240 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.616700 0.000000 0.000000 }, { -7.785915 13.537387 0.000000 }, { -3.142634 -5.432796 15.494948 }] Co 5.399237 -2.441768 9.619419 0.851005 Co 7.925350 1.925224 13.623003 0.851137 Co -0.711086 10.546359 5.875529 0.851090 Co -3.237199 6.179367 1.871945 0.851084 H 5.925748 0.568275 10.132146 0.096515 H 4.845361 2.555768 10.189478 0.118711 H 1.534086 0.713635 8.983971 0.130042 H 2.718859 -1.239186 8.912694 0.091921 H 3.851092 4.400569 9.314013 0.106918 H 2.669317 6.358573 9.351201 0.108361 H -0.693948 4.329371 10.011286 0.113076 H 0.500740 2.361294 10.022132 0.112975 H 1.503002 8.008538 10.502476 0.126596 H 8.056938 -3.619837 10.528817 0.090116 H -2.773121 8.089062 8.994817 0.087559 H -1.629269 6.130291 8.917343 0.122609 H 10.300364 -1.895916 7.175710 0.124364 H 12.280802 -0.740019 7.346155 0.119618 H -4.885631 1.505187 10.259205 0.118086 H 8.770600 0.275823 10.170884 0.127701 H -1.548215 1.194939 6.236717 0.121521 H -1.829690 2.473958 4.349432 0.120896 H -3.672056 5.276968 6.501680 0.117133 H -3.459921 3.991465 8.376569 0.119641 H 5.578583 -0.031882 13.110276 0.096516 H 3.317077 -0.086236 13.052944 0.118711 H 3.263056 3.702573 14.258451 0.130042 H 5.546550 3.649154 14.329728 0.091921 H 1.222200 -0.144101 13.928409 0.106918 H -1.064292 -0.095865 13.891221 0.108361 H -0.982073 3.831279 13.231136 0.113076 H 1.319589 3.776871 13.220290 0.112975 H -3.076052 0.092547 12.739946 0.126597 H 10.271595 0.208728 12.713605 0.090116 H -5.277773 3.759172 14.247605 0.087560 H -3.009523 3.744192 14.325079 0.122609 H 13.038333 2.837319 0.571764 0.124364 H 13.023714 0.544282 0.401319 0.119618 H -0.623739 8.872887 12.983217 0.118086 H 7.250436 -2.352145 13.071538 0.127700 H 4.451748 11.567311 1.510757 0.121521 H 3.202692 11.173637 3.398042 0.120896 H -0.145642 11.373220 1.245794 0.117133 H -2.068171 6.397439 14.865853 0.119641 H -1.237597 7.536316 5.362802 0.096515 H -0.157210 5.548823 5.305470 0.118711 H 3.154065 7.390956 6.510977 0.130042 H 1.969292 9.343777 6.582254 0.091920 H 0.837059 3.704022 6.180935 0.106919 H 2.018834 1.746018 6.143747 0.108361 H 5.382099 3.775220 5.483662 0.113076 H 4.187411 5.743297 5.472816 0.112975 H 3.185149 0.096053 4.992472 0.126596 H -3.368787 11.724428 4.966131 0.090116 H 7.461272 0.015529 6.500131 0.087560 H 6.317420 1.974300 6.577605 0.122609 H -5.612213 10.000507 8.319238 0.124364 H -7.592651 8.844610 8.148793 0.119619 H 9.573782 6.599404 5.235743 0.118086 H -4.082449 7.828768 5.324064 0.127700 H 6.236366 6.909652 9.258231 0.121521 H 6.517841 5.630633 11.145516 0.120896 H 8.360207 2.827623 8.993268 0.117133 H 8.148072 4.113126 7.118379 0.119642 H -0.890432 8.136473 2.384672 0.096515 H 1.371074 8.190827 2.442004 0.118711 H 1.425095 4.402018 1.236497 0.130042 H -0.858399 4.455437 1.165220 0.091921 H 3.465951 8.248692 1.566539 0.106919 H 5.752443 8.200456 1.603727 0.108361 H 5.670224 4.273312 2.263812 0.113076 H 3.368562 4.327720 2.274658 0.112975 H 7.764203 8.012044 2.755002 0.126597 H -5.583444 7.895863 2.781343 0.090117 H 9.965924 4.345419 1.247343 0.087560 H 7.697674 4.360399 1.169869 0.122609 H -8.350182 5.267272 14.923184 0.124364 H -8.335563 7.560309 15.093629 0.119618 H 5.311890 -0.768296 2.511731 0.118086 H -2.562285 10.456736 2.423410 0.127701 H 0.236403 -3.462720 13.984191 0.121521 H 1.485459 -3.069046 12.096906 0.120897 H 4.833793 -3.268629 14.249154 0.117133 H 6.756322 1.707152 0.629095 0.119642 C 5.026189 0.592509 9.895074 0.091351 C 4.381777 1.792690 9.933811 -0.193574 C 3.042472 1.883911 9.599120 0.118322 C 2.433374 0.713770 9.219494 -0.194973 C 3.154730 -0.464082 9.188504 0.088487 C 2.297370 3.156778 9.645605 0.065004 C 2.933090 4.378880 9.456567 -0.131830 C 2.223368 5.552546 9.478260 -0.138095 C 0.857167 5.557316 9.685892 0.069665 C 0.225921 4.349968 9.876480 -0.126203 C 0.943815 3.166131 9.870282 -0.129429 C 0.095127 6.821961 9.701387 0.130028 C 0.630297 7.994964 10.181730 -0.188248 C -0.117326 9.144685 10.189478 0.093067 C -1.892947 8.077752 9.293870 0.097127 C -1.212903 6.891656 9.250484 -0.189999 C 8.047448 -1.700543 8.562508 0.579417 C 9.342590 -0.939407 8.670818 -0.021092 C 10.393189 -1.225738 7.814102 -0.087244 C 11.563114 -0.530965 7.902423 -0.108619 C 11.667808 0.489636 8.827472 -0.067120 C 10.644418 0.804646 9.654902 -0.110792 C 9.472472 0.078843 9.592922 -0.095098 C -2.515807 2.462759 7.491807 -0.077311 C -1.995410 2.008212 6.283201 -0.103087 C -2.156897 2.778694 5.164466 -0.099366 C -2.792162 3.994146 5.224896 0.006159 C -3.262913 4.444889 6.445898 -0.100413 C -3.131004 3.683208 7.563084 -0.103742 C -2.992373 4.809994 3.976004 0.548430 C 5.109089 0.735821 13.347348 0.091352 C 3.747429 0.696066 13.308611 -0.193574 C 3.000625 1.811567 13.643302 0.118322 C 3.711291 2.922956 14.022928 -0.194972 C 5.091958 2.884880 14.053918 0.088488 C 1.525755 1.822857 13.596817 0.065004 C 0.783319 0.662485 13.785855 -0.131830 C -0.587919 0.692563 13.764162 -0.138095 C -1.273192 1.874481 13.556530 0.069665 C -0.541314 3.023618 13.365942 -0.126203 C 0.842815 2.991527 13.372140 -0.129428 C -2.749378 1.904552 13.541035 0.130029 C -3.499384 0.855822 13.060692 -0.188248 C -4.868761 0.930692 13.052944 0.093068 C -4.829146 3.001829 13.948552 0.097129 C -3.461930 3.003674 13.991938 -0.190000 C 8.603118 -0.739935 14.679914 0.579421 C 8.589035 -2.242108 14.571604 -0.021093 C 9.361032 -3.010069 15.428320 -0.087245 C 9.342048 -4.370610 15.339999 -0.108619 C 8.509533 -4.970198 14.414950 -0.067119 C 7.726241 -4.240122 13.587520 -0.110791 C 7.771116 -2.862358 13.649500 -0.095096 C 2.870328 11.773983 0.255667 -0.077312 C 3.523805 11.549496 1.464273 -0.103087 C 2.775398 11.305347 2.583008 -0.099365 C 1.405059 11.250048 2.522578 0.006159 C 0.779632 11.433397 1.301576 -0.100413 C 1.505663 11.698798 0.184390 -0.103743 C 0.598022 11.016850 3.771470 0.548428 C -0.338038 7.512082 5.599874 0.091352 C 0.306374 6.311901 5.561137 -0.193575 C 1.645679 6.220680 5.895828 0.118320 C 2.254777 7.390821 6.275454 -0.194975 C 1.533421 8.568673 6.306444 0.088487 C 2.390781 4.947813 5.849343 0.065004 C 1.755061 3.725711 6.038381 -0.131830 C 2.464783 2.552045 6.016688 -0.138096 C 3.830984 2.547275 5.809056 0.069664 C 4.462230 3.754623 5.618468 -0.126204 C 3.744336 4.938460 5.624666 -0.129429 C 4.593024 1.282630 5.793561 0.130025 C 4.057854 0.109627 5.313218 -0.188250 C 4.805477 -1.040094 5.305470 0.093068 C 6.581098 0.026839 6.201078 0.097126 C 5.901054 1.212935 6.244464 -0.190003 C -3.359297 9.805134 6.932440 0.579419 C -4.654439 9.043998 6.824130 -0.021093 C -5.705038 9.330329 7.680846 -0.087247 C -6.874963 8.635556 7.592525 -0.108620 C -6.979657 7.614955 6.667476 -0.067119 C -5.956267 7.299945 5.840046 -0.110791 C -4.784321 8.025748 5.902026 -0.095093 C 7.203958 5.641832 8.003141 -0.077311 C 6.683561 6.096379 9.211747 -0.103086 C 6.845048 5.325897 10.330482 -0.099366 C 7.480313 4.110445 10.270052 0.006158 C 7.951064 3.659702 9.049050 -0.100414 C 7.819155 4.421383 7.931864 -0.103742 C 7.680524 3.294597 11.518944 0.548431 C -0.420938 7.368770 2.147600 0.091355 C 0.940722 7.408525 2.186337 -0.193573 C 1.687526 6.293024 1.851646 0.118321 C 0.976860 5.181635 1.472020 -0.194975 C -0.403807 5.219711 1.441030 0.088486 C 3.162396 6.281734 1.898131 0.065005 C 3.904832 7.442106 1.709093 -0.131829 C 5.276070 7.412028 1.730786 -0.138095 C 5.961343 6.230110 1.938418 0.069664 C 5.229465 5.080973 2.129006 -0.126204 C 3.845336 5.113064 2.122808 -0.129429 C 7.437529 6.200039 1.953913 0.130028 C 8.187535 7.248769 2.434256 -0.188248 C 9.556912 7.173899 2.442004 0.093070 C 9.517297 5.102762 1.546396 0.097126 C 8.150081 5.100917 1.503010 -0.190002 C -3.914967 8.844526 0.815034 0.579421 C -3.900884 10.346699 0.923344 -0.021092 C -4.672881 11.114660 0.066628 -0.087246 C -4.653897 12.475201 0.154949 -0.108621 C -3.821382 13.074789 1.079998 -0.067120 C -3.038090 12.344713 1.907428 -0.110790 C -3.082965 10.966949 1.845448 -0.095094 C 1.817823 -3.669392 15.239281 -0.077309 C 1.164346 -3.444905 14.030675 -0.103086 C 1.912753 -3.200756 12.911940 -0.099365 C 3.283092 -3.145457 12.972370 0.006156 C 3.908519 -3.328806 14.193372 -0.100413 C 3.182488 -3.594207 15.310558 -0.103741 C 4.090129 -2.912259 11.723478 0.548429 S -2.432959 1.422965 8.915328 0.971238 S 0.670348 6.787773 14.327094 0.971238 S 7.121110 6.681626 6.579620 0.971238 S 4.017803 1.316818 1.167854 0.971238 N 4.437349 -0.549629 9.533267 -0.232715 N -1.373039 9.214653 9.737025 -0.240161 N 5.805581 1.815688 13.709155 -0.232727 N -5.555465 1.984328 13.505397 -0.240171 N 0.250802 8.654220 5.961681 -0.232713 N 6.061190 -1.110062 5.757923 -0.240163 N -1.117430 6.288903 1.785793 -0.232717 N 10.243616 6.120263 1.989551 -0.240162 O 7.948155 -2.517968 7.630952 -0.569387 O 7.173221 -1.468374 9.430070 -0.532662 O -1.340859 0.534529 8.754646 -0.536678 O -2.481177 2.249414 10.074815 -0.521582 O -3.045571 4.227759 2.887174 -0.546849 O -3.107105 6.059242 4.053943 -0.537451 O 12.404836 5.186472 0.116522 -0.569399 O 7.966004 -0.097859 13.812352 -0.532680 O 1.984973 6.284025 14.487776 -0.536677 O -0.070102 6.417534 13.167607 -0.521581 O 1.076211 11.353246 4.860300 -0.546836 O -0.542095 10.493476 3.693531 -0.537457 O -3.260004 10.622559 7.863996 -0.569400 O -2.485070 9.572965 6.064878 -0.532648 O 6.029010 7.570062 6.740302 -0.536678 O 7.169328 5.855177 5.420133 -0.521581 O 7.733722 3.876832 12.607774 -0.546844 O 7.795256 2.045349 11.441005 -0.537470 O -7.716685 2.918119 15.378426 -0.569414 O -3.277853 8.202450 1.682596 -0.532660 O 2.703178 1.820566 1.007172 -0.536678 O 4.758253 1.687057 2.327341 -0.521580 O 3.611940 -3.248655 10.634648 -0.546833 O 5.230246 -2.388885 11.801417 -0.537451 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 5.399237 -2.441768 9.619419 0.851005 105.197702 0.20249811E+04 0.65007240E+05 17.954090 14.508397 0.935558 2.146425 0.994901 47.521870 125.724775 0.489459 0.389807 -1.163993 -0.001900 0.012526 -0.009485 0.015826 0.169537 0.046042 0.023183 0.323738 0.438794 -0.307557 0.101788 0.205769 22.506629 18.897360 -5.593617 -4.006547 25.141817 0.454100 23.480710 2.840034 2 Co 7.925350 1.925224 13.623003 0.851137 105.194949 0.20249149E+04 0.65004150E+05 17.953320 14.507803 0.935735 2.146505 0.994900 47.519338 125.714416 0.489490 0.389787 -1.164015 -0.011796 -0.004590 0.009478 0.015813 -0.054733 -0.002915 0.051496 -0.455765 0.438670 -0.307497 0.101724 0.205773 22.505636 28.423251 -0.114109 2.391009 15.613982 -3.246532 23.479676 2.840120 3 Co -0.711086 10.546359 5.875529 0.851090 105.195647 0.20249333E+04 0.65005091E+05 17.953619 14.508042 0.935657 2.146471 0.994900 47.520223 125.718349 0.489476 0.389797 -1.164005 0.001905 -0.012527 0.009480 0.015825 0.169516 0.046062 0.023159 0.323751 0.438740 -0.307537 0.101767 0.205770 22.506017 18.896863 -5.593436 -4.006440 25.141110 0.454069 23.480078 2.840087 4 Co -3.237199 6.179367 1.871945 0.851084 105.195723 0.20249349E+04 0.65005170E+05 17.953641 14.508057 0.935645 2.146467 0.994900 47.520359 125.718826 0.489475 0.389797 -1.164004 0.011798 0.004592 -0.009477 0.015815 -0.054722 -0.002912 0.051495 -0.455782 0.438682 -0.307505 0.101730 0.205775 22.506044 28.423791 -0.114120 2.391071 15.614238 -3.246615 23.480102 2.840088 5 H 5.925748 0.568275 10.132146 0.096515 1.007912 0.72010330E+01 0.69942976E+02 1.750186 1.635024 -1.246590 2.283442 0.994889 3.825074 11.208972 0.452973 1.392146 -0.683402 0.043673 -0.001998 0.013955 0.045892 -0.000787 0.007865 -0.002236 0.009351 -0.027637 -0.012378 0.000018 0.012360 1.814547 2.416561 -0.131245 0.223402 1.526495 0.034188 1.500586 0.000118 6 H 4.845361 2.555768 10.189478 0.118711 0.945392 0.70819768E+01 0.68412056E+02 1.670897 1.619836 -1.184459 2.320817 0.995104 3.692751 10.746267 0.456362 1.389373 -0.684627 0.015384 0.026029 0.011650 0.032402 -0.000303 0.006730 0.005391 -0.003488 -0.021997 -0.012260 0.003877 0.008383 1.675355 1.672089 0.240944 0.144853 1.931066 0.122920 1.422910 0.000200 7 H 1.534086 0.713635 8.983971 0.130042 0.965694 0.69533756E+01 0.66061020E+02 1.622471 1.549021 -1.080264 2.376346 0.997268 3.408104 9.455698 0.498203 1.294047 -0.705359 -0.034896 -0.001363 -0.007848 0.035793 0.002801 0.006841 0.004419 -0.001871 -0.031818 -0.013765 0.002721 0.011044 1.643023 2.117418 -0.165787 0.169802 1.461351 0.001142 1.350299 0.000256 8 H 2.718859 -1.239186 8.912694 0.091921 1.125720 0.79966526E+01 0.78315724E+02 1.769440 1.636469 -1.060373 2.369489 0.996867 3.543709 9.834312 0.497997 1.255852 -0.713921 -0.023897 -0.037115 -0.014404 0.046433 0.006620 0.008803 0.005534 0.008933 -0.045992 -0.018510 -0.000294 0.018805 1.838933 1.527201 0.251288 0.109159 2.476800 0.309439 1.512797 0.000088 9 H 3.851092 4.400569 9.314013 0.106918 0.977420 0.71500952E+01 0.68977356E+02 1.685596 1.608446 -1.035513 2.383288 0.996972 3.663250 10.524023 0.467928 1.356852 -0.691271 0.033187 0.001713 -0.007525 0.034073 -0.001118 -0.005648 -0.001638 0.000759 -0.042371 -0.015668 0.006620 0.009048 1.713205 2.293159 -0.111641 -0.124795 1.483528 -0.045133 1.362928 0.000007 10 H 2.669317 6.358573 9.351201 0.108361 1.086299 0.82401989E+01 0.81034945E+02 1.708764 1.651777 -0.920685 2.437942 0.998549 3.438515 9.457437 0.501620 1.241642 -0.718371 0.020406 0.029215 -0.005651 0.036081 0.005702 -0.005050 -0.000894 0.000406 -0.049534 -0.017496 0.002939 0.014557 1.706936 1.606261 0.154622 -0.098527 2.095350 -0.108756 1.419196 0.000034 11 H -0.693948 4.329371 10.011286 0.113076 1.073986 0.80858753E+01 0.80156015E+02 1.774559 1.696030 -1.111870 2.350529 0.996677 3.660245 10.536685 0.463154 1.334047 -0.696672 -0.034811 -0.001618 0.010008 0.036257 -0.004055 -0.007230 -0.001069 0.009960 -0.030109 -0.012789 -0.000500 0.013289 1.795618 2.292740 -0.006026 -0.075350 1.624053 -0.055546 1.470059 0.000016 12 H 0.500740 2.361294 10.022132 0.112975 1.030133 0.78056855E+01 0.77232238E+02 1.767795 1.698058 -1.254704 2.285497 0.993939 3.796148 11.167349 0.446882 1.385241 -0.685381 -0.018055 -0.031417 0.009971 0.037583 0.001938 -0.006488 -0.006370 -0.009001 -0.035389 -0.015517 0.002239 0.013278 1.783897 1.775913 0.244463 -0.091204 2.092591 -0.122758 1.483186 0.000014 13 H 1.503002 8.008538 10.502476 0.126596 1.088546 0.82826693E+01 0.81011391E+02 1.677880 1.632801 -0.859834 2.478125 0.999321 3.239148 8.692115 0.518803 1.207057 -0.728338 0.031750 0.000380 0.014004 0.034703 0.002599 0.010559 0.004779 0.005089 -0.037230 -0.017351 0.002571 0.014780 1.665460 1.940335 -0.126214 0.201526 1.548740 0.055314 1.507306 0.000258 14 H 8.056938 -3.619837 10.528817 0.090116 1.172421 0.86201911E+01 0.86265651E+02 1.841866 1.719629 -0.968285 2.413504 0.997285 3.617349 10.241841 0.475774 1.286424 -0.707637 0.021572 0.037167 0.018047 0.046609 0.005427 0.007894 0.010186 0.006255 -0.036109 -0.018059 0.000702 0.017357 1.918833 1.527036 0.249899 0.119266 2.490964 0.304097 1.738499 -0.000006 15 H -2.773121 8.089062 8.994817 0.087559 1.213876 0.90481949E+01 0.91417336E+02 1.865544 1.747564 -1.050469 2.373165 0.996384 3.632156 10.246621 0.478965 1.265714 -0.712342 -0.042749 -0.001283 -0.012296 0.044501 0.003862 0.005919 0.005902 0.005757 -0.043325 -0.016968 0.002692 0.014276 1.905637 2.465107 -0.179497 0.412715 1.612034 -0.028933 1.639769 0.000013 16 H -1.629269 6.130291 8.917343 0.122609 0.960887 0.69352250E+01 0.65861575E+02 1.616943 1.546886 -1.028726 2.395277 0.997656 3.435863 9.538345 0.498479 1.293861 -0.705212 -0.015128 -0.026078 -0.011014 0.032097 0.001017 0.007384 0.003874 0.004122 -0.034944 -0.014738 0.003672 0.011066 1.635499 1.471921 0.206814 0.173030 2.011222 0.250511 1.423354 0.000249 17 H 10.300364 -1.895916 7.175710 0.124364 1.043202 0.71098879E+01 0.67684746E+02 1.686253 1.546547 -1.063428 2.382846 0.997247 3.402707 9.341567 0.510016 1.261521 -0.712381 -0.003457 -0.025489 -0.030641 0.040007 -0.001006 -0.007417 0.012434 -0.000171 -0.003815 -0.014408 -0.000290 0.014698 1.770312 1.485808 0.221034 0.137062 2.010388 0.565753 1.814739 -0.000031 18 H 12.280802 -0.740019 7.346155 0.119618 1.140270 0.82602241E+01 0.80421231E+02 1.701309 1.605126 -0.879479 2.465784 0.998987 3.239753 8.563430 0.537860 1.169655 -0.736975 0.027797 -0.015275 -0.025558 0.040734 -0.000853 -0.010314 0.014639 0.004009 0.001318 -0.017873 -0.000337 0.018210 1.719891 2.040952 -0.000543 -0.392654 1.487982 0.110310 1.630739 0.000064 19 H -4.885631 1.505187 10.259205 0.118086 1.103074 0.81769742E+01 0.81234115E+02 1.800150 1.699756 -1.241763 2.291895 0.995360 3.670461 10.555270 0.465317 1.324988 -0.698309 -0.001863 0.030644 0.026477 0.040541 0.000130 -0.005873 0.014996 -0.013394 -0.008214 -0.015653 -0.003402 0.019055 1.844837 1.641384 0.182851 0.098513 1.886171 0.466563 2.006955 -0.000028 20 H 8.770600 0.275823 10.170884 0.127701 0.969704 0.67677473E+01 0.64447259E+02 1.676277 1.563259 -1.269025 2.282389 0.995653 3.629595 10.385857 0.475004 1.354094 -0.691093 -0.029265 0.006510 0.027433 0.040638 0.002732 -0.008300 0.003007 0.013625 0.016606 -0.011614 -0.001516 0.013130 1.733720 1.952350 -0.083948 -0.371570 1.500133 0.206041 1.748676 0.000095 21 H -1.548215 1.194939 6.236717 0.121521 1.093644 0.79472987E+01 0.76439738E+02 1.637761 1.562180 -0.884285 2.462847 0.999349 3.169960 8.260420 0.553009 1.151527 -0.741711 0.022046 -0.033660 -0.007560 0.040941 -0.012201 -0.007402 0.005140 -0.012587 0.001167 -0.014950 -0.002633 0.017583 1.643693 1.552223 -0.292781 -0.010550 1.969928 -0.076935 1.408927 0.000022 22 H -1.829690 2.473958 4.349432 0.120896 1.064686 0.76839703E+01 0.73293423E+02 1.606266 1.533312 -0.897502 2.456404 0.999131 3.160027 8.202638 0.559655 1.147378 -0.742316 0.013127 -0.014879 -0.033437 0.038881 -0.010488 -0.008956 0.004844 -0.013555 0.015628 -0.016699 -0.000066 0.016765 1.614932 1.399522 -0.077919 -0.202384 1.407198 0.132822 2.038077 0.000172 23 H -3.672056 5.276968 6.501680 0.117133 0.950647 0.67737236E+01 0.63977357E+02 1.607723 1.530297 -1.007687 2.402113 0.998007 3.434484 9.521785 0.500209 1.296449 -0.704559 -0.014933 0.032909 0.003694 0.036327 -0.008061 -0.002801 0.003323 -0.012840 0.020340 -0.013754 0.002674 0.011081 1.618372 1.481439 -0.341001 0.002502 1.987532 -0.053168 1.386146 0.000153 24 H -3.459921 3.991465 8.376569 0.119641 1.084585 0.80802387E+01 0.78774263E+02 1.688334 1.622355 -0.867329 2.469999 0.999335 3.297469 8.919059 0.514336 1.221515 -0.724051 -0.015358 0.018291 0.032648 0.040452 -0.009685 -0.009053 0.006946 -0.014056 0.016479 -0.016099 -0.002033 0.018132 1.692456 1.498143 -0.032596 -0.232177 1.479514 0.107866 2.099711 0.000025 25 H 5.578583 -0.031882 13.110276 0.096516 1.007916 0.72010734E+01 0.69943502E+02 1.750194 1.635031 -1.246610 2.283433 0.994889 3.825092 11.209054 0.452971 1.392150 -0.683402 0.023507 -0.036862 -0.013955 0.045893 -0.004438 -0.005859 0.005703 -0.003341 -0.027637 -0.012378 0.000017 0.012360 1.814556 1.861187 -0.450672 -0.081745 2.081888 0.210703 1.500592 0.000118 26 H 3.317077 -0.086236 13.052944 0.118711 0.945393 0.70819867E+01 0.68412181E+02 1.670899 1.619838 -1.184462 2.320815 0.995104 3.692753 10.746278 0.456361 1.389374 -0.684627 -0.014893 -0.026313 -0.011650 0.032402 0.001355 0.001318 0.008522 0.002278 -0.021997 -0.012260 0.003877 0.008383 1.675357 1.658434 0.233089 0.034335 1.944726 0.186849 1.422912 0.000200 27 H 3.263056 3.702573 14.258451 0.130042 0.965692 0.69533614E+01 0.66060847E+02 1.622469 1.549019 -1.080264 2.376346 0.997269 3.408101 9.455685 0.498204 1.294046 -0.705359 -0.016216 0.030929 0.007848 0.035793 0.002217 0.000420 0.008134 -0.003902 -0.031818 -0.013765 0.002721 0.011044 1.643021 1.767725 -0.366909 -0.083667 1.811039 0.147763 1.350298 0.000256 28 H 5.546550 3.649154 14.329728 0.091921 1.125715 0.79966128E+01 0.78315256E+02 1.769437 1.636466 -1.060365 2.369493 0.996867 3.543703 9.834298 0.497997 1.255854 -0.713920 0.020259 0.039220 0.014404 0.046434 -0.000532 0.000409 0.010390 -0.015936 -0.045991 -0.018510 -0.000295 0.018805 1.838930 2.023555 0.536762 0.213816 1.980439 0.248899 1.512795 0.000088 29 H 1.222200 -0.144101 13.928409 0.106918 0.977421 0.71500981E+01 0.68977390E+02 1.685596 1.608446 -1.035513 2.383288 0.996972 3.663251 10.524025 0.467928 1.356852 -0.691271 0.015061 -0.029623 0.007525 0.034073 -0.000890 0.001396 -0.005712 0.001551 -0.042371 -0.015668 0.006620 0.009048 1.713205 1.781274 -0.406048 0.023094 1.995414 -0.130681 1.362928 0.000007 30 H -1.064292 -0.095865 13.891221 0.108361 1.086298 0.82401955E+01 0.81034902E+02 1.708763 1.651777 -0.920684 2.437942 0.998549 3.438514 9.457433 0.501620 1.241642 -0.718371 -0.015151 -0.032254 0.005651 0.036081 0.002692 0.001743 -0.004823 -0.010061 -0.049534 -0.017496 0.002939 0.014557 1.706935 1.840129 0.289129 -0.045153 1.861480 -0.139630 1.419196 0.000034 31 H -0.982073 3.831279 13.231136 0.113076 1.073985 0.80858649E+01 0.80155889E+02 1.774558 1.696029 -1.111868 2.350530 0.996677 3.660241 10.536673 0.463154 1.334048 -0.696672 -0.015953 0.030983 -0.010009 0.036257 -0.006344 0.002677 -0.006800 0.002001 -0.030109 -0.012789 -0.000500 0.013289 1.795617 1.795473 -0.292024 -0.010583 2.121318 -0.093010 1.470059 0.000016 32 H 1.319589 3.776871 13.220290 0.112975 1.030132 0.78056763E+01 0.77232125E+02 1.767794 1.698058 -1.254703 2.285497 0.993939 3.796145 11.167339 0.446882 1.385242 -0.685381 0.018233 0.031315 -0.009971 0.037583 0.004865 -0.002287 -0.008800 0.001176 -0.035389 -0.015517 0.002239 0.013278 1.783896 1.802569 0.259795 -0.060942 2.065933 -0.140264 1.483186 0.000014 33 H -3.076052 0.092547 12.739946 0.126597 1.088542 0.82826309E+01 0.81010916E+02 1.677875 1.632797 -0.859831 2.478127 0.999321 3.239141 8.692089 0.518804 1.207056 -0.728338 0.015500 -0.027712 -0.014004 0.034703 -0.000893 -0.001122 0.011536 -0.007051 -0.037230 -0.017351 0.002571 0.014780 1.665456 1.755166 -0.232708 -0.052525 1.733899 0.202270 1.507302 0.000258 34 H 10.271595 0.208728 12.713605 0.090116 1.172413 0.86201218E+01 0.86264792E+02 1.841860 1.719624 -0.968274 2.413510 0.997286 3.617335 10.241795 0.475775 1.286426 -0.707637 -0.021463 -0.037230 -0.018047 0.046609 0.000026 0.004894 0.011921 -0.012527 -0.036110 -0.018059 0.000702 0.017357 1.918826 2.035354 0.542256 0.204145 1.982632 0.254996 1.738493 -0.000006 35 H -5.277773 3.759172 14.247605 0.087560 1.213875 0.90481896E+01 0.91417281E+02 1.865544 1.747564 -1.050475 2.373163 0.996384 3.632155 10.246622 0.478965 1.265715 -0.712341 -0.020201 0.037698 0.012296 0.044502 -0.000546 0.002165 0.008073 -0.009571 -0.043325 -0.016968 0.002692 0.014276 1.905637 1.979230 -0.458946 -0.230846 2.097912 0.343338 1.639769 0.000013 36 H -3.009523 3.744192 14.325079 0.122609 0.960884 0.69352028E+01 0.65861311E+02 1.616940 1.546884 -1.028724 2.395279 0.997656 3.435856 9.538322 0.498479 1.293862 -0.705212 0.015063 0.026115 0.011014 0.032097 -0.001270 -0.000324 0.008332 -0.003832 -0.034943 -0.014738 0.003672 0.011066 1.635496 1.698405 0.337075 0.130890 1.784732 0.274886 1.423352 0.000249 37 H 13.038333 2.837319 0.571764 0.124364 1.043196 0.71098435E+01 0.67684201E+02 1.686246 1.546541 -1.063417 2.382851 0.997247 3.402695 9.341518 0.510017 1.261520 -0.712381 0.020372 0.015705 0.030641 0.040007 -0.000432 0.014476 -0.000230 0.001824 -0.003815 -0.014408 -0.000290 0.014698 1.770304 1.688935 0.337863 0.422088 1.807246 0.400873 1.814731 -0.000031 38 H 13.023714 0.544282 0.401319 0.119618 1.140271 0.82602288E+01 0.80421288E+02 1.701310 1.605127 -0.879480 2.465783 0.998987 3.239753 8.563431 0.537860 1.169655 -0.736975 0.027100 -0.016481 0.025558 0.040734 -0.002162 0.017832 -0.001642 -0.000541 0.001318 -0.017873 -0.000337 0.018210 1.719892 1.625902 -0.239257 0.291385 1.903035 -0.285377 1.630740 0.000064 39 H -0.623739 8.872887 12.983217 0.118086 1.103076 0.81769959E+01 0.81234386E+02 1.800152 1.699758 -1.241769 2.291892 0.995360 3.670465 10.555286 0.465316 1.324988 -0.698309 -0.027493 -0.013663 -0.026477 0.040541 0.005854 0.015927 0.002386 0.006511 -0.008215 -0.015653 -0.003402 0.019055 1.844840 1.667278 0.197743 0.355327 1.860282 0.318009 2.006958 -0.000028 40 H 7.250436 -2.352145 13.071538 0.127700 0.969706 0.67677581E+01 0.64447386E+02 1.676278 1.563260 -1.269025 2.282388 0.995653 3.629598 10.385867 0.475004 1.354094 -0.691093 -0.020233 0.022123 -0.027433 0.040637 -0.004514 0.006745 -0.005696 -0.011576 0.016606 -0.011614 -0.001516 0.013130 1.733721 1.685101 -0.237655 0.363859 1.767385 -0.219372 1.748678 0.000095 41 H 4.451748 11.567311 1.510757 0.121521 1.093643 0.79472885E+01 0.76439612E+02 1.637759 1.562179 -0.884285 2.462848 0.999349 3.169959 8.260415 0.553010 1.151526 -0.741712 0.040169 -0.002329 0.007561 0.040941 -0.000696 0.008146 -0.003854 0.027422 0.001167 -0.014950 -0.002634 0.017583 1.643691 2.119168 0.033293 -0.061432 1.402980 -0.047502 1.408926 0.000022 42 H 3.202692 11.173637 3.398042 0.120896 1.064689 0.76840038E+01 0.73293831E+02 1.606270 1.533316 -0.897510 2.456400 0.999131 3.160033 8.202662 0.559654 1.147379 -0.742316 0.019442 -0.003961 0.033437 0.038881 0.000584 0.008664 -0.005349 0.024948 0.015627 -0.016699 -0.000066 0.016765 1.614936 1.472644 -0.035865 0.216039 1.334083 -0.109217 2.038083 0.000172 43 H -0.145642 11.373220 1.245794 0.117133 0.950647 0.67737172E+01 0.63977275E+02 1.607722 1.530296 -1.007687 2.402114 0.998007 3.434482 9.521775 0.500210 1.296448 -0.704559 -0.035972 -0.003463 -0.003693 0.036327 0.001496 0.004277 -0.000771 0.020391 0.020340 -0.013754 0.002674 0.011080 1.618371 2.156481 0.047245 -0.047336 1.312486 -0.024339 1.386145 0.000153 44 H -2.068171 6.397439 14.865853 0.119641 1.084584 0.80802290E+01 0.78774140E+02 1.688332 1.622354 -0.867328 2.470000 0.999335 3.297467 8.919050 0.514336 1.221515 -0.724052 -0.023513 0.004194 -0.032648 0.040452 0.001204 0.010535 -0.004385 0.023812 0.016479 -0.016099 -0.002034 0.018132 1.692454 1.512318 -0.024443 0.209258 1.465336 -0.147485 2.099708 0.000025 45 H -1.237597 7.536316 5.362802 0.096515 1.007922 0.72011224E+01 0.69944087E+02 1.750199 1.635036 -1.246611 2.283431 0.994889 3.825102 11.209087 0.452970 1.392148 -0.683402 -0.043673 0.001999 -0.013955 0.045892 -0.000788 0.007865 -0.002236 0.009352 -0.027637 -0.012378 0.000018 0.012360 1.814561 2.416582 -0.131247 0.223404 1.526506 0.034188 1.500596 0.000118 46 H -0.157210 5.548823 5.305470 0.118711 0.945393 0.70819867E+01 0.68412180E+02 1.670899 1.619837 -1.184461 2.320816 0.995104 3.692754 10.746280 0.456361 1.389373 -0.684627 -0.015385 -0.026029 -0.011650 0.032402 -0.000303 0.006730 0.005391 -0.003488 -0.021997 -0.012260 0.003877 0.008383 1.675357 1.672091 0.240944 0.144853 1.931068 0.122920 1.422912 0.000200 47 H 3.154065 7.390956 6.510977 0.130042 0.965693 0.69533737E+01 0.66060992E+02 1.622470 1.549020 -1.080263 2.376346 0.997269 3.408104 9.455695 0.498204 1.294046 -0.705359 0.034896 0.001363 0.007848 0.035793 0.002801 0.006841 0.004419 -0.001871 -0.031818 -0.013765 0.002721 0.011044 1.643022 2.117416 -0.165787 0.169802 1.461350 0.001142 1.350299 0.000256 48 H 1.969292 9.343777 6.582254 0.091920 1.125725 0.79966955E+01 0.78316264E+02 1.769446 1.636474 -1.060381 2.369484 0.996867 3.543720 9.834356 0.497996 1.255853 -0.713920 0.023897 0.037115 0.014404 0.046433 0.006620 0.008803 0.005534 0.008933 -0.045993 -0.018511 -0.000294 0.018805 1.838940 1.527206 0.251289 0.109159 2.476810 0.309441 1.512802 0.000088 49 H 0.837059 3.704022 6.180935 0.106919 0.977420 0.71500898E+01 0.68977288E+02 1.685595 1.608445 -1.035512 2.383288 0.996972 3.663248 10.524014 0.467928 1.356851 -0.691271 -0.033187 -0.001713 0.007525 0.034073 -0.001118 -0.005648 -0.001638 0.000759 -0.042371 -0.015668 0.006620 0.009048 1.713204 2.293157 -0.111641 -0.124795 1.483527 -0.045133 1.362927 0.000007 50 H 2.018834 1.746018 6.143747 0.108361 1.086297 0.82401852E+01 0.81034779E+02 1.708763 1.651776 -0.920683 2.437943 0.998549 3.438512 9.457428 0.501620 1.241643 -0.718371 -0.020406 -0.029215 0.005651 0.036081 0.005702 -0.005050 -0.000894 0.000406 -0.049534 -0.017496 0.002939 0.014557 1.706934 1.606260 0.154621 -0.098527 2.095348 -0.108756 1.419196 0.000034 51 H 5.382099 3.775220 5.483662 0.113076 1.073984 0.80858617E+01 0.80155852E+02 1.774558 1.696029 -1.111870 2.350529 0.996677 3.660242 10.536677 0.463154 1.334048 -0.696672 0.034811 0.001618 -0.010009 0.036257 -0.004055 -0.007230 -0.001069 0.009960 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-4.082449 7.828768 5.324064 0.127700 0.969713 0.67678202E+01 0.64448136E+02 1.676287 1.563267 -1.269042 2.282380 0.995653 3.629615 10.385934 0.475002 1.354094 -0.691093 0.029265 -0.006510 -0.027433 0.040637 0.002732 -0.008300 0.003007 0.013625 0.016606 -0.011614 -0.001516 0.013130 1.733730 1.952363 -0.083949 -0.371573 1.500141 0.206043 1.748687 0.000095 61 H 6.236366 6.909652 9.258231 0.121521 1.093644 0.79473008E+01 0.76439756E+02 1.637760 1.562180 -0.884286 2.462847 0.999349 3.169961 8.260420 0.553010 1.151526 -0.741712 -0.022046 0.033660 0.007560 0.040941 -0.012201 -0.007402 0.005140 -0.012587 0.001167 -0.014950 -0.002634 0.017583 1.643692 1.552223 -0.292781 -0.010550 1.969927 -0.076935 1.408927 0.000022 62 H 6.517841 5.630633 11.145516 0.120896 1.064688 0.76839939E+01 0.73293713E+02 1.606269 1.533315 -0.897506 2.456402 0.999131 3.160031 8.202655 0.559654 1.147379 -0.742316 -0.013127 0.014879 0.033437 0.038881 -0.010488 -0.008956 0.004844 -0.013555 0.015628 -0.016699 -0.000066 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0.113076 1.073985 0.80858642E+01 0.80155878E+02 1.774558 1.696029 -1.111869 2.350530 0.996677 3.660241 10.536672 0.463154 1.334048 -0.696672 0.015953 -0.030983 0.010009 0.036257 -0.006344 0.002677 -0.006800 0.002001 -0.030109 -0.012789 -0.000501 0.013289 1.795616 1.795473 -0.292024 -0.010583 2.121317 -0.093010 1.470059 0.000016 72 H 3.368562 4.327720 2.274658 0.112975 1.030130 0.78056644E+01 0.77231978E+02 1.767793 1.698057 -1.254702 2.285498 0.993939 3.796142 11.167328 0.446882 1.385242 -0.685381 -0.018233 -0.031315 0.009971 0.037583 0.004865 -0.002287 -0.008800 0.001176 -0.035389 -0.015517 0.002239 0.013278 1.783895 1.802568 0.259794 -0.060942 2.065932 -0.140263 1.483185 0.000014 73 H 7.764203 8.012044 2.755002 0.126597 1.088543 0.82826390E+01 0.81011016E+02 1.677876 1.632798 -0.859833 2.478127 0.999321 3.239142 8.692093 0.518804 1.207056 -0.728338 -0.015500 0.027712 0.014004 0.034703 -0.000893 -0.001122 0.011536 -0.007051 -0.037230 -0.017351 0.002571 0.014780 1.665456 1.755167 -0.232708 -0.052525 1.733900 0.202270 1.507303 0.000258 74 H -5.583444 7.895863 2.781343 0.090117 1.172416 0.86201463E+01 0.86265101E+02 1.841862 1.719626 -0.968278 2.413508 0.997286 3.617339 10.241811 0.475774 1.286425 -0.707637 0.021463 0.037229 0.018047 0.046609 0.000025 0.004894 0.011921 -0.012527 -0.036109 -0.018059 0.000702 0.017357 1.918829 2.035357 0.542257 0.204146 1.982635 0.254997 1.738496 -0.000006 75 H 9.965924 4.345419 1.247343 0.087560 1.213870 0.90481428E+01 0.91416680E+02 1.865539 1.747559 -1.050468 2.373167 0.996384 3.632146 10.246586 0.478966 1.265714 -0.712341 0.020201 -0.037697 -0.012296 0.044501 -0.000546 0.002165 0.008073 -0.009570 -0.043325 -0.016968 0.002692 0.014276 1.905631 1.979224 -0.458944 -0.230845 2.097906 0.343337 1.639765 0.000013 76 H 7.697674 4.360399 1.169869 0.122609 0.960884 0.69352026E+01 0.65861306E+02 1.616940 1.546884 -1.028724 2.395279 0.997656 3.435856 9.538320 0.498479 1.293861 -0.705212 -0.015063 -0.026115 -0.011014 0.032097 -0.001270 -0.000324 0.008332 -0.003832 -0.034943 -0.014738 0.003672 0.011066 1.635496 1.698405 0.337075 0.130890 1.784731 0.274886 1.423352 0.000249 77 H -8.350182 5.267272 14.923184 0.124364 1.043196 0.71098449E+01 0.67684229E+02 1.686248 1.546542 -1.063418 2.382851 0.997247 3.402696 9.341527 0.510016 1.261521 -0.712381 -0.020372 -0.015705 -0.030641 0.040007 -0.000432 0.014476 -0.000230 0.001824 -0.003815 -0.014408 -0.000290 0.014698 1.770305 1.688936 0.337863 0.422088 1.807248 0.400874 1.814733 -0.000031 78 H -8.335563 7.560309 15.093629 0.119618 1.140269 0.82602138E+01 0.80421104E+02 1.701308 1.605125 -0.879478 2.465784 0.998987 3.239751 8.563423 0.537860 1.169655 -0.736975 -0.027100 0.016481 -0.025558 0.040734 -0.002162 0.017832 -0.001642 -0.000541 0.001318 -0.017873 -0.000337 0.018210 1.719890 1.625900 -0.239257 0.291385 1.903033 -0.285377 1.630738 0.000064 79 H 5.311890 -0.768296 2.511731 0.118086 1.103075 0.81769854E+01 0.81234260E+02 1.800152 1.699758 -1.241768 2.291893 0.995360 3.670463 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-0.147485 2.099708 0.000025 85 C 5.026189 0.592509 9.895074 0.091351 26.385796 0.34985427E+03 0.78640440E+04 7.967016 6.429127 -0.113818 1.979423 0.999049 26.763467 77.586544 0.615034 0.443045 -1.038005 -0.041129 -0.034771 -0.008919 0.054591 0.011565 0.000093 -0.009706 0.041742 0.091092 -0.040301 0.008449 0.031852 9.020255 9.564977 -2.181806 0.972457 12.170202 1.151141 5.325587 -0.006123 86 C 4.381777 1.792690 9.933811 -0.193574 32.287244 0.46343405E+03 0.11121848E+05 8.940270 7.270984 0.017377 1.981039 0.998626 30.241918 89.171378 0.596606 0.427789 -1.052201 -0.004331 -0.006466 0.004459 0.008970 0.017895 0.003675 0.005622 -0.027567 0.032504 -0.028023 0.006635 0.021388 10.171126 12.129158 -3.871481 1.482326 12.637895 0.277226 5.746324 0.002050 87 C 3.042472 1.883911 9.599120 0.118322 32.964508 0.40401061E+03 0.93228342E+04 9.172882 6.835637 -0.108616 1.983568 0.999455 26.248554 74.684517 0.612004 0.433707 -1.053761 0.002530 -0.003871 0.001720 0.004934 0.003459 -0.013228 -0.008997 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35.503878 0.41140678E+03 0.95236110E+04 9.588534 6.858266 -0.078023 1.994083 0.999400 26.486295 75.143513 0.617145 0.428735 -1.058251 0.005823 -0.005204 0.010140 0.012799 -0.014525 0.005505 0.006675 -0.008074 -0.019135 -0.018031 -0.000409 0.018440 12.235582 11.971033 -5.706872 -1.119784 19.198980 -0.262025 5.536732 -0.001531 94 C 0.225921 4.349968 9.876480 -0.126203 32.292114 0.44024162E+03 0.10447284E+05 8.995482 7.115931 -0.022555 1.972719 0.998817 29.714578 87.584170 0.598398 0.431324 -1.048354 0.025373 -0.021287 0.018684 0.038026 -0.004816 -0.007865 0.002087 0.042305 0.044879 -0.029207 0.006548 0.022659 10.307377 10.090802 -2.453600 -0.565948 15.512089 -0.921382 5.319239 -0.001233 95 C 0.943815 3.166131 9.870282 -0.129429 32.904164 0.45323725E+03 0.10851173E+05 9.159538 7.258627 -0.150929 1.929280 0.998431 30.123658 89.640639 0.586868 0.435928 -1.043939 -0.008529 0.031723 0.009482 0.034191 0.015678 -0.002973 0.005483 -0.035963 0.025135 -0.028650 0.007611 0.021039 10.544302 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0.011933 0.058854 8.840699 6.567158 -0.757910 0.475028 10.506799 -0.729984 9.448140 0.041492 235 O -7.716685 2.918119 15.378426 -0.569414 48.043612 0.68769745E+03 0.17682777E+05 10.710311 8.316734 -0.262292 1.945401 0.995556 29.413950 81.480213 0.631558 0.377172 -1.118561 0.002978 0.015741 0.019832 0.025494 0.020827 -0.005267 0.020322 0.090205 0.101697 -0.070831 0.032622 0.038209 12.988089 11.239019 3.291462 5.239194 10.566844 5.006943 17.158406 0.041675 236 O -3.277853 8.202450 1.682596 -0.532660 40.300833 0.59178274E+03 0.14604111E+05 9.449502 7.632490 0.041217 2.070283 0.995410 27.737400 74.411843 0.672344 0.369149 -1.128563 -0.006324 0.000601 -0.010407 0.012192 -0.018522 -0.003911 -0.041779 0.041190 0.038181 -0.057769 0.016778 0.040990 10.877650 9.614545 -2.226945 3.042781 12.622280 -4.023541 10.396126 0.045483 237 O 2.703178 1.820566 1.007172 -0.536678 25.614042 0.42012449E+03 0.94685569E+04 6.799601 6.302865 0.680355 2.277288 0.999287 26.345514 66.428952 0.766427 0.354592 -1.145789 -0.026059 0.018970 0.005153 0.032641 -0.042210 0.015252 0.012436 0.062483 -0.076558 -0.052139 -0.013862 0.066001 7.027288 8.313821 -2.323916 -0.524166 7.667310 0.267922 5.100733 -0.000041 238 O 4.758253 1.687057 2.327341 -0.521580 28.320368 0.48155773E+03 0.11229814E+05 7.399094 6.859960 0.616147 2.275547 0.996753 26.269547 67.377554 0.716730 0.366460 -1.136396 0.007109 0.017945 0.034775 0.039773 0.003997 0.041064 0.030145 0.001706 0.067102 -0.045407 -0.015250 0.060658 7.749197 4.968317 0.473603 0.722420 7.875487 1.452138 10.403786 -0.000060 239 O 3.611940 -3.248655 10.634648 -0.546833 34.071124 0.52076138E+03 0.12439062E+05 8.373779 7.082158 0.290932 2.134335 0.997587 27.806505 73.234543 0.709959 0.361180 -1.135477 0.018883 0.008895 0.011131 0.023656 -0.037142 0.025627 0.012641 -0.062034 0.124349 -0.076061 0.027650 0.048412 9.443790 6.574694 0.467060 -0.107574 6.431222 1.607382 15.325453 0.036017 240 O 5.230246 -2.388885 11.801417 -0.537451 33.953148 0.56292567E+03 0.13634794E+05 8.232096 7.316994 0.596784 2.256381 0.995517 27.047155 70.446846 0.709027 0.356653 -1.145387 -0.004535 -0.007096 -0.002862 0.008895 0.020996 0.000955 -0.017116 0.026059 -0.202097 -0.070781 0.011927 0.058854 8.840596 10.182533 1.321496 -0.869608 6.891236 0.047837 9.448018 0.041495 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.997485 The total net atomic charge of the unit cell is 0.000002 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= 80050 The rms potential error without charges in kcal/mol is= 4.12999 The rms potential error with partial charges in kcal/mol is= 1.32207 The RRMSE value at monopole order= 0.32011 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.33866 The RRMSE value at monopole order with cloud penetration is= 0.32413 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41628 The RRMSE value at dipole order= 0.10079 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40510 The RRMSE value at dipole order with cloud penetration= 0.09809 ****************************************************** 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.