268 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.978200 0.000000 0.000000 }, { -6.325998 17.892843 0.000000 }, { -6.325998 -8.946275 15.495741 }] Co 14.605647 6.256233 0.000000 0.884602 Co 1.029945 15.855743 0.000000 1.020833 Co 4.834462 6.836934 8.313465 0.884138 Co -1.491647 -2.109498 7.182276 0.884147 Co 1.953579 5.818400 10.077655 0.884604 Co 7.355966 1.018567 1.764190 1.020837 Co -7.817668 12.727678 5.418086 0.884163 Co -7.817668 -1.671509 13.731551 0.884168 Co 14.605647 -3.128065 5.418086 0.884605 Co 1.029945 -7.927742 13.731551 1.020766 Co -1.491647 7.274799 1.764190 0.884145 Co 4.834462 3.781300 10.077655 0.884122 H 10.758173 10.230268 3.701933 0.093404 H -1.576412 3.841634 4.310915 0.112995 H 11.980355 8.649424 2.504112 0.133277 H -0.266864 4.606624 11.793808 0.092607 H -8.504656 8.740760 11.184826 0.112059 H -2.164674 5.231990 12.991629 0.132389 H 7.266154 3.863987 2.877559 0.092348 H 8.560531 4.639728 11.990604 0.111442 H 6.625973 5.033302 4.788184 0.132028 H -5.105055 -0.807743 12.618182 0.093759 H 14.172946 0.671015 3.505137 0.113386 H -3.789247 -1.021580 10.707557 0.133242 H -1.893966 7.037300 4.785085 0.093432 H 4.749719 10.759061 10.013348 0.112992 H -0.671757 6.790398 6.753044 0.133283 H 12.385207 -1.035943 5.609458 0.092549 H -2.178627 14.262407 2.333659 0.112065 H 10.487382 -0.311293 4.468972 0.132395 H -5.385905 9.506569 10.710656 0.092328 H 2.234400 -0.882065 5.482393 0.111441 H -6.026112 10.576542 8.742697 0.132025 H 7.547072 2.385209 9.886283 0.093817 H 7.846917 -6.246267 13.162082 0.113375 H 8.862896 0.837489 11.026769 0.133240 H 4.432126 9.571843 7.008724 0.093451 H 11.075732 12.238716 1.171478 0.112989 H 5.654324 11.399589 6.238585 0.133293 H 6.059183 -3.570388 13.588215 0.092553 H 4.147397 3.836244 1.977257 0.112067 H 4.161358 -4.920404 13.530881 0.132370 H 0.940118 13.468856 1.907526 0.092312 H -4.091624 -3.757369 13.518484 0.111453 H 0.299912 11.229567 1.964860 0.132039 H 1.220981 -1.577174 8.487017 0.093801 H 1.520903 5.575545 14.324263 0.113374 H 2.536815 0.184384 9.257156 0.133236 H 4.432126 1.283923 11.793808 0.093452 H 11.075732 -5.104722 11.184826 0.112992 H 5.654324 -0.296898 12.991629 0.133292 H 6.059183 13.552969 3.701933 0.092561 H 4.147397 -0.205727 4.310915 0.112061 H 4.161358 14.178312 2.504112 0.132377 H 0.940118 -5.082343 12.618182 0.092316 H -4.091624 13.586069 3.505137 0.111447 H 0.299912 -3.913064 10.707557 0.132042 H 1.220981 8.138587 2.877559 0.093798 H 1.520903 9.617516 11.990604 0.113376 H 2.536815 7.924785 4.788184 0.133233 H 10.758173 -1.909065 10.710656 0.093403 H -1.576412 1.812597 5.482393 0.112995 H 11.980355 -2.156005 8.742697 0.133277 H -0.266864 7.910519 9.886283 0.092606 H -8.504656 5.316088 13.162082 0.112059 H -2.164674 8.635190 11.026769 0.132393 H 7.266154 0.560091 4.785085 0.092349 H 8.560531 8.064399 10.013348 0.111443 H 6.625973 1.630102 6.753044 0.132028 H -5.105055 11.331591 5.609458 0.093759 H 14.172946 2.700052 2.333659 0.113385 H -3.789247 9.783849 4.468972 0.133245 H -1.893966 0.625435 8.487017 0.093432 H 4.749719 3.292419 14.324263 0.112992 H -0.671757 2.453196 9.257156 0.133284 H 12.385207 5.375923 1.907526 0.092543 H -2.178627 -5.110068 13.518484 0.112071 H 10.487382 4.025908 1.964860 0.132385 H -5.385905 4.522545 13.588215 0.092322 H 2.234400 5.188943 1.977257 0.111448 H -6.026112 2.283255 13.530881 0.132022 H 7.547072 7.369234 7.008724 0.093820 H 7.846917 14.521842 1.171478 0.113374 H 8.862896 9.130777 6.238585 0.133242 C 11.677984 10.181064 3.830547 0.090946 C -2.209023 3.191227 4.104822 -0.110413 C 12.409268 9.218422 3.102247 -0.160970 C -0.619856 5.457427 11.665194 0.088299 C -8.906996 7.927532 11.390919 -0.109840 C -1.771194 5.826027 12.393494 -0.160124 C 7.087762 3.388939 3.656995 0.096522 C 8.909732 5.490531 11.849593 -0.113692 C 6.703148 4.106453 4.809878 -0.163160 C -5.493482 -1.134294 11.838746 0.091921 C 14.858695 1.283846 3.646148 -0.110161 C -4.688814 -1.257766 10.685863 -0.160540 C -0.974155 7.173286 4.763391 0.090892 C 4.117117 10.905789 10.679665 -0.110454 C -0.242854 7.023892 5.961212 -0.160953 C 12.032206 -1.572734 4.936943 0.088399 C -2.580959 14.847509 2.934893 -0.109877 C 10.880859 -1.126314 4.253581 -0.160116 C -5.564297 10.419104 10.732350 0.096576 C 2.583592 -1.429593 4.816076 -0.113652 C -5.948927 11.058762 9.534529 -0.163172 C 7.158654 1.873480 10.558798 0.091822 C 8.532658 -6.430569 12.560848 -0.110125 C 7.963331 0.936797 11.242160 -0.160558 C 5.351935 9.485061 6.901803 0.090867 C 10.443124 12.742395 0.711255 -0.110404 C 6.083229 10.597097 6.432282 -0.160979 C 5.706193 -3.884400 14.389345 0.088384 C 3.745055 4.064370 1.169928 -0.109834 C 4.554845 -4.699420 14.344407 -0.160124 C 0.761716 13.031368 1.106396 0.096589 C -3.742421 -4.060645 14.325813 -0.113690 C 0.377086 11.674196 1.151334 -0.163167 C 0.832565 -0.738893 8.593938 0.091857 C 2.206650 5.147016 14.784486 -0.110160 C 1.637248 0.321262 9.063459 -0.160533 C 5.351935 1.234716 11.665194 0.090857 C 10.443124 -5.755125 11.390919 -0.110417 C 6.083229 0.272088 12.393494 -0.160976 C 5.706193 14.403775 3.830547 0.088386 C 3.745055 -1.018959 4.104822 -0.109840 C 4.554845 14.772361 3.102247 -0.160121 C 0.761716 -5.557405 11.838746 0.096586 C -3.742421 14.436875 3.646148 -0.113691 C 0.377086 -4.839913 10.685863 -0.163160 C 0.832565 7.812050 3.656995 0.091851 C 2.206650 10.230345 11.849593 -0.110166 C 1.637248 7.688600 4.809878 -0.160527 C 11.677984 -1.773079 10.732350 0.090951 C -2.209023 1.959312 4.816076 -0.110408 C 12.409268 -1.922496 9.534529 -0.160971 C -0.619856 7.373740 10.558798 0.088304 C -8.906996 5.901178 12.560848 -0.109836 C -1.771194 7.820173 11.242160 -0.160130 C 7.087762 1.472626 4.763391 0.096521 C 8.909732 7.516884 10.679665 -0.113694 C 6.703148 2.112306 5.961212 -0.163161 C -5.493482 10.819849 4.936943 0.091923 C 14.858695 2.515761 2.934893 -0.110161 C -4.688814 9.883152 4.253581 -0.160550 C -0.974155 0.538656 8.593938 0.090897 C 4.117117 3.796106 14.784486 -0.110447 C -0.242854 1.650700 9.063459 -0.160958 C 12.032206 5.061896 1.106396 0.088391 C -2.580959 -4.881927 14.325813 -0.109875 C 10.880859 4.246877 1.151334 -0.160113 C -5.564297 4.085072 14.389345 0.096581 C 2.583592 4.885652 1.169928 -0.113652 C -5.948927 2.727900 14.344407 -0.163174 C 7.158654 8.207512 6.901803 0.091827 C 8.532658 14.093305 0.711255 -0.110119 C 7.963331 9.267659 6.432282 -0.160553 C -3.074435 4.672738 2.322812 0.611949 C -3.123778 3.427404 3.122392 -0.008535 C -4.397834 8.219995 2.435930 0.573047 C -5.245518 9.138801 3.289746 0.044882 C -7.221721 7.605477 13.172929 0.622884 C -8.379398 7.143835 12.373349 -0.012060 C -3.436204 7.540168 13.059811 0.582699 C -2.287398 7.047212 12.205995 0.041896 C 7.044799 5.939626 10.287622 0.612822 C 8.301162 6.331486 10.966336 -0.011157 C 5.906079 4.133314 7.159032 0.573834 C 6.452641 3.427430 5.936418 0.045190 C -3.074435 -0.324706 5.208119 0.611953 C -3.123778 0.990412 4.529405 -0.008540 C -4.397834 -2.000341 8.336709 0.573046 C -5.245518 -1.720306 9.559323 0.044883 C 3.251700 8.621764 10.287622 0.611941 C 3.202366 9.936894 10.966336 -0.008502 C 1.928259 6.946069 7.159032 0.572995 C 1.080559 7.226081 5.936418 0.044886 C 5.430306 -1.341047 2.322812 0.622846 C 4.272639 -1.802674 3.122392 -0.011998 C 9.215825 -1.406354 2.435930 0.582712 C 10.364642 -1.899294 3.289746 0.041871 C 0.718664 -3.006843 5.208119 0.612833 C 1.975018 -2.614996 4.529405 -0.011197 C -0.420014 -4.813096 8.336709 0.573885 C 0.126564 -5.518957 9.559323 0.045189 C 9.577736 -4.273581 13.172929 0.611992 C 9.528383 -5.518930 12.373349 -0.008599 C 8.254336 -0.726326 13.059811 0.573039 C 7.406641 0.192463 12.205995 0.044908 C 9.577736 13.544909 2.885307 0.611997 C 9.528383 13.475113 1.407013 -0.008601 C 8.254336 11.673347 5.900778 0.573042 C 7.406641 10.474530 6.269577 0.044910 C 5.430306 2.682137 0.000000 0.622843 C 4.272639 3.605408 0.000000 -0.011999 C 9.215825 2.812755 0.000000 0.582704 C 10.364642 3.798651 0.000000 0.041865 C 0.718664 6.013785 0.000000 0.612832 C 1.975018 5.230078 0.000000 -0.011196 C -0.420014 9.626350 0.000000 0.573885 C 0.126564 11.038095 0.000000 0.045185 C 3.251700 4.598580 12.610434 0.611943 C 3.202366 4.528812 14.088728 -0.008499 C 1.928259 2.726960 9.594963 0.573000 C 1.080559 1.528136 9.226164 0.044885 N 12.620524 5.394692 0.000000 -0.156561 N 0.879376 13.696971 0.000000 -0.181241 N 5.902300 8.347079 7.190024 -0.155552 N -0.423794 -0.599332 8.305717 -0.155623 N -0.031534 6.249178 10.823775 -0.156489 N 7.205422 2.097970 3.633751 -0.181226 N -6.749840 10.999669 4.671966 -0.155632 N -6.749840 -1.453681 11.861990 -0.155630 N 12.620524 -2.697302 4.671966 -0.156562 N 0.879376 -6.848374 11.861990 -0.181205 N -0.423794 7.492662 3.633751 -0.155622 N 5.902300 2.053306 10.823775 -0.155553 O 13.964199 7.576739 1.520132 -0.501912 O 15.043415 4.819451 1.445753 -0.513138 O -3.837273 6.744839 13.975609 -0.537512 O -6.796606 6.843251 14.049988 -0.553859 O 5.666958 5.381339 7.027319 -0.501929 O 6.546303 6.753743 9.500439 -0.513445 O -3.141475 -1.809781 8.468422 -0.502253 O -2.140703 -0.523309 5.995302 -0.513587 O 1.312105 6.474603 8.174003 -0.501874 O 2.391354 7.788855 10.599087 -0.513133 O 8.814758 -0.215584 2.666817 -0.537499 O 5.855423 -0.200376 2.544401 -0.553842 O -6.985147 12.341658 7.321738 -0.501949 O -6.105834 13.797218 4.896654 -0.513452 O 9.510691 -0.707541 12.828924 -0.502265 O 10.511465 -3.492561 12.951340 -0.513612 O 7.638181 12.788070 5.801605 -0.501910 O 8.717397 14.231105 3.450902 -0.513165 O 2.488745 -6.528963 14.349056 -0.537503 O -0.470589 -6.642582 14.397093 -0.553831 O -0.659134 9.116414 1.146685 -0.501933 O 0.220179 6.288450 1.098648 -0.513442 O 3.184616 2.517615 9.694136 -0.502232 O 4.185421 4.016162 12.044839 -0.513565 O 7.638181 -1.369565 13.975609 -0.501913 O 8.717397 -4.126851 14.049988 -0.513161 O 2.488745 15.691143 1.520132 -0.537509 O -0.470589 15.789553 1.445753 -0.553838 O -0.659134 -3.565069 8.468422 -0.501949 O 0.220179 -2.192711 5.995302 -0.513455 O 3.184616 7.136627 7.027319 -0.502232 O 4.185421 8.423146 9.500439 -0.513573 O 13.964199 -2.471827 7.321738 -0.501903 O 15.043415 -1.157621 4.896654 -0.513144 O -3.837273 8.730934 12.828924 -0.537497 O -6.796606 8.746144 12.951340 -0.553855 O 5.666958 3.395244 8.174003 -0.501918 O 6.546303 4.850850 10.599087 -0.513439 O -3.141475 8.238785 2.666817 -0.502252 O -2.140703 5.453763 2.544401 -0.513571 O 1.312105 3.841685 9.694136 -0.501885 O 2.391354 5.284765 12.044839 -0.513131 O 8.814758 2.417334 1.146685 -0.537504 O 5.855423 2.303714 1.098648 -0.553844 O -6.985147 0.170118 14.349056 -0.501958 O -6.105834 -2.657846 14.397093 -0.513451 O 9.510691 11.463999 5.801605 -0.502263 O 10.511465 12.962503 3.450902 -0.513601 O -2.550642 7.214394 0.000000 -0.675111 O 7.652010 0.000000 0.000000 -0.709930 O 3.775479 5.339312 9.247858 -0.675175 O -2.550642 -3.607138 6.247883 -0.675110 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 14.605647 6.256233 0.000000 0.884602 113.932301 0.21238825E+04 0.68931164E+05 18.698720 14.786318 0.606949 2.060995 0.993761 47.068509 124.800272 0.488878 0.386030 -1.167994 0.047110 0.032856 -0.000018 0.057436 -0.028089 0.000087 0.000155 -0.132688 0.026079 -0.076392 0.008693 0.067699 23.428371 21.955345 1.633580 0.000287 23.900244 0.000167 24.429524 0.425688 2 Co 1.029945 15.855743 0.000000 1.020833 107.068454 0.19608440E+04 0.62221513E+05 17.746785 14.037468 0.757986 2.125159 0.993750 44.512637 115.725781 0.512204 0.376848 -1.178067 0.015004 0.051943 -0.000018 0.054067 -0.006980 0.000092 0.000114 0.226801 -0.028004 -0.108948 -0.009335 0.118283 22.248268 21.645127 1.761422 0.000049 21.819599 0.000406 23.280077 2.280530 3 Co 4.834462 6.836934 8.313465 0.884138 113.860255 0.21222524E+04 0.68868567E+05 18.697490 14.785672 0.606994 2.060819 0.993778 47.083052 124.850947 0.488614 0.386293 -1.167735 -0.031475 -0.044104 0.019421 0.057559 -0.007600 0.041282 0.058527 0.005228 0.001546 -0.075646 0.007779 0.067867 23.426453 24.561145 0.146337 0.233519 24.649153 0.326185 21.069061 0.420651 4 Co -1.491647 -2.109498 7.182276 0.884147 113.903841 0.21231392E+04 0.68903295E+05 18.699794 14.786936 0.607108 2.060857 0.993776 47.082326 124.847058 0.488692 0.386197 -1.167828 -0.031456 -0.044077 -0.019391 0.057517 -0.007576 -0.041063 -0.058218 0.005215 0.001541 -0.075255 0.007755 0.067500 23.429988 24.565229 0.145448 -0.233699 24.652616 -0.326459 21.072119 0.421056 5 Co 1.953579 5.818400 10.077655 0.884604 113.813555 0.21212330E+04 0.68826852E+05 18.692547 14.782052 0.606735 2.060938 0.993762 47.069352 124.804613 0.488680 0.386289 -1.167744 0.047124 -0.016433 -0.028461 0.057452 0.014118 0.024455 0.023282 -0.092638 0.146393 -0.076466 0.008476 0.067990 23.419870 21.947491 -0.816229 -1.413749 24.287938 -0.228302 24.024180 0.425375 6 Co 7.355966 1.018567 1.764190 1.020837 107.012998 0.19595345E+04 0.62171069E+05 17.745444 14.036389 0.758147 2.125201 0.993745 44.512344 115.725831 0.512014 0.377041 -1.177887 0.015006 -0.025957 -0.044955 0.054036 0.003547 0.006167 -0.042804 0.152272 -0.251125 -0.108644 -0.009569 0.118214 22.246597 21.644259 -0.880420 -1.524963 22.913103 -0.632783 22.182429 2.280667 7 Co -7.817668 12.727678 5.418086 0.884163 113.979798 0.21249280E+04 0.68973708E+05 18.703416 14.789774 0.607234 2.060891 0.993774 47.082027 124.844657 0.488829 0.386020 -1.167999 -0.031480 0.038850 0.028469 0.057539 0.039522 -0.013879 -0.030475 0.053306 0.145990 -0.075553 0.007965 0.067587 23.434587 24.569959 0.129219 -0.243039 21.689133 1.388501 24.044669 0.420463 8 Co -7.817668 -1.671509 13.731551 0.884168 113.979632 0.21249182E+04 0.68973311E+05 18.703409 14.789744 0.607215 2.060886 0.993775 47.082066 124.844707 0.488829 0.386021 -1.167999 -0.031481 0.005232 0.047881 0.057541 -0.031779 0.027297 0.027916 -0.047802 -0.157386 -0.075559 0.007981 0.067578 23.434619 24.569986 -0.275054 -0.009548 22.253460 1.714286 23.480412 0.420545 9 Co 14.605647 -3.128065 5.418086 0.884605 113.933735 0.21239202E+04 0.68932567E+05 18.698693 14.786313 0.606946 2.060995 0.993759 47.068821 124.800513 0.488885 0.386023 -1.168001 0.047107 -0.016444 0.028445 0.057434 0.014120 -0.024262 -0.023025 -0.092534 0.146372 -0.076358 0.008661 0.067697 23.428300 21.955302 -0.816513 1.414880 24.297021 0.229247 24.032577 0.425555 10 Co 1.029945 -7.927742 13.731551 1.020766 107.069814 0.19608769E+04 0.62222956E+05 17.747143 14.037755 0.757932 2.125135 0.993749 44.513282 115.728673 0.512188 0.376857 -1.178057 0.015000 -0.025987 0.044972 0.054063 0.003546 -0.005991 0.043044 0.152293 -0.251185 -0.108858 -0.009366 0.118224 22.248708 21.645566 -0.880636 1.525507 22.915092 0.632674 22.185466 2.279653 11 Co -1.491647 7.274799 1.764190 0.884145 113.903592 0.21231344E+04 0.68903143E+05 18.699825 14.786964 0.607032 2.060835 0.993776 47.082369 124.847421 0.488689 0.386200 -1.167826 -0.031457 0.005248 -0.047868 0.057519 -0.031764 -0.027094 -0.027661 -0.047749 -0.157353 -0.075270 0.007763 0.067507 23.430033 24.565265 -0.275121 0.009154 22.249950 -1.713616 23.474884 0.420499 12 Co 4.834462 3.781300 10.077655 0.884122 113.860144 0.21222521E+04 0.68868652E+05 18.697606 14.785771 0.606975 2.060811 0.993778 47.083154 124.851877 0.488606 0.386298 -1.167730 -0.031477 0.038871 -0.028486 0.057560 0.039558 0.014060 0.030736 0.053385 0.145992 -0.075658 0.007783 0.067875 23.426587 24.561293 0.129015 0.243566 21.681774 -1.387180 24.036695 0.420816 13 H 10.758173 10.230268 3.701933 0.093404 1.360469 0.98887381E+01 0.10080855E+03 1.923441 1.760825 -1.055279 2.368649 0.997454 3.475418 9.431267 0.511007 1.175771 -0.735269 -0.047806 0.001725 -0.007768 0.048464 0.003719 0.010138 0.011889 0.022895 -0.024883 -0.020397 -0.001141 0.021538 2.007802 2.792076 -0.220924 -0.003207 1.652120 0.040037 1.579211 -0.000043 14 H -1.576412 3.841634 4.310915 0.112995 1.119737 0.80720909E+01 0.78464351E+02 1.695393 1.595422 -0.988554 2.403258 0.998381 3.369670 9.021644 0.532873 1.182487 -0.731913 0.029542 0.025820 0.007786 0.040000 0.008036 0.012098 -0.001878 0.007458 -0.009709 -0.014995 -0.000723 0.015718 1.732879 1.734413 0.467179 0.169665 2.018748 0.028780 1.445476 -0.000068 15 H 11.980355 8.649424 2.504112 0.133277 1.112382 0.79517622E+01 0.76687114E+02 1.670918 1.572581 -0.983925 2.421871 0.998685 3.194242 8.403955 0.544569 1.166257 -0.737491 -0.016452 -0.023264 -0.025612 0.038313 0.004919 0.009045 0.008933 0.013517 -0.013588 -0.013930 -0.003101 0.017031 1.708407 1.570404 0.145679 0.167206 1.830477 0.461982 1.724341 0.000008 16 H -0.266864 4.606624 11.793808 0.092607 1.365691 0.99366666E+01 0.10143736E+03 1.929567 1.765988 -1.057189 2.367016 0.997409 3.484797 9.468656 0.509780 1.176972 -0.734953 0.017366 -0.044348 0.007872 0.048273 -0.004293 -0.007869 -0.013486 -0.022394 -0.024715 -0.020379 -0.001081 0.021460 2.014622 1.924572 -0.532979 -0.039452 2.535360 -0.009890 1.583935 -0.000008 17 H -8.504656 8.740760 11.184826 0.112059 1.124785 0.81190578E+01 0.79047250E+02 1.701091 1.600478 -0.992176 2.400459 0.998345 3.382069 9.066510 0.531741 1.183110 -0.731707 0.014717 0.036129 -0.007411 0.039709 0.003880 0.005760 -0.010883 -0.015751 -0.009573 -0.014975 -0.000768 0.015743 1.738933 1.699941 0.455218 0.030113 2.066739 -0.169985 1.450118 -0.000035 18 H -2.164674 5.231990 12.991629 0.132389 1.116849 0.79930497E+01 0.77195038E+02 1.675687 1.576815 -0.990042 2.417900 0.998638 3.205837 8.443992 0.543687 1.166488 -0.737360 -0.016513 -0.022829 0.025539 0.038028 -0.000476 -0.005257 -0.011416 -0.016799 -0.013779 -0.013810 -0.003171 0.016981 1.713425 1.715422 0.195457 -0.381791 1.695413 -0.312565 1.729441 0.000028 19 H 7.266154 3.863987 2.877559 0.092348 1.360177 0.98867911E+01 0.10081344E+03 1.925083 1.762016 -1.054821 2.368307 0.997450 3.482195 9.459918 0.510091 1.177593 -0.734768 0.008636 0.025821 -0.040239 0.048584 0.000542 -0.005702 -0.010778 -0.032648 0.014005 -0.020099 -0.001300 0.021399 2.009682 1.632801 0.105236 -0.289395 1.772413 -0.364731 2.623833 -0.000078 20 H 8.560531 4.639728 11.990604 0.111442 1.127757 0.81465034E+01 0.79381451E+02 1.704051 1.603161 -0.993725 2.399510 0.998303 3.387170 9.084036 0.531305 1.183081 -0.731711 -0.015428 -0.035490 0.009214 0.039781 0.003442 0.005601 -0.011448 -0.013997 -0.014321 -0.015222 -0.000548 0.015770 1.742013 1.646234 0.395719 0.088247 2.184437 -0.088395 1.395369 0.000030 21 H 6.625973 5.033302 4.788184 0.132028 1.118515 0.80069602E+01 0.77355969E+02 1.676903 1.577895 -0.987848 2.418721 0.998649 3.206065 8.443535 0.543701 1.166057 -0.737495 -0.004522 0.037705 -0.000234 0.037975 0.000159 -0.002884 -0.007805 -0.026744 0.000133 -0.014073 -0.002941 0.017014 1.714643 1.334111 -0.084520 -0.064026 2.284517 0.136649 1.525302 0.000054 22 H -5.105055 -0.807743 12.618182 0.093759 1.354823 0.98403129E+01 0.10021494E+03 1.919717 1.757675 -1.052811 2.370220 0.997486 3.472838 9.426661 0.510838 1.177333 -0.734856 0.021537 0.016835 0.040136 0.048561 0.010861 0.008145 0.009044 0.025186 0.013500 -0.020358 -0.001179 0.021538 2.003850 1.686675 0.125135 0.246249 1.710307 0.392389 2.614567 -0.000056 23 H 14.172946 0.671015 3.505137 0.113386 1.117682 0.80537082E+01 0.78243220E+02 1.693582 1.593816 -0.987749 2.404014 0.998389 3.366404 9.011271 0.533020 1.182801 -0.731844 -0.028561 -0.026621 -0.009139 0.040099 0.007090 0.012526 -0.001270 0.006564 -0.014213 -0.015000 -0.000726 0.015725 1.730989 1.864433 0.472996 0.111939 1.941185 -0.052528 1.387350 -0.000057 24 H -3.789247 -1.021580 10.707557 0.133242 1.112759 0.79544274E+01 0.76713959E+02 1.670980 1.572635 -0.983168 2.422206 0.998694 3.192863 8.398499 0.544706 1.165945 -0.737591 0.037343 0.008334 0.000093 0.038262 0.008476 0.006481 0.005251 0.020474 -0.000388 -0.013881 -0.003143 0.017025 1.708400 2.223191 0.231734 -0.148905 1.382235 0.014758 1.519775 -0.000013 25 H -1.893966 7.037300 4.785085 0.093432 1.356944 0.98594035E+01 0.10045383E+03 1.921298 1.759052 -1.055282 2.368657 0.997453 3.475768 9.435416 0.510802 1.176895 -0.734955 -0.047807 -0.007589 0.002419 0.048466 0.006910 -0.008245 -0.005495 0.033900 0.008251 -0.020373 -0.001109 0.021482 2.005470 2.788314 0.107488 0.192541 1.561271 0.011531 1.666826 -0.000048 26 H 4.749719 10.759061 10.013348 0.112992 1.119517 0.80701404E+01 0.78440397E+02 1.695123 1.595189 -0.988432 2.403320 0.998381 3.369593 9.021055 0.532933 1.182427 -0.731924 0.029546 -0.006170 -0.026254 0.040004 0.006459 -0.013004 0.001440 0.006666 -0.012043 -0.014998 -0.000709 0.015707 1.732595 1.734114 -0.086634 -0.489286 1.563638 0.233793 1.900035 -0.000069 27 H -0.671757 6.790398 6.753044 0.133283 1.112394 0.79521139E+01 0.76696141E+02 1.671386 1.572971 -0.984267 2.421735 0.998682 3.194623 8.406980 0.544283 1.166784 -0.737361 -0.016445 -0.010548 0.032941 0.038299 0.005366 -0.008770 -0.004436 0.021269 0.009709 -0.013920 -0.003090 0.017010 1.708916 1.570833 0.072000 -0.209886 1.351099 -0.185125 2.204815 -0.000016 28 H 12.385207 -1.035943 5.609458 0.092549 1.361089 0.98967900E+01 0.10092503E+03 1.924334 1.761667 -1.057326 2.366936 0.997407 3.484032 9.460502 0.510760 1.175938 -0.735142 0.017404 0.028990 0.034475 0.048289 -0.004679 0.007655 0.017013 -0.016474 -0.006754 -0.020435 -0.001113 0.021548 2.008905 1.919217 0.231346 0.479112 1.825478 0.415066 2.282020 0.000008 29 H -2.178627 14.262407 2.333659 0.112065 1.124571 0.81171722E+01 0.79024669E+02 1.700904 1.600312 -0.992178 2.400456 0.998344 3.381919 9.066003 0.531756 1.183139 -0.731699 0.014710 -0.024487 -0.027587 0.039712 0.003048 -0.006225 0.010936 -0.015679 -0.009350 -0.014967 -0.000784 0.015752 1.738736 1.699729 -0.201489 -0.409204 1.751291 0.351948 1.765188 -0.000035 30 H 10.487382 -0.311293 4.468972 0.132395 1.119418 0.80145903E+01 0.77446332E+02 1.677732 1.578572 -0.990192 2.417837 0.998638 3.205758 8.442996 0.543636 1.165947 -0.737530 -0.016513 0.033531 0.007003 0.038027 -0.004309 0.003043 0.012344 -0.015222 -0.009040 -0.013820 -0.003175 0.016995 1.715584 1.717541 -0.429240 0.021649 1.994390 0.141881 1.434822 0.000041 31 H -5.385905 9.506569 10.710656 0.092328 1.363715 0.99162010E+01 0.10116868E+03 1.927179 1.763750 -1.054782 2.368317 0.997451 3.481781 9.455351 0.510323 1.176413 -0.735096 0.008632 -0.047757 -0.002213 0.048581 -0.005212 0.002386 0.009474 -0.035033 0.006969 -0.020122 -0.001332 0.021454 2.011963 1.634388 -0.303789 0.053665 2.730402 -0.186665 1.671099 -0.000079 32 H 2.234400 -0.882065 5.482393 0.111441 1.127960 0.81483069E+01 0.79403620E+02 1.704300 1.603377 -0.993810 2.399468 0.998303 3.387214 9.084492 0.531249 1.183138 -0.731701 -0.015425 0.025722 0.026128 0.039777 0.003128 -0.005770 0.011865 -0.013299 -0.012217 -0.015219 -0.000562 0.015782 1.742275 1.646461 -0.121464 -0.386909 1.669442 0.385976 1.910923 0.000029 33 H -6.026112 10.576542 8.742697 0.132025 1.118511 0.80066606E+01 0.77347439E+02 1.676433 1.577503 -0.987534 2.418845 0.998650 3.205676 8.440452 0.543990 1.165522 -0.737627 -0.004522 -0.019064 -0.032549 0.037991 -0.002574 0.001315 0.009681 -0.023542 0.009781 -0.014082 -0.002953 0.017035 1.714133 1.333807 -0.013176 0.105170 1.596323 0.260281 2.212270 0.000065 34 H 7.547072 2.385209 9.886283 0.093817 1.359477 0.98806048E+01 0.10073188E+03 1.925015 1.762053 -1.052673 2.370300 0.997488 3.473628 9.434949 0.509844 1.178381 -0.734665 0.021548 0.026305 -0.034645 0.048544 0.001610 -0.013412 -0.012872 0.018446 -0.006522 -0.020303 -0.001146 0.021449 2.009638 1.691044 0.151306 -0.232523 2.054679 -0.590464 2.283191 -0.000061 35 H 7.846917 -6.246267 13.162082 0.113375 1.117899 0.80556061E+01 0.78265885E+02 1.693773 1.593984 -0.987735 2.404021 0.998391 3.366554 9.011772 0.533005 1.182771 -0.731852 -0.028559 0.005403 0.027620 0.040096 0.007304 -0.012397 0.002308 0.008331 -0.008918 -0.015007 -0.000709 0.015716 1.731189 1.864653 -0.139590 -0.465676 1.571480 0.266144 1.757436 -0.000061 36 H 8.862896 0.837489 11.026769 0.133240 1.110213 0.79331241E+01 0.76466061E+02 1.668961 1.570900 -0.983057 2.422250 0.998695 3.192948 8.399561 0.544750 1.166499 -0.737418 0.037343 -0.004087 -0.007263 0.038262 0.001369 -0.010567 -0.006967 0.017495 -0.009344 -0.013873 -0.003139 0.017012 1.706269 2.219987 -0.244357 -0.125939 1.470989 -0.066803 1.427831 -0.000017 37 H 4.432126 9.571843 7.008724 0.093451 1.360631 0.98908246E+01 0.10084864E+03 1.924774 1.761922 -1.055348 2.368629 0.997454 3.475965 9.437758 0.510383 1.176988 -0.734981 -0.047786 0.005903 0.005362 0.048447 -0.010580 -0.001847 -0.006357 0.013333 -0.053447 -0.020355 -0.001114 0.021470 2.009263 2.794420 0.113333 -0.189933 1.633168 -0.051661 1.600203 -0.000067 38 H 11.075732 12.238716 1.171478 0.112989 1.119633 0.80711445E+01 0.78452579E+02 1.695243 1.595291 -0.988554 2.403249 0.998381 3.369678 9.021415 0.532915 1.182432 -0.731924 0.029544 -0.019652 0.018470 0.040002 -0.014492 0.000912 0.000455 0.009939 -0.002251 -0.015002 -0.000707 0.015709 1.732721 1.734254 -0.380469 0.319711 1.613578 -0.262586 1.850330 -0.000057 39 H 5.654324 11.399589 6.238585 0.133293 1.110935 0.79396197E+01 0.76547386E+02 1.669948 1.571734 -0.984005 2.421857 0.998684 3.194207 8.404996 0.544485 1.166781 -0.737344 -0.016444 0.033805 -0.007327 0.038299 -0.010285 -0.000252 -0.004476 0.005820 -0.036693 -0.013917 -0.003106 0.017023 1.707399 1.569494 -0.217427 0.042519 2.149563 -0.276707 1.403139 -0.000013 40 H 6.059183 -3.570388 13.588215 0.092553 1.365569 0.99349223E+01 0.10140140E+03 1.928262 1.764915 -1.057115 2.367035 0.997410 3.484274 9.462213 0.510402 1.175749 -0.735244 0.017404 0.015383 -0.042337 0.048290 0.008961 0.000233 -0.003449 0.006983 0.063530 -0.020420 -0.001106 0.021526 2.013193 1.923251 0.300317 -0.441388 1.812033 -0.406591 2.304295 0.000016 41 H 4.147397 3.836244 1.977257 0.112067 1.124874 0.81198598E+01 0.79057241E+02 1.701222 1.600591 -0.992139 2.400483 0.998346 3.382031 9.066620 0.531703 1.183160 -0.731697 0.014717 -0.011643 0.034994 0.039708 -0.006915 0.000485 -0.000036 0.003173 0.047216 -0.014967 -0.000784 0.015751 1.739071 1.700072 -0.253719 0.379226 1.457163 -0.182034 2.059978 -0.000045 42 H 4.161358 -4.920404 13.530881 0.132370 1.118327 0.80054538E+01 0.77337903E+02 1.676658 1.577664 -0.990030 2.417874 0.998637 3.205902 8.442959 0.543783 1.165935 -0.737513 -0.016523 -0.010694 -0.032552 0.038040 0.004796 0.002217 -0.000903 0.004574 0.050306 -0.013823 -0.003166 0.016989 1.714436 1.716415 0.233122 0.360483 1.451006 0.171165 1.975887 0.000054 43 H 0.940118 13.468856 1.907526 0.092312 1.359198 0.98777744E+01 0.10068866E+03 1.923199 1.760459 -1.054991 2.368215 0.997447 3.481565 9.453639 0.510694 1.176587 -0.734997 0.008611 0.021955 0.042473 0.048581 0.004682 0.003345 0.001355 -0.016306 0.063202 -0.020138 -0.001339 0.021477 2.007620 1.631371 0.197670 0.235456 2.092861 0.550144 2.298628 -0.000084 44 H -4.091624 -3.757369 13.518484 0.111453 1.127627 0.81453631E+01 0.79367991E+02 1.703961 1.603080 -0.993773 2.399482 0.998303 3.387049 9.083737 0.531300 1.183127 -0.731700 -0.015427 0.009758 -0.035345 0.039781 -0.006562 0.000185 -0.000393 0.006541 0.047317 -0.015220 -0.000563 0.015782 1.741919 1.646139 -0.274245 0.298558 1.515994 -0.297439 2.063624 0.000035 45 H 0.299912 11.229567 1.964860 0.132039 1.119639 0.80160993E+01 0.77459230E+02 1.677512 1.578416 -0.987746 2.418775 0.998650 3.205597 8.440583 0.543857 1.165496 -0.737652 -0.004532 -0.018646 0.032773 0.037977 0.002423 0.001586 -0.001849 -0.009983 0.050436 -0.014079 -0.002962 0.017041 1.715287 1.334523 0.097765 -0.041210 1.834133 -0.397321 1.977205 0.000056 46 H 1.220981 -1.577174 8.487017 0.093801 1.355723 0.98486051E+01 0.10032974E+03 1.921469 1.759124 -1.052556 2.370353 0.997490 3.473387 9.432414 0.510272 1.178282 -0.734640 0.021543 -0.043179 -0.005459 0.048563 -0.012433 0.005326 0.003875 0.002846 -0.053378 -0.020320 -0.001142 0.021463 2.005768 1.688101 -0.276201 -0.014763 2.731360 0.195677 1.597843 -0.000044 47 H 1.520903 5.575545 14.324263 0.113374 1.117805 0.80547699E+01 0.78255545E+02 1.693653 1.593880 -0.987648 2.404068 0.998390 3.366497 9.011422 0.533034 1.182740 -0.731859 -0.028560 0.021221 -0.018489 0.040098 -0.014383 -0.000117 -0.001020 0.010554 -0.002264 -0.015000 -0.000712 0.015712 1.731063 1.864513 -0.333451 0.353689 1.480357 -0.213564 1.848319 -0.000069 48 H 2.536815 0.184384 9.257156 0.133236 1.111674 0.79456507E+01 0.76615339E+02 1.670418 1.572155 -0.983294 2.422142 0.998694 3.193367 8.401627 0.544537 1.166520 -0.737431 0.037339 -0.004250 0.007179 0.038259 -0.009827 0.004107 0.001733 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2.171165 0.998529 27.178107 70.817962 0.715374 0.357522 -1.142555 -0.023373 0.047797 -0.016799 0.055795 0.002513 0.002631 -0.022024 0.072474 0.063525 -0.053460 0.024684 0.028776 10.827891 17.733878 2.667720 2.902864 8.211515 1.045882 6.538281 -0.001581 240 O 4.185421 4.016162 12.044839 -0.513565 39.334653 0.54416347E+03 0.13114772E+05 9.224053 7.234244 0.264987 2.135144 0.998424 27.283053 71.696201 0.704671 0.360652 -1.138223 -0.023063 0.045086 -0.008685 0.051382 0.021471 -0.024197 0.023850 -0.010472 -0.072746 -0.051721 0.017062 0.034659 10.949180 11.027682 -3.425249 -5.029078 7.888108 2.880199 13.931749 -0.002233 241 O 7.638181 -1.369565 13.975609 -0.501913 38.114055 0.53398090E+03 0.12788198E+05 9.015444 7.135752 0.372169 2.170719 0.998522 27.175891 70.816918 0.715216 0.357590 -1.142483 0.052509 0.017077 0.002899 0.055292 0.029527 -0.007103 0.003286 -0.056602 0.071683 -0.053636 0.024671 0.028965 10.831312 7.595635 0.447474 -0.805851 12.171603 -6.661978 12.726698 -0.001545 242 O 8.717397 -4.126851 14.049988 -0.513161 39.317832 0.54389051E+03 0.13106637E+05 9.221949 7.232816 0.263754 2.134916 0.998417 27.276004 71.674980 0.704680 0.360690 -1.138185 0.049498 0.010974 -0.001681 0.050728 -0.036272 0.002029 -0.012277 0.029190 0.068961 -0.051699 0.017176 0.034523 10.945597 10.393888 -1.976884 -5.356628 9.301257 4.228127 13.141645 -0.002177 243 O 2.488745 15.691143 1.520132 -0.537509 39.402407 0.55522205E+03 0.13429958E+05 9.219725 7.279505 0.275229 2.132597 0.997926 27.651473 72.464391 0.707505 0.357905 -1.141997 0.008588 0.047677 0.003901 0.048601 0.046421 -0.018064 0.009380 0.008712 0.079530 -0.063935 0.024934 0.039002 11.103124 11.687059 1.824190 6.202979 8.569594 3.050885 13.052719 0.026417 244 O -0.470589 15.789553 1.445753 -0.553838 40.756735 0.56733196E+03 0.13818870E+05 9.444764 7.388026 0.226977 2.115469 0.998130 27.807986 73.506555 0.696979 0.360787 -1.137914 -0.019104 0.042788 0.008922 0.047701 -0.047486 0.027474 0.002233 0.020793 0.081894 -0.066273 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0.13104441E+05 9.220901 7.232051 0.263654 2.134886 0.998415 27.275293 71.669481 0.704768 0.360660 -1.138219 0.049500 -0.004032 0.010348 0.050730 0.016479 -0.032378 0.027456 0.003163 -0.009190 -0.051747 0.017214 0.034532 10.944233 10.392457 5.626725 0.966226 15.841222 -0.450818 6.599019 -0.002164 251 O -3.837273 8.730934 12.828924 -0.537497 39.404600 0.55524947E+03 0.13430868E+05 9.220349 7.279891 0.275195 2.132592 0.997928 27.651482 72.466495 0.707453 0.357926 -1.141974 0.008592 -0.027234 0.039339 0.048611 -0.007486 0.049297 0.014481 -0.032417 -0.043793 -0.063947 0.024790 0.039157 11.104111 11.688133 -6.284756 -1.521694 14.575337 0.415656 7.048863 0.026421 252 O -6.796606 8.746144 12.951340 -0.553855 40.760605 0.56739699E+03 0.13820965E+05 9.445710 7.388718 0.227157 2.115524 0.998132 27.808735 73.511882 0.696903 0.360813 -1.137884 -0.019110 -0.029113 0.032603 0.047705 0.000038 -0.054797 0.021207 -0.019529 -0.039046 -0.066194 0.013387 0.052808 11.239033 10.965867 6.128627 1.315854 15.678370 -0.024215 7.072863 0.031688 253 O 5.666958 3.395244 8.174003 -0.501918 38.120057 0.53406802E+03 0.12790783E+05 9.016376 7.136179 0.373085 2.171003 0.998524 27.176351 70.819069 0.715220 0.357574 -1.142498 -0.027973 0.045775 -0.013946 0.055429 0.013808 0.008014 -0.027480 0.061118 0.046361 -0.053152 0.024538 0.028613 10.834187 6.609012 0.124343 -3.109215 7.804324 -1.924641 18.089224 -0.001807 254 O 6.546303 4.850850 10.599087 -0.513439 39.380032 0.54467307E+03 0.13130694E+05 9.233377 7.238743 0.261988 2.134204 0.998405 27.288680 71.731067 0.704259 0.360763 -1.138086 -0.019658 0.045959 -0.009998 0.050977 0.011820 -0.035844 0.021485 -0.021824 -0.008754 -0.050814 0.016744 0.034070 10.965551 11.738213 6.112351 0.756228 14.550072 -0.751141 6.608368 -0.002659 255 O -3.141475 8.238785 2.666817 -0.502252 38.109260 0.53394917E+03 0.12787023E+05 9.013698 7.134797 0.374111 2.171243 0.998532 27.178214 70.817731 0.715389 0.357515 -1.142563 -0.023356 -0.009323 -0.049769 0.055762 -0.003473 -0.000813 -0.040393 0.040637 -0.031986 -0.053396 0.024675 0.028721 10.827981 17.733911 -3.848007 -0.859293 7.862568 1.247626 6.887463 -0.001547 256 O -2.140703 5.453763 2.544401 -0.513571 39.337999 0.54421242E+03 0.13116303E+05 9.224775 7.234726 0.264976 2.135143 0.998422 27.283408 71.699108 0.704622 0.360668 -1.138205 -0.023048 -0.015021 -0.043377 0.051365 0.010303 -0.030643 0.030000 0.000214 -0.040737 -0.051722 0.017085 0.034638 10.950096 11.028570 6.068357 0.451616 14.916430 -1.177372 6.905288 -0.002186 257 O 1.312105 3.841685 9.694136 -0.501885 38.113452 0.53398421E+03 0.12788302E+05 9.015352 7.135798 0.372082 2.170693 0.998521 27.175813 70.816869 0.715210 0.357592 -1.142481 0.052539 -0.006032 -0.016247 0.055324 -0.020918 -0.021946 -0.004790 -0.059390 0.063204 -0.053566 0.024573 0.028992 10.831005 7.595597 -0.921713 0.015349 18.356650 3.090504 6.540769 -0.001563 258 O 2.391354 5.284765 12.044839 -0.513131 39.314302 0.54384169E+03 0.13105086E+05 9.221166 7.232317 0.263682 2.134896 0.998417 27.275275 71.670610 0.704734 0.360673 -1.138205 0.049515 -0.006953 -0.008669 0.050746 0.019899 0.030518 -0.014966 -0.018223 -0.073381 -0.051733 0.017162 0.034571 10.944536 10.393050 -3.650153 4.389986 8.519030 -3.776530 13.921529 -0.002189 259 O 8.814758 2.417334 1.146685 -0.537504 39.404965 0.55526292E+03 0.13431250E+05 9.220336 7.279924 0.275445 2.132662 0.997930 27.651711 72.466816 0.707460 0.357920 -1.141980 0.008605 -0.020446 -0.043250 0.048608 -0.038873 -0.031091 -0.023660 -0.016239 0.004683 -0.063821 0.024804 0.039016 11.104028 11.688123 4.460312 -4.681767 9.290513 -3.466892 12.333448 0.026444 260 O 5.855423 2.303714 1.098648 -0.553844 40.760446 0.56739701E+03 0.13820938E+05 9.445655 7.388701 0.226992 2.115475 0.998130 27.808353 73.510331 0.696908 0.360811 -1.137888 -0.019103 -0.013662 -0.041506 0.047689 0.047542 0.027499 -0.023205 -0.015782 -0.027840 -0.066270 0.013437 0.052833 11.238905 10.965937 -4.203932 4.649481 9.203294 -3.714133 13.547483 0.031711 261 O -6.985147 0.170118 14.349056 -0.501958 38.118984 0.53404522E+03 0.12790032E+05 9.015968 7.135837 0.373235 2.171042 0.998525 27.176484 70.817611 0.715269 0.357555 -1.142519 -0.027971 -0.010808 0.046571 0.055390 -0.013764 0.008005 0.037064 0.044665 -0.002882 -0.053203 0.024649 0.028553 10.833663 6.608906 2.630667 1.662583 13.850660 5.415459 12.041422 -0.001805 262 O -6.105834 -2.657846 14.397093 -0.513451 39.379196 0.54465088E+03 0.13129981E+05 9.233075 7.238460 0.261947 2.134190 0.998403 27.288653 71.729714 0.704295 0.360749 -1.138100 -0.019655 -0.014327 0.044786 0.050964 0.025219 0.028205 -0.017276 -0.028844 -0.029802 -0.050827 0.016783 0.034044 10.965188 11.737968 -3.710845 4.915388 7.942893 -3.062883 13.214702 -0.002619 263 O 9.510691 11.463999 5.801605 -0.502263 38.109446 0.53394461E+03 0.12786904E+05 9.013776 7.134804 0.373974 2.171205 0.998530 27.178240 70.818111 0.715381 0.357519 -1.142558 -0.023361 0.047767 0.016795 0.055763 0.002523 -0.002541 0.022139 0.072487 0.063547 -0.053531 0.024785 0.028746 10.828159 17.734325 2.667953 -2.903053 8.211663 -1.045996 6.538489 -0.001564 264 O 10.511465 12.962503 3.450902 -0.513601 39.338236 0.54421431E+03 0.13116380E+05 9.224829 7.234750 0.265047 2.135159 0.998423 27.283862 71.700750 0.704618 0.360669 -1.138203 -0.023047 0.045079 0.008671 0.051365 0.021479 0.024296 -0.023691 -0.010444 -0.072736 -0.051692 0.017074 0.034619 10.950207 11.028856 -3.425534 5.029646 7.888670 -2.880303 13.933095 -0.002188 265 O -2.550642 7.214394 0.000000 -0.675111 50.294585 0.10101453E+04 0.28242834E+05 10.818308 9.772087 0.386461 2.082835 0.999077 33.023375 91.611068 0.617959 0.354505 -1.150176 -0.010705 0.030905 0.000013 0.032706 -0.005521 0.000048 0.000094 -0.012490 -0.015622 -0.005743 -0.005196 0.010939 12.250827 13.502295 1.761598 0.000024 9.142420 0.000095 14.107765 -0.212985 266 O 7.652010 0.000000 0.000000 -0.709930 52.131677 0.10592420E+04 0.29947958E+05 11.040799 9.982354 0.452967 2.091156 0.999221 33.756460 93.952864 0.614090 0.352778 -1.152390 0.076112 0.000006 0.000007 0.076112 0.000032 0.000080 0.000051 0.075317 -0.075075 -0.025165 -0.025007 0.050171 12.505485 8.694580 0.000056 0.000092 14.410901 0.000090 14.410975 -0.021460 267 O 3.775479 5.339312 9.247858 -0.675175 50.302187 0.10103711E+04 0.28250993E+05 10.819866 9.773531 0.385787 2.082605 0.999078 33.025472 91.622703 0.617874 0.354530 -1.150144 -0.010706 -0.015454 -0.026759 0.032703 0.002823 0.004880 0.006221 -0.001883 0.016238 -0.005795 -0.005358 0.011153 12.252472 13.504168 -0.880954 -1.525817 12.868132 -2.150385 10.385115 -0.212613 268 O -2.550642 -3.607138 6.247883 -0.675110 50.293713 0.10101237E+04 0.28242080E+05 10.818194 9.771994 0.386486 2.082843 0.999078 33.023066 91.609961 0.617961 0.354506 -1.150175 -0.010706 -0.015446 0.026775 0.032713 0.002805 -0.004760 -0.006049 -0.001869 0.016261 -0.005748 -0.005204 0.010952 12.250682 13.502132 -0.880764 1.525577 12.866242 2.150049 10.383673 -0.212960 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 10.138434 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= 410438 The rms potential error without charges in kcal/mol is= 8.78576 The rms potential error with partial charges in kcal/mol is= 3.84547 The RRMSE value at monopole order= 0.43769 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.83209 The RRMSE value at monopole order with cloud penetration is= 0.43617 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.55661 The RRMSE value at dipole order= 0.06335 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54020 The RRMSE value at dipole order with cloud penetration= 0.06149 ****************************************************** 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.