332 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.021000 0.000000 0.000000 }, { -5.060651 17.857786 0.000000 }, { 0.000000 0.000000 20.571000 }] Zn 7.595692 10.321443 18.431822 0.872300 Zn -0.295600 2.967785 7.246546 0.778211 Zn -4.165668 16.465236 8.146322 0.872300 Zn 8.786275 5.961108 17.532046 0.778211 Zn -1.635343 7.536343 2.139178 0.872300 Zn 6.255949 14.890001 13.324454 0.778211 Zn 10.126017 1.392550 12.424678 0.872300 Zn -2.825926 11.896678 3.038954 0.778211 H 7.848184 8.427089 15.868469 0.090334 H -2.518560 12.239727 16.177034 0.133298 H -2.283734 11.652205 13.811369 0.121646 H -2.631876 9.578916 12.431055 0.099939 H 7.528282 8.459233 13.107841 0.094518 H -1.555924 7.337764 13.788741 0.111590 H -0.660613 8.491377 13.204525 0.105970 H 8.638163 6.930607 11.567073 0.103544 H -1.360919 7.991359 11.028113 0.098741 H -0.749942 5.535914 12.155404 0.128482 H 0.347402 6.637739 11.937351 0.110256 H -1.006586 3.944785 10.160017 0.111324 H 0.632711 6.019860 7.265677 0.130172 H 0.468004 7.487770 9.224036 0.128445 H 9.067832 0.821458 8.693305 0.119206 H 7.772248 3.137613 5.803079 0.126903 H 5.908865 1.748277 6.504550 0.136135 H 1.933073 17.018470 8.816731 0.113333 H 0.630649 17.488130 8.078232 0.123317 H 5.370815 1.301833 9.711569 0.102238 H 6.669066 0.819672 10.454182 0.114629 H 5.182551 6.450232 17.612890 0.119609 H 3.833512 4.653739 18.069566 0.109080 H 5.242569 4.523377 1.213689 0.123880 H 3.588011 1.689347 2.133213 0.108294 H 2.461812 2.023287 4.101857 0.111679 H 2.029599 5.100184 0.724099 0.118931 H 0.642491 0.501804 5.582969 0.090334 H 5.948583 14.546952 5.891534 0.133298 H 5.713758 15.134474 3.525869 0.121646 H 6.061899 17.207763 2.145555 0.099939 H 0.962392 0.469660 2.822341 0.094518 H 10.046598 1.591129 3.503241 0.111590 H 9.151288 0.437516 2.919025 0.105970 H -0.147489 1.998286 1.281573 0.103544 H 9.851594 0.937534 0.742613 0.098741 H 9.240616 3.392979 1.869904 0.128482 H 8.143272 2.291154 1.651851 0.110257 H 9.497260 4.984108 20.445517 0.111324 H 7.857964 2.909033 17.551177 0.130172 H 8.022670 1.441123 19.509536 0.128445 H -0.577157 8.107435 18.978805 0.119206 H 0.718427 5.791280 16.088579 0.126904 H 2.581809 7.180616 16.790050 0.136134 H 1.496951 9.768209 19.102231 0.113333 H 2.799374 9.298549 18.363732 0.123317 H 3.119859 7.627060 19.997069 0.102237 H 1.821608 8.109221 0.168682 0.114629 H 3.308124 2.478661 7.327390 0.119608 H 4.657163 4.275154 7.784066 0.109080 H 3.248105 4.405516 11.499189 0.123880 H 4.902663 7.239546 12.418713 0.108295 H 6.028863 6.905606 14.387357 0.111679 H 6.461075 3.828709 11.009599 0.118931 H -1.887835 9.430697 4.702531 0.090334 H 8.478909 5.618059 4.393966 0.133298 H 8.244083 6.205581 6.759631 0.121646 H 8.592225 8.278870 8.139945 0.099939 H -1.567933 9.398553 7.463159 0.094518 H 7.516273 10.520022 6.782259 0.111590 H 6.620962 9.366409 7.366475 0.105970 H -2.677814 10.927179 9.003927 0.103544 H 7.321268 9.866427 9.542887 0.098741 H 6.710291 12.321872 8.415596 0.128482 H 5.612947 11.220047 8.633649 0.110256 H 6.966935 13.913001 10.410983 0.111324 H 5.327638 11.837926 13.305323 0.130172 H 5.492345 10.370016 11.346964 0.128445 H -3.107483 17.036328 11.877695 0.119206 H -1.811899 14.720173 14.767921 0.126904 H 0.051484 16.109509 14.066450 0.136135 H 4.027276 0.839316 11.754269 0.113333 H 5.329700 0.369656 12.492768 0.123317 H 0.589534 16.555953 10.859431 0.102238 H -0.708717 17.038114 10.116818 0.114629 H 0.777798 11.407554 2.958110 0.119609 H 2.126837 13.204047 2.501434 0.109080 H 0.717780 13.334409 19.357311 0.123880 H 2.372338 16.168439 18.437787 0.108295 H 3.498537 15.834499 16.469143 0.111679 H 3.930750 12.757602 19.846901 0.118931 H 5.317858 17.355982 14.988031 0.090334 H 0.011766 3.310834 14.679466 0.133298 H 0.246591 2.723312 17.045131 0.121646 H -0.101550 0.650023 18.425445 0.099939 H 4.997957 17.388126 17.748659 0.094518 H -4.086249 16.266657 17.067759 0.111590 H -3.190939 17.420270 17.651975 0.105970 H 6.107838 15.859500 19.289427 0.103544 H -3.891245 16.920252 19.828387 0.098741 H -3.280267 14.464807 18.701096 0.128482 H -2.182923 15.566632 18.919149 0.110257 H -3.536911 12.873678 0.125483 0.111324 H -1.897615 14.948753 3.019823 0.130172 H -2.062321 16.416663 1.061464 0.128445 H 6.537506 9.750351 1.592195 0.119206 H 5.241922 12.066506 4.482421 0.126904 H 3.378540 10.677170 3.780950 0.136134 H 4.463398 8.089577 1.468769 0.113333 H 3.160975 8.559237 2.207268 0.123316 H 2.840490 10.230726 0.573931 0.102237 H 4.138741 9.748565 20.402318 0.114629 H 2.652225 15.379125 13.243610 0.119608 H 1.303186 13.582632 12.786934 0.109080 H 2.712244 13.452270 9.071811 0.123880 H 1.057686 10.618240 8.152287 0.108295 H -0.068514 10.952180 6.183643 0.111679 H -0.500726 14.029077 9.561401 0.118931 C 8.057763 9.309264 15.662759 0.115491 C -2.609405 11.389696 15.808814 -0.031793 C -2.481944 11.068256 14.506669 -0.132979 C 8.352204 8.966394 13.179840 -0.098930 C -1.492811 8.005645 13.087270 -0.198369 C -1.508894 7.323478 11.715184 -0.197007 C -0.498235 6.296655 11.606158 -0.081540 C -0.614418 4.637667 9.678655 0.107324 C 0.277497 5.787708 8.094689 -0.039741 C 0.203646 6.596666 9.176723 -0.124094 C 8.520246 1.221473 8.057661 0.101869 C 7.799541 2.492947 6.471637 -0.049278 C 6.771360 1.730419 6.854257 -0.121748 C 1.378312 17.789926 8.617192 -0.089951 C 5.923878 0.528590 9.906994 -0.198814 C 6.911668 7.737779 19.042575 0.622469 C 6.068898 6.569879 19.429309 -0.038843 C 5.205807 6.060933 18.456301 -0.107771 C 4.389713 4.989465 18.734010 -0.149277 C 4.380558 4.407302 19.982669 0.089510 C 5.240579 4.903748 0.366164 -0.163139 C 6.108708 5.962715 0.098741 -0.045364 C 7.126723 6.321656 1.131405 0.566260 C 3.523956 3.171543 20.359119 -0.305727 C 2.364029 2.932248 19.369654 0.700201 C 4.488888 1.948284 20.303577 0.699112 C 2.891946 3.348335 1.184890 0.101231 C 3.032441 2.428659 2.229896 -0.178361 C 2.343662 2.626880 3.402443 -0.095003 C 1.479561 3.696562 3.579354 -0.057631 C 0.607417 3.725134 4.830071 0.610075 C 1.355721 4.643024 2.563147 0.005952 C 0.528675 5.893069 2.676287 0.607904 C 2.085547 4.455518 1.392657 -0.194385 C -4.627740 17.477415 5.377259 0.115491 C 6.039429 15.396983 5.523314 -0.031793 C 5.911968 15.718423 4.221169 -0.132979 C -4.922180 17.820285 2.894340 -0.098930 C 9.983486 0.923248 2.801770 -0.198369 C 9.999568 1.605415 1.429684 -0.197007 C 8.988909 2.632238 1.320658 -0.081540 C 9.105092 4.291226 19.964156 0.107324 C 8.213177 3.141185 18.380188 -0.039741 C 8.287029 2.332227 19.462223 -0.124094 C -0.029571 7.707420 18.343161 0.101869 C 0.691134 6.435946 16.757137 -0.049278 C 1.719315 7.198474 17.139757 -0.121748 C 2.051712 8.996753 18.902692 -0.089951 C 2.566797 8.400303 20.192494 -0.198814 C 1.579006 1.191114 8.757075 0.622469 C 2.421776 2.359014 9.143810 -0.038843 C 3.284867 2.867960 8.170801 -0.107771 C 4.100962 3.939428 8.448510 -0.149277 C 4.110116 4.521591 9.697169 0.089510 C 3.250096 4.025145 10.651664 -0.163139 C 2.381966 2.966178 10.384241 -0.045364 C 1.363952 2.607237 11.416905 0.566260 C 4.966719 5.757350 10.073619 -0.305727 C 6.126645 5.996645 9.084154 0.700201 C 4.001786 6.980609 10.018077 0.699112 C 5.598728 5.580558 11.470390 0.101231 C 5.458233 6.500234 12.515396 -0.178362 C 6.147012 6.302013 13.687943 -0.095003 C 7.011114 5.232331 13.864854 -0.057631 C 7.883257 5.203759 15.115571 0.610075 C 7.134953 4.285869 12.848647 0.005952 C 7.962000 3.035824 12.961787 0.607904 C 6.405127 4.473375 11.678157 -0.194385 C -2.097414 8.548522 4.908241 0.115491 C 8.569754 6.468090 4.762187 -0.031794 C 8.442293 6.789530 6.064331 -0.132979 C -2.391855 8.891392 7.391160 -0.098930 C 7.453160 9.852141 7.483730 -0.198369 C 7.469243 10.534308 8.855816 -0.197007 C 6.458584 11.561131 8.964842 -0.081540 C 6.574767 13.220119 10.892344 0.107324 C 5.682852 12.070078 12.476311 -0.039741 C 5.756703 11.261120 11.394277 -0.124094 C -2.559897 16.636313 12.513339 0.101869 C -1.839192 15.364839 14.099363 -0.049278 C -0.811011 16.127367 13.716743 -0.121748 C 4.582037 0.067860 11.953808 -0.089951 C 0.036471 17.329196 10.664006 -0.198814 C -0.951319 10.120007 1.528425 0.622469 C -0.108549 11.287907 1.141690 -0.038843 C 0.754542 11.796853 2.114699 -0.107771 C 1.570636 12.868321 1.836990 -0.149277 C 1.579791 13.450484 0.588331 0.089510 C 0.719770 12.954038 20.204836 -0.163139 C -0.148359 11.895071 20.472259 -0.045364 C -1.166374 11.536130 19.439595 0.566260 C 2.436393 14.686243 0.211881 -0.305727 C 3.596320 14.925538 1.201346 0.700201 C 1.471461 15.909502 0.267423 0.699112 C 3.068403 14.509451 19.386110 0.101231 C 2.927908 15.429127 18.341104 -0.178361 C 3.616687 15.230906 17.168557 -0.095003 C 4.480788 14.161224 16.991646 -0.057631 C 5.352932 14.132652 15.740929 0.610075 C 4.604628 13.214762 18.007853 0.005952 C 5.431674 11.964717 17.894713 0.607904 C 3.874802 13.402268 19.178343 -0.194385 C 10.588089 0.380371 15.193741 0.115491 C -0.079080 2.460803 15.047687 -0.031794 C 0.048381 2.139363 16.349831 -0.132979 C 10.882529 0.037501 17.676660 -0.098930 C -4.023137 16.934538 17.769230 -0.198369 C -4.039219 16.252371 19.141315 -0.197007 C -3.028560 15.225548 19.250342 -0.081540 C -3.144743 13.566560 0.606845 0.107324 C -2.252828 14.716601 2.190811 -0.039741 C -2.326680 15.525559 1.108777 -0.124094 C 5.989920 10.150366 2.227839 0.101869 C 5.269215 11.421840 3.813863 -0.049278 C 4.241034 10.659312 3.431243 -0.121748 C 3.908637 8.861033 1.668308 -0.089951 C 3.393552 9.457483 0.378506 -0.198814 C 4.381343 16.666672 11.813925 0.622469 C 3.538573 15.498772 11.427191 -0.038843 C 2.675482 14.989826 12.400199 -0.107771 C 1.859387 13.918358 12.122490 -0.149277 C 1.850233 13.336195 10.873831 0.089510 C 2.710253 13.832641 9.919336 -0.163139 C 3.578383 14.891608 10.186759 -0.045364 C 4.596397 15.250549 9.154095 0.566260 C 0.993630 12.100436 10.497381 -0.305727 C -0.166296 11.861141 11.486846 0.700201 C 1.958563 10.877177 10.552923 0.699112 C 0.361621 12.277228 9.100610 0.101231 C 0.502116 11.357552 8.055604 -0.178362 C -0.186663 11.555773 6.883057 -0.095002 C -1.050765 12.625455 6.706146 -0.057631 C -1.922908 12.654027 5.455429 0.610075 C -1.174604 13.571917 7.722353 0.005952 C -2.001651 14.821962 7.609213 0.607904 C -0.444778 13.384411 8.892843 -0.194385 N -2.907265 10.196796 16.518513 -0.267226 N -2.697113 9.723564 14.395586 0.051998 N -0.334753 5.851996 10.180588 0.069338 N -0.258214 4.559093 8.421767 -0.288273 N 8.900752 2.173293 7.218364 -0.278091 N 7.225942 0.919676 7.856065 0.081163 N -4.683711 16.589883 6.233013 -0.267226 N 6.127137 17.063115 4.110086 0.051998 N 8.825428 3.076897 20.466088 0.069339 N 8.748889 4.369800 18.707267 -0.288273 N -0.410078 6.755600 17.503864 -0.278091 N 1.264733 8.009217 18.141565 0.081163 N -2.153386 7.660990 4.052487 -0.267226 N 8.657462 8.134222 6.175414 0.051998 N 6.295102 12.005790 10.390412 0.069339 N 6.218563 13.298693 12.149233 -0.288273 N -2.940403 15.684493 13.352636 -0.278091 N -1.265593 16.938110 12.714935 0.081163 N -0.376940 1.267903 14.337987 -0.267226 N -0.166788 0.794671 16.460914 0.051998 N -2.865079 14.780889 0.104912 0.069338 N -2.788540 13.487986 1.863733 -0.288273 N 6.370427 11.102186 3.067136 -0.278091 N 4.695616 9.848569 2.429435 0.081163 O 7.989106 7.568130 18.425033 -0.549652 O 6.469536 8.889606 19.273587 -0.522362 O 7.901601 7.266333 0.876736 -0.555179 O 7.267128 5.573415 2.106470 -0.571677 O 0.932559 2.982250 5.745480 -0.580982 O -0.454051 4.266225 4.836242 -0.563440 O 0.906133 6.789530 3.379815 -0.569442 O -0.502587 5.926999 1.939845 -0.591574 O 0.501569 1.360763 8.139533 -0.549652 O 2.021139 0.039287 8.988087 -0.522362 O 0.589074 1.662560 11.162236 -0.555179 O 1.223547 3.355478 12.391970 -0.571677 O 7.558116 5.946643 16.030980 -0.580982 O 8.944726 4.662668 15.121742 -0.563440 O 7.584541 2.139363 13.665315 -0.569442 O 8.993262 3.001894 12.225345 -0.591574 O -2.028757 10.289656 2.145967 -0.549652 O -0.509187 8.968180 1.297413 -0.522362 O -1.941252 10.591453 19.694264 -0.555179 O -1.306779 12.284371 18.464530 -0.571677 O 5.027790 14.875536 14.825520 -0.580982 O 6.414400 13.591561 15.734758 -0.563440 O 5.054216 11.068256 17.191185 -0.569442 O 6.462936 11.930787 18.631155 -0.591574 O 5.458780 16.497023 12.431467 -0.549652 O 3.939210 17.818499 11.582913 -0.522362 O 5.371275 16.195226 9.408764 -0.555179 O 4.736802 14.502308 8.179030 -0.571677 O -1.597767 11.911143 4.540020 -0.580982 O -2.984377 13.195118 5.449258 -0.563440 O -1.624192 15.718423 6.905685 -0.569442 O -3.032913 14.855892 8.345655 -0.591574 F 1.646866 4.016216 19.154481 -0.183282 F 1.528119 1.992929 19.846901 -0.218609 F 2.777507 2.480446 18.172216 -0.211583 F 5.100363 1.875068 19.106345 -0.227344 F 3.828145 0.787528 20.431117 -0.228412 F 5.409029 1.987572 0.643872 -0.169030 F 6.843808 4.912677 8.868981 -0.183282 F 6.962555 6.935964 9.561401 -0.218609 F 5.713167 6.448447 7.886716 -0.211583 F 3.390312 7.053825 8.820845 -0.227344 F 4.662530 8.141365 10.145617 -0.228412 F 3.081645 6.941321 10.929372 -0.169030 F 4.313483 13.841570 1.416519 -0.183282 F 4.432230 15.864857 0.724099 -0.218609 F 3.182842 15.377340 2.398784 -0.211583 F 0.859986 15.982718 1.464655 -0.227344 F 2.132204 17.070258 0.139883 -0.228412 F 0.551320 15.870214 19.927128 -0.169030 F -0.883459 12.945109 11.702019 -0.183282 F -1.002206 10.921822 11.009599 -0.218609 F 0.247182 11.409339 12.684284 -0.211583 F 2.570037 10.803961 11.750155 -0.227344 F 1.297819 9.716421 10.425383 -0.228412 F 2.878704 10.916465 9.641628 -0.169030 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 Zn 7.595692 10.321443 18.431822 0.872300 91.683065 0.19455568E+04 0.62604319E+05 16.799803 14.565420 0.166762 1.918274 0.997965 46.572222 128.435498 0.465492 0.408915 -1.136032 -0.022586 0.023180 0.077645 0.084120 0.018223 0.020778 -0.030171 -0.055441 -0.076260 -0.054570 0.000946 0.053624 19.066692 17.556497 -0.596691 1.168724 19.851669 -0.653269 19.791910 -0.000003 2 Zn -0.295600 2.967785 7.246546 0.778211 96.682269 0.20257513E+04 0.65712057E+05 17.060249 14.641505 0.429140 1.980885 0.997248 48.054286 132.172819 0.475807 0.396841 -1.146916 0.064090 -0.041046 -0.036792 0.084534 -0.018003 -0.001369 -0.064335 -0.051696 0.067230 -0.056548 -0.027507 0.084055 19.240347 17.908718 1.029306 -1.744796 18.688939 1.606013 21.123384 -0.000001 3 Zn -4.165668 16.465236 8.146322 0.872300 91.683062 0.19455569E+04 0.62604321E+05 16.799802 14.565420 0.166762 1.918274 0.997965 46.572222 128.435497 0.465492 0.408915 -1.136032 0.022586 -0.023180 0.077645 0.084120 0.018223 -0.020778 0.030171 -0.055441 -0.076260 -0.054570 0.000946 0.053624 19.066691 17.556495 -0.596696 -1.168721 19.851671 0.653272 19.791906 -0.000003 4 Zn 8.786275 5.961108 17.532046 0.778211 96.682266 0.20257508E+04 0.65712037E+05 17.060249 14.641504 0.429139 1.980885 0.997248 48.054285 132.172817 0.475807 0.396841 -1.146916 -0.064090 0.041046 -0.036792 0.084534 -0.018003 0.001369 0.064335 -0.051696 0.067230 -0.056548 -0.027507 0.084055 19.240348 17.908724 1.029312 1.744799 18.688939 -1.606010 21.123380 -0.000001 5 Zn -1.635343 7.536343 2.139178 0.872300 91.683069 0.19455568E+04 0.62604317E+05 16.799803 14.565420 0.166762 1.918274 0.997965 46.572222 128.435497 0.465492 0.408915 -1.136032 0.022586 -0.023180 -0.077645 0.084120 0.018223 0.020778 -0.030171 -0.055441 -0.076261 -0.054570 0.000946 0.053624 19.066692 17.556497 -0.596691 1.168725 19.851669 -0.653269 19.791911 -0.000003 6 Zn 6.255949 14.890001 13.324454 0.778211 96.682266 0.20257513E+04 0.65712055E+05 17.060249 14.641505 0.429140 1.980885 0.997248 48.054286 132.172819 0.475807 0.396841 -1.146916 -0.064090 0.041046 0.036792 0.084534 -0.018003 -0.001369 -0.064335 -0.051696 0.067230 -0.056548 -0.027507 0.084055 19.240347 17.908719 1.029307 -1.744796 18.688938 1.606013 21.123383 -0.000001 7 Zn 10.126017 1.392550 12.424678 0.872300 91.683070 0.19455570E+04 0.62604324E+05 16.799803 14.565420 0.166762 1.918274 0.997965 46.572223 128.435501 0.465492 0.408915 -1.136032 -0.022586 0.023180 -0.077645 0.084120 0.018223 -0.020778 0.030171 -0.055441 -0.076260 -0.054570 0.000946 0.053624 19.066692 17.556495 -0.596695 -1.168721 19.851672 0.653271 19.791909 -0.000003 8 Zn -2.825926 11.896678 3.038954 0.778211 96.682281 0.20257510E+04 0.65712042E+05 17.060250 14.641504 0.429139 1.980885 0.997248 48.054286 132.172820 0.475807 0.396841 -1.146916 0.064090 -0.041046 0.036792 0.084534 -0.018003 0.001369 0.064335 -0.051696 0.067230 -0.056548 -0.027507 0.084055 19.240350 17.908725 1.029312 1.744800 18.688941 -1.606012 21.123385 -0.000001 9 H 7.848184 8.427089 15.868469 0.090334 1.130482 0.79404819E+01 0.78577159E+02 1.843467 1.682459 -1.227658 2.279909 0.995783 3.863471 11.213612 0.463002 1.336822 -0.694372 -0.013672 -0.040581 0.018188 0.046525 0.005128 -0.006753 -0.000445 -0.015709 0.022728 -0.014975 0.004548 0.010427 1.909021 1.394496 0.236771 -0.081080 2.666096 -0.275635 1.666470 -0.000000 10 H -2.518560 12.239727 16.177034 0.133298 1.089619 0.76079259E+01 0.74611940E+02 1.823758 1.670580 -1.274403 2.295111 0.994749 3.609545 10.487608 0.454009 1.375623 -0.688253 0.000999 0.047604 0.015722 0.050143 0.010606 -0.003974 0.001613 -0.039854 0.002992 -0.023800 0.001707 0.022093 1.896042 1.465903 -0.017637 0.037947 2.386657 0.449702 1.835565 -0.000000 11 H -2.283734 11.652205 13.811369 0.121646 1.052554 0.74626712E+01 0.73119244E+02 1.800512 1.666593 -1.285074 2.275806 0.993633 3.770969 11.091478 0.447892 1.395712 -0.683102 0.005760 0.033727 -0.023334 0.041415 0.004228 -0.003637 0.001091 -0.041962 0.018361 -0.024911 0.006524 0.018386 1.863841 1.480313 0.150177 -0.259474 1.922754 -0.534580 2.188457 0.000000 12 H -2.631876 9.578916 12.431055 0.099939 1.019505 0.77831250E+01 0.76839317E+02 1.747682 1.684014 -1.168171 2.311122 0.993850 3.866019 11.305477 0.454055 1.366370 -0.688756 0.007839 0.016036 -0.025948 0.031495 -0.000360 -0.000442 0.001672 -0.017899 0.028191 -0.013663 0.003758 0.009904 1.781740 1.429699 0.002095 -0.074308 1.875351 -0.397229 2.040171 0.000000 13 H 7.528282 8.459233 13.107841 0.094518 1.029301 0.79814725E+01 0.78701312E+02 1.710948 1.668274 -0.938905 2.410130 0.997351 3.739133 10.662836 0.475033 1.307624 -0.701616 -0.024056 -0.019829 -0.000441 0.031178 -0.000338 -0.004097 0.004256 0.018880 -0.002397 -0.010928 -0.000455 0.011383 1.720875 1.916888 0.415451 0.058558 1.802043 0.091367 1.443694 0.000000 14 H -1.555924 7.337764 13.788741 0.111590 0.937391 0.71416756E+01 0.68496610E+02 1.612422 1.584526 -0.818231 2.483268 0.997589 3.540308 9.960036 0.484403 1.318348 -0.700119 -0.005141 -0.024194 0.018516 0.030897 -0.003188 -0.005170 -0.004586 -0.008441 0.009033 -0.010028 0.002346 0.007682 1.621129 1.321084 0.023618 -0.096341 1.728885 -0.343095 1.813417 -0.000001 15 H -0.660613 8.491377 13.204525 0.105970 1.160026 0.95371902E+01 0.97117244E+02 1.784186 1.774459 -0.711733 2.523307 0.999167 3.531196 9.829068 0.485834 1.238063 -0.720098 0.022346 0.015802 -0.001257 0.027398 0.004684 -0.001341 0.005712 0.005586 -0.015137 -0.009807 0.001569 0.008238 1.765351 1.989747 0.320932 0.002466 1.778412 0.072656 1.527895 0.000000 16 H 8.638163 6.930607 11.567073 0.103544 0.930210 0.72341455E+01 0.70253278E+02 1.654702 1.634010 -1.129703 2.332253 0.993047 3.822685 11.153314 0.455694 1.384055 -0.685295 -0.023578 -0.015240 0.002998 0.028234 0.001941 -0.000287 0.002929 0.001244 -0.022248 -0.008225 0.002290 0.005935 1.658017 2.021103 0.267393 0.065386 1.534301 0.090211 1.418646 0.000000 17 H -1.360919 7.991359 11.028113 0.098741 0.969536 0.74622457E+01 0.72414252E+02 1.651821 1.620568 -0.859652 2.457010 0.996992 3.654221 10.365656 0.478250 1.319764 -0.699418 0.008894 0.018353 -0.014716 0.025150 -0.002588 -0.003848 -0.006926 -0.004657 0.003291 -0.008955 0.000520 0.008434 1.664682 1.393883 0.035521 -0.134564 1.816186 -0.298616 1.783975 -0.000000 18 H -0.749942 5.535914 12.155404 0.128482 0.956885 0.72433381E+01 0.70139702E+02 1.675880 1.627937 -1.056158 2.387626 0.995933 3.589512 10.348957 0.461013 1.372042 -0.688995 -0.014761 -0.023937 0.027090 0.039048 0.000485 -0.002451 -0.001684 -0.009057 0.023942 -0.008881 0.000175 0.008706 1.692498 1.435783 0.105256 -0.164303 1.980343 -0.335743 1.661368 -0.000001 19 H 0.347402 6.637739 11.937351 0.110256 1.069321 0.83420914E+01 0.82257456E+02 1.701369 1.667190 -0.675394 2.553503 0.999668 3.392698 9.332108 0.497140 1.249472 -0.717522 0.023583 0.017033 0.017676 0.034040 0.003510 0.003965 0.003437 0.012087 0.005184 -0.008458 -0.000768 0.009226 1.702275 2.097292 0.150625 0.139058 1.516158 0.116843 1.493376 -0.000001 20 H -1.006586 3.944785 10.160017 0.111324 1.023376 0.73409871E+01 0.71678815E+02 1.768080 1.654195 -1.284856 2.271655 0.994680 3.805251 11.196872 0.448766 1.397816 -0.682398 -0.018651 -0.043404 0.022481 0.052318 0.008990 -0.001421 0.002997 -0.026909 0.003214 -0.016995 0.000943 0.016052 1.807030 1.620232 0.313028 -0.259609 2.056009 -0.411010 1.744848 -0.000001 21 H 0.632711 6.019860 7.265677 0.130172 1.038575 0.74064615E+01 0.70861489E+02 1.664003 1.573452 -0.773684 2.528522 0.999722 3.190341 8.632124 0.510715 1.253510 -0.717248 0.021724 0.015369 -0.044009 0.051429 0.011404 -0.013458 -0.002878 -0.026646 0.020743 -0.025368 0.005601 0.019767 1.685778 1.465423 0.036931 -0.271784 1.397235 -0.139273 2.194677 0.000000 22 H 0.468004 7.487770 9.224036 0.128445 1.018632 0.71500533E+01 0.68714340E+02 1.711874 1.595631 -1.041538 2.396268 0.997363 3.485535 9.870681 0.477289 1.335325 -0.696692 0.015301 0.041268 -0.006547 0.044498 0.009682 -0.012806 -0.004373 -0.030145 0.038618 -0.027500 0.005932 0.021568 1.756441 1.508789 0.254475 0.025355 2.390281 0.066173 1.370252 -0.000000 23 H 9.067832 0.821458 8.693305 0.119206 0.969673 0.68169920E+01 0.65302381E+02 1.703257 1.591997 -1.278639 2.281042 0.995286 3.691001 10.736413 0.458613 1.394194 -0.683250 0.034965 -0.019090 0.035802 0.053561 0.005705 0.010578 -0.011371 0.009573 0.001854 -0.019247 0.005256 0.013992 1.740174 1.875842 -0.246921 0.373430 1.586512 -0.320255 1.758168 -0.000001 24 H 7.772248 3.137613 5.803079 0.126903 1.006978 0.68206701E+01 0.63983208E+02 1.633980 1.510355 -0.767390 2.531924 0.999768 3.160653 8.492508 0.520601 1.254188 -0.716515 -0.004144 0.035134 -0.035997 0.050472 0.002491 0.010344 -0.020212 0.008250 -0.004610 -0.025392 0.005149 0.020243 1.681963 1.340250 0.037296 -0.065880 1.827283 -0.521015 1.878355 -0.000000 25 H 5.908865 1.748277 6.504550 0.136135 1.014539 0.69851335E+01 0.65369681E+02 1.585308 1.486333 -0.784262 2.521028 0.999809 3.081869 8.048524 0.551843 1.186012 -0.732686 -0.039090 0.008468 -0.021290 0.045310 0.002766 0.012600 -0.020501 0.014991 -0.015080 -0.028650 0.007528 0.021122 1.611105 2.134261 -0.031957 0.273896 1.266570 -0.021999 1.432485 0.000003 26 H 1.933073 17.018470 8.816731 0.113333 1.017530 0.77635297E+01 0.75815704E+02 1.690619 1.642363 -0.856484 2.469923 0.997915 3.508500 9.867946 0.481388 1.302898 -0.704183 0.016320 -0.025983 0.012565 0.033156 -0.002687 -0.004273 -0.000833 -0.000292 -0.015711 -0.007485 0.001564 0.005921 1.699447 1.705377 -0.385745 0.047476 1.979211 -0.188611 1.413752 -0.000001 27 H 0.630649 17.488130 8.078232 0.123317 1.005696 0.76808780E+01 0.74529747E+02 1.659772 1.620729 -0.758533 2.524547 0.999417 3.367114 9.325751 0.492205 1.282452 -0.709614 -0.032718 -0.011578 -0.012601 0.036923 0.004082 0.002436 -0.004034 0.007903 0.004568 -0.008599 0.003427 0.005172 1.665130 1.916334 0.272764 0.275288 1.494603 0.112951 1.584454 0.000001 28 H 5.370815 1.301833 9.711569 0.102238 0.931949 0.71154500E+01 0.68449784E+02 1.623780 1.594613 -0.894075 2.436952 0.996604 3.696479 10.549020 0.475113 1.340106 -0.694535 -0.018618 0.017555 -0.003843 0.025876 -0.005192 -0.002075 0.001151 -0.004887 -0.001904 -0.005695 -0.000964 0.006660 1.628873 1.657707 -0.375317 0.031922 1.858796 -0.143082 1.370116 -0.000001 29 H 6.669066 0.819672 10.454182 0.114629 0.916153 0.70451488E+01 0.67525909E+02 1.601562 1.584832 -0.878626 2.453099 0.997452 3.590821 10.189490 0.477989 1.336927 -0.695767 0.022205 0.005119 0.019704 0.030125 0.006843 0.002038 0.005964 0.004535 0.011237 -0.010168 0.000117 0.010051 1.602402 1.855751 0.169141 0.250553 1.411673 0.088686 1.539781 -0.000001 30 H 5.182551 6.450232 17.612890 0.119609 0.984192 0.70441162E+01 0.66824327E+02 1.622540 1.543572 -0.834157 2.489491 0.999370 3.303908 9.019745 0.509026 1.268407 -0.712250 0.000720 0.014973 -0.038071 0.040916 0.011843 0.008978 -0.006904 -0.011977 0.021855 -0.021351 0.009164 0.012188 1.652540 1.450640 0.048772 -0.074905 1.481834 -0.316563 2.025146 0.000000 31 H 3.833512 4.653739 18.069566 0.109080 1.205366 0.92344030E+01 0.93681803E+02 1.846195 1.759060 -1.224125 2.292404 0.995725 3.625579 10.215805 0.480481 1.256561 -0.714345 -0.015621 -0.012792 -0.033474 0.039092 0.008064 0.005314 -0.002006 -0.001800 0.054198 -0.017933 -0.001119 0.019052 1.868382 1.984260 0.358121 0.380114 1.729412 0.167243 1.891475 0.000001 32 H 5.242569 4.523377 1.213689 0.123880 1.136708 0.91315278E+01 0.93374313E+02 1.840552 1.800055 -1.473227 2.182431 0.992985 3.827476 11.213167 0.450156 1.330636 -0.696683 -0.000647 -0.011699 0.035485 0.037369 0.001311 -0.005497 -0.006328 -0.009405 0.034295 -0.011727 -0.003568 0.015295 1.838213 1.732798 0.183537 -0.020918 1.757190 -0.277324 2.024649 -0.000001 33 H 3.588011 1.689347 2.133213 0.108294 1.156513 0.86110167E+01 0.85420247E+02 1.761149 1.671107 -1.118693 2.336884 0.997607 3.495603 9.583403 0.507709 1.216145 -0.723784 0.022758 -0.032670 0.006004 0.040265 -0.012764 0.000138 -0.011626 -0.017433 0.005516 -0.018069 -0.002443 0.020513 1.792633 1.839157 -0.431736 -0.234083 1.962099 0.122866 1.576642 0.000001 34 H 2.461812 2.023287 4.101857 0.111679 1.081098 0.77273240E+01 0.74433061E+02 1.671517 1.572342 -0.954985 2.421931 0.998552 3.335291 8.942040 0.529997 1.199765 -0.727939 0.009925 -0.025602 0.029108 0.040015 -0.012698 0.000484 -0.008769 -0.008963 -0.006194 -0.014504 -0.002940 0.017444 1.711933 1.418890 -0.028812 -0.001262 1.697633 -0.391541 2.019276 0.000001 35 H 2.029599 5.100184 0.724099 0.118931 0.948657 0.71659422E+01 0.69427349E+02 1.675174 1.629307 -1.227654 2.300722 0.995049 3.708415 10.807709 0.455077 1.389196 -0.684650 -0.003062 0.029497 -0.022133 0.037004 -0.007307 -0.002213 -0.007062 -0.015643 0.002306 -0.012861 -0.000333 0.013194 1.688500 1.452534 -0.025406 -0.101205 1.815048 -0.330637 1.797918 -0.000001 36 H 0.642491 0.501804 5.582969 0.090334 1.130482 0.79404840E+01 0.78577186E+02 1.843468 1.682460 -1.227658 2.279909 0.995783 3.863471 11.213613 0.463002 1.336822 -0.694372 0.013672 0.040581 0.018188 0.046525 0.005128 0.006753 0.000445 -0.015709 0.022728 -0.014975 0.004548 0.010427 1.909021 1.394496 0.236772 0.081080 2.666096 0.275635 1.666470 -0.000000 37 H 5.948583 14.546952 5.891534 0.133298 1.089619 0.76079265E+01 0.74611948E+02 1.823758 1.670580 -1.274403 2.295111 0.994749 3.609545 10.487608 0.454009 1.375623 -0.688253 -0.000999 -0.047604 0.015722 0.050143 0.010606 0.003974 -0.001613 -0.039854 0.002992 -0.023800 0.001707 0.022093 1.896042 1.465903 -0.017636 -0.037948 2.386657 -0.449702 1.835565 -0.000000 38 H 5.713758 15.134474 3.525869 0.121646 1.052554 0.74626717E+01 0.73119251E+02 1.800512 1.666593 -1.285074 2.275806 0.993633 3.770969 11.091479 0.447891 1.395712 -0.683102 -0.005760 -0.033727 -0.023334 0.041415 0.004228 0.003637 -0.001091 -0.041962 0.018361 -0.024911 0.006524 0.018386 1.863842 1.480313 0.150177 0.259474 1.922754 0.534580 2.188457 0.000000 39 H 6.061899 17.207763 2.145555 0.099939 1.019505 0.77831273E+01 0.76839341E+02 1.747682 1.684013 -1.168171 2.311122 0.993850 3.866019 11.305475 0.454055 1.366370 -0.688756 -0.007839 -0.016036 -0.025948 0.031495 -0.000360 0.000442 -0.001672 -0.017899 0.028191 -0.013663 0.003758 0.009904 1.781740 1.429699 0.002095 0.074308 1.875351 0.397229 2.040171 0.000000 40 H 0.962392 0.469660 2.822341 0.094518 1.029300 0.79814672E+01 0.78701249E+02 1.710948 1.668273 -0.938904 2.410130 0.997351 3.739133 10.662836 0.475033 1.307624 -0.701616 0.024056 0.019828 -0.000441 0.031178 -0.000338 0.004097 -0.004256 0.018880 -0.002397 -0.010928 -0.000455 0.011383 1.720874 1.916887 0.415451 -0.058558 1.802043 -0.091367 1.443694 0.000000 41 H 10.046598 1.591129 3.503241 0.111590 0.937391 0.71416746E+01 0.68496599E+02 1.612422 1.584526 -0.818231 2.483268 0.997589 3.540308 9.960037 0.484403 1.318348 -0.700119 0.005141 0.024194 0.018516 0.030897 -0.003188 0.005170 0.004586 -0.008441 0.009033 -0.010028 0.002346 0.007682 1.621129 1.321084 0.023618 0.096340 1.728885 0.343096 1.813417 -0.000001 42 H 9.151288 0.437516 2.919025 0.105970 1.160026 0.95371901E+01 0.97117240E+02 1.784186 1.774458 -0.711733 2.523307 0.999167 3.531196 9.829067 0.485834 1.238062 -0.720098 -0.022346 -0.015802 -0.001257 0.027398 0.004684 0.001341 -0.005712 0.005586 -0.015137 -0.009807 0.001569 0.008238 1.765351 1.989747 0.320932 -0.002466 1.778412 -0.072656 1.527895 0.000000 43 H -0.147489 1.998286 1.281573 0.103544 0.930210 0.72341462E+01 0.70253282E+02 1.654702 1.634010 -1.129703 2.332253 0.993047 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1.494516 -0.145658 8.199931 -0.042957 3.501859 0.000002 314 F 5.409029 1.987572 0.643872 -0.169030 13.953798 0.19805952E+03 0.36607295E+04 4.406766 4.232034 0.847040 2.525569 0.997478 18.470569 40.775862 0.977238 0.339105 -1.170690 -0.014624 0.014521 -0.008715 0.022376 0.008343 0.058952 0.007729 0.061230 0.068444 -0.043141 -0.037898 0.081039 4.466899 5.871393 -0.190398 0.942165 3.720857 0.037154 3.808447 0.000001 315 F 6.843808 4.912677 8.868981 -0.183282 15.607487 0.23082170E+03 0.44169519E+04 4.716501 4.567227 0.885776 2.538125 0.998487 18.686735 41.489962 0.944496 0.338891 -1.175050 -0.011214 0.005019 0.011689 0.016958 -0.060968 -0.012858 0.007726 -0.052840 -0.124089 -0.050914 -0.037623 0.088537 4.738140 5.022834 -1.124068 -0.629861 5.370430 0.373822 3.821155 0.000003 316 F 6.962555 6.935964 9.561401 -0.218609 17.201314 0.25569125E+03 0.50120518E+04 5.088413 4.804035 0.972448 2.557359 0.997984 19.097124 42.703265 0.923164 0.338476 -1.177187 -0.007292 -0.003993 -0.001332 0.008419 0.062173 0.030872 0.030656 -0.021276 -0.086759 -0.050683 -0.042277 0.092959 5.296542 5.847662 2.136274 0.308580 5.868691 0.175699 4.173273 0.000002 317 F 5.713167 6.448447 7.886716 -0.211583 13.334732 0.19174339E+03 0.35177063E+04 4.258345 4.142406 0.897213 2.527099 0.998831 18.929598 41.723657 0.994834 0.335596 -1.172965 -0.008490 -0.001907 0.001211 0.008786 -0.006049 0.047908 -0.045888 -0.002719 0.183847 -0.060810 -0.036546 0.097357 4.274950 3.728153 0.152366 0.029306 3.792317 -1.076979 5.304380 0.000005 318 F 3.390312 7.053825 8.820845 -0.227344 13.552310 0.19886899E+03 0.36836425E+04 4.300952 4.217150 0.807243 2.477865 0.999258 19.273212 42.752868 0.986037 0.335353 -1.172611 0.004241 -0.004768 -0.008155 0.010355 -0.007236 0.063991 -0.005081 0.026579 0.237301 -0.059499 -0.050170 0.109669 4.297637 4.696230 -0.257148 1.277922 3.588949 -0.291003 4.607734 0.000005 319 F 4.662530 8.141365 10.145617 -0.228412 17.562622 0.24733616E+03 0.48209072E+04 5.208183 4.739946 0.865841 2.510938 0.998260 19.353968 43.529683 0.922517 0.340636 -1.172213 -0.002384 -0.011545 -0.004276 0.012540 0.066515 0.007389 0.006438 -0.071594 -0.113853 -0.057059 -0.038104 0.095164 5.535629 4.905100 1.494516 0.145658 8.199928 0.042957 3.501860 0.000002 320 F 3.081645 6.941321 10.929372 -0.169030 13.953798 0.19805952E+03 0.36607295E+04 4.406766 4.232034 0.847040 2.525569 0.997478 18.470569 40.775862 0.977238 0.339105 -1.170690 0.014624 -0.014521 -0.008715 0.022376 0.008343 -0.058952 -0.007729 0.061230 0.068444 -0.043141 -0.037898 0.081039 4.466899 5.871393 -0.190398 -0.942166 3.720857 -0.037154 3.808447 0.000001 321 F 4.313483 13.841570 1.416519 -0.183282 15.607486 0.23082168E+03 0.44169514E+04 4.716501 4.567227 0.885776 2.538125 0.998487 18.686734 41.489960 0.944496 0.338891 -1.175050 -0.011214 0.005019 -0.011689 0.016958 -0.060968 0.012858 -0.007726 -0.052840 -0.124089 -0.050914 -0.037623 0.088537 4.738139 5.022833 -1.124068 0.629861 5.370430 -0.373822 3.821155 0.000003 322 F 4.432230 15.864857 0.724099 -0.218609 17.201314 0.25569124E+03 0.50120515E+04 5.088412 4.804034 0.972448 2.557359 0.997984 19.097125 42.703265 0.923164 0.338476 -1.177188 -0.007292 -0.003993 0.001332 0.008419 0.062173 -0.030872 -0.030656 -0.021276 -0.086759 -0.050683 -0.042277 0.092959 5.296541 5.847661 2.136274 -0.308580 5.868690 -0.175699 4.173273 0.000002 323 F 3.182842 15.377340 2.398784 -0.211583 13.334733 0.19174344E+03 0.35177074E+04 4.258345 4.142407 0.897213 2.527099 0.998831 18.929598 41.723660 0.994834 0.335596 -1.172965 -0.008490 -0.001907 -0.001211 0.008786 -0.006049 -0.047908 0.045888 -0.002719 0.183847 -0.060810 -0.036546 0.097357 4.274950 3.728154 0.152367 -0.029306 3.792317 1.076979 5.304380 0.000005 324 F 0.859986 15.982718 1.464655 -0.227344 13.552310 0.19886900E+03 0.36836427E+04 4.300953 4.217150 0.807243 2.477865 0.999258 19.273212 42.752866 0.986038 0.335353 -1.172611 0.004241 -0.004768 0.008155 0.010355 -0.007236 -0.063991 0.005081 0.026579 0.237301 -0.059499 -0.050170 0.109669 4.297638 4.696231 -0.257148 -1.277923 3.588949 0.291003 4.607733 0.000005 325 F 2.132204 17.070258 0.139883 -0.228412 17.562618 0.24733602E+03 0.48209038E+04 5.208182 4.739945 0.865841 2.510938 0.998260 19.353967 43.529677 0.922517 0.340636 -1.172213 -0.002384 -0.011545 0.004276 0.012540 0.066515 -0.007390 -0.006438 -0.071594 -0.113853 -0.057059 -0.038104 0.095164 5.535628 4.905097 1.494515 -0.145658 8.199929 -0.042957 3.501859 0.000002 326 F 0.551320 15.870214 19.927128 -0.169030 13.953798 0.19805953E+03 0.36607298E+04 4.406767 4.232034 0.847040 2.525569 0.997478 18.470569 40.775863 0.977238 0.339105 -1.170690 0.014624 -0.014521 0.008715 0.022376 0.008343 0.058952 0.007729 0.061230 0.068444 -0.043141 -0.037898 0.081039 4.466899 5.871393 -0.190398 0.942166 3.720857 0.037154 3.808447 0.000001 327 F -0.883459 12.945109 11.702019 -0.183282 15.607488 0.23082171E+03 0.44169521E+04 4.716501 4.567227 0.885776 2.538125 0.998487 18.686735 41.489963 0.944496 0.338891 -1.175050 0.011214 -0.005019 -0.011689 0.016958 -0.060968 -0.012858 0.007726 -0.052840 -0.124089 -0.050914 -0.037623 0.088537 4.738140 5.022834 -1.124068 -0.629861 5.370430 0.373823 3.821156 0.000003 328 F -1.002206 10.921822 11.009599 -0.218609 17.201314 0.25569124E+03 0.50120515E+04 5.088412 4.804034 0.972448 2.557359 0.997984 19.097125 42.703265 0.923164 0.338476 -1.177188 0.007292 0.003993 0.001332 0.008419 0.062173 0.030872 0.030656 -0.021276 -0.086759 -0.050683 -0.042277 0.092959 5.296541 5.847661 2.136274 0.308580 5.868690 0.175699 4.173272 0.000002 329 F 0.247182 11.409339 12.684284 -0.211583 13.334733 0.19174343E+03 0.35177072E+04 4.258345 4.142407 0.897212 2.527099 0.998831 18.929599 41.723661 0.994834 0.335596 -1.172965 0.008490 0.001907 -0.001211 0.008786 -0.006049 0.047908 -0.045888 -0.002719 0.183847 -0.060810 -0.036546 0.097357 4.274950 3.728153 0.152366 0.029306 3.792317 -1.076979 5.304381 0.000005 330 F 2.570037 10.803961 11.750155 -0.227344 13.552308 0.19886895E+03 0.36836417E+04 4.300952 4.217149 0.807243 2.477865 0.999258 19.273212 42.752866 0.986038 0.335353 -1.172611 -0.004241 0.004768 0.008155 0.010355 -0.007236 0.063991 -0.005081 0.026579 0.237301 -0.059499 -0.050170 0.109669 4.297637 4.696229 -0.257148 1.277922 3.588948 -0.291003 4.607733 0.000004 331 F 1.297819 9.716421 10.425383 -0.228412 17.562619 0.24733612E+03 0.48209060E+04 5.208182 4.739946 0.865841 2.510938 0.998260 19.353968 43.529680 0.922517 0.340636 -1.172213 0.002384 0.011545 0.004276 0.012540 0.066515 0.007389 0.006438 -0.071594 -0.113853 -0.057059 -0.038104 0.095164 5.535628 4.905099 1.494515 0.145658 8.199926 0.042957 3.501859 0.000002 332 F 2.878704 10.916465 9.641628 -0.169030 13.953799 0.19805954E+03 0.36607301E+04 4.406767 4.232034 0.847040 2.525569 0.997478 18.470570 40.775865 0.977238 0.339105 -1.170690 -0.014624 0.014521 0.008715 0.022376 0.008343 -0.058952 -0.007729 0.061230 0.068444 -0.043141 -0.037898 0.081039 4.466899 5.871394 -0.190398 -0.942166 3.720857 -0.037154 3.808447 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000262 The total net atomic charge of the unit cell is -0.000008 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= 36856 The rms potential error without charges in kcal/mol is= 5.29713 The rms potential error with partial charges in kcal/mol is= 1.13407 The RRMSE value at monopole order= 0.21409 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.13791 The RRMSE value at monopole order with cloud penetration is= 0.21482 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.47223 The RRMSE value at dipole order= 0.08915 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.46753 The RRMSE value at dipole order with cloud penetration= 0.08826 ****************************************************** 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.