172 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.549000 0.000000 0.000000 }, { 0.000000 12.141000 0.000000 }, { 0.000000 0.000000 26.717000 }] Ag 7.488230 3.403122 26.555362 0.543137 Ag 2.060770 3.403122 0.161638 0.543136 Ag 7.488230 9.473622 13.520138 0.543137 Ag 2.060770 9.473622 13.196862 0.543136 H 7.573312 5.544795 4.809060 0.109079 H 7.629651 5.492588 7.157484 0.143300 H 6.568757 1.631750 7.061303 0.129115 H 6.412154 1.732521 4.752954 0.117159 H 9.292132 2.491333 8.092579 0.139142 H 1.016969 0.953068 9.190648 0.133420 H 7.708908 0.710248 12.081427 0.124534 H 6.587855 2.358996 11.015419 0.125989 H 4.723890 4.545590 8.234179 0.132062 H 3.548408 6.205265 9.356293 0.134827 H 6.517193 6.420161 12.054710 0.126028 H 7.630606 4.760486 10.916566 0.139862 H 1.975688 5.544795 21.907940 0.109079 H 1.919349 5.492588 19.559516 0.143300 H 2.980243 1.631750 19.655697 0.129115 H 3.136847 1.732521 21.964046 0.117159 H 0.256868 2.491333 18.624421 0.139142 H 8.532032 0.953068 17.526352 0.133420 H 1.840092 0.710248 14.635573 0.124534 H 2.961145 2.358996 15.701581 0.125989 H 4.825110 4.545590 18.482821 0.132062 H 6.000592 6.205265 17.360707 0.134827 H 3.031808 6.420161 14.662290 0.126028 H 1.918394 4.760486 15.800434 0.139862 H 7.573312 11.615295 8.549440 0.109079 H 7.629651 11.563088 6.201016 0.143300 H 6.568757 7.702250 6.297197 0.129115 H 6.412154 7.803021 8.605546 0.117159 H 9.292132 8.561833 5.265921 0.139142 H 1.016969 7.023568 4.167852 0.133421 H 7.708908 6.780748 1.277073 0.124534 H 6.587855 8.429496 2.343081 0.125989 H 4.723890 10.616090 5.124321 0.132062 H 3.548408 0.134765 4.002207 0.134827 H 6.517193 0.349661 1.303790 0.126028 H 7.630606 10.830986 2.441934 0.139862 H 1.975688 11.615295 18.167560 0.109079 H 1.919349 11.563088 20.515984 0.143300 H 2.980243 7.702250 20.419803 0.129115 H 3.136847 7.803021 18.111454 0.117159 H 0.256868 8.561833 21.451079 0.139142 H 8.532032 7.023568 22.549148 0.133421 H 1.840092 6.780748 25.439927 0.124534 H 2.961145 8.429496 24.373919 0.125989 H 4.825110 10.616090 21.592679 0.132062 H 6.000592 0.134765 22.714793 0.134827 H 3.031808 0.349661 25.413210 0.126028 H 1.918394 10.830986 24.275066 0.139862 C 7.103501 3.717574 3.123217 0.335677 C 7.060531 3.660511 4.581965 0.052976 C 7.370873 4.759272 5.263249 -0.110114 C 7.390926 4.737418 6.671235 -0.167591 C 7.042388 3.547600 7.312443 0.209187 C 6.740639 2.429414 6.612457 -0.175574 C 6.689075 2.475550 5.239204 -0.066882 C 7.791029 2.606673 9.441788 0.217910 C 9.001842 2.155027 8.907448 -0.155557 C 0.210078 1.243238 9.551327 -0.088768 C 9.270169 0.715105 10.849774 0.021691 C 0.513736 11.945530 11.490982 0.283140 C 8.065085 1.097546 11.314649 -0.078044 C 7.383287 2.053043 10.644053 -0.183698 C 6.283242 4.557731 9.431101 0.219456 C 5.086752 4.936531 8.995614 -0.194255 C 4.373442 5.924808 9.682241 -0.083775 C 4.864261 6.471153 10.801683 0.026451 C 4.102250 7.489783 11.579148 0.336997 C 6.149556 6.043790 11.287933 -0.103322 C 6.815121 5.076152 10.598634 -0.153287 C 2.445499 3.717574 23.593783 0.335677 C 2.488469 3.660511 22.135034 0.052976 C 2.178127 4.759272 21.453751 -0.110114 C 2.158074 4.737418 20.045765 -0.167591 C 2.506613 3.547600 19.404557 0.209187 C 2.808361 2.429414 20.104542 -0.175574 C 2.859926 2.475550 21.477796 -0.066882 C 1.757971 2.606673 17.275212 0.217910 C 0.547158 2.155027 17.809552 -0.155557 C 9.338922 1.243238 17.165672 -0.088768 C 0.278831 0.715105 15.867226 0.021691 C 9.035264 11.945530 15.226018 0.283140 C 1.483915 1.097546 15.402350 -0.078044 C 2.165713 2.053043 16.072947 -0.183698 C 3.265758 4.557731 17.285899 0.219456 C 4.462248 4.936531 17.721386 -0.194255 C 5.175558 5.924808 17.034759 -0.083775 C 4.684739 6.471153 15.915317 0.026451 C 5.446750 7.489783 15.137852 0.336997 C 3.399444 6.043790 15.429067 -0.103322 C 2.733879 5.076152 16.118366 -0.153287 C 7.103501 9.788074 10.235283 0.335677 C 7.060531 9.731011 8.776535 0.052976 C 7.370873 10.829772 8.095251 -0.110114 C 7.390926 10.807918 6.687265 -0.167591 C 7.042388 9.618100 6.046057 0.209187 C 6.740639 8.499914 6.746042 -0.175574 C 6.689075 8.546050 8.119296 -0.066882 C 7.791029 8.677173 3.916712 0.217910 C 9.001842 8.225528 4.451052 -0.155557 C 0.210078 7.313738 3.807172 -0.088769 C 9.270169 6.785605 2.508726 0.021691 C 0.513736 5.875030 1.867518 0.283140 C 8.065085 7.168046 2.043851 -0.078044 C 7.383287 8.123543 2.714447 -0.183698 C 6.283242 10.628231 3.927399 0.219456 C 5.086752 11.007031 4.362886 -0.194255 C 4.373442 11.995308 3.676259 -0.083775 C 4.864261 0.400653 2.556817 0.026451 C 4.102250 1.419283 1.779352 0.336997 C 6.149556 -0.026710 2.070567 -0.103322 C 6.815121 11.146652 2.759866 -0.153287 C 2.445499 9.788074 16.481717 0.335677 C 2.488469 9.731011 17.940465 0.052976 C 2.178127 10.829772 18.621749 -0.110114 C 2.158074 10.807918 20.029735 -0.167591 C 2.506613 9.618100 20.670943 0.209187 C 2.808361 8.499914 19.970957 -0.175574 C 2.859926 8.546050 18.597704 -0.066882 C 1.757971 8.677173 22.800288 0.217910 C 0.547158 8.225528 22.265948 -0.155557 C 9.338922 7.313738 22.909827 -0.088769 C 0.278831 6.785605 24.208274 0.021691 C 9.035264 5.875030 24.849482 0.283140 C 1.483915 7.168046 24.673149 -0.078044 C 2.165713 8.123543 24.002553 -0.183698 C 3.265758 10.628231 22.789601 0.219456 C 4.462248 11.007031 22.354114 -0.194255 C 5.175558 11.995308 23.040741 -0.083775 C 4.684739 0.400653 24.160183 0.026451 C 5.446750 1.419283 24.937648 0.336997 C 3.399444 -0.026710 24.646432 -0.103322 C 2.733879 11.146652 23.957134 -0.153287 N 7.084403 3.749141 2.017133 -0.387237 N 7.002282 3.588880 8.747146 -0.168526 N 1.159249 11.157579 12.116159 -0.411185 N 3.476791 8.181820 12.148220 -0.374124 N 2.464597 3.749141 24.699866 -0.387237 N 2.546718 3.588880 17.969854 -0.168526 N 8.389751 11.157579 14.600840 -0.411185 N 6.072209 8.181820 14.568780 -0.374124 N 7.084403 9.819641 11.341366 -0.387237 N 7.002282 9.659380 4.611354 -0.168526 N 1.159249 5.087079 1.242340 -0.411185 N 3.476791 2.111320 1.210280 -0.374124 N 2.464597 9.819641 15.375634 -0.387237 N 2.546718 9.659380 22.105646 -0.168526 N 8.389751 5.087079 25.474659 -0.411185 N 6.072209 2.111320 25.506720 -0.374124 B 9.147942 0.576697 23.230431 1.115404 B 0.401058 0.576697 3.486569 1.115404 B 9.147942 6.647197 16.845068 1.115404 B 0.401058 6.647197 9.871931 1.115404 F 8.085138 1.320941 22.859065 -0.503710 F 0.398193 1.312442 24.034613 -0.509707 F 8.746884 11.626222 23.901028 -0.504164 F 0.299839 0.230679 22.137706 -0.497022 F 1.463862 1.320941 3.857935 -0.503710 F 9.150807 1.312442 2.682387 -0.509707 F 0.802116 11.626222 2.815972 -0.504164 F 9.249161 0.230679 4.579294 -0.497022 F 8.085138 7.391441 17.216435 -0.503710 F 0.398193 7.382942 16.040887 -0.509707 F 8.746884 5.555722 16.174472 -0.504164 F 0.299839 6.301179 17.937794 -0.497022 F 1.463862 7.391441 9.500565 -0.503710 F 9.150807 7.382942 10.676113 -0.509707 F 0.802116 5.555722 10.542528 -0.504164 F 9.249161 6.301179 8.779206 -0.497022 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 Ag 7.488230 3.403122 26.555362 0.543137 216.601868 0.41685625E+04 0.15624280E+06 28.360348 21.269033 1.242709 2.083789 0.999162 80.516695 211.705372 0.401561 0.406949 -1.181397 0.051832 -0.036021 -0.010362 0.063964 -0.016858 0.001996 -0.013206 -0.045951 0.042177 -0.035631 0.004159 0.031472 36.526753 32.538749 15.927199 -0.713274 35.413682 0.632588 41.627830 0.000011 2 Ag 2.060770 3.403122 0.161638 0.543136 216.601937 0.41685651E+04 0.15624293E+06 28.360356 21.269042 1.242708 2.083789 0.999162 80.516707 211.705429 0.401561 0.406949 -1.181397 -0.051832 -0.036021 0.010362 0.063964 0.016858 0.001996 0.013206 -0.045951 0.042178 -0.035631 0.004159 0.031472 36.526759 32.538762 -15.927209 -0.713274 35.413701 -0.632583 41.627814 0.000011 3 Ag 7.488230 9.473622 13.520138 0.543137 216.601849 0.41685625E+04 0.15624280E+06 28.360347 21.269033 1.242709 2.083789 0.999162 80.516694 211.705366 0.401561 0.406949 -1.181397 0.051832 -0.036021 0.010361 0.063964 -0.016858 -0.001996 0.013207 -0.045951 0.042178 -0.035631 0.004159 0.031472 36.526749 32.538751 15.927205 0.713273 35.413691 -0.632583 41.627806 0.000011 4 Ag 2.060770 9.473622 13.196862 0.543136 216.601955 0.41685654E+04 0.15624294E+06 28.360358 21.269042 1.242708 2.083789 0.999162 80.516707 211.705429 0.401561 0.406950 -1.181397 -0.051832 -0.036021 -0.010362 0.063964 0.016858 -0.001996 -0.013207 -0.045951 0.042178 -0.035631 0.004159 0.031472 36.526762 32.538763 -15.927206 0.713273 35.413697 0.632585 41.627827 0.000011 5 H 7.573312 5.544795 4.809060 0.109079 1.084970 0.76270938E+01 0.74623712E+02 1.785794 1.642303 -1.307841 2.255519 0.993414 3.762449 10.812950 0.472073 1.326108 -0.696667 0.006674 0.029099 -0.014760 0.033303 0.001314 0.002567 -0.001245 -0.018860 0.022451 -0.013596 0.005331 0.008265 1.863016 1.385719 0.259369 -0.155450 2.395089 -0.456511 1.808240 -0.000001 6 H 7.629651 5.492588 7.157484 0.143300 0.931539 0.64911839E+01 0.61570926E+02 1.681839 1.569583 -1.269971 2.299080 0.994742 3.590965 10.475083 0.453710 1.423232 -0.678123 0.016048 0.030931 0.019051 0.039714 0.004525 -0.001370 0.001304 -0.020728 0.011313 -0.013346 0.003749 0.009597 1.749243 1.364371 0.192374 0.123181 2.119082 0.374911 1.764275 -0.000001 7 H 6.568757 1.631750 7.061303 0.129115 1.104360 0.80463415E+01 0.79075256E+02 1.768998 1.661885 -1.010685 2.411553 0.997529 3.426129 9.584021 0.484205 1.287167 -0.708186 -0.004643 -0.031484 0.013703 0.034649 0.004899 -0.002927 -0.003147 -0.015854 0.006527 -0.010722 0.000603 0.010119 1.821335 1.372151 0.110767 -0.013042 2.360706 -0.316906 1.731147 -0.000001 8 H 6.412154 1.732521 4.752954 0.117159 0.994589 0.68719068E+01 0.66031217E+02 1.744105 1.604404 -1.278023 2.281792 0.993602 3.722744 10.883386 0.453787 1.404694 -0.681240 -0.006903 -0.033370 -0.017725 0.038411 0.004372 -0.001129 0.001338 -0.019400 0.018771 -0.013864 0.005716 0.008147 1.830516 1.460201 0.285868 0.208791 2.202115 0.509617 1.829233 -0.000000 9 H 9.292132 2.491333 8.092579 0.139142 1.023003 0.74479952E+01 0.71219961E+02 1.639601 1.569928 -0.792900 2.521287 0.999813 3.139153 8.437553 0.516170 1.240941 -0.720457 0.019578 0.013362 -0.032119 0.039918 -0.003837 -0.013040 -0.006284 0.006091 0.012766 -0.015446 -0.000533 0.015980 1.660948 1.473642 0.004369 -0.128987 1.526587 -0.310043 1.982616 -0.000001 10 H 1.016969 0.953068 9.190648 0.133420 0.981716 0.68572863E+01 0.63313209E+02 1.505406 1.436789 -0.768820 2.532547 0.999763 2.936264 7.399091 0.587623 1.128925 -0.748390 0.036843 -0.010371 -0.022871 0.044587 -0.009996 -0.009702 -0.006916 0.011170 0.008800 -0.018623 0.004905 0.013718 1.521572 1.856232 -0.239242 -0.197692 1.359980 0.045362 1.348503 -0.000001 11 H 7.708908 0.710248 12.081427 0.124534 1.124515 0.81011071E+01 0.79347863E+02 1.756095 1.642081 -1.009295 2.412912 0.997433 3.361946 9.235552 0.501002 1.248176 -0.717257 -0.019811 -0.013511 0.031865 0.039880 -0.007585 -0.010108 -0.005934 0.015085 0.000028 -0.016619 0.001627 0.014993 1.802597 1.520326 0.076162 -0.206172 1.694909 -0.428427 2.192555 0.000002 12 H 6.587855 2.358996 11.015419 0.125989 1.031843 0.74491519E+01 0.70460093E+02 1.568699 1.505021 -0.893894 2.461780 0.999114 3.130769 8.076065 0.567885 1.140275 -0.743937 -0.030136 0.009754 0.020721 0.037851 -0.005562 -0.010374 -0.007149 0.016129 0.016539 -0.017367 0.001522 0.015845 1.590023 1.804097 -0.317882 -0.219100 1.550283 0.026603 1.415689 0.000001 13 H 4.723890 4.545590 8.234179 0.132062 1.022103 0.73551138E+01 0.69446730E+02 1.571081 1.506510 -0.871340 2.475140 0.999379 3.092661 8.007032 0.560606 1.157140 -0.740179 -0.021008 -0.014654 -0.027239 0.037390 -0.005038 0.013621 0.009458 0.008920 -0.000220 -0.019132 0.002805 0.016327 1.584498 1.510629 0.046387 0.178147 1.459715 0.318919 1.783151 -0.000002 14 H 3.548408 6.205265 9.356293 0.134827 1.065697 0.73877248E+01 0.71064891E+02 1.722030 1.586872 -1.058358 2.392191 0.997742 3.371509 9.329001 0.498147 1.278217 -0.709464 -0.037107 0.009783 -0.015949 0.041557 -0.002898 0.007679 0.007963 0.001392 0.015745 -0.012477 0.000309 0.012168 1.798690 2.470563 -0.353011 0.224639 1.473880 -0.027674 1.451628 -0.000000 15 H 6.517193 6.420161 12.054710 0.126028 1.077560 0.77663478E+01 0.76223045E+02 1.789991 1.671530 -1.053509 2.395175 0.996659 3.505853 10.044808 0.462588 1.349095 -0.694660 0.025631 0.011709 0.032458 0.042983 -0.008246 0.010614 0.004175 0.012464 0.010728 -0.016233 0.001123 0.015110 1.846639 1.614445 0.085800 0.205358 1.668735 0.425364 2.256736 0.000002 16 H 7.630606 4.760486 10.916566 0.139862 1.089004 0.81602460E+01 0.80875195E+02 1.787373 1.702579 -1.121661 2.369938 0.996214 3.465518 9.893493 0.463929 1.332117 -0.698677 0.036106 -0.004038 0.017408 0.040286 -0.006598 0.010615 0.004280 0.010546 0.024828 -0.015945 0.000034 0.015911 1.826092 2.164942 -0.319633 0.212742 1.759014 -0.018126 1.554319 0.000001 17 H 1.975688 5.544795 21.907940 0.109079 1.084970 0.76270987E+01 0.74623767E+02 1.785794 1.642303 -1.307841 2.255519 0.993414 3.762450 10.812951 0.472073 1.326107 -0.696668 -0.006674 0.029099 0.014760 0.033303 -0.001314 0.002567 0.001245 -0.018860 0.022451 -0.013596 0.005331 0.008265 1.863016 1.385719 -0.259369 -0.155450 2.395090 0.456511 1.808240 -0.000001 18 H 1.919349 5.492588 19.559516 0.143300 0.931539 0.64911830E+01 0.61570918E+02 1.681839 1.569583 -1.269971 2.299080 0.994742 3.590965 10.475084 0.453710 1.423233 -0.678123 -0.016048 0.030931 -0.019051 0.039714 -0.004525 -0.001370 -0.001304 -0.020728 0.011313 -0.013346 0.003749 0.009597 1.749243 1.364371 -0.192374 0.123181 2.119082 -0.374911 1.764275 -0.000001 19 H 2.980243 1.631750 19.655697 0.129115 1.104360 0.80463381E+01 0.79075215E+02 1.768998 1.661885 -1.010685 2.411553 0.997529 3.426129 9.584021 0.484205 1.287167 -0.708186 0.004643 -0.031484 -0.013703 0.034649 -0.004899 -0.002927 0.003147 -0.015854 0.006527 -0.010722 0.000603 0.010119 1.821334 1.372151 -0.110767 -0.013042 2.360706 0.316906 1.731146 -0.000001 20 H 3.136847 1.732521 21.964046 0.117159 0.994589 0.68719049E+01 0.66031199E+02 1.744105 1.604404 -1.278024 2.281792 0.993602 3.722744 10.883388 0.453787 1.404694 -0.681240 0.006903 -0.033370 0.017725 0.038411 -0.004372 -0.001129 -0.001338 -0.019400 0.018771 -0.013864 0.005716 0.008147 1.830516 1.460201 -0.285868 0.208791 2.202115 -0.509617 1.829233 -0.000000 21 H 0.256868 2.491333 18.624421 0.139142 1.023003 0.74479953E+01 0.71219964E+02 1.639601 1.569928 -0.792900 2.521287 0.999813 3.139153 8.437554 0.516170 1.240942 -0.720457 -0.019578 0.013362 0.032119 0.039918 0.003837 -0.013040 0.006284 0.006091 0.012766 -0.015446 -0.000533 0.015980 1.660949 1.473643 -0.004369 -0.128987 1.526587 0.310043 1.982616 -0.000001 22 H 8.532032 0.953068 17.526352 0.133420 0.981716 0.68572848E+01 0.63313188E+02 1.505405 1.436788 -0.768820 2.532547 0.999763 2.936265 7.399092 0.587624 1.128924 -0.748390 -0.036843 -0.010371 0.022871 0.044587 0.009996 -0.009702 0.006916 0.011170 0.008800 -0.018623 0.004905 0.013718 1.521571 1.856230 0.239241 -0.197693 1.359979 -0.045362 1.348503 -0.000001 23 H 1.840092 0.710248 14.635573 0.124534 1.124514 0.81011024E+01 0.79347806E+02 1.756094 1.642080 -1.009295 2.412912 0.997433 3.361946 9.235552 0.501002 1.248176 -0.717257 0.019811 -0.013511 -0.031865 0.039880 0.007585 -0.010108 0.005934 0.015085 0.000028 -0.016619 0.001627 0.014993 1.802596 1.520326 -0.076162 -0.206172 1.694909 0.428427 2.192554 0.000002 24 H 2.961145 2.358996 15.701581 0.125989 1.031843 0.74491517E+01 0.70460091E+02 1.568699 1.505021 -0.893894 2.461780 0.999114 3.130769 8.076065 0.567885 1.140275 -0.743937 0.030136 0.009754 -0.020721 0.037851 0.005562 -0.010374 0.007149 0.016129 0.016539 -0.017367 0.001522 0.015845 1.590023 1.804096 0.317881 -0.219100 1.550283 -0.026603 1.415689 0.000001 25 H 4.825110 4.545590 18.482821 0.132062 1.022103 0.73551117E+01 0.69446702E+02 1.571080 1.506509 -0.871340 2.475141 0.999379 3.092661 8.007030 0.560607 1.157139 -0.740179 0.021008 -0.014654 0.027239 0.037390 0.005038 0.013621 -0.009458 0.008920 -0.000220 -0.019132 0.002805 0.016327 1.584498 1.510629 -0.046387 0.178146 1.459715 -0.318919 1.783150 -0.000002 26 H 6.000592 6.205265 17.360707 0.134827 1.065697 0.73877254E+01 0.71064895E+02 1.722029 1.586872 -1.058358 2.392191 0.997742 3.371509 9.328999 0.498147 1.278216 -0.709464 0.037107 0.009783 0.015949 0.041557 0.002898 0.007679 -0.007963 0.001392 0.015745 -0.012477 0.000309 0.012168 1.798690 2.470562 0.353011 0.224639 1.473880 0.027674 1.451627 -0.000000 27 H 3.031808 6.420161 14.662290 0.126028 1.077560 0.77663443E+01 0.76222996E+02 1.789990 1.671529 -1.053509 2.395176 0.996659 3.505853 10.044804 0.462588 1.349094 -0.694660 -0.025631 0.011709 -0.032458 0.042983 0.008246 0.010614 -0.004175 0.012464 0.010728 -0.016233 0.001123 0.015110 1.846637 1.614443 -0.085800 0.205357 1.668734 -0.425363 2.256735 0.000002 28 H 1.918394 4.760486 15.800434 0.139862 1.089004 0.81602452E+01 0.80875181E+02 1.787372 1.702578 -1.121660 2.369938 0.996214 3.465518 9.893491 0.463929 1.332116 -0.698677 -0.036106 -0.004038 -0.017408 0.040286 0.006598 0.010615 -0.004280 0.010546 0.024828 -0.015945 0.000034 0.015911 1.826091 2.164942 0.319632 0.212742 1.759014 0.018126 1.554318 0.000001 29 H 7.573312 11.615295 8.549440 0.109079 1.084970 0.76270938E+01 0.74623712E+02 1.785794 1.642303 -1.307841 2.255519 0.993414 3.762449 10.812950 0.472073 1.326108 -0.696667 0.006674 0.029099 0.014760 0.033303 0.001314 -0.002567 0.001245 -0.018860 0.022451 -0.013596 0.005331 0.008265 1.863016 1.385719 0.259369 0.155450 2.395089 0.456511 1.808240 -0.000001 30 H 7.629651 11.563088 6.201016 0.143300 0.931539 0.64911839E+01 0.61570926E+02 1.681839 1.569583 -1.269971 2.299080 0.994742 3.590965 10.475083 0.453710 1.423232 -0.678123 0.016048 0.030931 -0.019051 0.039714 0.004525 0.001370 -0.001304 -0.020728 0.011313 -0.013346 0.003749 0.009597 1.749243 1.364371 0.192374 -0.123181 2.119082 -0.374911 1.764275 -0.000001 31 H 6.568757 7.702250 6.297197 0.129115 1.104360 0.80463393E+01 0.79075231E+02 1.768998 1.661885 -1.010685 2.411553 0.997529 3.426129 9.584021 0.484205 1.287167 -0.708186 -0.004643 -0.031484 -0.013703 0.034649 0.004899 0.002927 0.003147 -0.015854 0.006527 -0.010722 0.000603 0.010119 1.821335 1.372151 0.110767 0.013042 2.360706 0.316906 1.731146 -0.000001 32 H 6.412154 7.803021 8.605546 0.117159 0.994588 0.68719056E+01 0.66031206E+02 1.744105 1.604404 -1.278024 2.281792 0.993602 3.722744 10.883387 0.453787 1.404694 -0.681240 -0.006903 -0.033370 0.017725 0.038411 0.004372 0.001129 -0.001338 -0.019400 0.018771 -0.013864 0.005716 0.008147 1.830516 1.460201 0.285867 -0.208790 2.202115 -0.509617 1.829232 -0.000000 33 H 9.292132 8.561833 5.265921 0.139142 1.023003 0.74479928E+01 0.71219932E+02 1.639600 1.569928 -0.792900 2.521287 0.999813 3.139153 8.437553 0.516170 1.240941 -0.720457 0.019578 0.013362 0.032119 0.039918 -0.003837 0.013040 0.006284 0.006091 0.012766 -0.015446 -0.000533 0.015980 1.660948 1.473642 0.004369 0.128988 1.526586 0.310042 1.982616 -0.000001 34 H 1.016969 7.023568 4.167852 0.133421 0.981715 0.68572814E+01 0.63313150E+02 1.505405 1.436788 -0.768820 2.532547 0.999763 2.936263 7.399087 0.587624 1.128924 -0.748390 0.036843 -0.010371 0.022871 0.044587 -0.009996 0.009702 0.006916 0.011170 0.008800 -0.018623 0.004905 0.013718 1.521570 1.856230 -0.239241 0.197692 1.359979 -0.045362 1.348503 -0.000001 35 H 7.708908 6.780748 1.277073 0.124534 1.124515 0.81011071E+01 0.79347863E+02 1.756095 1.642081 -1.009295 2.412912 0.997433 3.361946 9.235552 0.501002 1.248176 -0.717257 -0.019811 -0.013511 -0.031865 0.039880 -0.007585 0.010108 0.005934 0.015085 0.000028 -0.016619 0.001627 0.014993 1.802597 1.520326 0.076162 0.206172 1.694909 0.428427 2.192555 0.000002 36 H 6.587855 8.429496 2.343081 0.125989 1.031843 0.74491514E+01 0.70460085E+02 1.568699 1.505021 -0.893894 2.461780 0.999114 3.130769 8.076064 0.567885 1.140274 -0.743937 -0.030136 0.009754 -0.020721 0.037851 -0.005562 0.010374 0.007149 0.016129 0.016539 -0.017367 0.001522 0.015845 1.590022 1.804096 -0.317881 0.219100 1.550283 -0.026603 1.415688 0.000001 37 H 4.723890 10.616090 5.124321 0.132062 1.022103 0.73551084E+01 0.69446665E+02 1.571080 1.506509 -0.871339 2.475141 0.999379 3.092660 8.007028 0.560606 1.157140 -0.740179 -0.021008 -0.014654 0.027239 0.037390 -0.005038 -0.013621 -0.009458 0.008920 -0.000220 -0.019132 0.002805 0.016327 1.584498 1.510629 0.046387 -0.178147 1.459715 -0.318919 1.783150 -0.000002 38 H 3.548408 0.134765 4.002207 0.134827 1.065697 0.73877242E+01 0.71064880E+02 1.722029 1.586872 -1.058358 2.392191 0.997742 3.371509 9.328999 0.498147 1.278216 -0.709464 -0.037107 0.009783 0.015949 0.041557 -0.002898 -0.007679 -0.007963 0.001392 0.015745 -0.012477 0.000309 0.012168 1.798690 2.470562 -0.353011 -0.224639 1.473880 0.027674 1.451627 -0.000000 39 H 6.517193 0.349661 1.303790 0.126028 1.077560 0.77663478E+01 0.76223045E+02 1.789991 1.671530 -1.053509 2.395175 0.996659 3.505853 10.044808 0.462588 1.349095 -0.694660 0.025631 0.011709 -0.032458 0.042983 -0.008246 -0.010614 -0.004175 0.012464 0.010728 -0.016233 0.001123 0.015110 1.846639 1.614445 0.085800 -0.205358 1.668735 -0.425364 2.256736 0.000002 40 H 7.630606 10.830986 2.441934 0.139862 1.089004 0.81602446E+01 0.80875178E+02 1.787373 1.702578 -1.121661 2.369938 0.996214 3.465518 9.893493 0.463929 1.332117 -0.698677 0.036106 -0.004038 -0.017408 0.040286 -0.006598 -0.010615 -0.004280 0.010546 0.024828 -0.015945 0.000034 0.015911 1.826092 2.164942 -0.319633 -0.212742 1.759014 0.018126 1.554319 0.000001 41 H 1.975688 11.615295 18.167560 0.109079 1.084970 0.76270985E+01 0.74623765E+02 1.785794 1.642303 -1.307841 2.255519 0.993414 3.762450 10.812951 0.472073 1.326107 -0.696668 -0.006674 0.029099 -0.014760 0.033303 -0.001314 -0.002567 -0.001245 -0.018860 0.022451 -0.013596 0.005331 0.008265 1.863016 1.385719 -0.259369 0.155450 2.395089 -0.456511 1.808240 -0.000001 42 H 1.919349 11.563088 20.515984 0.143300 0.931539 0.64911842E+01 0.61570932E+02 1.681840 1.569583 -1.269971 2.299080 0.994742 3.590965 10.475084 0.453710 1.423232 -0.678123 -0.016048 0.030931 0.019051 0.039714 -0.004525 0.001370 0.001304 -0.020728 0.011313 -0.013346 0.003749 0.009597 1.749243 1.364372 -0.192374 -0.123181 2.119082 0.374911 1.764275 -0.000001 43 H 2.980243 7.702250 20.419803 0.129115 1.104360 0.80463415E+01 0.79075257E+02 1.768998 1.661885 -1.010685 2.411553 0.997529 3.426129 9.584021 0.484205 1.287167 -0.708186 0.004643 -0.031484 0.013703 0.034649 -0.004899 0.002927 -0.003147 -0.015854 0.006527 -0.010722 0.000603 0.010119 1.821335 1.372151 -0.110767 0.013042 2.360706 -0.316906 1.731147 -0.000001 44 H 3.136847 7.803021 18.111454 0.117159 0.994588 0.68719042E+01 0.66031192E+02 1.744105 1.604405 -1.278024 2.281792 0.993602 3.722744 10.883389 0.453787 1.404695 -0.681240 0.006903 -0.033370 -0.017725 0.038411 -0.004372 0.001129 0.001338 -0.019400 0.018771 -0.013864 0.005716 0.008147 1.830516 1.460201 -0.285868 -0.208791 2.202115 0.509618 1.829233 -0.000000 45 H 0.256868 8.561833 21.451079 0.139142 1.023003 0.74479945E+01 0.71219957E+02 1.639601 1.569928 -0.792900 2.521287 0.999813 3.139153 8.437555 0.516169 1.240942 -0.720457 -0.019578 0.013362 -0.032119 0.039918 0.003837 0.013040 -0.006284 0.006091 0.012766 -0.015446 -0.000533 0.015980 1.660949 1.473643 -0.004369 0.128988 1.526587 -0.310042 1.982617 -0.000001 46 H 8.532032 7.023568 22.549148 0.133421 0.981715 0.68572781E+01 0.63313114E+02 1.505405 1.436788 -0.768820 2.532547 0.999763 2.936264 7.399090 0.587624 1.128924 -0.748390 -0.036843 -0.010371 -0.022871 0.044587 0.009996 0.009702 -0.006916 0.011170 0.008800 -0.018623 0.004905 0.013718 1.521570 1.856230 0.239241 0.197692 1.359979 0.045362 1.348502 -0.000001 47 H 1.840092 6.780748 25.439927 0.124534 1.124515 0.81011072E+01 0.79347859E+02 1.756094 1.642080 -1.009295 2.412912 0.997433 3.361946 9.235550 0.501002 1.248175 -0.717257 0.019811 -0.013511 0.031865 0.039880 0.007585 0.010108 -0.005934 0.015085 0.000028 -0.016619 0.001627 0.014993 1.802596 1.520326 -0.076162 0.206172 1.694909 -0.428427 2.192554 0.000002 48 H 2.961145 8.429496 24.373919 0.125989 1.031843 0.74491514E+01 0.70460085E+02 1.568699 1.505021 -0.893894 2.461780 0.999114 3.130769 8.076064 0.567885 1.140274 -0.743937 0.030136 0.009754 0.020721 0.037851 0.005562 0.010374 -0.007149 0.016129 0.016539 -0.017367 0.001522 0.015845 1.590023 1.804096 0.317881 0.219100 1.550283 0.026603 1.415689 0.000001 49 H 4.825110 10.616090 21.592679 0.132062 1.022103 0.73551106E+01 0.69446689E+02 1.571080 1.506509 -0.871339 2.475141 0.999379 3.092661 8.007030 0.560607 1.157139 -0.740179 0.021008 -0.014654 -0.027239 0.037390 0.005038 -0.013621 0.009458 0.008920 -0.000220 -0.019132 0.002805 0.016327 1.584498 1.510629 -0.046387 -0.178146 1.459715 0.318919 1.783150 -0.000002 50 H 6.000592 0.134765 22.714793 0.134827 1.065697 0.73877239E+01 0.71064878E+02 1.722030 1.586872 -1.058358 2.392191 0.997742 3.371509 9.329000 0.498147 1.278216 -0.709464 0.037107 0.009783 -0.015949 0.041557 0.002898 -0.007679 0.007963 0.001392 0.015745 -0.012477 0.000309 0.012168 1.798690 2.470563 0.353011 -0.224639 1.473880 -0.027674 1.451627 -0.000000 51 H 3.031808 0.349661 25.413210 0.126028 1.077561 0.77663510E+01 0.76223077E+02 1.789991 1.671530 -1.053509 2.395176 0.996659 3.505853 10.044805 0.462588 1.349094 -0.694660 -0.025631 0.011709 0.032458 0.042983 0.008246 -0.010614 0.004175 0.012464 0.010728 -0.016233 0.001123 0.015110 1.846638 1.614444 -0.085799 -0.205357 1.668734 0.425364 2.256737 0.000002 52 H 1.918394 10.830986 24.275066 0.139862 1.089005 0.81602454E+01 0.80875184E+02 1.787372 1.702578 -1.121660 2.369938 0.996214 3.465518 9.893491 0.463929 1.332116 -0.698677 -0.036106 -0.004038 0.017408 0.040286 0.006598 -0.010615 0.004280 0.010546 0.024828 -0.015945 0.000034 0.015911 1.826091 2.164942 0.319633 -0.212742 1.759014 -0.018126 1.554318 0.000001 53 C 7.103501 3.717574 3.123217 0.335677 35.106516 0.31151134E+03 0.67840721E+04 9.781223 6.349673 0.037876 2.061702 0.998671 23.886328 67.577542 0.579468 0.485356 -1.017267 0.019881 -0.016795 0.045937 0.052797 0.010558 0.007779 0.013433 -0.045964 -0.371538 -0.125014 0.036768 0.088247 12.434702 5.441137 0.200699 -0.348276 6.148525 -0.032272 25.714445 -0.000001 54 C 7.060531 3.660511 4.581965 0.052976 36.187649 0.38245341E+03 0.86583738E+04 9.436646 6.506559 0.086690 2.053440 0.999195 25.852806 71.585998 0.651768 0.415103 -1.071140 0.020274 -0.014879 0.004341 0.025520 -0.000569 -0.000815 -0.002069 -0.007029 0.142335 -0.027296 -0.020221 0.047517 11.607851 5.073610 1.679625 -0.215363 11.372699 0.533744 18.377242 -0.000001 55 C 7.370873 4.759272 5.263249 -0.110114 34.343717 0.41268295E+03 0.96126052E+04 9.264145 6.824173 0.097170 2.009301 0.999575 29.110575 84.327834 0.621393 0.423170 -1.055964 0.014722 -0.012481 0.042838 0.046986 -0.009015 0.002726 -0.014054 0.018418 -0.056527 -0.026372 0.002430 0.023942 10.902117 4.936820 1.695440 0.032192 11.858379 0.999931 15.911153 -0.000003 56 C 7.390926 4.737418 6.671235 -0.167591 36.337653 0.46582206E+03 0.11170150E+05 9.671450 7.288748 -0.000770 1.980646 0.998390 29.843481 87.362350 0.597242 0.427678 -1.054472 0.023947 0.006863 -0.037492 0.045013 0.000931 0.005617 0.015386 0.031540 -0.015429 -0.025244 0.004896 0.020348 11.345901 5.227970 1.575173 -0.286129 11.875520 -0.675032 16.934214 -0.000004 57 C 7.042388 3.547600 7.312443 0.209187 34.217507 0.37286036E+03 0.84295229E+04 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0.173390 -0.101810 0.042631 0.059179 14.421314 10.329559 -7.099482 -0.629756 15.721611 1.293871 17.212773 -0.000002 139 N 1.159249 11.157579 12.116159 -0.411185 59.751247 0.65931269E+03 0.16800612E+05 12.405820 8.232834 0.565136 2.140157 0.999609 31.577586 87.511366 0.623496 0.385513 -1.110779 0.010318 -0.026553 0.000778 0.028498 0.040344 -0.055272 0.050552 0.016481 0.057911 -0.098014 0.029503 0.068511 16.496197 15.132437 -9.292577 7.337347 19.151350 -8.537276 15.204804 0.000003 140 N 3.476791 8.181820 12.148220 -0.374124 50.200604 0.55147124E+03 0.13503040E+05 11.230582 7.644292 0.554453 2.168355 0.999252 29.858165 82.383161 0.629527 0.397359 -1.097172 -0.044233 0.019806 0.001133 0.048478 0.066667 0.060555 -0.058687 0.030970 0.031199 -0.125378 0.053376 0.072002 14.574022 15.276310 -8.053654 -6.773925 14.842094 6.864474 13.603661 0.000002 141 N 2.464597 3.749141 24.699866 -0.387237 47.700703 0.57304067E+03 0.14160217E+05 10.827752 7.794378 0.505071 2.147812 0.998443 30.283362 83.819890 0.623466 0.397566 -1.097509 -0.009634 -0.020502 0.031165 0.038528 0.003013 -0.006240 -0.008556 -0.009730 -0.375448 -0.125732 0.056923 0.068809 13.338293 6.883706 -0.493814 -0.410602 7.627905 -0.095557 25.503269 0.000002 142 N 2.546718 3.588880 17.969854 -0.168526 45.199301 0.43872070E+03 0.10145999E+05 10.596331 6.707080 -0.244595 1.979579 0.997613 25.812367 69.231819 0.688794 0.384512 -1.106142 -0.010874 0.020861 0.004107 0.023880 0.071835 0.005614 0.001086 -0.024015 0.173390 -0.101810 0.042631 0.059179 14.421310 10.329555 7.099479 -0.629753 15.721606 -1.293871 17.212768 -0.000002 143 N 8.389751 11.157579 14.600840 -0.411185 59.751277 0.65931314E+03 0.16800626E+05 12.405825 8.232836 0.565135 2.140157 0.999609 31.577589 87.511378 0.623496 0.385513 -1.110779 -0.010318 -0.026553 -0.000778 0.028498 -0.040344 -0.055272 -0.050552 0.016481 0.057911 -0.098014 0.029503 0.068511 16.496203 15.132439 9.292578 7.337352 19.151354 8.537282 15.204816 0.000003 144 N 6.072209 8.181820 14.568780 -0.374124 50.200618 0.55147143E+03 0.13503046E+05 11.230584 7.644294 0.554453 2.168354 0.999252 29.858170 82.383179 0.629527 0.397359 -1.097172 0.044233 0.019806 -0.001133 0.048478 -0.066667 0.060555 0.058687 0.030970 0.031199 -0.125378 0.053376 0.072002 14.574025 15.276313 8.053656 -6.773927 14.842097 -6.864476 13.603664 0.000002 145 N 7.084403 9.819641 11.341366 -0.387237 47.700726 0.57304077E+03 0.14160220E+05 10.827756 7.794379 0.505071 2.147812 0.998443 30.283363 83.819896 0.623466 0.397566 -1.097509 0.009634 -0.020502 0.031165 0.038528 -0.003013 0.006240 -0.008556 -0.009730 -0.375448 -0.125732 0.056923 0.068809 13.338300 6.883707 0.493814 0.410602 7.627907 -0.095557 25.503285 0.000003 146 N 7.002282 9.659380 4.611354 -0.168526 45.199303 0.43872074E+03 0.10146000E+05 10.596331 6.707080 -0.244595 1.979579 0.997613 25.812368 69.231821 0.688794 0.384512 -1.106143 0.010874 0.020861 0.004107 0.023880 -0.071835 -0.005614 0.001086 -0.024015 0.173390 -0.101810 0.042631 0.059179 14.421310 10.329556 -7.099480 0.629756 15.721606 -1.293872 17.212768 -0.000002 147 N 1.159249 5.087079 1.242340 -0.411185 59.751253 0.65931282E+03 0.16800616E+05 12.405821 8.232834 0.565136 2.140157 0.999609 31.577583 87.511352 0.623496 0.385512 -1.110780 0.010318 -0.026553 -0.000778 0.028498 0.040344 0.055272 -0.050552 0.016481 0.057911 -0.098014 0.029503 0.068511 16.496198 15.132435 -9.292575 -7.337349 19.151349 8.537279 15.204811 0.000003 148 N 3.476791 2.111320 1.210280 -0.374124 50.200601 0.55147123E+03 0.13503039E+05 11.230581 7.644292 0.554453 2.168355 0.999252 29.858165 82.383160 0.629527 0.397359 -1.097172 -0.044233 0.019806 -0.001133 0.048478 0.066667 -0.060555 0.058687 0.030970 0.031199 -0.125378 0.053376 0.072002 14.574021 15.276309 -8.053653 6.773924 14.842094 -6.864473 13.603659 0.000002 149 N 2.464597 9.819641 15.375634 -0.387237 47.700718 0.57304066E+03 0.14160216E+05 10.827754 7.794377 0.505072 2.147813 0.998443 30.283361 83.819886 0.623466 0.397566 -1.097509 -0.009634 -0.020502 -0.031165 0.038528 0.003013 0.006240 0.008556 -0.009730 -0.375448 -0.125732 0.056923 0.068809 13.338298 6.883706 -0.493814 0.410602 7.627906 0.095557 25.503280 0.000003 150 N 2.546718 9.659380 22.105646 -0.168526 45.199306 0.43872069E+03 0.10145999E+05 10.596331 6.707080 -0.244594 1.979579 0.997613 25.812367 69.231816 0.688794 0.384512 -1.106143 -0.010874 0.020861 -0.004107 0.023880 0.071835 -0.005614 -0.001086 -0.024015 0.173391 -0.101810 0.042631 0.059179 14.421311 10.329557 7.099481 0.629753 15.721608 1.293871 17.212769 -0.000002 151 N 8.389751 5.087079 25.474659 -0.411185 59.751254 0.65931277E+03 0.16800615E+05 12.405821 8.232834 0.565136 2.140157 0.999609 31.577588 87.511373 0.623496 0.385513 -1.110779 -0.010318 -0.026553 0.000778 0.028498 -0.040344 0.055272 0.050552 0.016481 0.057911 -0.098014 0.029503 0.068511 16.496199 15.132439 9.292578 -7.337348 19.151351 -8.537278 15.204807 0.000003 152 N 6.072209 2.111320 25.506720 -0.374124 50.200621 0.55147141E+03 0.13503045E+05 11.230585 7.644294 0.554453 2.168354 0.999252 29.858169 82.383178 0.629527 0.397359 -1.097172 0.044233 0.019806 0.001133 0.048478 -0.066667 -0.060555 -0.058687 0.030970 0.031199 -0.125378 0.053376 0.072002 14.574027 15.276315 8.053657 6.773929 14.842099 6.864478 13.603668 0.000002 153 B 9.147942 0.576697 23.230431 1.115404 13.035258 0.15988106E+03 0.30787072E+04 6.235164 5.370258 -0.758125 1.846879 0.999690 18.202471 55.851997 0.470230 0.676433 -0.896231 0.000773 -0.000125 0.001564 0.001749 -0.002556 -0.001678 -0.000193 0.008821 -0.008885 -0.004062 -0.002769 0.006831 6.578650 7.686543 -0.129162 -0.467281 6.107841 0.133892 5.941567 0.000000 154 B 0.401058 0.576697 3.486569 1.115404 13.035258 0.15988105E+03 0.30787071E+04 6.235163 5.370258 -0.758125 1.846879 0.999690 18.202471 55.851997 0.470230 0.676433 -0.896231 -0.000773 -0.000125 -0.001564 0.001749 0.002556 -0.001678 0.000193 0.008821 -0.008885 -0.004062 -0.002769 0.006831 6.578650 7.686542 0.129162 -0.467281 6.107841 -0.133892 5.941566 0.000001 155 B 9.147942 6.647197 16.845068 1.115404 13.035257 0.15988107E+03 0.30787074E+04 6.235163 5.370258 -0.758125 1.846879 0.999690 18.202471 55.851995 0.470230 0.676433 -0.896231 0.000773 -0.000125 -0.001564 0.001749 -0.002556 0.001678 0.000193 0.008821 -0.008885 -0.004062 -0.002769 0.006831 6.578649 7.686540 -0.129158 0.467277 6.107843 -0.133891 5.941564 0.000000 156 B 0.401058 6.647197 9.871931 1.115404 13.035258 0.15988106E+03 0.30787071E+04 6.235163 5.370258 -0.758125 1.846879 0.999690 18.202471 55.851997 0.470230 0.676433 -0.896231 -0.000773 -0.000125 0.001564 0.001749 0.002556 0.001678 -0.000193 0.008821 -0.008885 -0.004062 -0.002769 0.006831 6.578650 7.686542 0.129162 0.467281 6.107841 0.133892 5.941566 0.000001 157 F 8.085138 1.320941 22.859065 -0.503710 19.013486 0.28227400E+03 0.57136566E+04 5.438941 4.992877 0.725997 2.376380 0.998379 22.318005 51.950381 0.913694 0.331179 -1.174917 -0.024065 0.012907 0.001910 0.027374 -0.003843 -0.001309 0.000847 0.038897 -0.061266 -0.020507 -0.009567 0.030074 5.674863 8.211628 -1.512683 0.447173 4.832237 -0.385484 3.980725 -0.000000 158 F 0.398193 1.312442 24.034613 -0.509707 21.914683 0.35517771E+03 0.76013044E+04 5.985948 5.672668 0.763527 2.387046 0.998330 22.720540 54.077865 0.842371 0.339751 -1.169438 0.018057 0.008573 0.011237 0.022931 0.008771 0.014419 -0.003458 0.007811 -0.034254 -0.021033 0.001682 0.019351 6.089112 6.647263 1.559711 1.257645 6.035251 1.426915 5.584821 0.000001 159 F 8.746884 11.626222 23.901028 -0.504164 17.651106 0.27176788E+03 0.54428656E+04 5.081410 4.864447 0.950594 2.447622 0.999518 22.186221 51.178899 0.936648 0.326513 -1.180438 -0.005822 -0.017003 0.021607 0.028104 -0.004555 -0.000819 -0.011217 0.003432 -0.018503 -0.014809 0.003631 0.011178 5.113050 4.988072 0.798066 -0.747202 5.951784 -1.289499 4.399294 0.000003 160 F 0.299839 0.230679 22.137706 -0.497022 20.119738 0.30286219E+03 0.62214423E+04 5.632810 5.173460 0.954293 2.464724 0.998945 22.063713 51.257842 0.899729 0.331397 -1.178084 0.018099 -0.007285 -0.014017 0.024024 -0.013789 -0.020734 0.006056 0.006975 -0.001996 -0.020967 -0.007941 0.028909 5.879762 6.081666 -0.997899 -2.381015 4.703227 1.082369 6.854392 -0.000002 161 F 1.463862 1.320941 3.857935 -0.503710 19.013483 0.28227395E+03 0.57136555E+04 5.438940 4.992877 0.725998 2.376380 0.998379 22.318005 51.950379 0.913694 0.331179 -1.174917 0.024065 0.012907 -0.001910 0.027374 0.003843 -0.001309 -0.000847 0.038897 -0.061266 -0.020507 -0.009567 0.030074 5.674862 8.211627 1.512683 0.447172 4.832236 0.385484 3.980724 -0.000000 162 F 9.150807 1.312442 2.682387 -0.509707 21.914686 0.35517777E+03 0.76013059E+04 5.985949 5.672669 0.763527 2.387046 0.998330 22.720541 54.077869 0.842371 0.339751 -1.169438 -0.018057 0.008573 -0.011237 0.022931 -0.008771 0.014419 0.003458 0.007811 -0.034254 -0.021033 0.001682 0.019351 6.089112 6.647264 -1.559711 1.257645 6.035252 -1.426915 5.584821 0.000001 163 F 0.802116 11.626222 2.815972 -0.504164 17.651111 0.27176798E+03 0.54428681E+04 5.081411 4.864448 0.950593 2.447621 0.999518 22.186224 51.178909 0.936648 0.326513 -1.180438 0.005822 -0.017003 -0.021607 0.028104 0.004555 -0.000819 0.011217 0.003432 -0.018503 -0.014809 0.003631 0.011178 5.113051 4.988073 -0.798067 -0.747202 5.951785 1.289499 4.399294 0.000004 164 F 9.249161 0.230679 4.579294 -0.497022 20.119736 0.30286217E+03 0.62214416E+04 5.632809 5.173459 0.954293 2.464724 0.998945 22.063714 51.257842 0.899729 0.331397 -1.178085 -0.018099 -0.007285 0.014017 0.024024 0.013789 -0.020734 -0.006056 0.006975 -0.001996 -0.020967 -0.007941 0.028909 5.879761 6.081665 0.997899 -2.381014 4.703227 -1.082369 6.854390 -0.000001 165 F 8.085138 7.391441 17.216435 -0.503710 19.013485 0.28227405E+03 0.57136579E+04 5.438941 4.992878 0.725997 2.376380 0.998379 22.318005 51.950382 0.913694 0.331179 -1.174917 -0.024065 0.012907 -0.001910 0.027374 -0.003843 0.001309 -0.000847 0.038897 -0.061266 -0.020507 -0.009567 0.030074 5.674863 8.211627 -1.512682 -0.447174 4.832236 0.385485 3.980726 -0.000000 166 F 0.398193 7.382942 16.040887 -0.509707 21.914679 0.35517753E+03 0.76012994E+04 5.985947 5.672666 0.763527 2.387046 0.998330 22.720539 54.077859 0.842371 0.339751 -1.169438 0.018057 0.008573 -0.011237 0.022931 0.008771 -0.014419 0.003458 0.007811 -0.034254 -0.021033 0.001682 0.019351 6.089111 6.647263 1.559712 -1.257644 6.035251 -1.426915 5.584818 0.000001 167 F 8.746884 5.555722 16.174472 -0.504164 17.651105 0.27176781E+03 0.54428639E+04 5.081409 4.864446 0.950594 2.447622 0.999518 22.186220 51.178897 0.936648 0.326513 -1.180438 -0.005822 -0.017003 -0.021607 0.028104 -0.004555 0.000819 0.011217 0.003432 -0.018503 -0.014809 0.003631 0.011178 5.113050 4.988072 0.798067 0.747202 5.951785 1.289499 4.399292 0.000004 168 F 0.299839 6.301179 17.937794 -0.497022 20.119736 0.30286228E+03 0.62214444E+04 5.632810 5.173461 0.954293 2.464725 0.998945 22.063713 51.257841 0.899729 0.331397 -1.178084 0.018099 -0.007285 0.014017 0.024024 -0.013789 0.020734 -0.006056 0.006975 -0.001996 -0.020967 -0.007941 0.028909 5.879761 6.081664 -0.997898 2.381013 4.703227 -1.082368 6.854391 -0.000001 169 F 1.463862 7.391441 9.500565 -0.503710 19.013487 0.28227402E+03 0.57136573E+04 5.438941 4.992878 0.725997 2.376380 0.998379 22.318006 51.950384 0.913694 0.331179 -1.174917 0.024065 0.012907 0.001910 0.027374 0.003843 0.001309 0.000847 0.038897 -0.061266 -0.020507 -0.009567 0.030074 5.674863 8.211629 1.512683 -0.447173 4.832237 -0.385484 3.980724 -0.000000 170 F 9.150807 7.382942 10.676113 -0.509707 21.914684 0.35517772E+03 0.76013047E+04 5.985948 5.672668 0.763527 2.387046 0.998330 22.720541 54.077867 0.842371 0.339751 -1.169438 -0.018057 0.008573 0.011237 0.022931 -0.008771 -0.014419 -0.003458 0.007811 -0.034254 -0.021033 0.001682 0.019351 6.089112 6.647263 -1.559711 -1.257645 6.035251 1.426915 5.584821 0.000001 171 F 0.802116 5.555722 10.542528 -0.504164 17.651108 0.27176793E+03 0.54428667E+04 5.081410 4.864447 0.950593 2.447621 0.999518 22.186222 51.178903 0.936648 0.326513 -1.180438 0.005822 -0.017003 0.021607 0.028104 0.004555 0.000819 -0.011217 0.003432 -0.018503 -0.014809 0.003631 0.011178 5.113050 4.988073 -0.798066 0.747202 5.951784 -1.289499 4.399294 0.000004 172 F 9.249161 6.301179 8.779206 -0.497022 20.119736 0.30286217E+03 0.62214416E+04 5.632809 5.173459 0.954293 2.464724 0.998945 22.063714 51.257842 0.899729 0.331397 -1.178085 -0.018099 -0.007285 -0.014017 0.024024 0.013789 0.020734 0.006056 0.006975 -0.001996 -0.020967 -0.007941 0.028909 5.879761 6.081665 0.997899 2.381014 4.703227 1.082369 6.854390 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000061 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= 97694 The rms potential error without charges in kcal/mol is= 7.37106 The rms potential error with partial charges in kcal/mol is= 1.74666 The RRMSE value at monopole order= 0.23696 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.75539 The RRMSE value at monopole order with cloud penetration is= 0.23815 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32444 The RRMSE value at dipole order= 0.04402 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32376 The RRMSE value at dipole order with cloud penetration= 0.04392 ****************************************************** 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.