 22.835364 0.994448 Cd 6.179852 -0.170463 9.535948 0.994445 Cd 2.806148 12.162081 17.062885 0.994446 Cd 1.686852 6.166272 3.763469 0.994448 H -0.021566 3.182288 26.495098 0.122552 H 8.826049 1.176483 23.018630 0.123141 H 3.615966 7.322025 25.931202 0.129662 H 2.314794 11.868318 0.335145 0.112915 H 4.173098 11.761673 24.755534 0.113534 H 5.467981 10.130427 23.760738 0.116941 H 2.074867 13.545997 1.816700 0.120566 H 0.281262 2.219105 1.752863 0.122861 H 2.302213 -1.991198 25.133237 0.121919 H 2.064983 14.027939 4.162717 0.117945 H 1.116960 13.709840 6.242746 0.124491 H 6.814982 0.729998 5.083037 0.121857 H 7.749526 1.101205 3.008328 0.108905 H 0.823118 4.240959 0.944259 0.112336 H 0.685632 -0.693287 24.071944 0.106440 H 4.514566 12.101479 13.195681 0.122552 H 4.652951 10.095674 9.719214 0.123141 H 0.877034 1.326216 12.631786 0.129662 H 2.178206 2.949127 13.634562 0.112916 H 0.319902 5.765864 11.456117 0.113535 H 8.011019 4.134618 10.461321 0.116941 H 2.418133 4.626806 15.116117 0.120566 H 4.211738 8.214914 15.052280 0.122862 H 2.190787 6.927993 11.833821 0.121919 H 2.428017 5.108748 17.462134 0.117945 H 3.376040 4.790649 19.542163 0.124492 H 6.664018 6.725807 18.382453 0.121858 H 5.729474 7.097014 16.307745 0.108905 H 3.669882 10.236768 14.243675 0.112337 H 3.807368 8.225904 10.772527 0.106441 H 4.471434 -0.109861 13.403152 0.122551 H 4.333049 1.895944 16.879619 0.123139 H 8.108966 10.665402 13.967047 0.129661 H 6.807794 9.042491 12.964271 0.112915 H 8.666098 6.225754 15.142716 0.113534 H 0.974981 7.857000 16.137512 0.116941 H 6.567867 7.364812 11.482716 0.120566 H 4.774262 3.776704 11.546553 0.122862 H 6.795213 5.063625 14.765012 0.121920 H 6.557983 6.882870 9.136699 0.117945 H 5.609960 7.200969 7.056670 0.124490 H 2.321982 5.265811 8.216380 0.121857 H 3.256526 4.894604 10.291088 0.108905 H 5.316118 1.754850 12.355158 0.112336 H 5.178632 3.765714 15.826306 0.106441 H 0.021566 8.809330 0.103735 0.122552 H 0.159951 10.815135 3.580203 0.123140 H 5.370034 4.669593 0.667631 0.129661 H 6.671206 0.123300 26.263688 0.112915 H 4.812902 0.229945 1.843299 0.113534 H 3.518019 1.861191 2.838095 0.116941 H 6.911133 -1.554379 24.782133 0.120566 H 8.704738 9.772513 24.845970 0.122861 H 6.683787 13.982816 1.465596 0.121919 H 6.921017 -2.036321 22.436116 0.117945 H 7.869040 -1.718222 20.356087 0.124491 H 2.171018 11.261620 21.515796 0.121857 H 1.236474 10.890413 23.590505 0.108905 H 8.162882 7.750659 25.654574 0.112336 H 8.300368 12.684905 2.526889 0.106441 C 0.111426 2.402301 26.005945 -0.076542 C 8.783815 2.379812 24.649937 -0.012594 C 0.028755 1.204567 23.930172 -0.094550 C 8.250945 3.586553 23.970336 0.566098 C 7.738743 -0.447260 7.231425 0.554924 C 4.690692 8.552375 24.765375 -0.002949 C 3.737277 8.215277 25.701920 -0.084695 C 2.955495 9.191358 26.306778 -0.141336 C 3.123534 10.541357 25.979346 0.074505 C 4.065266 10.872136 25.005297 -0.142276 C 4.841657 9.893862 24.406823 -0.101474 C 2.319287 14.522943 0.065965 0.097733 C 1.863696 14.332174 1.367446 -0.198412 C 1.090900 0.391092 2.005552 0.095772 C 0.790768 1.566044 1.330208 -0.172524 C 1.240967 1.788456 0.025801 0.099521 C 2.002081 -2.125484 26.002221 -0.194599 C 0.528377 0.163885 3.353581 0.074028 C 1.218502 14.369207 4.341728 -0.138356 C 0.642499 14.171008 5.588681 -0.091783 C 8.369560 -0.271262 5.874352 -0.004165 C 7.670450 0.413002 4.900303 -0.098049 C 8.231176 0.635037 3.653616 -0.146638 C 0.821320 0.099187 25.926680 0.075414 C 0.616440 4.206412 0.037238 -0.135478 C 0.534667 0.082080 24.562426 -0.144204 C 5.568624 7.520172 24.128333 0.550477 C 4.381574 11.321492 12.706529 -0.076542 C 4.695185 11.299003 11.350520 -0.012595 C 4.464245 10.123758 10.630756 -0.094549 C 5.228055 12.505744 10.670920 0.566092 C 5.740257 5.548549 20.530841 0.554925 C 8.788308 2.556566 11.465959 -0.002948 C 0.755723 2.219468 12.402504 -0.084694 C 1.537505 3.195549 13.007361 -0.141337 C 1.369466 4.545548 12.679930 0.074505 C 0.427734 4.876327 11.705880 -0.142277 C 8.637343 3.898053 11.107407 -0.101473 C 2.173713 5.603752 13.365382 0.097733 C 2.629304 5.412983 14.666863 -0.198413 C 3.402100 6.386901 15.304969 0.095773 C 3.702232 7.561853 14.629624 -0.172525 C 3.252033 7.784265 13.325217 0.099520 C 2.490919 6.793707 12.702805 -0.194599 C 3.964623 6.159694 16.652997 0.074028 C 3.274498 5.450016 17.641144 -0.138356 C 3.850501 5.251817 18.888097 -0.091784 C 5.109440 5.724547 19.173769 -0.004163 C 5.808550 6.408811 18.199720 -0.098050 C 5.247824 6.630846 16.953032 -0.146638 C 3.671680 9.018378 12.627264 0.075414 C 3.876560 10.202221 13.336655 -0.135479 C 3.958333 9.001271 11.263010 -0.144204 C 7.910376 1.524363 10.828917 0.550469 C 4.604426 0.670126 13.892304 -0.076542 C 4.290815 0.692615 15.248313 -0.012596 C 4.521755 1.867860 15.968077 -0.094548 C 3.757945 -0.514126 15.927913 0.566097 C 3.245743 6.443069 6.067992 0.554921 C 0.197692 9.435052 15.132874 -0.002950 C 8.230277 9.772150 14.196329 -0.084694 C 7.448495 8.796069 13.591472 -0.141337 C 7.616534 7.446070 13.918903 0.074504 C 8.558266 7.115291 14.892953 -0.142276 C 0.348657 8.093565 15.491426 -0.101473 C 6.812287 6.387866 13.233451 0.097733 C 6.356696 6.578635 11.931970 -0.198413 C 5.583900 5.604717 11.293864 0.095773 C 5.283768 4.429765 11.969209 -0.172526 C 5.733967 4.207353 13.273616 0.099521 C 6.495081 5.197911 13.896028 -0.194600 C 5.021377 5.831924 9.945836 0.074027 C 5.711502 6.541602 8.957689 -0.138357 C 5.135499 6.739801 7.710736 -0.091782 C 3.876560 6.267071 7.425064 -0.004165 C 3.177450 5.582807 8.399113 -0.098049 C 3.738176 5.360772 9.645801 -0.146638 C 5.314320 2.973240 13.971569 0.075413 C 5.109440 1.789397 13.262178 -0.135479 C 5.027667 2.990347 15.335823 -0.144204 C 1.075624 10.467255 15.769916 0.550472 C 8.874574 9.589317 0.592888 -0.076541 C 0.202185 9.611806 1.948896 -0.012595 C -0.028755 10.787051 2.668661 -0.094549 C 0.735055 8.405065 2.628497 0.566103 C 1.247257 12.438878 19.367408 0.554924 C 4.295308 3.439243 1.833458 -0.002949 C 5.248723 3.776341 0.896913 -0.084695 C 6.030505 2.800260 0.292055 -0.141336 C 5.862466 1.450261 0.619487 0.074505 C 4.920734 1.119482 1.593536 -0.142276 C 4.144343 2.097756 2.192010 -0.101473 C 6.666713 -2.531325 26.532868 0.097733 C 7.122304 -2.340556 25.231387 -0.198412 C 7.895100 11.600526 24.593281 0.095772 C 8.195232 10.425574 25.268625 -0.172523 C 7.745033 13.126544 -0.025801 0.099520 C 6.983919 14.117102 0.596612 -0.194598 C 8.457623 11.827733 23.245252 0.074028 C 7.767498 -2.377589 22.257105 -0.138357 C 8.343501 -2.179390 21.010152 -0.091783 C 0.616440 12.262880 20.724481 -0.004164 C 1.315550 11.578616 21.698530 -0.098049 C 0.754824 11.356581 22.945217 -0.146638 C 8.164680 11.892431 0.672153 0.075414 C 8.369560 7.785206 26.561595 -0.135478 C 8.451333 11.909538 2.036407 -0.144204 C 3.417376 4.471446 2.470500 0.550473 O 8.380344 13.948737 8.153872 -0.455646 O 6.563374 -0.003665 7.361493 -0.517873 O 7.945421 3.543094 22.773921 -0.495909 O 8.117952 4.648509 24.639297 -0.514620 O 6.483399 7.879635 23.361489 -0.517554 O 5.368236 6.300487 24.396450 -0.476761 O 5.098656 5.029546 21.453289 -0.455649 O 6.915626 5.992144 20.660910 -0.517874 O 5.533579 12.462285 9.474504 -0.495901 O 5.361048 13.567700 11.339880 -0.514615 O 6.995601 1.883826 10.062073 -0.517551 O 8.110764 0.304678 11.097033 -0.476753 O 3.887344 6.962072 5.145544 -0.455641 O 2.070374 5.999474 5.937923 -0.517874 O 3.452421 -0.470667 17.124329 -0.495906 O 3.624952 -1.576082 15.258953 -0.514619 O 1.990399 10.107792 16.536760 -0.517553 O 0.875236 11.686940 15.501800 -0.476755 O 0.605656 -1.957119 18.444961 -0.455644 O 2.422626 11.995283 19.237340 -0.517873 O 1.040579 8.448524 3.824912 -0.495912 O 0.868048 7.343109 1.959536 -0.514623 O 2.502601 4.111983 3.237344 -0.517554 O 3.617764 5.691131 2.202383 -0.476755 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 Cd 7.299148 5.825346 22.835364 0.994448 139.474253 0.33474435E+04 0.11954640E+06 20.608960 17.945663 0.888080 2.006082 0.999187 75.124979 196.957241 0.475385 0.360775 -1.209606 0.011532 0.013244 -0.017823 0.025020 0.102773 -0.047127 -0.033089 0.096881 -0.204589 -0.084075 -0.078009 0.162084 24.545671 20.348674 -9.297392 5.720533 26.750810 -0.754859 26.537528 0.036226 2 Cd 6.179852 -0.170463 9.535948 0.994445 139.474370 0.33474498E+04 0.11954669E+06 20.608985 17.945692 0.888037 2.006071 0.999187 75.124962 196.957338 0.475384 0.360776 -1.209606 -0.011526 0.013243 -0.017822 0.025017 -0.102771 0.047130 -0.033088 0.096883 -0.204582 -0.084073 -0.078011 0.162083 24.545688 20.348687 9.297394 -5.720524 26.750831 -0.754855 26.537547 0.036227 3 Cd 2.806148 12.162081 17.062885 0.994446 139.474061 0.33474401E+04 0.11954625E+06 20.608946 17.945659 0.888057 2.006076 0.999187 75.124920 196.957093 0.475385 0.360776 -1.209606 0.011530 -0.013242 0.017823 0.025019 -0.102773 0.047128 -0.033088 0.096884 -0.204588 -0.084074 -0.078010 0.162085 24.545641 20.348649 9.297380 -5.720509 26.750792 -0.754855 26.537483 0.036219 4 Cd 1.686852 6.166272 3.763469 0.994448 139.473649 0.33474269E+04 0.11954565E+06 20.608898 17.945616 0.888074 2.006082 0.999187 75.124845 196.956729 0.475386 0.360775 -1.209607 -0.011530 -0.013242 0.017821 0.025018 0.102775 -0.047125 -0.033088 0.096886 -0.204593 -0.084076 -0.078011 0.162086 24.545586 20.348603 -9.297353 5.720502 26.750722 -0.754853 26.537431 0.036250 5 H -0.021566 3.182288 26.495098 0.122552 1.089172 0.75501759E+01 0.73133194E+02 1.748799 1.603324 -1.176569 2.326384 0.996268 3.515340 9.808730 0.495259 1.276782 -0.708600 -0.003930 0.032986 0.021328 0.039477 -0.005465 -0.000526 0.003226 -0.008752 0.004512 -0.007851 0.000032 0.007820 1.849438 1.383936 -0.153277 0.030365 2.500307 0.407509 1.664071 0.000548 6 H 8.826049 1.176483 23.018630 0.123141 1.149879 0.84719151E+01 0.83237747E+02 1.727999 1.638727 -0.990414 2.418037 0.998137 3.296150 8.832487 0.524451 1.188674 -0.731963 -0.005139 -0.001262 -0.040338 0.040684 -0.004407 0.002359 0.004842 -0.009027 0.039131 -0.013460 -0.001049 0.014510 1.747731 1.383802 -0.061979 0.189997 1.604135 -0.051638 2.255255 0.000399 7 H 3.615966 7.322025 25.931202 0.129662 1.058576 0.76233906E+01 0.72974889E+02 1.638152 1.557015 -0.875652 2.478288 0.999247 3.177817 8.414368 0.536552 1.192529 -0.731127 -0.006085 -0.040470 0.011931 0.042629 0.004536 -0.007780 -0.008361 -0.015823 -0.012968 -0.013142 -0.003333 0.016475 1.664415 1.443399 0.039286 -0.101060 2.209893 -0.139572 1.339953 0.000501 8 H 2.314794 11.868318 0.335145 0.112915 1.097816 0.80490154E+01 0.79396055E+02 1.766944 1.664687 -1.212325 2.302984 0.994580 3.658741 10.376169 0.480946 1.291081 -0.705082 -0.023929 -0.013516 0.025155 0.037257 -0.001796 -0.010432 -0.003938 -0.013101 -0.005588 -0.015023 0.005559 0.009464 1.808899 2.065488 0.131313 -0.522096 1.621309 -0.080262 1.739901 -0.000006 9 H 4.173098 11.761673 24.755534 0.113534 1.072940 0.81862772E+01 0.80656246E+02 1.720850 1.667107 -0.974955 2.418227 0.997851 3.450900 9.610371 0.488296 1.273127 -0.711378 0.006091 0.036065 -0.012714 0.038722 0.000219 -0.011756 -0.007255 -0.022049 -0.006407 -0.018993 0.002766 0.016227 1.734041 1.687702 0.002489 -0.059561 2.091482 -0.071813 1.422939 0.000074 10 H 5.467981 10.130427 23.760738 0.116941 1.151281 0.86401499E+01 0.86266958E+02 1.796032 1.704883 -1.098593 2.359323 0.996485 3.545646 9.933553 0.486277 1.261534 -0.713150 0.024613 0.010840 -0.029488 0.039911 0.000711 -0.011492 -0.006734 -0.010466 0.008415 -0.014915 0.000796 0.014118 1.838439 2.091167 0.124229 -0.458243 1.592764 -0.059451 1.831387 0.000264 11 H 2.074867 13.545997 1.816700 0.120566 1.148079 0.90250147E+01 0.91400816E+02 1.815931 1.762459 -1.240046 2.293821 0.995407 3.628628 10.350675 0.468579 1.290688 -0.706729 0.010086 -0.029476 0.017358 0.035663 -0.010612 0.000496 -0.006968 -0.010163 0.006042 -0.013547 -0.000480 0.014027 1.828944 1.591870 -0.138306 -0.050634 2.097339 -0.186049 1.797623 0.000012 12 H 0.281262 2.219105 1.752863 0.122861 1.086442 0.84339339E+01 0.84737232E+02 1.811816 1.751425 -1.252008 2.295198 0.994512 3.701446 10.829189 0.446970 1.363905 -0.690821 -0.018143 0.025641 0.019057 0.036740 -0.010029 -0.007472 0.005383 -0.008617 0.007428 -0.013031 -0.002495 0.015526 1.842947 1.775625 -0.245188 -0.223474 2.028327 0.077472 1.724888 0.000065 13 H 2.302213 -1.991198 25.133237 0.121919 1.098548 0.86139281E+01 0.86523329E+02 1.789884 1.742789 -1.137812 2.345985 0.996073 3.609827 10.370494 0.461163 1.322269 -0.700062 0.012789 0.008361 -0.032518 0.035929 -0.001138 -0.010651 -0.007051 -0.006724 0.018810 -0.014053 -0.000531 0.014585 1.804067 1.723273 -0.165878 -0.166015 1.628094 -0.039803 2.060832 0.000008 14 H 2.064983 14.027939 4.162717 0.117945 1.055095 0.75622544E+01 0.71715879E+02 1.588635 1.514818 -0.785117 2.506116 0.999696 3.114229 8.013132 0.567598 1.137891 -0.745198 0.035460 -0.015471 -0.003516 0.038848 -0.011196 -0.002566 -0.007986 0.018415 0.004314 -0.018663 0.004768 0.013895 1.612903 1.970607 -0.196201 -0.195947 1.339117 0.029403 1.528985 0.000021 15 H 1.116960 13.709840 6.242746 0.124491 1.124710 0.80179219E+01 0.77175293E+02 1.661186 1.561329 -0.904432 2.459238 0.998913 3.157732 8.191797 0.558125 1.140140 -0.744660 0.022291 -0.020430 0.027215 0.040681 -0.011801 0.003319 -0.007897 0.014096 -0.002896 -0.015388 -0.001548 0.016937 1.696988 1.582671 -0.201915 0.252265 1.492541 -0.324326 2.015751 0.000596 16 H 6.814982 0.729998 5.083037 0.121857 1.110869 0.80662011E+01 0.78240937E+02 1.681099 1.592239 -0.986713 2.417554 0.998312 3.272495 8.696930 0.535750 1.178634 -0.733932 -0.036550 0.015631 0.006995 0.040363 -0.011151 0.000949 -0.004385 0.015227 -0.011291 -0.012947 -0.002872 0.015819 1.710829 2.093329 -0.270165 -0.230069 1.383319 0.033313 1.655840 0.000469 17 H 7.749526 1.101205 3.008328 0.108905 1.100959 0.81091606E+01 0.80146900E+02 1.771886 1.672054 -1.210681 2.300081 0.994880 3.672284 10.428466 0.479335 1.292873 -0.704762 -0.020194 0.020606 -0.020999 0.035684 -0.009156 -0.002881 -0.005733 0.006667 0.004320 -0.013220 0.004045 0.009175 1.820158 1.796870 -0.211067 0.302934 1.559905 -0.327762 2.103699 0.000192 18 H 0.823118 4.240959 0.944259 0.112336 1.076570 0.80031102E+01 0.79394363E+02 1.797056 1.700886 -1.216744 2.302200 0.994370 3.743176 10.896699 0.455462 1.355573 -0.691594 0.008937 0.005576 0.033093 0.034729 -0.004454 0.001375 0.002269 -0.014688 0.020179 -0.012153 0.004081 0.008071 1.834081 1.571126 -0.025674 0.357085 1.722429 -0.004188 2.208689 -0.000081 19 H 0.685632 -0.693287 24.071944 0.106440 1.146210 0.84917555E+01 0.85043598E+02 1.829032 1.717191 -1.286143 2.263344 0.994130 3.779267 10.862659 0.469668 1.302180 -0.702321 0.008082 -0.025678 -0.021899 0.034703 -0.007075 0.000194 -0.000044 -0.009802 0.029549 -0.013533 0.003679 0.009853 1.888150 1.491223 -0.160036 0.002010 2.409788 0.393025 1.763440 0.000002 20 H 4.514566 12.101479 13.195681 0.122552 1.089165 0.75501140E+01 0.73132459E+02 1.748793 1.603319 -1.176556 2.326392 0.996268 3.515327 9.808691 0.495258 1.276785 -0.708599 0.003930 0.032986 0.021328 0.039477 0.005465 0.000526 0.003226 -0.008753 0.004511 -0.007852 0.000032 0.007820 1.849432 1.383932 0.153277 -0.030365 2.500298 0.407506 1.664065 0.000541 21 H 4.652951 10.095674 9.719214 0.123141 1.149873 0.84718541E+01 0.83236995E+02 1.727993 1.638721 -0.990401 2.418043 0.998137 3.296137 8.832443 0.524451 1.188675 -0.731963 0.005139 -0.001261 -0.040338 0.040684 0.004408 -0.002360 0.004841 -0.009027 0.039131 -0.013461 -0.001049 0.014509 1.747725 1.383798 0.061979 -0.189997 1.604129 -0.051638 2.255247 0.000399 22 H 0.877034 1.326216 12.631786 0.129662 1.058556 0.76232039E+01 0.72972647E+02 1.638132 1.556997 -0.875618 2.478306 0.999247 3.177780 8.414241 0.536555 1.192531 -0.731127 0.006084 -0.040471 0.011930 0.042629 -0.004535 0.007781 -0.008360 -0.015824 -0.012969 -0.013143 -0.003331 0.016474 1.664394 1.443382 -0.039285 0.101058 2.209862 -0.139569 1.339938 0.000486 23 H 2.178206 2.949127 13.634562 0.112916 1.097819 0.80490408E+01 0.79396367E+02 1.766946 1.664689 -1.212328 2.302982 0.994579 3.658745 10.376183 0.480946 1.291080 -0.705082 0.023929 -0.013516 0.025155 0.037257 0.001796 0.010432 -0.003938 -0.013101 -0.005588 -0.015023 0.005559 0.009464 1.808902 2.065490 -0.131314 0.522097 1.621311 -0.080262 1.739904 -0.000011 24 H 0.319902 5.765864 11.456117 0.113535 1.072939 0.81862718E+01 0.80656183E+02 1.720849 1.667106 -0.974955 2.418227 0.997851 3.450899 9.610369 0.488296 1.273127 -0.711378 -0.006091 0.036065 -0.012714 0.038722 -0.000219 0.011756 -0.007255 -0.022049 -0.006407 -0.018993 0.002766 0.016227 1.734041 1.687702 -0.002489 0.059561 2.091481 -0.071813 1.422939 0.000074 25 H 8.011019 4.134618 10.461321 0.116941 1.151271 0.86400619E+01 0.86265876E+02 1.796024 1.704876 -1.098575 2.359333 0.996485 3.545628 9.933497 0.486277 1.261538 -0.713149 -0.024613 0.010840 -0.029488 0.039911 -0.000711 0.011492 -0.006733 -0.010466 0.008414 -0.014915 0.000797 0.014118 1.838432 2.091158 -0.124228 0.458240 1.592758 -0.059450 1.831380 0.000264 26 H 2.418133 4.626806 15.116117 0.120566 1.148078 0.90250128E+01 0.91400785E+02 1.815931 1.762458 -1.240045 2.293821 0.995407 3.628628 10.350672 0.468579 1.290687 -0.706729 -0.010086 -0.029476 0.017357 0.035663 0.010612 -0.000496 -0.006967 -0.010163 0.006041 -0.013547 -0.000480 0.014027 1.828943 1.591869 0.138306 0.050634 2.097338 -0.186049 1.797622 0.000006 27 H 4.211738 8.214914 15.052280 0.122862 1.086443 0.84339538E+01 0.84737480E+02 1.811818 1.751426 -1.252013 2.295196 0.994512 3.701449 10.829200 0.446970 1.363904 -0.690821 0.018143 0.025642 0.019057 0.036740 0.010029 0.007472 0.005383 -0.008617 0.007428 -0.013031 -0.002495 0.015526 1.842949 1.775626 0.245188 0.223474 2.028329 0.077472 1.724890 0.000061 28 H 2.190787 6.927993 11.833821 0.121919 1.098548 0.86139270E+01 0.86523315E+02 1.789884 1.742789 -1.137811 2.345986 0.996073 3.609827 10.370494 0.461163 1.322269 -0.700062 -0.012789 0.008361 -0.032517 0.035929 0.001138 0.010651 -0.007051 -0.006724 0.018810 -0.014053 -0.000531 0.014585 1.804067 1.723273 0.165878 0.166016 1.628094 -0.039803 2.060833 0.000007 29 H 2.428017 5.108748 17.462134 0.117945 1.055095 0.75622517E+01 0.71715845E+02 1.588635 1.514817 -0.785117 2.506116 0.999696 3.114229 8.013131 0.567599 1.137891 -0.745198 -0.035460 -0.015471 -0.003516 0.038848 0.011196 0.002566 -0.007986 0.018415 0.004314 -0.018663 0.004768 0.013895 1.612903 1.970607 0.196201 0.195947 1.339117 0.029403 1.528985 0.000006 30 H 3.376040 4.790649 19.542163 0.124492 1.124726 0.80180656E+01 0.77177048E+02 1.661203 1.561344 -0.904452 2.459227 0.998913 3.157757 8.191891 0.558122 1.140141 -0.744659 -0.022292 -0.020431 0.027215 0.040681 0.011801 -0.003320 -0.007897 0.014096 -0.002900 -0.015388 -0.001549 0.016937 1.697006 1.582687 0.201918 -0.252269 1.492555 -0.324331 2.015775 0.000584 31 H 6.664018 6.725807 18.382453 0.121858 1.110874 0.80662476E+01 0.78241508E+02 1.681104 1.592244 -0.986723 2.417548 0.998312 3.272504 8.696963 0.535749 1.178634 -0.733932 0.036550 0.015631 0.006995 0.040363 0.011151 -0.000950 -0.004385 0.015227 -0.011292 -0.012947 -0.002872 0.015819 1.710834 2.093335 0.270166 0.230069 1.383322 0.033313 1.655845 0.000458 32 H 5.729474 7.097014 16.307745 0.108905 1.100960 0.81091694E+01 0.80147008E+02 1.771887 1.672054 -1.210681 2.300080 0.994880 3.672287 10.428476 0.479335 1.292872 -0.704762 0.020194 0.020606 -0.020999 0.035684 0.009156 0.002881 -0.005733 0.006667 0.004320 -0.013220 0.004045 0.009175 1.820159 1.796871 0.211067 -0.302934 1.559906 -0.327762 2.103700 0.000188 33 H 3.669882 10.236768 14.243675 0.112337 1.076571 0.80031208E+01 0.79394491E+02 1.797057 1.700886 -1.216747 2.302198 0.994370 3.743180 10.896711 0.455462 1.355572 -0.691594 -0.008937 0.005576 0.033093 0.034729 0.004454 -0.001375 0.002269 -0.014688 0.020180 -0.012153 0.004081 0.008071 1.834082 1.571126 0.025675 -0.357086 1.722429 -0.004188 2.208689 -0.000085 34 H 3.807368 8.225904 10.772527 0.106441 1.146211 0.84917620E+01 0.85043676E+02 1.829032 1.717191 -1.286143 2.263344 0.994130 3.779267 10.862658 0.469668 1.302180 -0.702321 -0.008082 -0.025678 -0.021899 0.034702 0.007075 -0.000194 -0.000044 -0.009802 0.029549 -0.013533 0.003679 0.009853 1.888150 1.491223 0.160035 -0.002010 2.409787 0.393025 1.763440 0.000001 35 H 4.471434 -0.109861 13.403152 0.122551 1.089166 0.75501261E+01 0.73132608E+02 1.748795 1.603321 -1.176558 2.326391 0.996268 3.515330 9.808702 0.495258 1.276785 -0.708599 -0.003930 -0.032986 -0.021328 0.039477 0.005465 0.000526 0.003227 -0.008753 0.004511 -0.007851 0.000031 0.007820 1.849434 1.383933 0.153277 -0.030365 2.500301 0.407507 1.664067 0.000540 36 H 4.333049 1.895944 16.879619 0.123139 1.149883 0.84719534E+01 0.83238235E+02 1.728005 1.638732 -0.990414 2.418036 0.998137 3.296155 8.832512 0.524449 1.188676 -0.731963 -0.005139 0.001262 0.040338 0.040684 0.004407 -0.002360 0.004842 -0.009027 0.039131 -0.013461 -0.001049 0.014510 1.747737 1.383806 0.061980 -0.189999 1.604140 -0.051638 2.255265 0.000392 37 H 8.108966 10.665402 13.967047 0.129661 1.058563 0.76232703E+01 0.72973446E+02 1.638140 1.557004 -0.875632 2.478299 0.999247 3.177792 8.414284 0.536553 1.192531 -0.731127 -0.006085 0.040471 -0.011931 0.042629 -0.004535 0.007781 -0.008360 -0.015824 -0.012969 -0.013142 -0.003332 0.016474 1.664402 1.443388 -0.039285 0.101059 2.209875 -0.139571 1.339944 0.000486 38 H 6.807794 9.042491 12.964271 0.112915 1.097818 0.80490325E+01 0.79396262E+02 1.766945 1.664688 -1.212328 2.302983 0.994579 3.658743 10.376175 0.480946 1.291080 -0.705082 -0.023929 0.013516 -0.025155 0.037257 0.001796 0.010432 -0.003938 -0.013101 -0.005588 -0.015023 0.005559 0.009464 1.808901 2.065490 -0.131314 0.522097 1.621310 -0.080262 1.739903 -0.000010 39 H 8.666098 6.225754 15.142716 0.113534 1.072940 0.81862749E+01 0.80656228E+02 1.720850 1.667107 -0.974956 2.418226 0.997851 3.450900 9.610375 0.488295 1.273128 -0.711378 0.006091 -0.036065 0.012714 0.038722 -0.000219 0.011756 -0.007255 -0.022049 -0.006407 -0.018993 0.002766 0.016227 1.734042 1.687703 -0.002489 0.059561 2.091483 -0.071813 1.422940 0.000072 40 H 0.974981 7.857000 16.137512 0.116941 1.151275 0.86400994E+01 0.86266338E+02 1.796027 1.704879 -1.098584 2.359328 0.996485 3.545635 9.933519 0.486277 1.261536 -0.713149 0.024613 -0.010840 0.029488 0.039911 -0.000711 0.011492 -0.006734 -0.010466 0.008414 -0.014915 0.000797 0.014118 1.838435 2.091162 -0.124229 0.458241 1.592760 -0.059451 1.831383 0.000261 41 H 6.567867 7.364812 11.482716 0.120566 1.148078 0.90250084E+01 0.91400731E+02 1.815930 1.762458 -1.240046 2.293821 0.995407 3.628627 10.350669 0.468579 1.290687 -0.706729 0.010086 0.029476 -0.017358 0.035663 0.010612 -0.000496 -0.006967 -0.010163 0.006042 -0.013547 -0.000480 0.014027 1.828943 1.591869 0.138306 0.050634 2.097337 -0.186049 1.797622 0.000008 42 H 4.774262 3.776704 11.546553 0.122862 1.086441 0.84339280E+01 0.84737157E+02 1.811815 1.751424 -1.252011 2.295197 0.994512 3.701444 10.829182 0.446970 1.363904 -0.690821 -0.018143 -0.025641 -0.019057 0.036740 0.010029 0.007472 0.005383 -0.008617 0.007428 -0.013031 -0.002495 0.015526 1.842946 1.775624 0.245187 0.223474 2.028326 0.077472 1.724888 0.000062 43 H 6.795213 5.063625 14.765012 0.121920 1.098547 0.86139196E+01 0.86523229E+02 1.789883 1.742789 -1.137811 2.345986 0.996073 3.609826 10.370493 0.461163 1.322270 -0.700062 0.012789 -0.008361 0.032518 0.035929 0.001138 0.010651 -0.007051 -0.006724 0.018810 -0.014053 -0.000531 0.014585 1.804066 1.723273 0.165878 0.166015 1.628093 -0.039803 2.060832 0.000005 44 H 6.557983 6.882870 9.136699 0.117945 1.055096 0.75622582E+01 0.71715928E+02 1.588636 1.514819 -0.785117 2.506116 0.999696 3.114230 8.013137 0.567598 1.137892 -0.745198 0.035460 0.015471 0.003516 0.038848 0.011196 0.002566 -0.007986 0.018415 0.004314 -0.018663 0.004768 0.013895 1.612904 1.970608 0.196201 0.195947 1.339118 0.029403 1.528986 0.000015 45 H 5.609960 7.200969 7.056670 0.124490 1.124711 0.80179312E+01 0.77175419E+02 1.661189 1.561331 -0.904427 2.459241 0.998913 3.157732 8.191804 0.558124 1.140142 -0.744659 0.022291 0.020430 -0.027216 0.040681 0.011801 -0.003319 -0.007897 0.014096 -0.002895 -0.015389 -0.001548 0.016936 1.696991 1.582674 0.201915 -0.252266 1.492544 -0.324327 2.015756 0.000599 46 H 2.321982 5.265811 8.216380 0.121857 1.110869 0.80662003E+01 0.78240926E+02 1.681099 1.592239 -0.986713 2.417553 0.998312 3.272495 8.696929 0.535750 1.178633 -0.733932 -0.036550 -0.015631 -0.006995 0.040363 0.011151 -0.000949 -0.004385 0.015227 -0.011291 -0.012947 -0.002872 0.015819 1.710829 2.093328 0.270165 0.230069 1.383318 0.033313 1.655839 0.000465 47 H 3.256526 4.894604 10.291088 0.108905 1.100960 0.81091676E+01 0.80146993E+02 1.771887 1.672055 -1.210682 2.300080 0.994880 3.672287 10.428479 0.479335 1.292873 -0.704762 -0.020194 -0.020606 0.020999 0.035684 0.009156 0.002881 -0.005733 0.006667 0.004320 -0.013220 0.004045 0.009175 1.820159 1.796872 0.211067 -0.302934 1.559907 -0.327762 2.103700 0.000190 48 H 5.316118 1.754850 12.355158 0.112336 1.076572 0.80031305E+01 0.79394616E+02 1.797059 1.700888 -1.216750 2.302197 0.994370 3.743183 10.896724 0.455462 1.355573 -0.691594 0.008937 -0.005576 -0.033093 0.034729 0.004454 -0.001375 0.002269 -0.014688 0.020179 -0.012153 0.004082 0.008071 1.834084 1.571128 0.025675 -0.357086 1.722431 -0.004187 2.208692 -0.000085 49 H 5.178632 3.765714 15.826306 0.106441 1.146210 0.84917571E+01 0.85043624E+02 1.829032 1.717192 -1.286142 2.263345 0.994130 3.779267 10.862662 0.469668 1.302181 -0.702321 0.008082 0.025678 0.021899 0.034703 0.007075 -0.000194 -0.000043 -0.009802 0.029549 -0.013533 0.003679 0.009853 1.888150 1.491223 0.160035 -0.002010 2.409787 0.393025 1.763441 -0.000001 50 H 0.021566 8.809330 0.103735 0.122552 1.089173 0.75501856E+01 0.73133309E+02 1.748799 1.603324 -1.176570 2.326384 0.996268 3.515342 9.808736 0.495259 1.276781 -0.708600 0.003930 -0.032986 -0.021328 0.039477 -0.005465 -0.000526 0.003227 -0.008752 0.004511 -0.007851 0.000031 0.007820 1.849439 1.383937 -0.153278 0.030365 2.500309 0.407509 1.664072 0.000548 51 H 0.159951 10.815135 3.580203 0.123140 1.149885 0.84719729E+01 0.83238471E+02 1.728007 1.638733 -0.990420 2.418034 0.998137 3.296160 8.832527 0.524449 1.188675 -0.731963 0.005139 0.001262 0.040338 0.040684 -0.004407 0.002359 0.004842 -0.009027 0.039131 -0.013460 -0.001049 0.014510 1.747738 1.383807 -0.061980 0.189999 1.604141 -0.051639 2.255266 0.000407 52 H 5.370034 4.669593 0.667631 0.129661 1.058573 0.76233568E+01 0.72974483E+02 1.638148 1.557012 -0.875646 2.478291 0.999247 3.177810 8.414344 0.536552 1.192530 -0.731127 0.006085 0.040470 -0.011931 0.042629 0.004536 -0.007780 -0.008360 -0.015823 -0.012968 -0.013142 -0.003333 0.016474 1.664411 1.443396 0.039286 -0.101060 2.209888 -0.139572 1.339950 0.000501 53 H 6.671206 0.123300 26.263688 0.112915 1.097817 0.80490204E+01 0.79396118E+02 1.766944 1.664687 -1.212326 2.302983 0.994580 3.658742 10.376173 0.480946 1.291081 -0.705082 0.023929 0.013516 -0.025155 0.037257 -0.001796 -0.010432 -0.003938 -0.013101 -0.005588 -0.015023 0.005559 0.009464 1.808900 2.065489 0.131314 -0.522097 1.621310 -0.080262 1.739902 -0.000007 54 H 4.812902 0.229945 1.843299 0.113534 1.072939 0.81862726E+01 0.80656195E+02 1.720850 1.667107 -0.974955 2.418227 0.997851 3.450899 9.610370 0.488295 1.273128 -0.711378 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0.93444587E+04 7.111862 6.168453 0.594909 2.244771 0.998771 26.476905 66.797988 0.793231 0.343375 -1.154441 0.032136 -0.013647 -0.014246 0.037708 -0.019329 -0.022424 0.014231 0.034710 -0.064601 -0.032389 -0.014484 0.046873 7.852724 9.247541 -1.100473 -2.948438 4.848109 0.322435 9.462522 0.078086 175 O 7.945421 3.543094 22.773921 -0.495909 27.185342 0.39321438E+03 0.87311844E+04 7.059999 6.017789 0.628062 2.257642 0.998693 26.272989 66.114666 0.798705 0.345363 -1.151444 -0.003320 -0.023260 0.019970 0.030835 0.002550 0.009917 -0.009450 0.056164 0.085550 -0.043837 0.009615 0.034222 7.878000 5.572830 -1.565051 2.431320 7.296327 -1.796529 10.764843 0.091269 176 O 8.117952 4.648509 24.639297 -0.514620 32.215330 0.45693977E+03 0.10501853E+05 7.955636 6.508571 0.808104 2.321312 0.998648 26.434223 66.995508 0.766576 0.347651 -1.153108 -0.009847 -0.036379 0.019271 0.042329 -0.003296 -0.003364 0.040783 -0.029299 -0.049114 -0.042052 -0.006810 0.048861 9.403859 5.818026 -2.401552 0.709146 15.053269 1.779123 7.340284 0.066036 177 O 6.483399 7.879635 23.361489 -0.517554 27.978086 0.44901436E+03 0.10310496E+05 7.218857 6.492445 0.720780 2.289926 0.998470 26.673645 68.344996 0.757703 0.352036 -1.145505 -0.037770 0.004651 0.009893 0.039321 0.008585 -0.018975 0.000253 0.061516 0.036400 -0.038179 -0.000837 0.039016 7.682257 8.298205 -0.512685 -2.548504 7.181772 1.150056 7.566793 0.066979 178 O 5.368236 6.300487 24.396450 -0.476761 26.570608 0.41210319E+03 0.92566323E+04 6.954693 6.193492 0.729469 2.290634 0.999131 26.318867 66.567195 0.781201 0.349057 -1.148626 -0.015865 0.009486 0.006323 0.019536 0.014770 0.021885 -0.015062 -0.073888 -0.031303 -0.050005 0.002750 0.047254 7.537778 5.637433 -0.881580 -0.502050 11.718272 0.449031 5.257629 0.132993 179 O 5.098656 5.029546 21.453289 -0.455649 25.296213 0.37990067E+03 0.83703558E+04 6.737987 5.944527 0.756382 2.303934 0.999132 25.954496 65.241558 0.796960 0.348816 -1.147606 0.003928 0.001818 -0.020157 0.020617 -0.003065 -0.034885 -0.009211 -0.025729 0.011085 -0.042800 0.010768 0.032032 7.324990 5.667067 0.656016 -0.726554 5.291712 -1.645706 11.016190 0.161193 180 O 6.915626 5.992144 20.660910 -0.517874 27.586433 0.41554368E+03 0.93444813E+04 7.111850 6.168442 0.594920 2.244774 0.998771 26.477023 66.798209 0.793235 0.343373 -1.154443 -0.032138 -0.013649 -0.014241 0.037708 0.019324 0.022432 0.014239 0.034705 -0.064629 -0.032405 -0.014473 0.046878 7.852712 9.247527 1.100470 2.948441 4.848101 0.322437 9.462508 0.078059 181 O 5.533579 12.462285 9.474504 -0.495901 27.185075 0.39320981E+03 0.87310603E+04 7.059974 6.017772 0.628055 2.257642 0.998693 26.272755 66.114056 0.798703 0.345365 -1.151442 0.003318 -0.023267 0.019971 0.030842 -0.002543 -0.009916 -0.009441 0.056133 0.085527 -0.043815 0.009602 0.034212 7.877968 5.572809 1.565041 -2.431306 7.296295 -1.796516 10.764800 0.091316 182 O 5.361048 13.567700 11.339880 -0.514615 32.215156 0.45693657E+03 0.10501765E+05 7.955628 6.508564 0.808091 2.321309 0.998648 26.434080 66.995180 0.766574 0.347653 -1.153107 0.009845 -0.036382 0.019276 0.042334 0.003298 0.003357 0.040780 -0.029298 -0.049075 -0.042041 -0.006816 0.048857 9.403849 5.818020 2.401551 -0.709144 15.053255 1.779117 7.340272 0.066043 183 O 6.995601 1.883826 10.062073 -0.517551 27.977941 0.44901159E+03 0.10310423E+05 7.218869 6.492456 0.720757 2.289920 0.998470 26.673424 68.344543 0.757697 0.352040 -1.145502 0.037774 0.004661 0.009895 0.039326 -0.008588 0.018979 0.000247 0.061473 0.036354 -0.038151 -0.000857 0.039008 7.682269 8.298216 0.512683 2.548505 7.181788 1.150055 7.566802 0.067012 184 O 8.110764 0.304678 11.097033 -0.476753 26.570346 0.41209798E+03 0.92565012E+04 6.954739 6.193531 0.729410 2.290620 0.999131 26.318299 66.566071 0.781182 0.349066 -1.148617 0.015876 0.009496 0.006332 0.019553 -0.014764 -0.021829 -0.015057 -0.073828 -0.031290 -0.049934 0.002710 0.047224 7.537830 5.637471 0.881587 0.502056 11.718357 0.449039 5.257662 0.132993 185 O 3.887344 6.962072 5.145544 -0.455641 25.295948 0.37989559E+03 0.83702261E+04 6.738008 5.944546 0.756335 2.303923 0.999132 25.954012 65.240529 0.796946 0.348822 -1.147599 -0.003923 -0.001819 0.020167 0.020626 -0.003051 -0.034846 -0.009205 -0.025666 0.011067 -0.042741 0.010736 0.032005 7.325014 5.667087 0.656020 -0.726557 5.291728 -1.645712 11.016227 0.161219 186 O 2.070374 5.999474 5.937923 -0.517874 27.586348 0.41554213E+03 0.93444405E+04 7.111854 6.168446 0.594913 2.244772 0.998771 26.476900 66.797944 0.793232 0.343374 -1.154441 0.032136 0.013646 0.014248 0.037709 0.019332 0.022422 0.014229 0.034712 -0.064609 -0.032389 -0.014486 0.046874 7.852716 9.247531 1.100471 2.948438 4.848104 0.322436 9.462513 0.078082 187 O 3.452421 -0.470667 17.124329 -0.495906 27.185174 0.39321165E+03 0.87311086E+04 7.059974 6.017772 0.628061 2.257643 0.998693 26.272889 66.114356 0.798706 0.345363 -1.151444 -0.003320 0.023262 -0.019970 0.030837 -0.002548 -0.009917 -0.009447 0.056154 0.085543 -0.043830 0.009611 0.034219 7.877968 5.572809 1.565041 -2.431306 7.296296 -1.796517 10.764798 0.091288 188 O 3.624952 -1.576082 15.258953 -0.514619 32.215225 0.45693783E+03 0.10501798E+05 7.955624 6.508561 0.808099 2.321311 0.998648 26.434165 66.995348 0.766576 0.347652 -1.153108 -0.009846 0.036380 -0.019273 0.042331 0.003296 0.003362 0.040782 -0.029298 -0.049102 -0.042049 -0.006811 0.048860 9.403845 5.818018 2.401550 -0.709143 15.053250 1.779117 7.340267 0.066038 189 O 1.990399 10.107792 16.536760 -0.517553 27.978005 0.44901282E+03 0.10310455E+05 7.218863 6.492450 0.720766 2.289922 0.998470 26.673527 68.344753 0.757700 0.352038 -1.145503 -0.037772 -0.004657 -0.009894 0.039323 -0.008588 0.018978 0.000249 0.061494 0.036376 -0.038165 -0.000848 0.039013 7.682262 8.298210 0.512684 2.548504 7.181780 1.150055 7.566796 0.066995 190 O 0.875236 11.686940 15.501800 -0.476755 26.570390 0.41209884E+03 0.92565188E+04 6.954707 6.193504 0.729439 2.290628 0.999131 26.318510 66.566440 0.781191 0.349062 -1.148621 -0.015872 -0.009491 -0.006329 0.019546 -0.014767 -0.021853 -0.015059 -0.073854 -0.031294 -0.049964 0.002727 0.047237 7.537794 5.637445 0.881581 0.502051 11.718300 0.449034 5.257638 0.132989 191 O 0.605656 -1.957119 18.444961 -0.455644 25.295958 0.37989577E+03 0.83702266E+04 6.737980 5.944522 0.756348 2.303925 0.999132 25.954176 65.240816 0.796953 0.348819 -1.147602 0.003925 -0.001818 0.020164 0.020623 0.003056 0.034860 -0.009207 -0.025690 0.011073 -0.042762 0.010748 0.032014 7.324980 5.667064 -0.656018 0.726557 5.291708 -1.645705 11.016168 0.161173 192 O 2.422626 11.995283 19.237340 -0.517873 27.586347 0.41554221E+03 0.93444417E+04 7.111848 6.168442 0.594912 2.244771 0.998771 26.476932 66.798000 0.793233 0.343374 -1.154442 -0.032137 0.013647 0.014245 0.037709 -0.019329 -0.022426 0.014232 0.034710 -0.064611 -0.032393 -0.014482 0.046875 7.852706 9.247521 -1.100471 -2.948430 4.848101 0.322435 9.462497 0.078067 193 O 1.040579 8.448524 3.824912 -0.495912 27.185345 0.39321452E+03 0.87311861E+04 7.059987 6.017780 0.628069 2.257644 0.998693 26.273051 66.114765 0.798708 0.345362 -1.151445 0.003322 0.023257 -0.019969 0.030833 0.002554 0.009917 -0.009454 0.056180 0.085559 -0.043848 0.009622 0.034226 7.877985 5.572820 -1.565047 2.431314 7.296313 -1.796524 10.764823 0.091308 194 O 0.868048 7.343109 1.959536 -0.514623 32.215334 0.45693997E+03 0.10501856E+05 7.955625 6.508563 0.808107 2.321313 0.998648 26.434271 66.995573 0.766579 0.347650 -1.153110 0.009848 0.036377 -0.019269 0.042327 -0.003295 -0.003369 0.040785 -0.029299 -0.049135 -0.042058 -0.006806 0.048864 9.403844 5.818017 -2.401546 0.709144 15.053243 1.779122 7.340273 0.066046 195 O 2.502601 4.111983 3.237344 -0.517554 27.978032 0.44901329E+03 0.10310466E+05 7.218850 6.492439 0.720775 2.289925 0.998470 26.673610 68.344893 0.757703 0.352037 -1.145505 0.037771 -0.004653 -0.009893 0.039321 0.008587 -0.018975 0.000251 0.061513 0.036397 -0.038177 -0.000839 0.039016 7.682248 8.298196 -0.512683 -2.548500 7.181763 1.150052 7.566785 0.067009 196 O 3.617764 5.691131 2.202383 -0.476755 26.570458 0.41210026E+03 0.92565521E+04 6.954681 6.193482 0.729457 2.290632 0.999131 26.318722 66.566831 0.781199 0.349058 -1.148625 0.015867 -0.009489 -0.006325 0.019540 0.014768 0.021872 -0.015060 -0.073877 -0.031299 -0.049989 0.002741 0.047248 7.537764 5.637423 -0.881576 -0.502048 11.718250 0.449028 5.257620 0.133038 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 2.898527 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= 176210 The rms potential error without charges in kcal/mol is= 6.30091 The rms potential error with partial charges in kcal/mol is= 0.41862 The RRMSE value at monopole order= 0.06644 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.42520 The RRMSE value at monopole order with cloud penetration is= 0.06748 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32601 The RRMSE value at dipole order= 0.05174 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31273 The RRMSE value at dipole order with cloud penetration= 0.04963 ****************************************************** 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.