320 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.834500 0.000000 0.000000 }, { 5.681375 11.508534 0.000000 }, { 4.551729 2.829125 34.459740 }] Gd 4.932198 4.318756 2.019341 2.049768 Gd 4.495982 4.529853 6.355410 2.099147 Gd 8.331747 3.925443 19.249211 2.049783 Gd 8.327983 3.440877 23.585624 2.099135 Gd 14.735857 10.412216 15.210529 2.049772 Gd 14.739667 10.896810 10.874460 2.099143 Gd 18.135406 10.018903 32.440399 2.049770 Gd 18.571622 9.807806 28.104330 2.099147 H 8.986638 7.118874 25.620817 0.089635 H 7.099107 1.658690 6.592148 0.115955 H 8.569326 1.489190 2.901510 0.102189 H 1.417914 1.632763 5.995995 0.093102 H 7.212648 8.144589 6.195861 0.114405 H 8.027616 7.269467 2.405290 0.122387 H 2.194703 0.679666 2.208869 0.118802 H 6.214555 10.566758 2.336370 0.134410 H 13.935468 7.420319 5.644505 0.113567 H 14.887882 7.453883 1.791906 0.088921 H 9.457044 9.715092 32.306006 0.092648 H 12.419291 9.135969 5.220651 0.120241 H 9.637219 8.916075 2.388060 0.123483 H 12.500676 6.017979 27.140491 0.119568 H 12.731083 8.129981 28.039890 0.117999 H 13.868553 9.607580 31.206741 0.136845 H 13.188365 8.747654 33.236419 0.116985 H 14.291999 11.539619 7.219316 0.118864 H 8.085604 3.492371 8.390947 0.089636 H 6.905712 7.045999 23.822018 0.115947 H 7.404537 8.439357 20.131380 0.102190 H 4.367603 1.963222 23.225865 0.093098 H 12.771797 4.276734 23.425731 0.114399 H 12.347843 5.394891 19.635160 0.122388 H 3.856830 3.081661 19.438739 0.118802 H 14.501905 2.309549 19.566240 0.134410 H 15.098306 10.625610 22.874375 0.113563 H 15.550002 11.464771 19.021776 0.088922 H 10.621833 2.764925 15.076136 0.092648 H 15.965550 8.506616 22.450521 0.120238 H 14.536849 6.109307 19.617930 0.123484 H 8.653985 7.130691 9.910621 0.119566 H 10.649783 6.402386 10.810020 0.117998 H 12.478246 6.768261 13.976871 0.136845 H 11.406066 6.539003 16.006549 0.116985 H 18.949854 9.121840 24.449186 0.118860 H 14.982000 10.845288 26.068793 0.089633 H 16.161892 7.291660 10.637722 0.115954 H 15.663067 5.898302 14.328360 0.102191 H 18.700001 12.374437 11.233875 0.093101 H 10.295807 10.060925 11.034009 0.114403 H 10.719761 8.942768 14.824580 0.122389 H 19.210774 11.255998 15.021001 0.118803 H 8.565699 12.028110 14.893500 0.134411 H 7.969298 3.712049 11.585365 0.113565 H 7.517602 2.872888 15.437964 0.088924 H 12.445771 11.572734 19.383604 0.092650 H 7.102054 5.831043 12.009219 0.120240 H 8.530755 8.228352 14.841810 0.123485 H 14.413619 7.206968 24.549119 0.119566 H 12.417821 7.935273 23.649720 0.117999 H 10.589358 7.569398 20.482869 0.136846 H 11.661538 7.798656 18.453191 0.116985 H 4.117750 5.215819 10.010554 0.118863 H 14.080966 7.218785 8.838923 0.089636 H 15.968497 12.678969 27.867592 0.115955 H 14.498278 12.848469 31.558230 0.102191 H 21.649690 12.704896 28.463745 0.093103 H 15.854956 6.193070 28.263879 0.114405 H 15.039988 7.068192 32.054450 0.122389 H 20.872901 13.657993 32.250871 0.118803 H 16.853049 3.770901 32.123370 0.134411 H 9.132136 6.917340 28.815235 0.113565 H 8.179722 6.883776 32.667834 0.088923 H 13.610560 4.622567 2.153734 0.092647 H 10.648313 5.201690 29.239089 0.120239 H 13.430385 5.421584 32.071680 0.123485 H 10.566928 8.319680 7.319249 0.119566 H 10.336521 6.207678 6.419850 0.117997 H 9.199051 4.730079 3.252999 0.136846 H 9.879239 5.590005 1.223321 0.116984 H 8.775605 2.798040 27.240424 0.118850 C 6.381278 6.467955 4.305400 0.671169 C 7.431079 7.548041 4.298508 -0.099996 C 3.035594 2.406890 4.112770 0.706701 C 1.973811 1.349671 4.103810 -0.106905 C 10.442059 4.939474 25.764858 0.625944 C 10.696455 6.318118 26.296572 -0.076635 C 15.116363 11.346811 5.389503 0.210050 C 12.787838 9.216662 3.245763 0.221658 C 9.751774 7.320025 26.108422 0.060047 C 14.584611 7.244644 3.743017 -0.100440 C 7.690980 1.303828 5.970495 -0.041565 C 7.676925 1.749796 4.659991 -0.117392 C 8.575498 1.189890 3.783679 0.076134 C 18.570600 10.950634 4.250609 0.216735 C 9.319177 9.479428 4.259568 0.199226 C 1.241209 1.109709 5.246151 0.094656 C 15.590185 6.168902 3.957012 0.705079 C 12.040370 10.090661 30.600594 0.216168 C 10.987030 8.836066 27.290391 0.200179 C 6.712327 2.799952 4.204433 0.677053 C 7.691298 8.309671 5.417071 0.087565 C 8.176597 7.783267 3.168573 -0.036289 C 1.712351 0.560147 2.995930 -0.044137 C 6.411385 11.102321 3.070363 -0.181948 C 10.711213 8.522637 34.266421 0.601749 C 11.213131 9.104236 32.995890 -0.075252 C 13.831526 7.754579 4.781634 -0.027992 C 14.378300 7.783311 2.496264 0.073421 C 10.359293 9.668016 32.083052 0.069591 C 12.924576 8.768770 4.532834 -0.191958 C 9.130887 8.757719 3.150654 -0.197102 C 11.831657 6.651961 27.012646 -0.027485 C 11.981680 7.906699 27.535055 -0.184142 C 12.969634 9.602480 31.438999 -0.184311 C 12.560183 9.097500 32.647502 -0.028262 C 14.262818 11.848550 6.342315 -0.173516 C 10.900363 4.273441 21.535270 0.671178 C 12.333571 4.736669 21.528378 -0.099998 C 5.777842 3.071097 21.342640 0.706719 C 4.359834 2.587003 21.333680 -0.106899 C 6.775627 5.762171 8.534988 0.625958 C 8.124452 5.380009 9.066702 -0.076623 C 19.141882 9.946386 22.619373 0.210052 C 16.201049 8.801368 20.475633 0.221656 C 8.604673 4.089416 8.878552 0.060040 C 15.228133 11.285454 20.972887 -0.100436 C 6.849513 7.733809 23.200365 -0.041574 C 7.243186 7.523792 21.889861 -0.117384 C 7.138891 8.577382 21.013549 0.076134 C 20.315702 13.219130 21.480479 0.216732 C 14.901216 5.574746 21.489438 0.199227 C 3.820366 2.036310 22.476021 0.094650 C 14.708660 12.663331 21.186882 0.705077 C 12.102147 4.915110 13.370724 0.216168 C 10.510891 4.525957 10.060521 0.200179 C 7.757854 6.193982 21.434303 0.677040 C 13.131705 4.632858 22.646941 0.087555 C 12.874510 5.301040 20.398443 -0.036288 C 3.536138 2.702049 20.225800 -0.044139 C 15.069268 2.248969 20.300233 -0.181948 C 10.107749 4.417380 17.036551 0.601748 C 10.851443 4.609990 15.766020 -0.075251 C 15.352021 10.384442 22.011504 -0.027998 C 15.619822 10.862008 19.726134 0.073418 C 10.979014 3.594799 14.853182 0.069590 C 15.859959 9.122245 21.762704 -0.191962 C 14.170719 5.725384 20.380524 -0.197099 C 8.926318 6.250149 9.782776 -0.027491 C 10.117836 5.829245 10.305185 -0.184143 C 12.075754 5.964469 14.209129 -0.184312 C 11.441694 5.820857 15.417632 -0.028262 C 19.213952 8.958921 23.572185 -0.173523 C 12.167241 10.064218 12.924470 0.671169 C 10.734033 9.600990 12.931362 -0.099996 C 17.289762 11.266562 13.117100 0.706701 C 18.707770 11.750656 13.126060 -0.106905 C 16.291977 8.575488 25.924752 0.625959 C 14.943152 8.957650 25.393038 -0.076622 C 3.925722 4.391273 11.840367 0.210051 C 6.866555 5.536291 13.984107 0.221656 C 14.462931 10.248243 25.581188 0.060038 C 7.839471 3.052205 13.486853 -0.100440 C 16.218091 6.603850 11.259375 -0.041568 C 15.824418 6.813867 12.569879 -0.117391 C 15.928713 5.760277 13.446191 0.076136 C 2.751902 1.118529 12.979261 0.216734 C 8.166388 8.762913 12.970302 0.199226 C 19.247238 12.301349 11.983719 0.094654 C 8.358944 1.674328 13.272858 0.705078 C 10.965457 9.422549 21.089016 0.216168 C 12.556713 9.811702 24.399219 0.200182 C 15.309750 8.143677 13.025437 0.677052 C 9.935899 9.704801 11.812799 0.087562 C 10.193094 9.036619 14.061297 -0.036287 C 19.531466 11.635610 14.233940 -0.044134 C 7.998336 12.088690 14.159507 -0.181946 C 12.959855 9.920279 17.423189 0.601751 C 12.216161 9.727669 18.693720 -0.075253 C 7.715583 3.953217 12.448236 -0.027994 C 7.447782 3.475651 14.733606 0.073423 C 12.088590 10.742860 19.606558 0.069594 C 7.207645 5.215414 12.697036 -0.191960 C 8.896885 8.612275 14.079216 -0.197101 C 14.141286 8.087510 24.676964 -0.027490 C 12.949768 8.508414 24.154555 -0.184142 C 10.991850 8.373190 20.250611 -0.184310 C 11.625910 8.516802 19.042108 -0.028262 C 3.853652 5.378738 10.887555 -0.173518 C 16.686326 7.869704 30.154340 0.671168 C 15.636525 6.789618 30.161232 -0.099996 C 20.032010 11.930769 30.346970 0.706701 C 21.093793 12.987988 30.355930 -0.106904 C 12.625545 9.398185 8.694882 0.625957 C 12.371149 8.019541 8.163168 -0.076622 C 7.951241 2.990848 29.070237 0.210052 C 10.279766 5.120997 31.213977 0.221656 C 13.315830 7.017634 8.351318 0.060046 C 8.482993 7.093015 30.716723 -0.100439 C 15.376624 13.033831 28.489245 -0.041565 C 15.390679 12.587863 29.799749 -0.117388 C 14.492106 13.147769 30.676061 0.076138 C 4.497004 3.387025 30.209131 0.216733 C 13.748427 4.858231 30.200172 0.199226 C 21.826395 13.227950 29.213589 0.094655 C 7.477419 8.168757 30.502728 0.705078 C 11.027234 4.246998 3.859146 0.216169 C 12.080574 5.501593 7.169349 0.200176 C 16.355277 11.537707 30.255307 0.677051 C 15.376306 6.027988 29.042669 0.087563 C 14.891007 6.554392 31.291167 -0.036288 C 21.355253 13.777512 31.463810 -0.044135 C 16.656219 3.235338 31.389377 -0.181946 C 12.356391 5.815022 0.193319 0.601751 C 11.854473 5.233423 1.463850 -0.075256 C 9.236078 6.583080 29.678106 -0.027995 C 8.689304 6.554348 31.963476 0.073423 C 12.708311 4.669643 2.376688 0.069590 C 10.143028 5.568889 29.926906 -0.191961 C 13.936717 5.579940 31.309086 -0.197101 C 11.235947 7.685698 7.447094 -0.027492 C 11.085924 6.430960 6.924685 -0.184146 C 10.097970 4.735179 3.020741 -0.184310 C 10.507421 5.240159 1.812238 -0.028264 C 8.804786 2.489109 28.117425 -0.173527 S 16.248121 10.094386 5.953609 -0.007583 S 10.518408 10.808108 4.369150 0.009626 S 10.976318 10.532398 27.825551 0.003991 S 12.607401 10.711295 29.005108 -0.024592 S 11.687521 10.522772 2.745407 -0.013848 S 17.345691 9.646040 4.323664 -0.005063 S 18.519837 11.515623 23.183479 -0.007605 S 16.623484 6.061922 21.599020 0.009624 S 12.027229 3.765447 10.595681 0.003985 S 12.909666 5.148826 11.775238 -0.024594 S 16.885151 7.236559 19.975277 -0.013845 S 18.603666 12.698267 21.553534 -0.005057 S 4.547767 2.822036 11.276261 -0.007590 S 6.444120 8.275737 12.860720 0.009621 S 11.040375 10.572212 23.864059 0.003987 S 10.157938 9.188833 22.684502 -0.024592 S 6.182453 7.101100 14.484463 -0.013841 S 4.463938 1.639392 12.906206 -0.005059 S 6.819483 4.243273 28.506131 -0.007600 S 12.549196 3.529551 30.090590 0.009620 S 12.091286 3.805261 6.634189 0.003986 S 10.460203 3.626364 5.454632 -0.024590 S 11.380083 3.814887 31.714333 -0.013841 S 5.721913 4.691619 30.136076 -0.005052 N 9.885006 8.559541 26.591203 -0.341216 N 10.738030 10.163479 30.870758 -0.296176 N 18.798991 11.670145 5.346773 -0.291720 N 13.492142 8.749799 2.227133 -0.325597 N 8.633306 9.303612 5.412247 -0.283452 N 15.141755 11.753480 4.118973 -0.299439 N 9.775108 3.660194 9.361333 -0.341228 N 11.590942 3.715084 13.640888 -0.296176 N 21.061980 13.105423 22.576643 -0.291730 N 16.094189 9.639572 19.457003 -0.325597 N 14.439953 5.037562 22.642117 -0.283459 N 19.517777 9.789137 21.348843 -0.299435 N 13.292496 10.677465 25.098407 -0.341235 N 11.476662 10.622575 20.818852 -0.296169 N 2.005624 1.232236 11.883097 -0.291723 N 6.973415 4.698087 15.002737 -0.325591 N 8.627651 9.300097 11.817623 -0.283455 N 3.549827 4.548522 13.110897 -0.299436 N 13.182598 5.778118 7.868537 -0.341224 N 12.329574 4.174180 3.588982 -0.296174 N 4.268613 2.667514 29.112967 -0.291722 N 9.575462 5.587860 32.232607 -0.325591 N 14.434298 5.034047 29.047493 -0.283455 N 7.925849 2.584179 30.340767 -0.299434 O 3.256085 2.942801 5.216860 -0.709446 O 9.304700 4.717568 25.285179 -0.773270 O 6.130901 5.911874 3.223364 -0.661303 O 3.620949 2.676586 3.043829 -0.706910 O 5.827788 6.229234 5.403976 -0.665606 O 6.905307 4.949318 0.484504 -0.632535 O 6.625126 2.996239 2.959058 -0.657077 O 6.052456 3.414092 5.060068 -0.709073 O 3.297425 5.666411 2.965605 -0.680782 O 15.802151 5.829990 5.144495 -0.688559 O 4.973624 5.913715 0.167474 -0.676326 O 11.358544 4.081183 25.857555 -0.570666 O 6.355990 3.031580 22.446730 -0.709484 O 6.073178 4.840545 8.055309 -0.773334 O 10.290899 4.295089 20.453234 -0.661289 O 6.278791 3.476593 20.273699 -0.706909 O 10.441294 3.882807 22.633846 -0.665611 O 9.770589 5.415577 17.714374 -0.632538 O 7.895261 6.028901 20.188928 -0.657078 O 8.016445 5.330427 22.289938 -0.709074 O 8.816516 1.863004 20.195475 -0.680776 O 14.498592 13.003423 22.374365 -0.688560 O 9.780264 3.256558 17.397344 -0.676328 O 6.411703 6.963907 8.627685 -0.570694 O 16.711614 11.306079 12.013010 -0.709449 O 16.994426 9.497114 26.404431 -0.773334 O 12.776705 10.042570 14.006506 -0.661301 O 16.788813 10.861066 14.186041 -0.706907 O 12.626310 10.454852 11.825894 -0.665607 O 13.297015 8.922082 16.745366 -0.632537 O 15.172343 8.308758 14.270812 -0.657075 O 15.051159 9.007232 12.169802 -0.709074 O 14.251088 12.474655 14.264265 -0.680779 O 8.569012 1.334236 12.085375 -0.688561 O 13.287340 11.081101 17.062396 -0.676325 O 16.655901 7.373752 25.832055 -0.570694 O 19.811519 11.394858 29.242880 -0.709447 O 13.762904 9.620091 9.174561 -0.773332 O 16.936703 8.425785 31.236376 -0.661302 O 19.446655 11.661073 31.415911 -0.706907 O 17.239816 8.108425 29.055764 -0.665607 O 16.162297 9.388341 33.975236 -0.632538 O 16.442478 11.341420 31.500682 -0.657074 O 17.015148 10.923567 29.399672 -0.709072 O 19.770179 8.671248 31.494135 -0.680780 O 7.265453 8.507669 29.315245 -0.688561 O 18.093980 8.423944 34.292266 -0.676327 O 11.709060 10.256476 8.602185 -0.570694 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 Gd 4.932198 4.318756 2.019341 2.049768 143.821281 0.32689283E+04 0.11380539E+06 18.592240 15.779576 1.614077 2.249217 0.997360 78.315279 190.183429 0.615931 0.285638 -1.307640 -0.009818 -0.010352 -0.018096 0.023044 0.017031 0.089632 0.149076 -0.057211 -0.156152 -0.181296 -0.002876 0.184172 21.327614 20.584149 1.675172 -2.823943 20.171291 -4.060495 23.227401 -0.000019 2 Gd 4.495982 4.529853 6.355410 2.099147 138.459430 0.29222987E+04 0.99022036E+05 18.103947 14.874818 1.636009 2.266237 0.998266 76.867661 184.742468 0.636633 0.283929 -1.308337 0.002684 0.000139 0.015117 0.015354 -0.055601 -0.145609 -0.027095 -0.053684 -0.325155 -0.210798 0.070300 0.140497 21.192600 24.865955 1.463027 5.565911 17.686459 1.951335 21.025387 0.000023 3 Gd 8.331747 3.925443 19.249211 2.049783 143.818619 0.32688448E+04 0.11380170E+06 18.591986 15.779349 1.614096 2.249228 0.997359 78.314681 190.181044 0.615937 0.285637 -1.307641 -0.013628 -0.004218 -0.018075 0.023026 -0.012354 0.173344 0.014377 0.061821 -0.156049 -0.181274 -0.002888 0.184162 21.327342 21.581745 1.182504 -4.891025 19.173153 -0.734709 23.227128 -0.000019 4 Gd 8.327983 3.440877 23.585624 2.099135 138.485895 0.29229240E+04 0.99048944E+05 18.106676 14.876805 1.635597 2.266092 0.998262 76.871188 184.758849 0.636562 0.283944 -1.308314 0.001267 0.002391 0.015117 0.015358 -0.055158 -0.088855 -0.118645 -0.055665 -0.326071 -0.211082 0.070437 0.140645 21.195955 20.255893 3.741068 4.215289 22.299434 4.128866 21.032536 0.000022 5 Gd 14.735857 10.412216 15.210529 2.049772 143.820426 0.32689047E+04 0.11380434E+06 18.592156 15.779510 1.614099 2.249225 0.997360 78.315123 190.182776 0.615933 0.285638 -1.307640 0.013631 0.004219 0.018100 0.023048 -0.012354 0.173356 0.014382 0.061825 -0.156163 -0.181303 -0.002871 0.184174 21.327515 21.581935 1.182536 -4.891026 19.173292 -0.734754 23.227319 -0.000019 6 Gd 14.739667 10.896810 10.874460 2.099143 138.460549 0.29223261E+04 0.99023215E+05 18.104057 14.874900 1.635985 2.266228 0.998266 76.867839 184.743232 0.636630 0.283930 -1.308336 -0.001313 -0.002346 -0.015113 0.015351 -0.055118 -0.088749 -0.118570 -0.055636 -0.325147 -0.210793 0.070297 0.140496 21.192737 20.254880 3.739460 4.213601 22.297822 4.127123 21.025509 0.000023 7 Gd 18.135406 10.018903 32.440399 2.049770 143.820827 0.32689165E+04 0.11380487E+06 18.592196 15.779544 1.614087 2.249221 0.997360 78.315197 190.183093 0.615932 0.285638 -1.307640 0.009819 0.010353 0.018100 0.023047 0.017031 0.089635 0.149079 -0.057210 -0.156158 -0.181301 -0.002874 0.184175 21.327561 20.584085 1.675163 -2.823938 20.171226 -4.060481 23.227371 -0.000019 8 Gd 18.571622 9.807806 28.104330 2.099147 138.459686 0.29223060E+04 0.99022349E+05 18.103972 14.874840 1.636003 2.266235 0.998266 76.867686 184.742611 0.636632 0.283929 -1.308337 -0.002683 -0.000139 -0.015117 0.015354 -0.055601 -0.145611 -0.027095 -0.053681 -0.325150 -0.210798 0.070300 0.140499 21.192612 24.865984 1.463020 5.565912 17.686479 1.951325 21.025373 0.000022 9 H 8.986638 7.118874 25.620817 0.089635 1.133676 0.81802456E+01 0.81535229E+02 1.858065 1.718640 -1.134818 2.336294 0.995573 3.765404 10.960145 0.453829 1.354050 -0.692313 -0.035760 -0.009561 -0.023384 0.043784 -0.004358 0.009502 0.001697 0.013407 -0.018332 -0.011996 -0.002788 0.014784 1.921345 2.242766 0.157654 0.574916 1.586132 0.132158 1.935137 0.000006 10 H 7.099107 1.658690 6.592148 0.115955 1.063723 0.78523054E+01 0.77043630E+02 1.753426 1.666891 -0.929726 2.446997 0.998041 3.479285 9.868359 0.470455 1.326932 -0.699674 -0.024077 0.011882 0.028675 0.039283 -0.004124 -0.006628 0.000547 0.007435 0.028826 -0.010643 -0.002381 0.013025 1.782156 1.757049 -0.255269 -0.309674 1.721773 0.225952 1.867646 0.000006 11 H 8.569326 1.489190 2.901510 0.102189 1.248619 0.95207715E+01 0.97444961E+02 1.920983 1.813041 -0.972233 2.425935 0.997544 3.521420 10.005720 0.462215 1.294716 -0.708167 0.003086 0.012635 -0.048563 0.050275 -0.005943 -0.009438 -0.002927 -0.000532 0.051876 -0.016972 -0.003399 0.020371 1.941177 1.598385 -0.047738 0.001795 1.794292 -0.373477 2.430854 -0.000008 12 H 1.417914 1.632763 5.995995 0.093102 1.371956 0.10594396E+02 0.11216293E+03 2.085046 1.940755 -1.260683 2.279298 0.994200 3.860285 11.417460 0.433947 1.333204 -0.698023 0.009114 0.020064 0.040456 0.046069 0.004830 0.000464 0.001404 0.001284 0.058644 -0.014663 -0.004967 0.019630 2.126470 1.786776 0.176174 0.097932 2.225194 0.566045 2.367441 0.000008 13 H 7.212648 8.144589 6.195861 0.114405 1.080015 0.78947486E+01 0.78009930E+02 1.806229 1.695705 -1.104163 2.368414 0.996374 3.611644 10.474150 0.453838 1.365820 -0.690674 -0.024568 -0.007351 0.042687 0.049797 0.001497 -0.006898 0.006472 -0.001442 0.023912 -0.010435 -0.002412 0.012847 1.842454 1.754354 0.145408 -0.405184 1.559469 -0.223952 2.213541 0.000006 14 H 8.027616 7.269467 2.405290 0.122387 0.943059 0.67094490E+01 0.63182242E+02 1.605445 1.528992 -0.825298 2.499925 0.999352 3.320062 9.173249 0.497786 1.306637 -0.703596 -0.006333 -0.021680 -0.034632 0.041346 0.004146 -0.003288 0.005046 -0.003563 0.032154 -0.011292 -0.001221 0.012513 1.627158 1.402101 0.113564 0.103038 1.625553 0.413298 1.853819 -0.000004 15 H 2.194703 0.679666 2.208869 0.118802 1.089791 0.81232089E+01 0.79167810E+02 1.687088 1.622321 -0.817905 2.499259 0.999350 3.251998 8.747490 0.517259 1.215003 -0.726214 0.020455 0.003408 -0.036098 0.041630 0.003616 -0.007198 0.005811 0.000371 0.039205 -0.013355 -0.002966 0.016321 1.685305 1.624486 0.100782 -0.335881 1.494434 -0.084051 1.936997 -0.000010 16 H 6.214555 10.566758 2.336370 0.134410 1.022837 0.73731636E+01 0.70000860E+02 1.604975 1.535474 -0.788265 2.519282 0.999741 3.120056 8.230445 0.538015 1.199119 -0.730040 -0.006746 -0.018526 -0.030366 0.036205 0.010246 -0.004406 0.006736 -0.001626 0.034961 -0.018161 0.004089 0.014072 1.615915 1.392954 0.127311 0.148843 1.674113 0.382347 1.780679 -0.000009 17 H 13.935468 7.420319 5.644505 0.113567 0.943608 0.69831884E+01 0.67529142E+02 1.695679 1.628820 -1.329106 2.256158 0.992871 3.808290 11.255107 0.444575 1.424702 -0.677241 0.002969 -0.017757 0.035716 0.039997 -0.005458 -0.000541 -0.004026 -0.006465 0.024891 -0.010823 0.000882 0.009941 1.712717 1.447760 -0.067659 -0.056545 1.506052 -0.282262 2.184340 0.000002 18 H 14.887882 7.453883 1.791906 0.088921 1.275350 0.95291749E+01 0.98288944E+02 1.984493 1.837321 -1.179816 2.313570 0.995091 3.812763 11.146045 0.447003 1.328452 -0.698355 0.027952 -0.014272 -0.032152 0.044931 -0.003615 -0.012397 -0.001461 0.006924 0.024715 -0.012394 -0.004600 0.016994 2.048473 2.007406 -0.285849 -0.460118 1.784837 0.340777 2.353176 -0.000006 19 H 9.457044 9.715092 32.306006 0.092648 1.158483 0.86623207E+01 0.87543391E+02 1.878820 1.763884 -1.232432 2.292036 0.993900 3.819543 11.177524 0.449966 1.346905 -0.693559 -0.041773 0.003920 0.009987 0.043129 -0.005588 0.000872 -0.005411 0.015539 -0.003405 -0.011394 0.000674 0.010720 1.915729 2.587115 -0.045281 -0.143996 1.527267 -0.037769 1.632804 -0.000005 20 H 12.419291 9.135969 5.220651 0.120241 0.991659 0.74394903E+01 0.73304289E+02 1.763933 1.688295 -1.494877 2.166928 0.992582 4.012485 12.085835 0.432648 1.436762 -0.673832 -0.011793 0.009499 0.029134 0.032834 0.001459 -0.002775 0.002874 0.002324 0.037648 -0.008824 -0.004484 0.013309 1.791326 1.788812 -0.228957 -0.385673 1.628176 0.217524 1.956991 0.000002 21 H 9.637219 8.916075 2.388060 0.123483 1.175926 0.89374961E+01 0.90144301E+02 1.832754 1.744582 -1.150211 2.328600 0.997702 3.585964 10.152775 0.475539 1.277021 -0.709791 0.010873 -0.002526 -0.031824 0.033725 -0.003578 0.000841 0.008912 -0.006101 0.047089 -0.013419 -0.005618 0.019037 1.842738 1.912101 0.153190 -0.454168 1.551534 -0.106750 2.064578 -0.000006 22 H 12.500676 6.017979 27.140491 0.119568 1.066563 0.81943035E+01 0.81722442E+02 1.782086 1.721256 -1.240532 2.296381 0.995249 3.701204 10.781562 0.452967 1.355845 -0.691981 0.029655 -0.023197 0.001093 0.037666 -0.001220 -0.001504 0.004009 0.013278 -0.014359 -0.008539 -0.000869 0.009408 1.775710 1.933257 -0.366378 0.155151 1.835487 -0.087827 1.558385 0.000005 23 H 12.731083 8.129981 28.039890 0.117999 1.035830 0.77995461E+01 0.77112113E+02 1.763985 1.690088 -1.294514 2.258995 0.995655 3.822859 11.220577 0.451099 1.373348 -0.687254 0.028832 -0.003295 0.016447 0.033356 -0.010089 0.006513 -0.003383 0.013733 -0.005844 -0.011230 -0.004923 0.016153 1.785312 2.012032 0.221643 0.424620 1.541070 0.183920 1.802835 0.000003 24 H 13.868553 9.607580 31.206741 0.136845 0.863228 0.59449251E+01 0.54935280E+02 1.576605 1.487261 -0.978448 2.436146 0.997368 3.413638 9.696226 0.475053 1.395273 -0.684329 0.036314 0.001335 -0.004344 0.036598 -0.001910 -0.002604 -0.006928 0.025083 0.000273 -0.015915 0.002883 0.013032 1.609815 2.131606 0.024980 -0.230697 1.321901 -0.048086 1.375938 -0.000001 25 H 13.188365 8.747654 33.236419 0.116985 0.961153 0.67498476E+01 0.63691593E+02 1.621273 1.528073 -0.971197 2.426064 0.997966 3.417823 9.469170 0.500371 1.297256 -0.704494 0.028237 -0.014500 0.025118 0.040478 -0.005188 0.003348 -0.005423 0.012643 0.001800 -0.010163 -0.000422 0.010585 1.655258 1.784443 -0.218028 0.367773 1.366265 -0.202184 1.815065 -0.000005 26 H 14.291999 11.539619 7.219316 0.118864 1.135994 0.82495719E+01 0.82959243E+02 1.906239 1.759696 -1.329467 2.251753 0.993293 3.872210 11.574126 0.432710 1.407587 -0.681011 -0.005048 -0.011459 0.025172 0.028114 -0.007904 -0.004830 0.001018 -0.006034 -0.003835 -0.009382 -0.000891 0.010273 1.976983 1.512315 0.002316 -0.032204 1.823627 -0.470340 2.595008 0.000006 27 H 8.085604 3.492371 8.390947 0.089636 1.133668 0.81801762E+01 0.81534334E+02 1.858054 1.718631 -1.134809 2.336299 0.995573 3.765381 10.960051 0.453831 1.354047 -0.692313 -0.024406 -0.027832 -0.023383 0.043784 0.002670 0.005728 0.007769 -0.015070 -0.018335 -0.011996 -0.002786 0.014782 1.921334 1.839943 0.356505 0.372994 1.988931 0.457015 1.935127 0.000006 28 H 6.905712 7.045999 23.822018 0.115947 1.063763 0.78527014E+01 0.77048611E+02 1.753478 1.666939 -0.929766 2.446971 0.998040 3.479401 9.868810 0.470445 1.326941 -0.699672 -0.000005 -0.026848 0.028673 0.039281 0.000445 -0.002444 -0.006184 -0.011068 0.028827 -0.010643 -0.002382 0.013024 1.782209 1.526079 -0.141233 0.065529 1.952848 -0.377720 1.867701 0.000006 29 H 7.404537 8.439357 20.131380 0.102190 1.248617 0.95207524E+01 0.97444714E+02 1.920981 1.813039 -0.972236 2.425934 0.997544 3.521416 10.005705 0.462216 1.294715 -0.708167 0.012695 -0.002826 -0.048563 0.050275 -0.003825 -0.006802 -0.007168 -0.009111 0.051877 -0.016972 -0.003400 0.020372 1.941174 1.718004 -0.106791 -0.334097 1.674668 0.166935 2.430850 -0.000008 30 H 4.367603 1.963222 23.225865 0.093098 1.372006 0.10594886E+02 0.11216951E+03 2.085100 1.940802 -1.260732 2.279270 0.994199 3.860386 11.417863 0.433940 1.333207 -0.698022 0.022026 -0.000709 0.040454 0.046067 0.003446 0.001463 -0.000206 0.006888 0.058641 -0.014662 -0.004967 0.019629 2.126526 2.279206 -0.066894 0.550940 1.732868 -0.162759 2.367503 0.000008 31 H 12.771797 4.276734 23.425731 0.114399 1.080042 0.78950089E+01 0.78013137E+02 1.806257 1.695731 -1.104170 2.368406 0.996374 3.611699 10.474348 0.453836 1.365817 -0.690674 -0.017466 -0.018776 0.042686 0.049796 0.000338 0.002750 -0.009050 0.003253 0.023918 -0.010435 -0.002413 0.012849 1.842482 1.713116 0.165782 -0.380186 1.600756 -0.264195 2.213574 0.000006 32 H 12.347843 5.394891 19.635160 0.122388 0.943059 0.67094488E+01 0.63182243E+02 1.605445 1.528992 -0.825302 2.499923 0.999352 3.320062 9.173251 0.497786 1.306637 -0.703595 -0.022243 0.003918 -0.034633 0.041347 0.001106 0.003069 -0.005182 0.008749 0.032155 -0.011292 -0.001221 0.012513 1.627158 1.671921 -0.019637 0.416211 1.355732 -0.090560 1.853820 -0.000004 33 H 3.856830 3.081661 19.438739 0.118802 1.089800 0.81232927E+01 0.79168855E+02 1.687099 1.622331 -0.817918 2.499252 0.999350 3.252012 8.747549 0.517256 1.215005 -0.726214 0.012110 0.016833 -0.036098 0.041630 0.002346 0.002024 -0.009027 0.005515 0.039206 -0.013355 -0.002967 0.016322 1.685316 1.599934 0.112908 -0.224053 1.519004 -0.263977 1.937011 -0.000010 34 H 14.501905 2.309549 19.566240 0.134410 1.022828 0.73730826E+01 0.69999879E+02 1.604965 1.535464 -0.788258 2.519286 0.999741 3.120040 8.230383 0.538017 1.199117 -0.730040 -0.019598 0.002152 -0.030366 0.036205 0.005586 0.004089 -0.006932 0.017257 0.034960 -0.018161 0.004090 0.014072 1.615904 1.720074 -0.034184 0.408728 1.346973 -0.035786 1.780666 -0.000009 35 H 15.098306 10.625610 22.874375 0.113563 0.943619 0.69833063E+01 0.67530602E+02 1.695694 1.628835 -1.329136 2.256141 0.992871 3.808348 11.255324 0.444572 1.424703 -0.677241 -0.014608 0.010523 0.035715 0.039997 -0.005885 -0.003850 0.001296 -0.004731 0.024893 -0.010823 0.000881 0.009941 1.712732 1.440930 -0.064281 -0.278136 1.512907 0.074246 2.184360 0.000002 36 H 15.550002 11.464771 19.021776 0.088922 1.275356 0.95292296E+01 0.98289670E+02 1.984500 1.837327 -1.179822 2.313566 0.995091 3.812774 11.146094 0.447002 1.328454 -0.698355 -0.000423 0.031382 -0.032152 0.044931 0.000550 -0.006799 -0.010469 -0.009949 0.024718 -0.012394 -0.004600 0.016994 2.048480 1.601530 -0.085479 0.101893 2.190726 -0.563435 2.353185 -0.000006 37 H 10.621833 2.764925 15.076136 0.092648 1.158483 0.86623179E+01 0.87543359E+02 1.878819 1.763884 -1.232433 2.292035 0.993900 3.819544 11.177528 0.449966 1.346905 -0.693559 -0.014976 -0.039193 0.009987 0.043129 0.002770 -0.004466 0.003177 -0.018321 -0.003405 -0.011394 0.000674 0.010720 1.915728 1.698999 0.393152 -0.097609 2.415382 -0.112401 1.632804 -0.000005 38 H 15.965550 8.506616 22.450521 0.120238 0.991666 0.74395610E+01 0.73305127E+02 1.763938 1.688300 -1.494869 2.166929 0.992582 4.012501 12.085877 0.432649 1.436757 -0.673833 0.003297 -0.014779 0.029134 0.032834 0.001810 0.001349 -0.003761 0.000903 0.037649 -0.008825 -0.004484 0.013309 1.791331 1.477896 -0.075466 0.024327 1.939101 -0.442119 1.956995 0.000002 39 H 14.536849 6.109307 19.617930 0.123484 1.175919 0.89374349E+01 0.90143555E+02 1.832750 1.744578 -1.150206 2.328603 0.997702 3.585954 10.152749 0.475538 1.277024 -0.709790 0.002548 0.010868 -0.031825 0.033726 -0.004598 0.008364 -0.003191 -0.001972 0.047089 -0.013420 -0.005618 0.019037 1.842733 1.743794 0.236274 -0.296764 1.719832 -0.359992 2.064574 -0.000006 40 H 8.653985 7.130691 9.910621 0.119566 1.066582 0.81945002E+01 0.81724939E+02 1.782108 1.721278 -1.240566 2.296363 0.995249 3.701258 10.781774 0.452964 1.355847 -0.691981 -0.007673 0.036859 0.001094 0.037666 0.004529 0.002929 -0.003124 -0.010011 -0.014359 -0.008538 -0.000870 0.009408 1.775732 1.563810 -0.183990 -0.010074 2.204981 0.178002 1.558404 0.000006 41 H 10.649783 6.402386 10.810020 0.117998 1.035837 0.77996102E+01 0.77112884E+02 1.763991 1.690093 -1.294522 2.258990 0.995655 3.822871 11.220612 0.451100 1.373345 -0.687254 0.009808 0.027311 0.016448 0.033356 -0.000684 -0.000151 0.007337 -0.024369 -0.005844 -0.011230 -0.004923 0.016153 1.785318 1.809314 0.321723 0.352886 1.743797 0.299340 1.802842 0.000003 42 H 12.478246 6.768261 13.976871 0.136845 0.863229 0.59449311E+01 0.54935355E+02 1.576606 1.487262 -0.978448 2.436146 0.997368 3.413641 9.696240 0.475052 1.395274 -0.684329 0.017272 0.031972 -0.004344 0.036598 0.008794 -0.007365 0.000732 -0.018286 0.000273 -0.015915 0.002883 0.013032 1.609817 1.500395 0.336588 -0.145239 1.953115 -0.185578 1.375940 -0.000001 43 H 11.406066 6.539003 16.006549 0.116985 0.961154 0.67498582E+01 0.63691713E+02 1.621273 1.528073 -0.971198 2.426063 0.997966 3.417827 9.469180 0.500372 1.297254 -0.704494 -0.000502 0.031739 0.025118 0.040478 0.001864 -0.003381 0.005403 -0.015925 0.001800 -0.010163 -0.000422 0.010585 1.655258 1.275124 0.033406 -0.018496 1.875585 0.419278 1.815066 -0.000005 44 H 18.949854 9.121840 24.449186 0.118860 1.136019 0.82498055E+01 0.82962171E+02 1.906264 1.759719 -1.329482 2.251741 0.993293 3.872269 11.574339 0.432709 1.407583 -0.681011 -0.012511 0.000546 0.025171 0.028114 -0.007201 -0.001226 -0.004782 -0.008880 -0.003836 -0.009382 -0.000890 0.010273 1.977009 1.764487 -0.122164 -0.436013 1.571497 0.179329 2.595042 0.000006 45 H 14.982000 10.845288 26.068793 0.089633 1.133682 0.81803094E+01 0.81536008E+02 1.858069 1.718645 -1.134826 2.336289 0.995573 3.765421 10.960197 0.453829 1.354047 -0.692313 0.024406 0.027831 0.023383 0.043783 0.002670 0.005728 0.007769 -0.015070 -0.018333 -0.011996 -0.002786 0.014782 1.921349 1.839957 0.356508 0.372998 1.988950 0.457019 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1.984479 1.837309 -1.179800 2.313579 0.995092 3.812731 11.145933 0.447004 1.328455 -0.698355 0.000424 -0.031382 0.032153 0.044931 0.000549 -0.006799 -0.010469 -0.009950 0.024716 -0.012394 -0.004599 0.016994 2.048458 1.601515 -0.085478 0.101891 2.190702 -0.563426 2.353158 -0.000006 55 H 12.445771 11.572734 19.383604 0.092650 1.158478 0.86622750E+01 0.87542824E+02 1.878815 1.763880 -1.232436 2.292035 0.993900 3.819534 11.177495 0.449966 1.346906 -0.693559 0.014976 0.039193 -0.009987 0.043129 0.002769 -0.004466 0.003178 -0.018321 -0.003402 -0.011394 0.000674 0.010719 1.915723 1.698995 0.393150 -0.097608 2.415374 -0.112400 1.632800 -0.000005 56 H 7.102054 5.831043 12.009219 0.120240 0.991663 0.74395270E+01 0.73304729E+02 1.763936 1.688298 -1.494875 2.166928 0.992582 4.012494 12.085862 0.432648 1.436760 -0.673832 -0.003297 0.014779 -0.029134 0.032834 0.001810 0.001349 -0.003761 0.000902 0.037648 -0.008825 -0.004484 0.013309 1.791330 1.477895 -0.075467 0.024327 1.939099 -0.442119 1.956995 0.000002 57 H 8.530755 8.228352 14.841810 0.123485 1.175912 0.89373706E+01 0.90142735E+02 1.832743 1.744571 -1.150199 2.328607 0.997702 3.585941 10.152699 0.475539 1.277023 -0.709790 -0.002548 -0.010868 0.031825 0.033726 -0.004597 0.008364 -0.003191 -0.001972 0.047090 -0.013419 -0.005618 0.019037 1.842726 1.743788 0.236272 -0.296762 1.719825 -0.359989 2.064566 -0.000006 58 H 14.413619 7.206968 24.549119 0.119566 1.066585 0.81945229E+01 0.81725224E+02 1.782111 1.721280 -1.240573 2.296360 0.995248 3.701264 10.781796 0.452963 1.355847 -0.691981 0.007674 -0.036859 -0.001095 0.037665 0.004529 0.002929 -0.003124 -0.010010 -0.014359 -0.008538 -0.000869 0.009408 1.775734 1.563812 -0.183991 -0.010074 2.204986 0.178003 1.558404 0.000005 59 H 12.417821 7.935273 23.649720 0.117999 1.035840 0.77996406E+01 0.77113263E+02 1.763995 1.690096 -1.294529 2.258987 0.995655 3.822879 11.220643 0.451099 1.373344 -0.687254 -0.009807 -0.027311 -0.016449 0.033356 -0.000684 -0.000151 0.007337 -0.024370 -0.005842 -0.011231 -0.004922 0.016153 1.785320 1.809318 0.321724 0.352886 1.743801 0.299340 1.802843 0.000003 60 H 10.589358 7.569398 20.482869 0.136846 0.863226 0.59449078E+01 0.54935100E+02 1.576604 1.487261 -0.978455 2.436144 0.997368 3.413637 9.696233 0.475052 1.395277 -0.684329 -0.017272 -0.031972 0.004344 0.036598 0.008794 -0.007365 0.000732 -0.018286 0.000273 -0.015915 0.002883 0.013032 1.609814 1.500394 0.336586 -0.145239 1.953111 -0.185577 1.375938 -0.000001 61 H 11.661538 7.798656 18.453191 0.116985 0.961153 0.67498506E+01 0.63691633E+02 1.621273 1.528073 -0.971195 2.426065 0.997966 3.417826 9.469181 0.500371 1.297256 -0.704494 0.000502 -0.031739 -0.025117 0.040478 0.001864 -0.003381 0.005403 -0.015925 0.001799 -0.010163 -0.000422 0.010585 1.655258 1.275124 0.033406 -0.018496 1.875585 0.419277 1.815065 -0.000005 62 H 4.117750 5.215819 10.010554 0.118863 1.136006 0.82496809E+01 0.82960607E+02 1.906250 1.759707 -1.329474 2.251747 0.993293 3.872236 11.574220 0.432710 1.407585 -0.681011 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1.920967 1.813026 -0.972222 2.425942 0.997544 3.521390 10.005606 0.462218 1.294715 -0.708167 -0.003086 -0.012635 0.048564 0.050275 -0.005942 -0.009438 -0.002927 -0.000532 0.051877 -0.016972 -0.003400 0.020372 1.941160 1.598372 -0.047737 0.001795 1.794277 -0.373473 2.430833 -0.000008 66 H 21.649690 12.704896 28.463745 0.093103 1.371952 0.10594355E+02 0.11216239E+03 2.085041 1.940752 -1.260678 2.279300 0.994200 3.860279 11.417438 0.433947 1.333204 -0.698023 -0.009115 -0.020064 -0.040456 0.046069 0.004830 0.000464 0.001404 0.001284 0.058644 -0.014663 -0.004967 0.019631 2.126465 1.786773 0.176173 0.097932 2.225189 0.566042 2.367433 0.000008 67 H 15.854956 6.193070 28.263879 0.114405 1.080018 0.78947747E+01 0.78010266E+02 1.806233 1.695708 -1.104169 2.368410 0.996374 3.611653 10.474187 0.453838 1.365821 -0.690673 0.024568 0.007352 -0.042686 0.049797 0.001497 -0.006898 0.006472 -0.001442 0.023912 -0.010435 -0.002412 0.012847 1.842458 1.754358 0.145409 -0.405186 1.559472 -0.223953 2.213544 0.000006 68 H 15.039988 7.068192 32.054450 0.122389 0.943054 0.67094000E+01 0.63181669E+02 1.605439 1.528987 -0.825297 2.499927 0.999353 3.320049 9.173207 0.497787 1.306638 -0.703595 0.006333 0.021680 0.034633 0.041347 0.004146 -0.003288 0.005046 -0.003563 0.032155 -0.011292 -0.001221 0.012513 1.627152 1.402097 0.113564 0.103037 1.625547 0.413296 1.853813 -0.000004 69 H 20.872901 13.657993 32.250871 0.118803 1.089778 0.81230786E+01 0.79166201E+02 1.687073 1.622307 -0.817895 2.499265 0.999350 3.251973 8.747396 0.517261 1.215002 -0.726215 -0.020455 -0.003408 0.036099 0.041631 0.003616 -0.007198 0.005810 0.000371 0.039205 -0.013355 -0.002967 0.016322 1.685290 1.624471 0.100780 -0.335877 1.494421 -0.084050 1.936979 -0.000010 70 H 16.853049 3.770901 32.123370 0.134411 1.022823 0.73730277E+01 0.69999218E+02 1.604958 1.535458 -0.788252 2.519289 0.999741 3.120028 8.230339 0.538019 1.199116 -0.730041 0.006746 0.018526 0.030366 0.036205 0.010246 -0.004405 0.006736 -0.001626 0.034961 -0.018161 0.004089 0.014072 1.615898 1.392940 0.127308 0.148840 1.674095 0.382341 1.780659 -0.000009 71 H 9.132136 6.917340 28.815235 0.113565 0.943617 0.69832733E+01 0.67530174E+02 1.695689 1.628830 -1.329115 2.256152 0.992871 3.808317 11.255208 0.444573 1.424701 -0.677241 -0.002969 0.017758 -0.035715 0.039997 -0.005458 -0.000541 -0.004026 -0.006465 0.024891 -0.010823 0.000882 0.009941 1.712728 1.447768 -0.067660 -0.056545 1.506061 -0.282264 2.184355 0.000002 72 H 8.179722 6.883776 32.667834 0.088923 1.275339 0.95290721E+01 0.98287610E+02 1.984482 1.837311 -1.179809 2.313575 0.995091 3.812740 11.145959 0.447004 1.328453 -0.698355 -0.027953 0.014272 0.032152 0.044931 -0.003615 -0.012397 -0.001462 0.006924 0.024715 -0.012394 -0.004600 0.016994 2.048461 2.007394 -0.285847 -0.460115 1.784827 0.340775 2.353163 -0.000006 73 H 13.610560 4.622567 2.153734 0.092647 1.158483 0.86623198E+01 0.87543379E+02 1.878819 1.763884 -1.232431 2.292036 0.993900 3.819545 11.177529 0.449966 1.346905 -0.693559 0.041773 -0.003920 -0.009987 0.043129 -0.005588 0.000872 -0.005411 0.015539 -0.003404 -0.011394 0.000674 0.010720 1.915728 2.587114 -0.045281 -0.143996 1.527267 -0.037769 1.632804 -0.000005 74 H 10.648313 5.201690 29.239089 0.120239 0.991673 0.74396265E+01 0.73305946E+02 1.763947 1.688308 -1.494884 2.166922 0.992582 4.012519 12.085952 0.432648 1.436757 -0.673833 0.011793 -0.009498 -0.029134 0.032834 0.001459 -0.002775 0.002874 0.002324 0.037647 -0.008825 -0.004484 0.013309 1.791341 1.788826 -0.228960 -0.385676 1.628188 0.217527 1.957008 0.000002 75 H 13.430385 5.421584 32.071680 0.123485 1.175912 0.89373662E+01 0.90142649E+02 1.832740 1.744569 -1.150199 2.328607 0.997702 3.585938 10.152677 0.475540 1.277020 -0.709791 -0.010873 0.002526 0.031825 0.033726 -0.003578 0.000841 0.008912 -0.006101 0.047089 -0.013419 -0.005618 0.019037 1.842723 1.912085 0.153188 -0.454163 1.551523 -0.106749 2.064562 -0.000006 76 H 10.566928 8.319680 7.319249 0.119566 1.066580 0.81944701E+01 0.81724553E+02 1.782105 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12.308937 3.737277 11.327512 0.000005 307 O 13.287340 11.081101 17.062396 -0.676325 36.484110 0.57698436E+03 0.14113130E+05 8.650738 7.387027 0.591619 2.205220 0.998163 29.371587 77.798426 0.706058 0.354655 -1.142821 -0.082156 0.008137 0.050374 0.096713 0.029575 0.054799 -0.045262 -0.027007 -0.079215 -0.093786 0.041006 0.052779 9.497510 6.468656 2.044522 -1.712606 11.104177 -2.835712 10.919696 -0.000017 308 O 16.655901 7.373752 25.832055 -0.570694 29.788106 0.49492229E+03 0.11646195E+05 7.459388 6.811787 0.768069 2.271057 0.999387 28.091233 72.895407 0.740360 0.351574 -1.145728 -0.020492 0.002012 0.005403 0.021287 -0.014712 -0.089095 -0.027548 -0.181629 0.142924 -0.156723 0.057356 0.099367 7.617536 6.824002 -1.944041 0.034940 9.513931 -0.228990 6.514673 0.000020 309 O 19.811519 11.394858 29.242880 -0.709447 42.923687 0.70334651E+03 0.18166014E+05 9.878713 8.330889 0.080183 2.031824 0.996371 30.809789 85.212682 0.640872 0.370037 -1.125224 0.058596 0.063021 0.061891 0.105998 -0.075795 0.025059 -0.004217 0.008961 -0.005487 -0.077743 -0.004490 0.082233 10.999513 10.403086 3.712824 2.731949 12.175791 4.125739 10.419662 0.000008 310 O 13.762904 9.620091 9.174561 -0.773332 49.520256 0.77637850E+03 0.20497902E+05 10.710425 8.661502 0.189274 2.040034 0.998347 32.191101 89.221237 0.640215 0.362363 -1.134213 -0.097052 -0.085536 -0.077817 0.150967 0.012234 -0.014661 -0.028497 0.077477 0.188940 -0.077061 0.003912 0.073149 12.201403 12.984479 3.783348 5.017985 10.067740 3.337797 13.551989 0.000013 311 O 16.936703 8.425785 31.236376 -0.661302 43.362685 0.69610961E+03 0.17897110E+05 9.896227 8.290473 0.028892 2.029517 0.995999 29.923701 82.039351 0.643411 0.370265 -1.127287 -0.046465 -0.063253 -0.036693 0.086639 -0.082210 0.030022 0.001219 0.007273 0.018744 -0.090390 0.005496 0.084894 10.963636 9.515049 3.094871 2.942321 10.787593 4.418105 12.588266 -0.000006 312 O 19.446655 11.661073 31.415911 -0.706907 41.037848 0.67222140E+03 0.17136800E+05 9.505622 8.080970 0.164445 2.059698 0.997060 30.446808 83.184554 0.659542 0.364289 -1.131612 0.043413 0.064748 -0.055800 0.095868 -0.065327 -0.015266 -0.024608 0.051805 0.002417 -0.080923 0.011028 0.069895 10.427783 11.109108 3.436440 -3.574215 10.227695 -2.950639 9.946546 -0.000010 313 O 17.239816 8.108425 29.055764 -0.665607 43.173169 0.73750648E+03 0.19263367E+05 9.926993 8.597193 -0.099328 1.984362 0.994577 30.474879 84.586977 0.623966 0.375819 -1.121576 -0.058111 -0.063959 0.025665 0.090146 -0.072165 0.001272 -0.023056 0.044390 0.053949 -0.087532 0.016753 0.070780 10.744818 10.587385 2.740858 -3.042926 9.466821 -2.714609 12.180248 0.000005 314 O 16.162297 9.388341 33.975236 -0.632538 35.531221 0.55587043E+03 0.13461888E+05 8.509610 7.259462 0.732723 2.262725 0.998140 28.687975 75.451461 0.711389 0.355522 -1.142859 -0.057077 -0.041613 0.025115 0.074968 -0.033648 0.080112 0.006677 -0.073886 -0.000317 -0.107203 0.035155 0.072048 9.349158 8.272564 -1.563754 2.084324 7.288804 -3.069846 12.486105 -0.000015 315 O 16.442478 11.341420 31.500682 -0.657074 38.922165 0.64143166E+03 0.16161141E+05 9.217319 7.931431 0.131898 2.068709 0.995729 29.557889 80.280329 0.660999 0.367776 -1.128933 -0.074331 0.028559 -0.032030 0.085829 0.063638 -0.005967 -0.007758 0.014866 0.100984 -0.080931 0.028705 0.052226 10.074443 8.330299 -1.883894 2.331380 9.140104 -3.370608 12.752924 -0.000010 316 O 17.015148 10.923567 29.399672 -0.709072 47.470621 0.77992775E+03 0.20647130E+05 10.522118 8.781164 -0.014759 1.993228 0.996944 31.284727 87.267337 0.624050 0.370750 -1.125995 -0.088622 0.040424 0.051677 0.110266 0.088732 -0.020490 0.034997 -0.022158 -0.141322 -0.096430 -0.017595 0.114025 11.716927 12.605998 -4.926034 -2.720848 13.106333 3.185985 9.438450 0.000005 317 O 19.770179 8.671248 31.494135 -0.680780 43.615954 0.69352745E+03 0.17789809E+05 9.892579 8.218750 0.142991 2.066200 0.996021 29.858482 81.401993 0.653761 0.365241 -1.132692 0.058761 -0.061240 -0.037829 0.092920 0.079426 -0.031718 0.022839 -0.008388 -0.030091 -0.092700 0.007825 0.084875 11.156469 13.070329 -4.389667 -3.618560 10.256940 3.225420 10.142139 -0.000007 318 O 7.265453 8.507669 29.315245 -0.688561 40.619184 0.69316440E+03 0.17782475E+05 9.426514 8.220413 0.208679 2.084163 0.995788 30.081625 82.079813 0.653082 0.365580 -1.132155 0.073485 -0.042885 0.060784 0.104565 0.075003 0.015295 -0.007794 0.004432 0.015899 -0.080760 0.007906 0.072853 10.234654 10.252685 -2.868797 2.722284 9.123786 -2.928231 11.327491 0.000005 319 O 18.093980 8.423944 34.292266 -0.676327 36.484187 0.57698568E+03 0.14113170E+05 8.650747 7.387033 0.591620 2.205219 0.998164 29.371634 77.798566 0.706058 0.354655 -1.142822 -0.029073 -0.077270 0.050374 0.096713 0.007264 -0.016328 0.069173 0.063379 -0.079212 -0.093785 0.041006 0.052779 9.497523 11.818926 -0.596719 -3.300870 5.753927 -0.280406 10.919715 -0.000017 320 O 11.709060 10.256476 8.602185 -0.570694 29.787877 0.49491717E+03 0.11646042E+05 7.459340 6.811743 0.768085 2.271063 0.999387 28.091175 72.895110 0.740364 0.351573 -1.145729 -0.007268 -0.019264 0.005413 0.021289 -0.081041 -0.064141 -0.067694 0.087084 0.142915 -0.156720 0.057355 0.099365 7.617490 7.443488 -2.249864 -0.189861 8.894333 0.132698 6.514648 0.000020 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000020 The total net atomic charge of the unit cell is -0.000003 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= 59994 The rms potential error without charges in kcal/mol is= 10.71119 The rms potential error with partial charges in kcal/mol is= 4.92291 The RRMSE value at monopole order= 0.45960 The rms potential error with partial charges and cloud penetration in kcal/mol is= 4.93217 The RRMSE value at monopole order with cloud penetration is= 0.46047 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.07730 The RRMSE value at dipole order= 0.10058 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.08146 The RRMSE value at dipole order with cloud penetration= 0.10097 ****************************************************** 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.