200 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.818900 0.000000 0.000000 }, { -6.421260 14.457006 0.000000 }, { -6.421260 -6.108836 13.102944 }] Co 3.858630 8.407267 0.298747 0.735686 Co -0.711443 -0.170138 1.284351 0.731780 Co 6.491117 0.148493 0.388502 0.734953 Co -3.343930 -2.194285 7.746067 0.533089 Co -0.882250 -0.059097 12.804197 0.736013 Co 3.687823 8.518308 11.818593 0.733086 Co -3.514737 8.199677 12.714442 0.734904 Co 6.320310 10.542455 5.356877 0.714910 H -2.191886 5.268584 13.066256 0.086601 H 0.250532 3.065991 9.588734 0.138909 H 1.459063 3.076296 10.580627 0.117934 H 0.939192 5.240481 9.954307 0.144837 H 0.697722 5.080733 11.493902 0.145456 H -0.518421 5.069206 10.504630 0.149834 H -1.624344 12.190244 1.413808 0.066422 H -0.331077 8.098107 1.945787 0.354773 H 1.108900 8.021716 1.576284 0.345476 H 7.326836 11.959357 2.628451 0.087771 H 4.488868 4.136153 13.061015 0.139341 H 3.434447 4.025669 11.911886 0.117970 H 9.330197 8.649862 0.501843 0.145151 H 8.184675 9.711212 0.377365 0.145374 H 9.239002 9.827926 1.531734 0.149545 H -2.599819 0.838568 7.690118 0.070561 H -1.124238 3.130839 4.333144 0.355880 H -1.048798 2.222146 3.156499 0.346443 H -8.915354 8.845268 11.949885 0.086525 H -5.910957 6.258857 9.267712 0.139420 H -5.429803 7.626318 8.682011 0.117743 H -7.618695 7.229108 8.051759 0.144919 H -7.570718 8.503853 8.961103 0.144923 H -8.053844 7.135618 9.554667 0.149847 H 0.808161 -0.309393 4.009501 0.065793 H 5.072962 -0.029713 4.668579 0.354702 H 5.727296 0.178370 3.347802 0.345419 H -1.768596 -1.900248 10.296293 0.087112 H -5.168543 11.226207 6.830565 0.139953 H -5.495587 9.758569 7.259031 0.120002 H 2.069184 -3.621686 8.955862 0.145690 H 0.634214 -3.994829 9.461636 0.146116 H 0.955526 -2.521408 9.033170 0.150370 H -5.032324 3.055283 11.645897 0.066128 H 9.290623 0.975738 8.161824 0.354255 H 10.151705 -0.217429 7.936453 0.345390 H 5.168266 3.079586 0.036688 0.086706 H 2.725848 5.282179 3.514210 0.139007 H 1.517317 5.271874 2.522317 0.117843 H 2.037188 3.107689 3.148637 0.144654 H 2.278658 3.267437 1.609042 0.145579 H 3.494801 3.278964 2.598314 0.149856 H 4.600724 -3.842074 11.689136 0.066423 H 3.307457 0.250063 11.157157 0.354791 H 1.867480 0.326454 11.526660 0.345405 H -4.350456 -3.611187 10.474493 0.090152 H -1.512488 4.212017 0.041929 0.139209 H -0.458067 4.322501 1.191058 0.117647 H -6.353817 -0.301692 12.601101 0.145142 H -5.208295 -1.363042 12.725579 0.145561 H -6.262622 -1.479756 11.571210 0.150047 H 5.576199 7.509602 5.412826 0.067293 H 4.100618 5.217331 8.769800 0.355476 H 4.025178 6.126024 9.946445 0.345686 H 11.891734 -0.497098 1.153059 0.086394 H 8.887337 2.089313 3.835232 0.139449 H 8.406183 0.721852 4.420933 0.117868 H 10.595075 1.119062 5.051185 0.144419 H 10.547098 -0.155683 4.141841 0.144943 H 11.030224 1.212552 3.548277 0.149807 H 2.168219 8.657563 9.093443 0.066087 H -2.096582 8.377883 8.434365 0.354667 H -2.750916 8.169800 9.755142 0.345442 H 4.744976 10.248418 2.806651 0.086733 H 8.144923 -2.878037 6.272379 0.140266 H 8.471967 -1.410399 5.843913 0.118461 H 0.907196 11.969856 4.147082 0.146162 H 2.342166 12.342999 3.641308 0.146040 H 2.020854 10.869578 4.069774 0.150408 H 8.008704 5.292887 1.457047 0.066587 H -6.314243 7.372432 4.941120 0.354838 H -7.175325 8.565599 5.166491 0.344974 C 3.343137 11.310005 0.239391 0.190593 C 1.504723 10.507899 0.943674 -0.054882 C 0.386083 9.790515 1.396774 0.427876 C -0.272991 2.510455 11.464683 0.665776 C 0.523551 3.316083 10.485238 -0.284953 C 0.398604 4.812439 10.621246 -0.428181 C 1.346904 11.862742 0.712800 0.291821 C -0.801234 11.773031 1.298109 0.241849 C 7.300483 12.619993 3.283467 0.191106 C -1.911319 0.039336 4.265270 -0.054284 C -1.697562 1.344931 4.735404 0.427226 C 3.326681 5.787469 12.904959 0.666058 C 3.562935 4.310482 12.830665 -0.285208 C 9.105370 9.575454 0.615838 -0.428094 C -2.405386 -0.891755 5.161250 0.285083 C -2.438678 0.615977 6.801607 0.232499 C -2.792227 -5.715321 12.825424 0.190772 C 3.615829 0.184307 1.837950 -0.054733 C 3.817369 0.039931 3.219917 0.428086 C -5.615757 7.661643 10.698423 0.665776 C -6.028692 7.219722 9.328379 -0.284815 C -7.446942 7.551401 8.938828 -0.428469 C 2.313566 0.146499 1.372664 0.292258 C 1.523575 -0.167954 3.432316 0.241108 C -2.383053 -1.203444 10.351850 0.184436 C -4.022425 0.080006 9.922466 -0.058701 C -5.128849 0.812594 9.463732 0.428186 C -7.149452 10.919202 7.119747 0.659598 C -5.703722 10.689764 7.436052 -0.280627 C 1.132016 -3.446429 8.849728 -0.429061 C -3.372047 0.541567 11.052857 0.290794 C -4.763487 2.274041 11.218872 0.240734 C -0.366757 -2.961835 12.863553 0.190923 C 1.471657 -2.159729 12.159270 -0.055020 C 2.590297 -1.442345 11.706170 0.427752 C 3.249371 5.837715 1.638261 0.665916 C 2.452829 5.032087 2.617706 -0.285024 C 2.577776 3.535731 2.481698 -0.428115 C 1.629476 -3.514572 12.390144 0.291780 C 3.777614 -3.424861 11.804835 0.241735 C -4.324103 -4.271823 9.819477 0.185997 C 4.887699 8.308834 8.837674 -0.054704 C 4.673942 7.003239 8.367540 0.428724 C -0.350301 2.560701 0.197985 0.666402 C -0.586555 4.037688 0.272279 -0.285304 C -6.128990 -1.227284 12.487106 -0.427955 C 5.381766 9.239925 7.941694 0.285480 C 5.415058 7.732193 6.301337 0.240759 C 5.768607 14.063491 0.277520 0.190341 C -0.639449 8.163863 11.264994 -0.054729 C -0.840989 8.308239 9.883027 0.428033 C 8.592137 0.686527 2.404521 0.665606 C 9.005072 1.128448 3.774565 -0.284546 C 10.423322 0.796769 4.164116 -0.428949 C 0.662814 8.201671 11.730280 0.292202 C 1.452805 8.516124 9.670628 0.241559 C 5.359433 9.551614 2.751094 0.190353 C 6.998805 8.268164 3.180478 -0.055515 C 8.105229 7.535576 3.639212 0.427737 C 10.125832 -2.571032 5.983197 0.659468 C 8.680102 -2.341594 5.666892 -0.280694 C 1.844364 11.794599 4.253216 -0.427329 C 6.348427 7.806603 2.050087 0.291543 C 7.739867 6.074129 1.884072 0.242124 N 2.813200 10.149682 0.627631 -0.328345 N 0.388068 8.480826 1.672198 -0.683558 N -0.772166 10.475351 1.562657 -0.447810 N 2.524334 12.380879 0.267824 -0.395397 N 0.190771 12.556897 0.888773 -0.376223 N -1.706689 -0.586029 3.037524 -0.325703 N -1.234905 2.352584 3.985916 -0.680364 N -1.978447 1.595592 6.037837 -0.439314 N 13.287116 -2.093106 4.533881 -0.385677 N -2.699943 -0.642900 6.465386 -0.306168 N 4.474347 0.341721 0.752371 -0.328212 N 5.015110 0.065682 3.816494 -0.683730 N 2.721333 -0.139541 3.997446 -0.448170 N 2.317982 0.286766 0.018737 -0.395178 N 1.209871 -0.021414 2.149276 -0.376092 N -3.367836 -1.060989 9.464256 -0.297262 N -5.861947 0.484806 8.393091 -0.684907 N -5.471946 1.927563 10.154520 -0.449587 N -2.325432 -0.281913 11.334440 -0.398398 N -3.719044 1.652490 11.756354 -0.376341 N 0.163180 -1.801512 12.475313 -0.328115 N 2.588312 -0.132656 11.430746 -0.683748 N 3.748546 -2.127181 11.540287 -0.447806 N 0.452046 -4.032709 12.835120 -0.395544 N 2.785609 -4.208727 12.214171 -0.376254 N 4.683069 8.934199 10.065420 -0.325586 N 4.211285 5.995586 9.117028 -0.682259 N 4.954827 6.752578 7.065107 -0.446951 N -3.889476 -4.015730 8.569063 -0.334431 N 5.676323 8.991070 6.637558 -0.366504 N -1.497967 8.006449 12.350573 -0.328191 N -2.038730 8.282488 9.286450 -0.683737 N 0.255047 8.487711 9.105498 -0.447976 N 7.079658 14.170240 -0.018737 -0.395095 N 1.766509 8.369584 10.953668 -0.375842 N 6.344216 9.409159 3.638688 -0.324003 N 8.838327 7.863364 4.709853 -0.683917 N 8.448326 6.420607 2.948424 -0.447701 N 5.301812 8.630083 1.768504 -0.394667 N 6.695424 6.695680 1.346590 -0.375649 O -1.251443 3.056205 12.017889 -0.535884 O 0.077461 1.312145 11.652841 -0.572743 O 9.185805 12.352002 0.820637 -0.536294 O 3.737278 6.491067 11.940320 -0.572984 O -6.511698 7.878792 11.541859 -0.536408 O -4.378357 7.761974 10.928510 -0.572963 O -1.372840 -2.753506 7.848139 -0.495955 O -7.625805 10.324158 6.113179 -0.568881 O 4.227823 5.291965 1.085055 -0.535944 O 2.898919 7.036025 1.450103 -0.572490 O -6.209425 -4.003832 12.282307 -0.536740 O -0.760898 1.857103 1.162624 -0.574133 O 9.488078 0.469378 1.561085 -0.536499 O 7.354737 0.586196 2.174434 -0.572880 O 4.349220 11.101676 5.254805 -0.533982 O 10.602185 -1.975988 6.989765 -0.528012 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 Co 3.858630 8.407267 0.298747 0.735686 114.281607 0.22205378E+04 0.73108419E+05 18.945915 15.262609 0.865865 2.099965 0.993558 50.358076 135.898220 0.472897 0.393397 -1.158767 0.022228 0.004113 0.020863 0.030761 0.052958 -0.123801 -0.053529 -0.086644 0.056952 -0.146470 -0.010751 0.157221 23.387935 20.630722 0.087883 5.202761 25.397624 4.142579 24.135460 2.788364 2 Co -0.711443 -0.170138 1.284351 0.731780 114.436497 0.22244168E+04 0.73276725E+05 18.970077 15.281529 0.864185 2.098661 0.993614 50.436287 136.199423 0.472289 0.393685 -1.158418 -0.023788 -0.004509 -0.019945 0.031369 -0.035514 -0.066232 0.001799 -0.206006 -0.290591 -0.146546 -0.011526 0.158072 23.418137 29.678603 2.953663 1.345468 17.904005 -2.231051 22.671802 2.783942 3 Co 6.491117 0.148493 0.388502 0.734953 114.299834 0.22206657E+04 0.73114730E+05 18.948740 15.263598 0.867223 2.100222 0.993564 50.369795 135.938165 0.472849 0.393425 -1.158729 0.005494 0.028140 -0.011118 0.030752 -0.029077 0.060833 0.094552 0.066950 0.320547 -0.146251 -0.011298 0.157549 23.395516 24.551752 -2.293067 0.946790 28.608872 -3.119736 17.025925 2.794379 4 Co -3.343930 -2.194285 7.746067 0.533089 122.620523 0.24371541E+04 0.82528717E+05 20.070167 16.166253 0.686199 2.012272 0.994475 55.013631 152.968799 0.449797 0.402130 -1.146846 0.003792 0.003385 0.001932 0.005438 -0.020701 0.054890 -0.031645 0.193030 -0.166180 -0.096414 -0.047122 0.143536 24.778932 18.516680 3.524191 -1.137199 25.571974 -2.940348 30.248143 0.866523 5 Co -0.882250 -0.059097 12.804197 0.736013 114.275161 0.22200542E+04 0.73088040E+05 18.944886 15.260493 0.867914 2.100582 0.993554 50.356010 135.885611 0.472954 0.393373 -1.158791 -0.022734 -0.004534 -0.021114 0.031356 0.055426 -0.122741 -0.053898 -0.085251 0.058780 -0.145264 -0.012930 0.158194 23.388335 20.634307 0.086875 5.204726 25.395780 4.142466 24.134918 2.792176 6 Co 3.687823 8.518308 11.818593 0.733086 114.390488 0.22235809E+04 0.73236964E+05 18.960087 15.275185 0.864146 2.099106 0.993581 50.396459 136.048070 0.472582 0.393506 -1.158634 0.023706 0.001666 0.018955 0.030398 -0.038242 -0.066252 0.000127 -0.203202 -0.286745 -0.145919 -0.011048 0.156967 23.402529 29.655258 2.944699 1.345710 17.887630 -2.219178 22.664699 2.784220 7 Co -3.514737 8.199677 12.714442 0.734904 114.294040 0.22204941E+04 0.73108388E+05 18.948894 15.263565 0.867178 2.100193 0.993564 50.371700 135.947048 0.472819 0.393454 -1.158696 -0.005457 -0.028088 0.011329 0.030774 -0.029221 0.060927 0.094384 0.067063 0.321516 -0.146373 -0.011336 0.157710 23.395986 24.551802 -2.293380 0.946875 28.610095 -3.120580 17.026062 2.794171 8 Co 6.320310 10.542455 5.356877 0.714910 115.078789 0.22398738E+04 0.73937617E+05 19.050399 15.340750 0.903503 2.105743 0.993478 50.887500 137.704164 0.470938 0.394004 -1.157809 0.009346 0.010531 -0.024995 0.028688 -0.050465 0.019693 -0.000591 0.339319 -0.013788 -0.174738 -0.006626 0.181364 23.525952 17.716329 3.346967 -1.069626 24.305769 -2.923289 28.555757 -2.754792 9 H -2.191886 5.268584 13.066256 0.086601 1.130989 0.79946891E+01 0.79107312E+02 1.837294 1.685331 -1.205417 2.299166 0.995358 3.778808 10.903858 0.464613 1.332294 -0.696199 0.049986 0.002351 -0.017551 0.053030 -0.000392 -0.004910 -0.004776 0.017655 -0.035339 -0.014611 -0.000999 0.015610 1.912577 2.600607 0.030007 -0.348775 1.630872 -0.018929 1.506253 -0.000108 10 H 0.250532 3.065991 9.588734 0.138909 1.018999 0.75952567E+01 0.72203118E+02 1.569576 1.528166 -0.646870 2.572449 0.999957 3.084943 7.981918 0.558808 1.153001 -0.741759 -0.011811 0.004945 -0.023290 0.026578 0.002530 0.005308 -0.000723 -0.006736 0.002470 -0.007851 0.003070 0.004780 1.580620 1.322652 0.110941 0.208501 1.440699 0.230975 1.978509 -0.000167 11 H 1.459063 3.076296 10.580627 0.117934 1.084235 0.84147319E+01 0.82525584E+02 1.661280 1.628157 -0.729665 2.518314 0.999584 3.345950 8.954068 0.528657 1.181363 -0.733186 0.021001 0.002401 0.007079 0.022291 -0.003032 0.003608 -0.004621 0.000786 -0.023188 -0.009823 0.000891 0.008931 1.654576 2.030158 -0.091903 0.101695 1.537086 -0.023018 1.396482 0.000292 12 H 0.939192 5.240481 9.954307 0.144837 1.038992 0.76848799E+01 0.74165274E+02 1.665249 1.595713 -0.723347 2.539929 0.999819 3.245326 8.802957 0.510786 1.242521 -0.719230 0.008356 0.002965 -0.012209 0.015089 0.000937 -0.002314 0.000795 -0.007803 0.001804 -0.005289 0.001471 0.003818 1.697566 1.643113 0.329091 -0.365174 1.731793 -0.340486 1.717793 0.000183 13 H 0.697722 5.080733 11.493902 0.145456 0.864241 0.64745023E+01 0.60811605E+02 1.554607 1.530467 -0.798325 2.512447 0.998562 3.391422 9.553258 0.480677 1.356666 -0.692630 0.005945 -0.000836 0.018109 0.019078 -0.000307 0.004358 0.003839 -0.005512 0.014004 -0.007163 -0.000810 0.007972 1.556952 1.393923 0.109129 0.248182 1.469484 0.213210 1.807449 -0.000099 14 H -0.518421 5.069206 10.504630 0.149834 1.011143 0.77662545E+01 0.75116382E+02 1.630337 1.601648 -0.865938 2.476495 0.999328 3.243132 8.794542 0.511245 1.238666 -0.720095 -0.019449 -0.004819 -0.003367 0.020318 -0.002376 0.004285 0.004283 0.007873 -0.013188 -0.009105 0.001364 0.007741 1.622141 2.020421 -0.205007 0.070869 1.537985 -0.038488 1.308017 0.000011 15 H -1.624344 12.190244 1.413808 0.066422 1.321067 0.90661605E+01 0.91996476E+02 2.001640 1.764899 -1.027347 2.373592 0.996938 3.779155 10.819141 0.468501 1.288391 -0.706471 -0.049281 0.017028 0.004343 0.052320 0.000730 -0.003170 -0.002749 0.026754 -0.026901 -0.011787 -0.006483 0.018270 2.181178 2.959449 -0.823160 -0.156427 2.106435 0.061069 1.477649 0.000010 16 H -0.331077 8.098107 1.945787 0.354773 0.589291 0.36344892E+01 0.29467204E+02 1.215035 1.160408 -1.144418 2.489721 0.999871 2.231737 5.788566 0.543753 1.389342 -0.690417 -0.021090 -0.011792 0.008297 0.025548 0.004880 -0.009664 -0.009022 -0.004388 -0.060837 -0.024719 0.005041 0.019678 1.231309 1.371962 0.204744 -0.149124 1.281363 -0.086834 1.040601 0.000058 17 H 1.108900 8.021716 1.576284 0.345476 0.498695 0.29070960E+01 0.22777248E+02 1.156533 1.086906 -1.252749 2.406132 0.999601 2.563060 7.013578 0.512989 1.523898 -0.660210 0.012854 -0.004550 -0.003099 0.013983 0.010465 -0.008395 -0.006688 -0.008501 -0.042062 -0.017707 -0.003599 0.021306 1.196375 1.328392 -0.312061 -0.058398 1.315710 0.037920 0.945022 -0.000188 18 H 7.326836 11.959357 2.628451 0.087771 1.125834 0.79510735E+01 0.78569570E+02 1.832178 1.681136 -1.204327 2.300648 0.995411 3.767637 10.864900 0.465014 1.332942 -0.696103 0.003783 -0.037300 -0.037517 0.053039 0.002595 -0.000170 0.008239 -0.019260 0.026668 -0.014496 -0.001061 0.015558 1.906959 1.456934 0.041657 -0.096872 2.090884 0.559165 2.173057 -0.000001 19 H 4.488868 4.136153 13.061015 0.139341 1.020192 0.76093318E+01 0.72397619E+02 1.573507 1.531781 -0.647445 2.572630 0.999957 3.087170 8.000849 0.556737 1.156320 -0.740948 0.019023 -0.009653 0.016039 0.026689 0.002898 0.003496 -0.004276 0.003051 -0.007592 -0.007769 0.003015 0.004754 1.584673 2.100821 -0.077170 0.153393 1.361872 -0.053278 1.291327 -0.000167 20 H 3.434447 4.025669 11.911886 0.117970 1.083302 0.84051587E+01 0.82405991E+02 1.660163 1.627096 -0.729250 2.518520 0.999587 3.344452 8.947865 0.528910 1.181168 -0.733236 -0.011025 -0.008941 -0.017112 0.022233 0.003856 0.001911 -0.002603 -0.007268 0.024286 -0.009787 0.000915 0.008871 1.653441 1.450570 0.102824 0.109204 1.527300 0.157191 1.982455 0.000293 21 H 9.330197 8.649862 0.501843 0.145151 1.037416 0.76707870E+01 0.74000494E+02 1.664132 1.594718 -0.722941 2.540440 0.999824 3.242987 8.796918 0.510684 1.243252 -0.719074 0.007019 -0.013019 -0.003477 0.015194 0.000363 -0.003223 -0.001755 -0.000550 -0.010195 -0.005291 0.001485 0.003806 1.696397 1.372080 -0.081246 -0.042235 2.377732 0.047730 1.339377 0.000173 22 H 8.184675 9.711212 0.377365 0.145374 0.864553 0.64772599E+01 0.60843664E+02 1.554941 1.530752 -0.798258 2.512400 0.998561 3.392066 9.555392 0.480654 1.356594 -0.692643 -0.015676 0.007084 -0.008241 0.019075 -0.000085 0.001323 -0.002926 0.013091 -0.007562 -0.007167 -0.000822 0.007989 1.557321 1.984768 0.024526 0.168200 1.330439 -0.039724 1.356757 -0.000095 23 H 9.239002 9.827926 1.531734 0.149545 1.012540 0.77804821E+01 0.75289754E+02 1.631848 1.603111 -0.867350 2.475487 0.999322 3.246339 8.805834 0.511004 1.238660 -0.720083 0.009071 0.011514 0.013939 0.020227 0.003576 0.001615 0.003131 0.008735 0.018275 -0.009086 0.001352 0.007734 1.623627 1.346174 0.082007 0.041584 1.451717 0.135994 2.072989 0.000031 24 H -2.599819 0.838568 7.690118 0.070561 1.299586 0.88956193E+01 0.89817540E+02 1.979467 1.748014 -1.019320 2.379992 0.997171 3.737702 10.665749 0.470951 1.288087 -0.706677 -0.003279 0.017784 0.049723 0.052910 0.001513 0.003182 0.011765 -0.015146 0.023745 -0.012053 -0.006066 0.018118 2.154998 1.531794 -0.002529 -0.351501 1.620421 0.287391 3.312779 0.000005 25 H -1.124238 3.130839 4.333144 0.355880 0.582662 0.35795422E+01 0.28889497E+02 1.202220 1.148694 -1.142694 2.491851 0.999874 2.214342 5.716184 0.549011 1.382332 -0.691814 0.003263 0.023523 0.009864 0.025716 0.010358 -0.006885 0.002260 -0.036999 0.010299 -0.024773 0.005274 0.019499 1.218065 1.027471 0.123733 -0.022402 1.506958 0.131912 1.119767 -0.000010 26 H -1.048798 2.222146 3.156499 0.346443 0.497100 0.28950138E+01 0.22655191E+02 1.153247 1.084024 -1.252782 2.406843 0.999618 2.555534 6.984945 0.514198 1.522153 -0.660510 0.002490 -0.005326 -0.012526 0.013837 0.010026 -0.004553 0.001552 -0.030948 -0.017033 -0.017546 -0.003733 0.021279 1.192753 1.012053 0.031107 -0.205070 0.998758 -0.008468 1.567447 -0.000211 27 H -8.915354 8.845268 11.949885 0.086525 1.131158 0.79957183E+01 0.79116205E+02 1.837156 1.685197 -1.204654 2.299499 0.995367 3.778068 10.899907 0.464754 1.331912 -0.696283 0.018191 0.003904 -0.049600 0.052975 0.005068 -0.005145 -0.004739 0.012824 0.036692 -0.014607 -0.000936 0.015543 1.912381 1.768269 0.030910 -0.360387 1.426982 -0.156425 2.541891 -0.000109 28 H -5.910957 6.258857 9.267712 0.139420 1.020168 0.76094598E+01 0.72402712E+02 1.573807 1.532052 -0.647646 2.572660 0.999956 3.087405 8.002961 0.556520 1.156710 -0.740849 -0.009276 -0.024980 -0.001857 0.026711 0.000704 0.004998 -0.002301 -0.003884 -0.011854 -0.007793 0.003056 0.004737 1.584978 1.342213 -0.165471 0.053932 2.104028 0.029589 1.308694 -0.000166 29 H -5.429803 7.626318 8.682011 0.117743 1.083066 0.84016971E+01 0.82354931E+02 1.659213 1.626188 -0.726966 2.519436 0.999596 3.343420 8.941110 0.529393 1.180336 -0.733442 0.006317 0.014819 -0.015264 0.022192 0.006158 0.000276 -0.004665 0.010777 -0.002611 -0.009893 0.000951 0.008942 1.652530 1.684423 0.159673 -0.195009 1.545211 -0.238851 1.727957 0.000297 30 H -7.618695 7.229108 8.051759 0.144919 1.038458 0.76803242E+01 0.74115962E+02 1.665150 1.595610 -0.724320 2.539577 0.999815 3.245769 8.806030 0.510586 1.243097 -0.719092 0.000767 -0.007488 -0.013222 0.015214 -0.002953 0.002485 0.002323 0.002852 -0.000972 -0.005320 0.001576 0.003745 1.697485 1.472875 0.040499 0.298509 1.389138 0.232879 2.230441 0.000196 31 H -7.570718 8.503853 8.961103 0.144923 0.867711 0.65078642E+01 0.61203100E+02 1.558546 1.534184 -0.801412 2.510406 0.998532 3.398887 9.580176 0.480202 1.356275 -0.692685 0.003323 0.018431 0.003090 0.018981 -0.002284 0.000957 -0.000039 -0.007526 -0.020884 -0.007101 -0.000787 0.007889 1.560947 1.379394 -0.128642 0.052221 1.995910 -0.079313 1.307538 -0.000002 32 H -8.053844 7.135618 9.554667 0.149847 1.011264 0.77681442E+01 0.75145428E+02 1.631078 1.602348 -0.865316 2.476836 0.999329 3.243757 8.799238 0.510850 1.239446 -0.719922 -0.003407 -0.011528 0.016478 0.020397 -0.000022 -0.004990 -0.006465 0.000059 -0.007786 -0.009055 0.001326 0.007729 1.622904 1.770389 0.191818 -0.259922 1.432238 -0.215968 1.666084 0.000013 33 H 0.808161 -0.309393 4.009501 0.065793 1.326112 0.91070788E+01 0.92515033E+02 2.006525 1.768721 -1.028309 2.372650 0.996904 3.786116 10.844843 0.468061 1.288162 -0.706508 -0.035458 -0.012168 0.036286 0.052172 0.005106 -0.008024 -0.006168 0.003070 0.038820 -0.011804 -0.006425 0.018228 2.186810 2.866023 0.259856 -0.840394 1.520722 -0.204585 2.173685 0.000022 34 H 5.072962 -0.029713 4.668579 0.354702 0.589238 0.36336878E+01 0.29456055E+02 1.214425 1.159851 -1.144284 2.489692 0.999871 2.231259 5.784927 0.544240 1.388316 -0.690615 0.002187 -0.002539 0.025337 0.025557 0.001861 0.006279 -0.004423 0.032055 0.048184 -0.024741 0.005041 0.019700 1.230691 1.143830 -0.026705 0.101812 0.992416 -0.069019 1.555828 0.000048 35 H 5.727296 0.178370 3.347802 0.345419 0.498815 0.29077875E+01 0.22782771E+02 1.156438 1.086815 -1.253052 2.405881 0.999598 2.563022 7.012234 0.513195 1.523281 -0.660313 0.009340 0.001488 -0.010297 0.013981 -0.001827 0.010361 -0.003238 0.019412 0.045804 -0.017698 -0.003614 0.021311 1.196283 1.549205 0.037497 -0.218523 0.942617 -0.032913 1.097028 -0.000190 36 H -1.768596 -1.900248 10.296293 0.087112 1.132976 0.80120216E+01 0.79319641E+02 1.839132 1.686864 -1.214640 2.295009 0.995242 3.780962 10.911934 0.464535 1.331831 -0.696278 0.035113 -0.038714 -0.005812 0.052587 -0.010718 0.005169 0.005166 -0.008244 -0.023689 -0.014934 -0.000582 0.015515 1.914713 1.963303 -0.613633 0.005995 2.184827 0.134547 1.596009 -0.000066 37 H -5.168543 11.226207 6.830565 0.139953 1.014822 0.75565334E+01 0.71760829E+02 1.567352 1.525994 -0.646780 2.573897 0.999956 3.076747 7.962966 0.558119 1.155618 -0.741157 0.017132 0.020191 -0.005687 0.027084 0.004327 0.002812 -0.003620 -0.001452 0.005591 -0.007489 0.002849 0.004640 1.578406 1.534873 0.236887 -0.247124 1.488894 -0.315805 1.711453 0.000074 38 H -5.495587 9.758569 7.259031 0.120002 1.072655 0.82986224E+01 0.81103222E+02 1.650056 1.617505 -0.722384 2.524017 0.999635 3.322557 8.875448 0.530100 1.182269 -0.733058 0.004622 -0.021895 0.004943 0.022917 0.000310 0.005718 0.004231 -0.010526 -0.007162 -0.009437 0.000734 0.008703 1.643362 1.430091 -0.129805 0.045746 2.015383 0.064068 1.484614 0.000047 39 H 2.069184 -3.621686 8.955862 0.145690 1.033788 0.76367301E+01 0.73584210E+02 1.659778 1.590820 -0.721942 2.541365 0.999833 3.236433 8.771642 0.511520 1.242699 -0.719211 0.014716 -0.002596 -0.002283 0.015117 0.000100 0.000547 0.000519 0.006866 0.011524 -0.005384 0.001390 0.003994 1.691765 2.265168 -0.188897 0.261611 1.346339 -0.040341 1.463787 -0.000173 40 H 0.634214 -3.994829 9.461636 0.146116 0.863562 0.64681804E+01 0.60743485E+02 1.554480 1.530280 -0.802148 2.511195 0.998539 3.389723 9.550914 0.480394 1.357660 -0.692434 -0.012781 -0.012192 0.007220 0.019082 0.005043 -0.003248 -0.002998 -0.002078 0.012711 -0.007308 -0.000758 0.008066 1.556880 1.419554 0.190351 -0.160800 1.558047 -0.294538 1.693039 -0.000079 41 H 0.955526 -2.521408 9.033170 0.150370 1.011813 0.77738512E+01 0.75216129E+02 1.631864 1.603116 -0.870531 2.474850 0.999301 3.243041 8.798846 0.510630 1.239724 -0.719866 -0.006826 0.018225 -0.005471 0.020216 -0.001691 -0.001769 -0.000323 -0.016325 0.003465 -0.009223 0.001461 0.007762 1.623653 1.373348 -0.136919 0.039884 2.028703 0.188501 1.468910 0.000014 42 H -5.032324 3.055283 11.645897 0.066128 1.322707 0.90801240E+01 0.92177472E+02 2.003500 1.766392 -1.028040 2.372957 0.996920 3.783061 10.834110 0.468230 1.288587 -0.706415 -0.017090 0.046287 0.017296 0.052285 -0.011322 0.001463 0.001455 -0.011798 -0.033061 -0.011895 -0.006390 0.018285 2.183263 1.624993 -0.387632 -0.145516 2.881980 0.825058 2.042816 -0.000001 43 H 9.290623 0.975738 8.161824 0.354255 0.591833 0.36543505E+01 0.29669515E+02 1.218591 1.163600 -1.145172 2.488660 0.999870 2.237133 5.807170 0.542971 1.389405 -0.690388 -0.020062 0.014166 -0.006963 0.025527 -0.013040 0.016953 0.007168 0.005716 -0.001155 -0.024847 0.005070 0.019777 1.235012 1.355366 -0.231894 0.186090 1.174188 -0.052173 1.175483 0.000055 44 H 10.151705 -0.217429 7.936453 0.345390 0.498650 0.29065973E+01 0.22771473E+02 1.156441 1.086796 -1.245080 2.409788 0.999652 2.561542 7.008242 0.513047 1.523852 -0.660241 0.006333 -0.011593 -0.004918 0.014095 -0.011075 0.015235 0.000058 0.013739 0.004221 -0.017875 -0.003861 0.021736 1.196309 0.980623 -0.075589 -0.017349 1.329845 0.328713 1.278459 -0.000167 45 H 5.168266 3.079586 0.036688 0.086706 1.130255 0.79881994E+01 0.79027744E+02 1.836640 1.684761 -1.204324 2.299822 0.995367 3.777201 10.898475 0.464640 1.332474 -0.696170 -0.050050 -0.002322 0.017416 0.053044 -0.000406 -0.004920 -0.004788 0.017656 -0.035386 -0.014635 -0.000985 0.015620 1.911890 2.599533 0.029949 -0.348615 1.630331 -0.018888 1.505805 -0.000112 46 H 2.725848 5.282179 3.514210 0.139007 1.021316 0.76195725E+01 0.72514751E+02 1.574149 1.532384 -0.647283 2.572397 0.999957 3.089155 8.005393 0.556896 1.155676 -0.741099 0.011829 -0.004926 0.023340 0.026626 0.002533 0.005265 -0.000677 -0.006776 0.002355 -0.007813 0.003035 0.004777 1.585322 1.326033 0.111497 0.209490 1.444770 0.232168 1.985163 -0.000171 47 H 1.517317 5.271874 2.522317 0.117843 1.084714 0.84193226E+01 0.82580688E+02 1.661648 1.628491 -0.730150 2.517977 0.999581 3.346841 8.956582 0.528664 1.181204 -0.733221 -0.020947 -0.002388 -0.007119 0.022252 -0.003048 0.003628 -0.004615 0.000728 -0.023111 -0.009802 0.000860 0.008942 1.654931 2.030710 -0.091934 0.102038 1.537320 -0.023013 1.396764 0.000296 48 H 2.037188 3.107689 3.148637 0.144654 1.039351 0.76884068E+01 0.74205453E+02 1.665378 1.595888 -0.722613 2.540086 0.999821 3.245949 8.804092 0.510866 1.242223 -0.719297 -0.008297 -0.002950 0.012173 0.015024 0.000939 -0.002318 0.000804 -0.007821 0.001788 -0.005299 0.001466 0.003833 1.697633 1.643154 0.329116 -0.365048 1.732047 -0.340408 1.717698 0.000180 49 H 2.278658 3.267437 1.609042 0.145579 0.863647 0.64685278E+01 0.60740634E+02 1.553880 1.529753 -0.797503 2.512970 0.998571 3.389550 9.546389 0.480799 1.356652 -0.692642 -0.005933 0.000846 -0.018185 0.019147 -0.000290 0.004357 0.003843 -0.005519 0.014096 -0.007166 -0.000832 0.007998 1.556243 1.393314 0.109079 0.248066 1.468864 0.213159 1.806552 -0.000096 50 H 3.494801 3.278964 2.598314 0.149856 1.011159 0.77670993E+01 0.75131199E+02 1.630778 1.602087 -0.865955 2.476512 0.999328 3.243620 8.798015 0.510976 1.239208 -0.719972 0.019449 0.004824 0.003360 0.020318 -0.002387 0.004286 0.004277 0.007858 -0.013173 -0.009100 0.001364 0.007736 1.622575 2.020931 -0.205128 0.070870 1.538500 -0.038462 1.308295 0.000014 51 H 4.600724 -3.842074 11.689136 0.066423 1.320936 0.90651519E+01 0.91983753E+02 2.001522 1.764812 -1.027141 2.373694 0.996939 3.779010 10.818606 0.468508 1.288407 -0.706468 0.049285 -0.017028 -0.004379 0.052327 0.000734 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6.893622 -0.054318 1.996354 0.996085 30.285659 84.678929 0.659805 0.394489 -1.088069 0.000824 -0.062958 0.010885 0.063897 0.018431 -0.039936 -0.045688 -0.057167 -0.303776 -0.120743 0.020438 0.100305 10.406761 8.067461 -1.022984 -0.837896 17.604001 -1.413711 5.548821 0.000258 167 N 3.748546 -2.127181 11.540287 -0.447806 42.056728 0.57126430E+03 0.14081530E+05 9.844063 7.562246 0.228782 2.039939 0.999619 30.832594 84.765222 0.661908 0.375401 -1.115246 -0.161912 -0.111264 0.067542 0.207743 -0.165494 0.081873 0.027764 -0.227473 0.072884 -0.240530 0.050624 0.189907 11.321769 11.709728 -4.983514 -0.567050 16.746575 -0.895946 5.509003 0.004041 168 N 0.452046 -4.032709 12.835120 -0.395544 46.330945 0.63057721E+03 0.15999578E+05 10.744074 8.082462 0.031695 1.996304 0.999265 30.658041 86.699313 0.621377 0.388490 -1.101076 0.016319 0.095358 -0.016780 0.098189 -0.024128 -0.005068 0.018464 0.086438 0.012773 -0.056245 0.006729 0.049516 13.169708 13.147273 -1.350836 -1.610697 19.601884 -2.546005 6.759966 0.036842 169 N 2.785609 -4.208727 12.214171 -0.376254 44.594071 0.61705493E+03 0.15571643E+05 10.446479 8.018256 0.053923 2.007800 0.999403 30.314097 85.490182 0.621195 0.390721 -1.099517 -0.013861 0.100821 -0.008314 0.102108 0.016841 -0.003671 0.018261 0.116088 0.065232 -0.074889 0.025278 0.049611 12.564328 15.922451 -3.302238 -1.690306 15.322530 -1.583047 6.448002 0.029260 170 N 4.683069 8.934199 10.065420 -0.325586 44.989153 0.59512626E+03 0.14877570E+05 10.591887 7.893865 0.084033 2.031623 0.997824 29.593828 82.967777 0.623996 0.392646 -1.098569 0.034656 0.018656 -0.122596 0.128758 -0.001010 0.005020 0.055482 -0.087831 -0.044822 -0.048398 -0.034484 0.082881 13.267302 9.396620 2.676686 -5.330956 11.117014 -1.575282 19.288272 0.031058 171 N 4.211285 5.995586 9.117028 -0.682259 34.469616 0.45004788E+03 0.10579123E+05 8.935727 6.878767 -0.051119 1.998354 0.996055 30.223603 84.424082 0.660878 0.394270 -1.088362 0.024309 0.046340 -0.036043 0.063540 0.056464 -0.037534 -0.008715 -0.173975 0.048241 -0.120098 0.019848 0.100250 10.374227 7.274322 3.354692 -3.448031 12.176731 -3.661829 11.671627 -0.000004 172 N 4.954827 6.752578 7.065107 -0.446951 41.923434 0.56925188E+03 0.14018210E+05 9.820945 7.546922 0.233353 2.041979 0.999618 30.787283 84.572864 0.662905 0.375203 -1.115500 0.033534 0.194028 0.062751 0.206662 -0.019832 -0.052560 -0.154269 0.221557 0.323404 -0.239636 0.050008 0.189628 11.293915 6.893330 2.077715 -3.967245 9.562120 -2.696755 17.426296 -0.002432 173 N -3.889476 -4.015730 8.569063 -0.334431 44.303250 0.59904806E+03 0.15001969E+05 10.433518 7.877585 0.054583 2.011739 0.999474 29.845475 83.778740 0.629599 0.388468 -1.101382 -0.031402 -0.056514 0.030208 0.071361 -0.013595 -0.002479 0.032125 0.022777 0.092205 -0.044390 -0.001958 0.046348 12.746094 7.344582 3.193820 -3.202064 15.317818 -2.365119 15.575883 -0.004126 174 N 5.676323 8.991070 6.637558 -0.366504 44.338119 0.61291028E+03 0.15445493E+05 10.423630 8.003904 0.022122 1.999829 0.999348 30.201289 85.193376 0.620102 0.391957 -1.098331 -0.042335 -0.059788 0.064651 0.097707 -0.016991 0.024055 0.054601 0.020517 -0.012158 -0.070875 0.021338 0.049537 12.533899 6.676983 1.708771 -2.777882 12.683586 0.127772 18.241129 -0.023452 175 N -1.497967 8.006449 12.350573 -0.328191 45.099220 0.59625120E+03 0.14912783E+05 10.608790 7.900054 0.090990 2.033441 0.997808 29.626449 83.079922 0.623899 0.392520 -1.098653 0.124464 0.016569 -0.035092 0.130373 0.000171 -0.010536 -0.004726 -0.015730 0.242224 -0.049093 -0.032698 0.081791 13.301294 21.952954 -0.423370 -1.846765 6.569365 -1.018663 11.381563 0.036855 176 N -2.038730 8.282488 9.286450 -0.683737 34.582950 0.45164510E+03 0.10627207E+05 8.957926 6.893024 -0.054363 1.996326 0.996087 30.283778 84.663588 0.659828 0.394506 -1.088084 0.057886 -0.000954 0.027072 0.063911 0.009150 0.041453 -0.020337 0.173539 0.184027 -0.120844 0.020243 0.100601 10.403228 16.785107 -0.341489 2.985091 5.116866 -0.414309 9.307709 0.000233 177 N 0.255047 8.487711 9.105498 -0.447976 42.070278 0.57152752E+03 0.14089769E+05 9.846218 7.564105 0.227095 2.039319 0.999615 30.839747 84.792672 0.661805 0.375413 -1.115228 0.035946 -0.020635 0.203818 0.207990 0.018471 -0.020638 0.035224 0.138653 -0.706230 -0.240926 0.050869 0.190057 11.323272 19.615135 1.155480 -1.086720 5.429900 -0.710138 8.924781 0.004021 178 N 7.079658 14.170240 -0.018737 -0.395095 46.300603 0.63018755E+03 0.15987186E+05 10.739430 8.079981 0.031766 1.996521 0.999257 30.648107 86.663804 0.621472 0.388492 -1.101078 -0.080246 0.007591 -0.055852 0.098063 0.003125 -0.051577 -0.003521 -0.019718 0.017343 -0.055887 0.006447 0.049440 13.161746 19.531842 0.887880 2.053440 5.990531 -0.857376 13.962864 0.036593 179 N 1.766509 8.369584 10.953668 -0.375842 44.563643 0.61664121E+03 0.15558441E+05 10.441583 8.015483 0.053998 2.008027 0.999398 30.302814 85.448044 0.621319 0.390713 -1.099533 -0.097815 0.004499 -0.028869 0.102085 -0.002918 -0.036201 -0.009561 -0.090044 0.102808 -0.074564 0.025102 0.049462 12.555723 17.856305 1.716215 -1.883398 6.006462 -1.244427 13.804401 0.028928 180 N 6.344216 9.409159 3.638688 -0.324003 44.872089 0.59268308E+03 0.14801470E+05 10.578407 7.879002 0.088448 2.034401 0.997744 29.531212 82.754023 0.624414 0.392782 -1.098459 -0.002929 -0.094973 -0.085524 0.127839 -0.056716 0.007817 -0.012140 0.033392 -0.122266 -0.045811 -0.035196 0.081007 13.260555 8.844533 -1.671472 1.917687 13.679413 6.460074 17.257718 -0.030042 181 N 8.838327 7.863364 4.709853 -0.683917 34.602277 0.45191086E+03 0.10635298E+05 8.962105 6.895836 -0.054142 1.996225 0.996109 30.292880 84.703464 0.659564 0.394596 -1.087994 -0.032767 -0.015541 -0.052619 0.063906 -0.050257 0.090190 0.040266 0.028731 0.035183 -0.120931 0.020183 0.100748 10.409047 8.909714 0.047547 4.530444 7.944412 3.414539 14.373015 0.000057 182 N 8.448326 6.420607 2.948424 -0.447701 42.042350 0.57110288E+03 0.14076435E+05 9.841724 7.561072 0.228553 2.039946 0.999616 30.828256 84.747547 0.661979 0.375391 -1.115264 -0.164453 0.104191 -0.072652 0.207795 0.149715 -0.036204 0.110543 -0.117890 0.327110 -0.240745 0.050603 0.190142 11.318226 7.596842 -0.233106 2.528496 12.308778 6.324592 14.049058 0.003980 183 N 5.301812 8.630083 1.768504 -0.394667 46.305760 0.63033544E+03 0.15992088E+05 10.741090 8.081618 0.029007 1.995545 0.999260 30.651214 86.679461 0.621322 0.388558 -1.101016 0.057134 0.007256 0.078695 0.097519 -0.018626 -0.037710 0.009861 -0.048282 -0.064826 -0.055713 0.006148 0.049565 13.163046 12.012383 -1.393205 5.212494 12.130521 4.396700 15.346235 0.030599 184 N 6.695424 6.695680 1.346590 -0.375649 44.574176 0.61682110E+03 0.15564408E+05 10.444061 8.017230 0.051968 2.007302 0.999400 30.307319 85.469943 0.621172 0.390770 -1.099473 0.040230 0.032882 0.087657 0.101900 -0.027436 -0.036726 -0.031046 -0.021901 -0.116098 -0.074479 0.025066 0.049413 12.559536 10.444523 -2.568001 2.530344 14.715983 5.176445 12.518104 0.027395 185 O -1.251443 3.056205 12.017889 -0.535884 33.588137 0.54730135E+03 0.13217263E+05 8.203470 7.263902 0.265275 2.140401 0.997167 27.362514 72.118755 0.701530 0.361530 -1.136851 0.002046 -0.008205 -0.003383 0.009108 0.001116 -0.015245 0.040691 0.087476 0.075819 -0.073646 0.022205 0.051441 8.621876 10.682725 -1.224926 -3.276821 7.682031 0.788987 7.500873 0.045925 186 O 0.077461 1.312145 11.652841 -0.572743 36.936175 0.56523706E+03 0.13753637E+05 8.758844 7.348347 0.263742 2.127208 0.998205 27.902447 73.692303 0.702650 0.358245 -1.140050 -0.021697 0.001882 0.003610 0.022075 -0.005486 0.041697 -0.011978 -0.081982 -0.054843 -0.067422 0.012883 0.054539 9.891240 6.824384 -1.157695 -0.003907 16.347484 -2.007116 6.501851 0.046626 187 O 9.185805 12.352002 0.820637 -0.536294 33.570780 0.54703471E+03 0.13208942E+05 8.199636 7.261446 0.267511 2.141259 0.997155 27.358102 72.097136 0.701763 0.361462 -1.136929 0.006638 0.002669 -0.006021 0.009350 -0.022004 -0.001317 0.053199 0.060689 -0.018202 -0.073436 0.021892 0.051544 8.616625 7.086907 -1.008888 -2.594295 8.917098 2.508643 9.845871 0.046206 188 O 3.737278 6.491067 11.940320 -0.572984 36.887767 0.56446059E+03 0.13729303E+05 8.749140 7.341846 0.268472 2.129052 0.998188 27.888023 73.626985 0.703207 0.358103 -1.140223 -0.000297 0.012181 0.018532 0.022179 0.030871 0.010512 -0.051296 0.012420 0.029806 -0.066924 0.012289 0.054635 9.877320 7.261580 2.451264 -2.401633 11.444320 -4.419321 10.926059 0.046697 189 O -6.511698 7.878792 11.541859 -0.536408 33.589501 0.54730192E+03 0.13216985E+05 8.202629 7.263090 0.268019 2.141154 0.997190 27.365591 72.120819 0.701703 0.361449 -1.136941 0.008361 -0.003486 -0.000129 0.009060 -0.025784 -0.047075 0.001489 -0.068554 0.050753 -0.073533 0.022024 0.051508 8.621186 9.084320 -1.042108 -2.619643 5.771137 1.039350 11.008102 0.046057 190 O -4.378357 7.761974 10.928510 -0.572963 36.918760 0.56491271E+03 0.13743173E+05 8.754529 7.345019 0.267365 2.128419 0.998211 27.896591 73.659437 0.703015 0.358126 -1.140195 -0.010531 -0.004699 0.018732 0.021997 0.014057 0.035962 -0.019391 0.034527 -0.141673 -0.067254 0.012528 0.054726 9.885861 15.628043 0.497431 3.270157 6.058341 0.131259 7.971200 0.046679 191 O -1.372840 -2.753506 7.848139 -0.495955 32.646096 0.52807116E+03 0.12639890E+05 8.049414 7.134810 0.363668 2.177841 0.997942 26.920038 70.647862 0.707867 0.361496 -1.136828 -0.024796 -0.001710 -0.019991 0.031897 -0.032967 -0.052627 -0.014269 0.003680 -0.068626 -0.072396 0.013285 0.059112 8.454007 9.163165 -2.963837 -1.394045 8.091852 2.067308 8.107003 0.002275 192 O -7.625805 10.324158 6.113179 -0.568881 36.905360 0.56466523E+03 0.13739159E+05 8.761852 7.351835 0.239574 2.120447 0.998088 27.872488 73.662662 0.701302 0.358948 -1.139250 -0.016506 0.020701 0.002761 0.026619 0.040126 0.038659 0.004015 -0.027871 0.095196 -0.067565 0.008360 0.059205 9.893758 8.954048 1.428467 4.199061 7.675756 3.010988 13.051470 -0.041769 193 O 4.227823 5.291965 1.085055 -0.535944 33.583163 0.54721539E+03 0.13214607E+05 8.202572 7.263287 0.265549 2.140520 0.997176 27.360593 72.111023 0.701570 0.361526 -1.136860 -0.002528 0.007959 0.002641 0.008758 0.001079 -0.015231 0.040681 0.087709 0.076351 -0.073781 0.022246 0.051535 8.620769 10.679782 -1.225010 -3.276241 7.681544 0.789337 7.500982 0.046100 194 O 2.898919 7.036025 1.450103 -0.572490 36.914929 0.56486511E+03 0.13742074E+05 8.755057 7.345628 0.264804 2.127753 0.998190 27.893247 73.656879 0.702836 0.358216 -1.140094 0.021149 -0.002246 -0.004239 0.021686 -0.005505 0.041492 -0.012047 -0.081849 -0.054559 -0.067170 0.012705 0.054465 9.886611 6.820530 -1.157717 -0.002967 16.339450 -2.007065 6.499854 0.046586 195 O -6.209425 -4.003832 12.282307 -0.536740 33.583668 0.54726660E+03 0.13215619E+05 8.200336 7.261662 0.270654 2.141813 0.997218 27.369262 72.123738 0.701961 0.361330 -1.137060 -0.006562 -0.002258 0.005912 0.009117 -0.021603 -0.000929 0.053167 0.061876 -0.017997 -0.073724 0.022650 0.051074 8.617736 7.086839 -1.009576 -2.593894 8.920209 2.510818 9.846160 0.045814 196 O -0.760898 1.857103 1.162624 -0.574133 36.944752 0.56558235E+03 0.13763434E+05 8.756665 7.347981 0.267996 2.128060 0.998235 27.919480 73.728668 0.703078 0.357991 -1.140311 0.000303 -0.012147 -0.019141 0.022672 0.030812 0.010860 -0.051471 0.013838 0.028446 -0.067418 0.013141 0.054277 9.885796 7.267769 2.454891 -2.402167 11.460594 -4.423832 10.929026 0.046539 197 O 9.488078 0.469378 1.561085 -0.536499 33.596721 0.54744923E+03 0.13221532E+05 8.204099 7.264289 0.267417 2.140937 0.997184 27.368165 72.132081 0.701608 0.361471 -1.136915 -0.008451 0.003543 -0.000004 0.009164 -0.025780 -0.047055 0.001535 -0.068359 0.051015 -0.073455 0.021914 0.051542 8.622803 9.086029 -1.042535 -2.620302 5.772165 1.039354 11.010215 0.046005 198 O 7.354737 0.586196 2.174434 -0.572880 36.917486 0.56487948E+03 0.13742211E+05 8.754538 7.344965 0.267202 2.128402 0.998208 27.895492 73.656970 0.702992 0.358142 -1.140178 0.010482 0.004726 -0.018811 0.022047 0.014078 0.035934 -0.019355 0.034695 -0.141482 -0.067176 0.012407 0.054769 9.885952 15.628501 0.496908 3.269842 6.058359 0.131200 7.970995 0.046628 199 O 4.349220 11.101676 5.254805 -0.533982 33.660431 0.54890884E+03 0.13269292E+05 8.223460 7.281771 0.238455 2.131370 0.997209 27.386264 72.279297 0.699445 0.362247 -1.135990 0.005833 0.003498 0.010610 0.012603 -0.031560 -0.056387 -0.017696 -0.007772 -0.030776 -0.075304 0.019496 0.055808 8.642986 9.395665 -3.043541 -1.412090 8.260095 2.102235 8.273197 -0.038149 200 O 10.602185 -1.975988 6.989765 -0.528012 35.831124 0.54431721E+03 0.13121634E+05 8.589099 7.214001 0.339110 2.158072 0.998687 27.405702 72.067173 0.708661 0.358535 -1.139705 0.036201 -0.026399 -0.003408 0.044933 0.035725 0.044087 0.005530 -0.017515 0.060151 -0.060870 0.001283 0.059588 9.690273 8.745594 1.399794 4.091219 7.535638 2.958515 12.789586 -0.015740 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 15.937512 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= 141046 The rms potential error without charges in kcal/mol is= 4.65056 The rms potential error with partial charges in kcal/mol is= 1.42555 The RRMSE value at monopole order= 0.30653 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.41368 The RRMSE value at monopole order with cloud penetration is= 0.30398 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.62989 The RRMSE value at dipole order= 0.13544 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61919 The RRMSE value at dipole order with cloud penetration= 0.13314 ****************************************************** 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.