92 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.763900 0.000000 0.000000 }, { 0.000000 10.176500 0.000000 }, { 0.000000 0.000000 15.949000 }] Mg 6.678973 0.303463 12.587908 1.327075 Mg 1.084927 9.873037 4.613408 1.327075 Mg 2.797023 4.784787 12.587908 1.327075 Mg 4.966877 5.391713 4.613408 1.327074 H 7.068255 4.591637 9.543882 0.324248 H 1.161479 2.584831 5.941003 0.098471 H 0.422356 9.305392 7.559826 0.107970 H 0.359469 3.670664 7.800656 0.131539 H 7.312041 0.112959 9.432239 0.131447 H 0.695645 5.584863 1.569382 0.324249 H 6.602421 7.591669 13.915503 0.098471 H 7.341544 0.871108 15.534326 0.107970 H 7.404431 6.505836 15.775156 0.131540 H 0.451859 10.063541 1.457739 0.131447 H 3.186305 0.496613 9.543882 0.324248 H 5.043429 2.503419 5.941003 0.098471 H 4.304306 5.959358 7.559826 0.107969 H 4.241419 1.417586 7.800656 0.131540 H 3.430091 4.975291 9.432239 0.131447 H 4.577595 9.679887 1.569382 0.324248 H 2.720471 7.673081 13.915503 0.098471 H 3.459594 4.217142 15.534326 0.107969 H 3.522481 8.758914 15.775156 0.131540 H 4.333809 5.201209 1.457739 0.131447 C 6.936268 2.656067 9.968125 0.295072 C 5.947147 4.225283 11.159515 0.044788 C 5.710348 2.978662 11.711351 -0.026672 C 7.589212 2.021053 8.816607 0.058395 C 0.830737 2.079059 6.647543 0.119134 C 0.387419 0.056988 7.598104 0.119457 C 0.340059 2.741549 7.763973 -0.191453 C 5.544977 5.627605 11.518368 0.596821 C 7.630361 0.639084 8.733672 -0.179348 C 4.914549 2.571602 12.905931 0.647312 C 0.827632 7.520434 1.993625 0.295073 C 1.816753 5.951217 3.185015 0.044788 C 2.053552 7.197838 3.736851 -0.026672 C 0.174688 8.155447 0.842107 0.058395 C 6.933163 8.097441 14.622043 0.119134 C 7.376481 10.119512 15.572604 0.119457 C 7.423841 7.434951 15.738473 -0.191453 C 2.218923 4.548896 3.543868 0.596821 C 0.133539 9.537416 0.759172 -0.179348 C 2.849351 7.604898 4.931431 0.647312 C 3.054318 2.432184 9.968125 0.295072 C 2.065197 0.862967 11.159515 0.044788 C 1.828398 2.109588 11.711351 -0.026673 C 3.707262 3.067197 8.816607 0.058395 C 4.712687 3.009191 6.647543 0.119134 C 4.269369 5.031262 7.598104 0.119457 C 4.222009 2.346701 7.763973 -0.191454 C 1.663027 9.637146 11.518368 0.596821 C 3.748411 4.449166 8.733672 -0.179348 C 1.032599 2.516648 12.905931 0.647312 C 4.709582 7.744317 1.993625 0.295072 C 5.698703 9.313533 3.185015 0.044788 C 5.935502 8.066912 3.736851 -0.026673 C 4.056638 7.109303 0.842107 0.058395 C 3.051213 7.167309 14.622043 0.119134 C 3.494531 5.145238 15.572604 0.119458 C 3.541891 7.829799 15.738473 -0.191454 C 6.100873 0.539354 3.543868 0.596821 C 4.015489 5.727334 0.759172 -0.179348 C 6.731301 7.659852 4.931431 0.647312 N 0.849371 0.755096 6.541801 -0.317040 N 6.351647 2.018000 10.977697 -0.461185 N 6.745276 3.993259 10.070677 -0.298221 N 6.914529 9.421404 14.516301 -0.317040 N 1.412253 8.158500 3.003197 -0.461185 N 1.018624 6.183241 2.096177 -0.298221 N 4.731321 4.333154 6.541801 -0.317040 N 2.469697 3.070250 10.977697 -0.461185 N 2.863326 1.094991 10.070677 -0.298222 N 3.032579 5.843346 14.516301 -0.317040 N 5.294203 7.106250 3.003197 -0.461185 N 4.900574 9.081509 2.096177 -0.298221 O 5.128832 1.409445 13.345485 -0.652228 O 4.100116 3.376563 13.383922 -0.633289 O 4.357101 5.835205 11.855211 -0.677960 O 6.437049 6.495660 11.422674 -0.564333 O 2.635068 8.767055 5.370985 -0.652228 O 3.663784 6.799937 5.409422 -0.633289 O 3.406799 4.341295 3.880711 -0.677960 O 1.326851 3.680840 3.448174 -0.564333 O 1.246882 3.678805 13.345485 -0.652228 O 0.218166 1.711687 13.383922 -0.633289 O 0.475151 9.429545 11.855211 -0.677960 O 2.555099 8.769090 11.422674 -0.564333 O 6.517018 6.497695 5.370985 -0.652228 O 7.545734 8.464813 5.409422 -0.633289 O 7.288749 0.746955 3.880711 -0.677960 O 5.208801 1.407410 3.448174 -0.564333 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 Mg 6.678973 0.303463 12.587908 1.327075 34.654521 0.58148537E+03 0.14837490E+05 12.017720 10.447161 -0.938973 1.771812 0.998432 21.728547 67.062460 0.341032 0.703864 -0.924781 -0.070683 -0.077735 -0.055193 0.118680 0.103899 0.062754 0.114876 -0.054946 -0.192118 -0.132705 -0.069853 0.202559 13.423845 14.283911 -2.970687 0.210100 13.943245 -3.681318 12.044378 -0.000001 2 Mg 1.084927 9.873037 4.613408 1.327075 34.654528 0.58148553E+03 0.14837495E+05 12.017721 10.447162 -0.938973 1.771812 0.998432 21.728550 67.062470 0.341032 0.703864 -0.924781 0.070683 0.077735 -0.055193 0.118680 0.103899 -0.062754 -0.114876 -0.054946 -0.192119 -0.132706 -0.069853 0.202559 13.423846 14.283912 -2.970687 -0.210101 13.943246 3.681319 12.044380 -0.000000 3 Mg 2.797023 4.784787 12.587908 1.327075 34.654521 0.58148532E+03 0.14837488E+05 12.017719 10.447160 -0.938973 1.771812 0.998432 21.728547 67.062454 0.341032 0.703864 -0.924781 -0.070683 0.077735 -0.055193 0.118680 -0.103899 0.062754 -0.114876 -0.054946 -0.192118 -0.132706 -0.069853 0.202559 13.423844 14.283909 2.970688 0.210100 13.943245 3.681318 12.044377 -0.000001 4 Mg 4.966877 5.391713 4.613408 1.327074 34.654520 0.58148535E+03 0.14837489E+05 12.017719 10.447160 -0.938973 1.771812 0.998432 21.728547 67.062456 0.341032 0.703864 -0.924781 0.070683 -0.077735 -0.055193 0.118680 -0.103899 -0.062754 0.114876 -0.054946 -0.192118 -0.132706 -0.069853 0.202559 13.423843 14.283909 2.970687 -0.210101 13.943244 -3.681318 12.044376 -0.000001 5 H 7.068255 4.591637 9.543882 0.324248 0.564006 0.36214575E+01 0.29602929E+02 1.214915 1.189733 -1.119097 2.492338 0.999672 2.386272 6.401981 0.511220 1.465706 -0.675081 0.016068 0.029706 -0.022650 0.040665 0.002772 -0.013638 -0.010335 -0.013445 0.001667 -0.018147 -0.000873 0.019020 1.207467 1.124347 0.083861 -0.124667 1.254167 -0.154040 1.243886 0.000002 6 H 1.161479 2.584831 5.941003 0.098471 1.011735 0.70752580E+01 0.67905652E+02 1.712830 1.589783 -0.994698 2.406193 0.997692 3.584700 10.188173 0.476407 1.339567 -0.695231 0.014411 0.030445 -0.035981 0.049287 0.004354 -0.009691 -0.000035 -0.024407 -0.008794 -0.017696 0.003072 0.014625 1.766283 1.531390 0.236512 -0.334505 1.695517 -0.429125 2.071942 0.000004 7 H 0.422356 9.305392 7.559826 0.107970 1.105385 0.77985627E+01 0.75250870E+02 1.700774 1.583591 -0.866212 2.470999 0.999307 3.274591 8.771394 0.526388 1.205876 -0.727410 -0.000508 -0.051108 0.002098 0.051153 -0.000789 -0.009518 -0.010223 -0.024606 -0.008491 -0.018551 -0.000470 0.019022 1.753143 1.334282 -0.036404 0.010780 2.380196 0.292505 1.544951 0.000002 8 H 0.359469 3.670664 7.800656 0.131539 0.934227 0.69348236E+01 0.65451910E+02 1.563543 1.532386 -0.723578 2.550152 0.999844 3.194649 8.665013 0.511078 1.269791 -0.712914 0.002007 0.038005 -0.000738 0.038065 0.001655 -0.009616 0.001299 -0.029087 0.006311 -0.019939 0.006285 0.013653 1.555005 1.370613 -0.014572 -0.054875 1.901594 0.030761 1.392808 -0.000001 9 H 7.312041 0.112959 9.432239 0.131447 1.073443 0.81507613E+01 0.80612048E+02 1.744363 1.681993 -1.287902 2.278009 0.995465 3.540295 10.037019 0.475798 1.301611 -0.704005 -0.012055 -0.025605 0.023264 0.036635 0.003717 -0.005820 -0.003067 -0.023642 -0.028398 -0.014218 -0.003495 0.017713 1.745720 1.506958 0.083026 -0.168888 1.685493 -0.283369 2.044710 0.000001 10 H 0.695645 5.584863 1.569382 0.324249 0.564006 0.36214554E+01 0.29602910E+02 1.214915 1.189733 -1.119097 2.492338 0.999672 2.386271 6.401980 0.511220 1.465706 -0.675081 -0.016068 -0.029706 -0.022650 0.040665 0.002772 0.013638 0.010335 -0.013445 0.001667 -0.018147 -0.000873 0.019020 1.207467 1.124347 0.083861 0.124667 1.254167 0.154040 1.243886 0.000002 11 H 6.602421 7.591669 13.915503 0.098471 1.011736 0.70752639E+01 0.67905725E+02 1.712831 1.589784 -0.994699 2.406192 0.997692 3.584702 10.188181 0.476407 1.339568 -0.695231 -0.014411 -0.030445 -0.035981 0.049287 0.004354 0.009691 0.000035 -0.024407 -0.008794 -0.017696 0.003072 0.014625 1.766284 1.531391 0.236512 0.334506 1.695518 0.429126 2.071943 0.000004 12 H 7.341544 0.871108 15.534326 0.107970 1.105384 0.77985494E+01 0.75250704E+02 1.700773 1.583589 -0.866211 2.471000 0.999307 3.274588 8.771382 0.526389 1.205876 -0.727410 0.000508 0.051108 0.002098 0.051153 -0.000789 0.009518 0.010223 -0.024606 -0.008491 -0.018551 -0.000470 0.019022 1.753141 1.334281 -0.036404 -0.010780 2.380193 -0.292505 1.544949 0.000002 13 H 7.404431 6.505836 15.775156 0.131540 0.934227 0.69348277E+01 0.65451959E+02 1.563543 1.532386 -0.723578 2.550152 0.999844 3.194650 8.665016 0.511078 1.269790 -0.712914 -0.002007 -0.038005 -0.000738 0.038065 0.001655 0.009616 -0.001299 -0.029087 0.006311 -0.019939 0.006285 0.013653 1.555005 1.370613 -0.014572 0.054875 1.901594 -0.030761 1.392808 -0.000000 14 H 0.451859 10.063541 1.457739 0.131447 1.073443 0.81507589E+01 0.80612023E+02 1.744363 1.681993 -1.287902 2.278009 0.995465 3.540294 10.037018 0.475798 1.301612 -0.704005 0.012055 0.025605 0.023264 0.036635 0.003717 0.005820 0.003067 -0.023642 -0.028398 -0.014218 -0.003495 0.017713 1.745720 1.506958 0.083026 0.168888 1.685493 0.283369 2.044710 0.000001 15 H 3.186305 0.496613 9.543882 0.324248 0.564007 0.36214609E+01 0.29602964E+02 1.214916 1.189733 -1.119097 2.492338 0.999672 2.386273 6.401985 0.511220 1.465706 -0.675081 0.016068 -0.029706 -0.022650 0.040665 -0.002772 -0.013638 0.010335 -0.013445 0.001667 -0.018147 -0.000873 0.019020 1.207467 1.124347 -0.083861 -0.124667 1.254167 0.154040 1.243887 0.000002 16 H 5.043429 2.503419 5.941003 0.098471 1.011735 0.70752559E+01 0.67905633E+02 1.712831 1.589783 -0.994698 2.406193 0.997692 3.584700 10.188176 0.476406 1.339568 -0.695231 0.014411 -0.030445 -0.035981 0.049287 -0.004354 -0.009691 0.000035 -0.024407 -0.008794 -0.017696 0.003072 0.014625 1.766283 1.531391 -0.236512 -0.334505 1.695517 0.429125 2.071942 0.000004 17 H 4.304306 5.959358 7.559826 0.107969 1.105385 0.77985612E+01 0.75250854E+02 1.700775 1.583591 -0.866212 2.471000 0.999307 3.274590 8.771392 0.526388 1.205877 -0.727410 -0.000508 0.051108 0.002098 0.051153 0.000789 -0.009518 0.010223 -0.024606 -0.008491 -0.018551 -0.000470 0.019022 1.753144 1.334283 0.036404 0.010780 2.380197 -0.292506 1.544951 0.000002 18 H 4.241419 1.417586 7.800656 0.131540 0.934227 0.69348277E+01 0.65451959E+02 1.563543 1.532386 -0.723578 2.550152 0.999844 3.194650 8.665016 0.511078 1.269791 -0.712914 0.002007 -0.038005 -0.000738 0.038065 -0.001655 -0.009616 -0.001299 -0.029087 0.006311 -0.019939 0.006285 0.013653 1.555005 1.370613 0.014572 -0.054875 1.901594 -0.030761 1.392808 -0.000000 19 H 3.430091 4.975291 9.432239 0.131447 1.073443 0.81507583E+01 0.80612012E+02 1.744362 1.681992 -1.287902 2.278009 0.995465 3.540294 10.037016 0.475798 1.301611 -0.704005 -0.012055 0.025605 0.023264 0.036635 -0.003717 -0.005820 0.003067 -0.023642 -0.028398 -0.014218 -0.003495 0.017713 1.745720 1.506958 -0.083026 -0.168887 1.685493 0.283369 2.044709 0.000001 20 H 4.577595 9.679887 1.569382 0.324248 0.564006 0.36214585E+01 0.29602939E+02 1.214916 1.189733 -1.119097 2.492338 0.999672 2.386272 6.401981 0.511220 1.465706 -0.675081 -0.016068 0.029706 -0.022650 0.040665 -0.002772 0.013638 -0.010335 -0.013445 0.001667 -0.018147 -0.000873 0.019020 1.207467 1.124347 -0.083861 0.124667 1.254167 -0.154040 1.243887 0.000002 21 H 2.720471 7.673081 13.915503 0.098471 1.011735 0.70752601E+01 0.67905683E+02 1.712831 1.589783 -0.994699 2.406192 0.997692 3.584701 10.188179 0.476406 1.339568 -0.695231 -0.014411 0.030445 -0.035981 0.049287 -0.004354 0.009691 -0.000035 -0.024407 -0.008794 -0.017696 0.003072 0.014625 1.766284 1.531391 -0.236512 0.334506 1.695518 -0.429126 2.071943 0.000004 22 H 3.459594 4.217142 15.534326 0.107969 1.105386 0.77985665E+01 0.75250917E+02 1.700775 1.583592 -0.866213 2.470999 0.999307 3.274591 8.771395 0.526388 1.205877 -0.727410 0.000509 -0.051108 0.002098 0.051153 0.000789 0.009518 -0.010223 -0.024606 -0.008491 -0.018551 -0.000470 0.019022 1.753144 1.334283 0.036404 -0.010780 2.380198 0.292506 1.544951 0.000002 23 H 3.522481 8.758914 15.775156 0.131540 0.934227 0.69348249E+01 0.65451928E+02 1.563543 1.532386 -0.723578 2.550152 0.999844 3.194649 8.665014 0.511078 1.269791 -0.712914 -0.002007 0.038005 -0.000738 0.038065 -0.001655 0.009616 0.001299 -0.029087 0.006311 -0.019939 0.006285 0.013653 1.555005 1.370613 0.014572 0.054875 1.901594 0.030761 1.392808 -0.000001 24 H 4.333809 5.201209 1.457739 0.131447 1.073443 0.81507593E+01 0.80612026E+02 1.744363 1.681993 -1.287902 2.278009 0.995465 3.540294 10.037017 0.475798 1.301612 -0.704005 0.012055 -0.025605 0.023264 0.036635 -0.003717 0.005820 -0.003067 -0.023642 -0.028398 -0.014218 -0.003495 0.017713 1.745720 1.506958 -0.083026 0.168888 1.685493 -0.283369 2.044710 0.000001 25 C 6.936268 2.656067 9.968125 0.295072 30.731262 0.34607858E+03 0.77745713E+04 9.129396 6.563076 -0.337306 1.917506 0.998574 25.621453 74.770102 0.584162 0.466736 -1.022404 -0.025956 0.034300 0.040526 0.059098 -0.000746 -0.008464 0.013060 -0.045362 -0.045447 -0.025106 -0.008815 0.033920 11.275255 9.089846 -3.298003 -5.784204 9.692520 4.194770 15.043397 0.000003 26 C 5.947147 4.225283 11.159515 0.044788 34.550409 0.45343682E+03 0.10783515E+05 9.421991 7.252770 -0.140796 1.957619 0.999314 27.787444 80.600663 0.592025 0.435033 -1.051607 0.070150 -0.025590 -0.056193 0.093453 -0.001939 -0.025231 0.006987 0.083410 0.079466 -0.055545 0.002458 0.053086 10.853005 7.766130 -3.085178 -2.878611 15.793422 2.883483 8.999463 -0.000000 27 C 5.710348 2.978662 11.711351 -0.026672 34.766240 0.47171507E+03 0.11363165E+05 9.456670 7.403591 -0.256359 1.904312 0.999079 29.279303 86.305202 0.583513 0.435749 -1.048068 0.056356 -0.043244 -0.039828 0.081439 -0.004182 0.021126 0.033892 0.040654 -0.013157 -0.049798 0.011472 0.038325 10.782623 10.015275 -0.328199 -5.484466 9.266936 -1.401625 13.065658 -0.000000 28 C 7.589212 2.021053 8.816607 0.058395 34.262520 0.43513103E+03 0.10231342E+05 9.358068 7.064470 -0.233849 1.935552 0.999024 27.218837 78.235135 0.605652 0.430101 -1.055719 0.020088 -0.020259 -0.019307 0.034449 0.009962 0.007328 -0.005849 -0.010372 -0.011803 -0.016290 0.002985 0.013305 11.166156 8.096124 -2.133535 -4.957955 10.238537 3.415374 15.163808 -0.000001 29 C 0.830737 2.079059 6.647543 0.119134 25.049279 0.32914456E+03 0.72464180E+04 7.574327 6.146292 0.160293 2.076021 0.999704 25.652075 72.281304 0.646396 0.430399 -1.051334 -0.023491 -0.037308 0.013634 0.046148 0.014825 0.019087 -0.029988 0.032622 -0.028767 -0.048770 0.018511 0.030259 8.337375 5.450852 0.120556 -2.333382 9.426317 1.275208 10.134955 0.000000 30 C 0.387419 0.056988 7.598104 0.119457 24.649114 0.31539158E+03 0.68502466E+04 7.426026 5.966908 0.255818 2.108639 0.999792 25.209193 69.895740 0.666147 0.423331 -1.058729 0.002582 0.040162 -0.036568 0.054377 0.006244 0.030709 -0.017834 0.017486 -0.095331 -0.051339 0.013137 0.038202 8.258749 4.702493 -0.493614 -1.814677 9.318697 2.709240 10.755058 -0.000005 31 C 0.340059 2.741549 7.763973 -0.191453 30.808498 0.45802188E+03 0.10927649E+05 8.621693 7.214830 0.150948 2.026395 0.998889 29.798449 86.771495 0.602377 0.426184 -1.056282 0.000368 -0.006549 -0.005616 0.008635 0.006790 0.008140 -0.004327 -0.060438 -0.040980 -0.028986 -0.009045 0.038032 9.424251 6.885463 -0.462384 -3.475326 8.469906 1.202038 12.917385 -0.000004 32 C 5.544977 5.627605 11.518368 0.596821 23.279998 0.25439154E+03 0.52966095E+04 7.507797 5.683112 -0.175686 2.000039 0.998787 22.581902 63.639379 0.617888 0.476103 -1.016374 -0.043692 0.068287 0.028592 0.085963 -0.032565 0.032984 -0.029089 -0.020503 0.350908 -0.093107 -0.036269 0.129375 8.453838 9.477791 0.244859 -1.345100 10.768959 1.948209 5.114764 0.000002 33 C 7.630361 0.639084 8.733672 -0.179348 31.303326 0.45309543E+03 0.10806326E+05 8.753708 7.199723 -0.090469 1.947669 0.998828 30.008849 88.043049 0.598611 0.429016 -1.052056 -0.002323 0.003622 -0.001469 0.004547 0.010524 0.009182 -0.018704 -0.012091 -0.059331 -0.032246 0.006382 0.025864 9.653867 5.861399 -1.264933 -2.239153 10.675545 3.092282 12.424656 -0.000007 34 C 4.914549 2.571602 12.905931 0.647312 22.342958 0.24164810E+03 0.49944718E+04 7.453592 5.629284 -0.300477 1.967546 0.998752 22.330942 63.839146 0.602623 0.491761 -1.002650 -0.036041 -0.024330 0.082785 0.093511 0.060969 0.067745 0.042930 0.058845 0.071681 -0.079646 -0.041944 0.121590 8.489534 8.776575 -2.751148 -2.664909 8.788107 -0.699228 7.903920 0.000004 35 C 0.827632 7.520434 1.993625 0.295073 30.731278 0.34607863E+03 0.77745726E+04 9.129399 6.563076 -0.337306 1.917506 0.998574 25.621454 74.770107 0.584162 0.466736 -1.022404 0.025956 -0.034300 0.040526 0.059098 -0.000746 0.008464 -0.013060 -0.045361 -0.045447 -0.025106 -0.008815 0.033920 11.275260 9.089851 -3.298003 5.784211 9.692516 -4.194772 15.043412 0.000003 36 C 1.816753 5.951217 3.185015 0.044788 34.550404 0.45343651E+03 0.10783506E+05 9.421990 7.252768 -0.140796 1.957619 0.999314 27.787441 80.600658 0.592025 0.435033 -1.051607 -0.070150 0.025590 -0.056193 0.093453 -0.001939 0.025231 -0.006987 0.083410 0.079466 -0.055545 0.002459 0.053086 10.853006 7.766130 -3.085180 2.878611 15.793424 -2.883484 8.999462 -0.000000 37 C 2.053552 7.197838 3.736851 -0.026672 34.766245 0.47171505E+03 0.11363164E+05 9.456670 7.403590 -0.256359 1.904312 0.999079 29.279300 86.305187 0.583513 0.435749 -1.048068 -0.056357 0.043244 -0.039827 0.081439 -0.004182 -0.021126 -0.033892 0.040654 -0.013157 -0.049798 0.011473 0.038325 10.782624 10.015275 -0.328200 5.484466 9.266938 1.401624 13.065659 -0.000001 38 C 0.174688 8.155447 0.842107 0.058395 34.262523 0.43513092E+03 0.10231339E+05 9.358068 7.064469 -0.233849 1.935552 0.999024 27.218837 78.235134 0.605652 0.430101 -1.055719 -0.020088 0.020259 -0.019307 0.034449 0.009962 -0.007328 0.005849 -0.010372 -0.011804 -0.016290 0.002985 0.013305 11.166157 8.096125 -2.133533 4.957959 10.238532 -3.415372 15.163815 -0.000001 39 C 6.933163 8.097441 14.622043 0.119134 25.049287 0.32914467E+03 0.72464209E+04 7.574328 6.146292 0.160292 2.076021 0.999704 25.652081 72.281326 0.646396 0.430399 -1.051334 0.023491 0.037308 0.013634 0.046148 0.014825 -0.019087 0.029988 0.032622 -0.028767 -0.048770 0.018511 0.030259 8.337376 5.450853 0.120556 2.333384 9.426318 -1.275208 10.134958 0.000001 40 C 7.376481 10.119512 15.572604 0.119457 24.649099 0.31539136E+03 0.68502405E+04 7.426022 5.966906 0.255819 2.108639 0.999792 25.209181 69.895689 0.666147 0.423331 -1.058729 -0.002582 -0.040162 -0.036568 0.054377 0.006244 -0.030709 0.017834 0.017487 -0.095331 -0.051339 0.013137 0.038202 8.258745 4.702491 -0.493613 1.814677 9.318691 -2.709238 10.755053 -0.000005 41 C 7.423841 7.434951 15.738473 -0.191453 30.808519 0.45802219E+03 0.10927659E+05 8.621697 7.214833 0.150947 2.026395 0.998889 29.798461 86.771544 0.602377 0.426184 -1.056282 -0.000368 0.006550 -0.005616 0.008635 0.006790 -0.008140 0.004327 -0.060438 -0.040980 -0.028986 -0.009045 0.038032 9.424257 6.885468 -0.462384 3.475329 8.469909 -1.202039 12.917396 -0.000004 42 C 2.218923 4.548896 3.543868 0.596821 23.280002 0.25439156E+03 0.52966100E+04 7.507797 5.683112 -0.175686 2.000040 0.998787 22.581898 63.639365 0.617888 0.476103 -1.016374 0.043692 -0.068287 0.028592 0.085963 -0.032565 -0.032984 0.029089 -0.020503 0.350908 -0.093107 -0.036269 0.129375 8.453840 9.477787 0.244851 1.345101 10.768968 -1.948213 5.114766 0.000002 43 C 0.133539 9.537416 0.759172 -0.179348 31.303315 0.45309526E+03 0.10806321E+05 8.753706 7.199721 -0.090468 1.947669 0.998828 30.008842 88.043015 0.598611 0.429016 -1.052056 0.002323 -0.003622 -0.001469 0.004547 0.010524 -0.009182 0.018704 -0.012091 -0.059331 -0.032246 0.006382 0.025864 9.653864 5.861397 -1.264933 2.239153 10.675541 -3.092280 12.424653 -0.000007 44 C 2.849351 7.604898 4.931431 0.647312 22.342959 0.24164811E+03 0.49944720E+04 7.453591 5.629283 -0.300477 1.967546 0.998752 22.330942 63.839140 0.602623 0.491761 -1.002650 0.036041 0.024329 0.082785 0.093511 0.060969 -0.067745 -0.042930 0.058845 0.071680 -0.079646 -0.041944 0.121590 8.489533 8.776574 -2.751147 2.664909 8.788106 0.699228 7.903920 0.000004 45 C 3.054318 2.432184 9.968125 0.295072 30.731281 0.34607866E+03 0.77745736E+04 9.129400 6.563077 -0.337307 1.917506 0.998574 25.621456 74.770115 0.584161 0.466736 -1.022404 -0.025956 -0.034300 0.040526 0.059098 0.000746 -0.008464 -0.013060 -0.045362 -0.045447 -0.025106 -0.008815 0.033920 11.275261 9.089852 3.298003 -5.784212 9.692518 -4.194773 15.043414 0.000004 46 C 2.065197 0.862967 11.159515 0.044788 34.550409 0.45343659E+03 0.10783508E+05 9.421991 7.252768 -0.140797 1.957619 0.999314 27.787444 80.600669 0.592025 0.435033 -1.051607 0.070150 0.025590 -0.056193 0.093453 0.001939 -0.025231 -0.006987 0.083410 0.079466 -0.055545 0.002458 0.053086 10.853006 7.766131 3.085180 -2.878612 15.793425 -2.883485 8.999463 -0.000001 47 C 1.828398 2.109588 11.711351 -0.026673 34.766252 0.47171515E+03 0.11363167E+05 9.456672 7.403591 -0.256359 1.904312 0.999079 29.279305 86.305207 0.583513 0.435749 -1.048068 0.056356 0.043244 -0.039828 0.081439 0.004182 0.021126 -0.033892 0.040654 -0.013157 -0.049798 0.011473 0.038325 10.782626 10.015277 0.328200 -5.484468 9.266940 1.401625 13.065662 -0.000000 48 C 3.707262 3.067197 8.816607 0.058395 34.262514 0.43513078E+03 0.10231335E+05 9.358067 7.064468 -0.233850 1.935552 0.999024 27.218833 78.235125 0.605652 0.430101 -1.055718 0.020088 0.020259 -0.019307 0.034449 -0.009962 0.007328 0.005849 -0.010372 -0.011804 -0.016290 0.002985 0.013305 11.166157 8.096125 2.133533 -4.957958 10.238532 -3.415372 15.163813 -0.000001 49 C 4.712687 3.009191 6.647543 0.119134 25.049286 0.32914466E+03 0.72464206E+04 7.574328 6.146292 0.160293 2.076021 0.999704 25.652079 72.281318 0.646396 0.430399 -1.051334 -0.023491 0.037308 0.013634 0.046148 -0.014825 0.019087 0.029988 0.032622 -0.028767 -0.048770 0.018511 0.030259 8.337376 5.450853 -0.120556 -2.333383 9.426318 -1.275208 10.134957 0.000000 50 C 4.269369 5.031262 7.598104 0.119457 24.649096 0.31539130E+03 0.68502387E+04 7.426021 5.966905 0.255820 2.108640 0.999792 25.209180 69.895685 0.666147 0.423331 -1.058729 0.002582 -0.040162 -0.036568 0.054377 -0.006244 0.030709 0.017834 0.017487 -0.095331 -0.051339 0.013137 0.038202 8.258744 4.702491 0.493613 -1.814676 9.318693 -2.709238 10.755049 -0.000005 51 C 4.222009 2.346701 7.763973 -0.191454 30.808524 0.45802230E+03 0.10927662E+05 8.621699 7.214834 0.150947 2.026394 0.998889 29.798465 86.771563 0.602377 0.426184 -1.056282 0.000368 0.006550 -0.005616 0.008635 -0.006790 0.008140 0.004327 -0.060438 -0.040980 -0.028986 -0.009045 0.038031 9.424259 6.885469 0.462384 -3.475330 8.469910 -1.202039 12.917398 -0.000004 52 C 1.663027 9.637146 11.518368 0.596821 23.280001 0.25439156E+03 0.52966099E+04 7.507797 5.683112 -0.175686 2.000040 0.998787 22.581898 63.639364 0.617888 0.476103 -1.016374 -0.043692 -0.068287 0.028592 0.085963 0.032565 0.032984 0.029089 -0.020503 0.350908 -0.093107 -0.036269 0.129375 8.453840 9.477786 -0.244851 -1.345101 10.768967 -1.948213 5.114766 0.000002 53 C 3.748411 4.449166 8.733672 -0.179348 31.303320 0.45309533E+03 0.10806323E+05 8.753706 7.199721 -0.090468 1.947669 0.998828 30.008844 88.043021 0.598611 0.429016 -1.052056 -0.002323 -0.003622 -0.001469 0.004547 -0.010524 0.009182 0.018704 -0.012091 -0.059331 -0.032246 0.006382 0.025864 9.653865 5.861398 1.264933 -2.239153 10.675543 -3.092282 12.424653 -0.000007 54 C 1.032599 2.516648 12.905931 0.647312 22.342960 0.24164812E+03 0.49944723E+04 7.453592 5.629284 -0.300478 1.967546 0.998752 22.330944 63.839156 0.602623 0.491761 -1.002650 -0.036041 0.024329 0.082785 0.093511 -0.060969 0.067745 -0.042930 0.058845 0.071680 -0.079646 -0.041944 0.121590 8.489535 8.776576 2.751148 -2.664910 8.788108 0.699228 7.903921 0.000003 55 C 4.709582 7.744317 1.993625 0.295072 30.731270 0.34607864E+03 0.77745730E+04 9.129398 6.563076 -0.337306 1.917506 0.998574 25.621456 74.770114 0.584162 0.466736 -1.022404 0.025956 0.034300 0.040526 0.059098 0.000746 0.008464 0.013060 -0.045362 -0.045447 -0.025106 -0.008815 0.033920 11.275257 9.089849 3.298004 5.784206 9.692522 4.194772 15.043401 0.000003 56 C 5.698703 9.313533 3.185015 0.044788 34.550417 0.45343667E+03 0.10783511E+05 9.421992 7.252769 -0.140796 1.957619 0.999314 27.787446 80.600673 0.592025 0.435033 -1.051607 -0.070150 -0.025590 -0.056193 0.093453 0.001939 0.025231 0.006987 0.083410 0.079466 -0.055545 0.002458 0.053086 10.853008 7.766132 3.085182 2.878613 15.793428 2.883486 8.999464 0.000000 57 C 5.935502 8.066912 3.736851 -0.026673 34.766249 0.47171517E+03 0.11363168E+05 9.456672 7.403592 -0.256360 1.904312 0.999079 29.279308 86.305221 0.583513 0.435749 -1.048068 -0.056356 -0.043244 -0.039828 0.081439 0.004182 -0.021126 0.033892 0.040654 -0.013157 -0.049798 0.011473 0.038325 10.782625 10.015276 0.328199 5.484467 9.266939 -1.401625 13.065661 -0.000001 58 C 4.056638 7.109303 0.842107 0.058395 34.262520 0.43513101E+03 0.10231341E+05 9.358068 7.064470 -0.233850 1.935552 0.999024 27.218837 78.235135 0.605652 0.430101 -1.055719 -0.020088 -0.020259 -0.019307 0.034449 -0.009962 -0.007328 -0.005849 -0.010372 -0.011804 -0.016290 0.002985 0.013305 11.166156 8.096124 2.133535 4.957956 10.238536 3.415374 15.163809 -0.000001 59 C 3.051213 7.167309 14.622043 0.119134 25.049290 0.32914472E+03 0.72464224E+04 7.574329 6.146293 0.160292 2.076021 0.999704 25.652083 72.281335 0.646396 0.430399 -1.051334 0.023491 -0.037308 0.013634 0.046148 -0.014825 -0.019087 -0.029988 0.032622 -0.028767 -0.048770 0.018511 0.030259 8.337377 5.450853 -0.120556 2.333383 9.426319 1.275208 10.134958 0.000000 60 C 3.494531 5.145238 15.572604 0.119458 24.649087 0.31539116E+03 0.68502351E+04 7.426019 5.966904 0.255820 2.108640 0.999792 25.209175 69.895668 0.666147 0.423331 -1.058729 -0.002582 0.040162 -0.036568 0.054377 -0.006244 -0.030709 -0.017834 0.017486 -0.095331 -0.051339 0.013137 0.038202 8.258742 4.702489 0.493613 1.814675 9.318691 2.709237 10.755045 -0.000005 61 C 3.541891 7.829799 15.738473 -0.191454 30.808518 0.45802224E+03 0.10927660E+05 8.621698 7.214834 0.150947 2.026394 0.998889 29.798463 86.771555 0.602377 0.426184 -1.056282 -0.000368 -0.006550 -0.005616 0.008635 -0.006790 -0.008140 -0.004327 -0.060438 -0.040980 -0.028986 -0.009045 0.038032 9.424257 6.885468 0.462384 3.475329 8.469909 1.202039 12.917395 -0.000004 62 C 6.100873 0.539354 3.543868 0.596821 23.280002 0.25439156E+03 0.52966100E+04 7.507797 5.683112 -0.175685 2.000040 0.998787 22.581898 63.639363 0.617888 0.476103 -1.016374 0.043692 0.068287 0.028592 0.085963 0.032565 -0.032984 -0.029089 -0.020503 0.350908 -0.093107 -0.036269 0.129375 8.453840 9.477786 -0.244851 1.345101 10.768968 1.948213 5.114765 0.000002 63 C 4.015489 5.727334 0.759172 -0.179348 31.303324 0.45309541E+03 0.10806325E+05 8.753707 7.199722 -0.090468 1.947669 0.998828 30.008847 88.043034 0.598611 0.429016 -1.052056 0.002323 0.003622 -0.001469 0.004547 -0.010524 -0.009182 -0.018704 -0.012091 -0.059331 -0.032246 0.006382 0.025864 9.653865 5.861398 1.264933 2.239153 10.675544 3.092281 12.424653 -0.000007 64 C 6.731301 7.659852 4.931431 0.647312 22.342965 0.24164819E+03 0.49944741E+04 7.453593 5.629285 -0.300478 1.967546 0.998752 22.330948 63.839168 0.602623 0.491761 -1.002650 0.036041 -0.024330 0.082785 0.093511 -0.060969 -0.067745 0.042930 0.058845 0.071680 -0.079646 -0.041944 0.121590 8.489535 8.776576 2.751148 2.664910 8.788108 -0.699229 7.903922 0.000004 65 N 0.849371 0.755096 6.541801 -0.317040 36.576073 0.55259883E+03 0.13500237E+05 9.137227 7.544696 0.300096 2.110481 0.998505 28.534079 77.935251 0.649038 0.386282 -1.108009 -0.087624 0.094050 0.190512 0.229822 0.034658 0.049749 -0.098003 -0.032332 -0.240749 -0.151999 0.043685 0.108314 10.217106 5.794087 0.401471 -1.346693 13.015747 3.009041 11.841484 -0.000009 66 N 6.351647 2.018000 10.977697 -0.461185 42.736218 0.70771839E+03 0.18529576E+05 10.200529 8.586556 -0.067486 1.933290 0.999318 33.055020 95.748682 0.598814 0.390669 -1.096746 -0.024824 0.196429 -0.016929 0.198713 -0.002354 -0.017491 0.073852 0.188549 0.200290 -0.152581 0.053146 0.099434 11.369124 10.334850 -2.151374 -4.063461 9.418672 -0.204774 14.353849 -0.000005 67 N 6.745276 3.993259 10.070677 -0.298221 27.370339 0.41478465E+03 0.96172515E+04 7.832452 6.748634 -0.397693 1.916991 0.996901 27.855566 78.978995 0.641560 0.411756 -1.069462 -0.025989 -0.013328 0.057224 0.064247 -0.002378 -0.050255 -0.013658 -0.049826 0.047557 -0.065390 0.014806 0.050584 8.390107 7.008550 -1.533029 -2.825279 9.299170 1.173108 8.862601 0.000000 68 N 6.914529 9.421404 14.516301 -0.317040 36.576067 0.55259871E+03 0.13500233E+05 9.137226 7.544696 0.300095 2.110481 0.998505 28.534075 77.935237 0.649038 0.386282 -1.108009 0.087624 -0.094049 0.190512 0.229822 0.034658 -0.049749 0.098003 -0.032332 -0.240750 -0.151999 0.043685 0.108314 10.217105 5.794087 0.401470 1.346693 13.015746 -3.009042 11.841483 -0.000010 69 N 1.412253 8.158500 3.003197 -0.461185 42.736224 0.70771813E+03 0.18529568E+05 10.200530 8.586555 -0.067485 1.933290 0.999318 33.055021 95.748685 0.598814 0.390669 -1.096746 0.024824 -0.196429 -0.016929 0.198713 -0.002354 0.017491 -0.073853 0.188549 0.200291 -0.152581 0.053146 0.099434 11.369126 10.334852 -2.151375 4.063465 9.418671 0.204772 14.353856 -0.000005 70 N 1.018624 6.183241 2.096177 -0.298221 27.370359 0.41478514E+03 0.96172655E+04 7.832456 6.748639 -0.397694 1.916991 0.996901 27.855572 78.979019 0.641560 0.411756 -1.069462 0.025989 0.013328 0.057224 0.064247 -0.002378 0.050256 0.013658 -0.049826 0.047557 -0.065390 0.014806 0.050585 8.390112 7.008555 -1.533031 2.825282 9.299173 -1.173110 8.862607 0.000000 71 N 4.731321 4.333154 6.541801 -0.317040 36.576056 0.55259850E+03 0.13500226E+05 9.137223 7.544694 0.300097 2.110481 0.998505 28.534070 77.935212 0.649038 0.386282 -1.108009 -0.087624 -0.094050 0.190512 0.229822 -0.034658 0.049749 0.098003 -0.032332 -0.240750 -0.151999 0.043685 0.108314 10.217102 5.794085 -0.401470 -1.346692 13.015742 -3.009039 11.841478 -0.000009 72 N 2.469697 3.070250 10.977697 -0.461185 42.736217 0.70771796E+03 0.18529562E+05 10.200529 8.586554 -0.067485 1.933290 0.999318 33.055017 95.748671 0.598815 0.390669 -1.096746 -0.024824 -0.196429 -0.016929 0.198713 0.002354 -0.017491 -0.073853 0.188549 0.200290 -0.152581 0.053147 0.099434 11.369125 10.334852 2.151375 -4.063465 9.418670 0.204772 14.353855 -0.000005 73 N 2.863326 1.094991 10.070677 -0.298222 27.370360 0.41478515E+03 0.96172659E+04 7.832457 6.748639 -0.397693 1.916991 0.996901 27.855575 78.979031 0.641560 0.411756 -1.069462 -0.025989 0.013328 0.057224 0.064247 0.002378 -0.050256 0.013658 -0.049826 0.047557 -0.065390 0.014806 0.050585 8.390112 7.008555 1.533030 -2.825282 9.299174 -1.173109 8.862608 0.000000 74 N 3.032579 5.843346 14.516301 -0.317040 36.576073 0.55259883E+03 0.13500236E+05 9.137227 7.544696 0.300096 2.110481 0.998505 28.534078 77.935246 0.649038 0.386282 -1.108009 0.087624 0.094050 0.190512 0.229822 -0.034658 -0.049748 -0.098003 -0.032332 -0.240750 -0.151999 0.043685 0.108314 10.217106 5.794087 -0.401471 1.346693 13.015748 3.009041 11.841483 -0.000009 75 N 5.294203 7.106250 3.003197 -0.461185 42.736221 0.70771842E+03 0.18529577E+05 10.200530 8.586557 -0.067486 1.933290 0.999318 33.055021 95.748689 0.598814 0.390669 -1.096746 0.024824 0.196429 -0.016929 0.198713 0.002354 0.017491 0.073853 0.188549 0.200290 -0.152581 0.053146 0.099434 11.369125 10.334852 2.151375 4.063462 9.418674 -0.204774 14.353851 -0.000005 76 N 4.900574 9.081509 2.096177 -0.298221 27.370340 0.41478462E+03 0.96172504E+04 7.832452 6.748634 -0.397693 1.916991 0.996901 27.855565 78.978989 0.641560 0.411756 -1.069463 0.025989 -0.013328 0.057224 0.064247 0.002378 0.050256 -0.013658 -0.049826 0.047557 -0.065390 0.014806 0.050584 8.390108 7.008551 1.533030 2.825280 9.299170 1.173109 8.862602 0.000000 77 O 5.128832 1.409445 13.345485 -0.652228 37.409087 0.56486285E+03 0.13732155E+05 8.778485 7.260492 0.364241 2.142346 0.997986 28.788146 75.814930 0.719930 0.349962 -1.147581 -0.052284 0.069065 0.042951 0.096687 0.008217 0.077281 0.012884 -0.048085 -0.078602 -0.096352 0.029842 0.066509 9.703191 8.960729 -3.315715 0.541486 12.680245 -3.539568 7.468600 -0.000022 78 O 4.100116 3.376563 13.383922 -0.633289 42.004374 0.62848908E+03 0.15730007E+05 9.643692 7.803068 -0.032358 2.023796 0.995756 28.977440 78.043774 0.673613 0.363299 -1.134163 0.044018 -0.056727 0.047579 0.086136 0.003706 0.028794 0.064392 0.049683 -0.085962 -0.087634 0.022319 0.065316 10.983410 12.548837 -5.490281 -3.124452 11.412295 3.474488 8.989097 -0.000011 79 O 4.357101 5.835205 11.855211 -0.677960 40.443390 0.64333119E+03 0.16169013E+05 9.272595 7.821644 0.398468 2.149055 0.996820 29.500264 79.190407 0.683383 0.356609 -1.141326 0.084979 0.075428 -0.023040 0.115938 -0.034044 0.014227 -0.024626 0.144070 0.109874 -0.101213 0.028702 0.072511 9.947851 14.202458 -0.635046 -3.135252 7.974850 0.982045 7.666243 -0.000011 80 O 6.437049 6.495660 11.422674 -0.564333 31.362803 0.45658297E+03 0.10491333E+05 7.681580 6.440731 0.859877 2.302077 0.999748 27.488744 69.654555 0.782372 0.340708 -1.158969 -0.040903 0.009352 0.014117 0.044270 0.089642 0.033342 -0.024258 0.033987 0.174130 -0.128826 0.054201 0.074626 8.379626 8.615073 4.155616 0.318916 11.212464 0.814626 5.311340 -0.000033 81 O 2.635068 8.767055 5.370985 -0.652228 37.409087 0.56486285E+03 0.13732155E+05 8.778486 7.260492 0.364242 2.142346 0.997986 28.788145 75.814928 0.719930 0.349962 -1.147581 0.052283 -0.069065 0.042950 0.096686 0.008217 -0.077282 -0.012884 -0.048086 -0.078603 -0.096352 0.029842 0.066509 9.703192 8.960729 -3.315715 -0.541486 12.680245 3.539568 7.468601 -0.000022 82 O 3.663784 6.799937 5.409422 -0.633289 42.004371 0.62848902E+03 0.15730005E+05 9.643691 7.803067 -0.032358 2.023796 0.995756 28.977439 78.043770 0.673613 0.363299 -1.134163 -0.044019 0.056727 0.047579 0.086136 0.003706 -0.028794 -0.064392 0.049683 -0.085963 -0.087634 0.022319 0.065316 10.983409 12.548837 -5.490280 3.124452 11.412293 -3.474487 8.989096 -0.000011 83 O 3.406799 4.341295 3.880711 -0.677960 40.443376 0.64333101E+03 0.16169007E+05 9.272593 7.821643 0.398469 2.149055 0.996820 29.500258 79.190386 0.683384 0.356609 -1.141326 -0.084979 -0.075428 -0.023039 0.115938 -0.034044 -0.014227 0.024626 0.144070 0.109874 -0.101213 0.028702 0.072511 9.947849 14.202453 -0.635052 3.135251 7.974851 -0.982047 7.666243 -0.000011 84 O 1.326851 3.680840 3.448174 -0.564333 31.362809 0.45658325E+03 0.10491341E+05 7.681582 6.440733 0.859876 2.302077 0.999748 27.488744 69.654557 0.782372 0.340708 -1.158969 0.040904 -0.009352 0.014117 0.044270 0.089642 -0.033342 0.024258 0.033987 0.174132 -0.128827 0.054201 0.074626 8.379628 8.615070 4.155616 -0.318917 11.212471 -0.814627 5.311342 -0.000033 85 O 1.246882 3.678805 13.345485 -0.652228 37.409098 0.56486301E+03 0.13732160E+05 8.778488 7.260494 0.364240 2.142345 0.997986 28.788147 75.814940 0.719929 0.349962 -1.147581 -0.052284 -0.069065 0.042950 0.096687 -0.008217 0.077282 -0.012884 -0.048085 -0.078603 -0.096352 0.029842 0.066509 9.703194 8.960731 3.315716 0.541486 12.680249 3.539570 7.468603 -0.000022 86 O 0.218166 1.711687 13.383922 -0.633289 42.004380 0.62848918E+03 0.15730011E+05 9.643693 7.803069 -0.032359 2.023796 0.995756 28.977441 78.043783 0.673613 0.363299 -1.134163 0.044018 0.056727 0.047579 0.086136 -0.003706 0.028794 -0.064392 0.049683 -0.085963 -0.087635 0.022319 0.065316 10.983411 12.548840 5.490282 -3.124453 11.412296 -3.474488 8.989098 -0.000011 87 O 0.475151 9.429545 11.855211 -0.677960 40.443389 0.64333127E+03 0.16169016E+05 9.272596 7.821645 0.398468 2.149054 0.996820 29.500262 79.190405 0.683383 0.356609 -1.141326 0.084979 -0.075428 -0.023040 0.115938 0.034044 0.014227 0.024626 0.144069 0.109874 -0.101213 0.028702 0.072511 9.947852 14.202457 0.635052 -3.135252 7.974853 -0.982047 7.666245 -0.000011 88 O 2.555099 8.769090 11.422674 -0.564333 31.362804 0.45658316E+03 0.10491338E+05 7.681581 6.440732 0.859878 2.302077 0.999748 27.488743 69.654551 0.782372 0.340708 -1.158969 -0.040904 -0.009352 0.014116 0.044270 -0.089642 0.033342 0.024258 0.033986 0.174131 -0.128826 0.054201 0.074626 8.379626 8.615069 -4.155615 0.318917 11.212468 -0.814627 5.311341 -0.000033 89 O 6.517018 6.497695 5.370985 -0.652228 37.409093 0.56486293E+03 0.13732157E+05 8.778487 7.260493 0.364240 2.142345 0.997986 28.788145 75.814933 0.719929 0.349962 -1.147581 0.052284 0.069065 0.042950 0.096686 -0.008217 -0.077282 0.012884 -0.048085 -0.078603 -0.096352 0.029843 0.066509 9.703193 8.960730 3.315716 -0.541486 12.680248 -3.539569 7.468602 -0.000022 90 O 7.545734 8.464813 5.409422 -0.633289 42.004391 0.62848938E+03 0.15730017E+05 9.643695 7.803070 -0.032360 2.023796 0.995756 28.977445 78.043798 0.673613 0.363299 -1.134163 -0.044018 -0.056727 0.047579 0.086136 -0.003706 -0.028794 0.064392 0.049683 -0.085963 -0.087635 0.022319 0.065316 10.983413 12.548842 5.490283 3.124453 11.412298 3.474489 8.989100 -0.000011 91 O 7.288749 0.746955 3.880711 -0.677960 40.443392 0.64333135E+03 0.16169018E+05 9.272596 7.821645 0.398468 2.149054 0.996820 29.500265 79.190412 0.683383 0.356609 -1.141326 -0.084979 0.075428 -0.023039 0.115938 0.034044 -0.014227 -0.024626 0.144070 0.109874 -0.101213 0.028702 0.072511 9.947851 14.202456 0.635052 3.135252 7.974853 0.982047 7.666245 -0.000011 92 O 5.208801 1.407410 3.448174 -0.564333 31.362798 0.45658304E+03 0.10491335E+05 7.681580 6.440731 0.859877 2.302077 0.999748 27.488741 69.654542 0.782372 0.340708 -1.158969 0.040904 0.009352 0.014117 0.044270 -0.089642 -0.033342 -0.024258 0.033986 0.174131 -0.128826 0.054201 0.074626 8.379625 8.615068 -4.155614 -0.318917 11.212467 0.814626 5.311340 -0.000033 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000363 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= 4044 The rms potential error without charges in kcal/mol is= 4.00447 The rms potential error with partial charges in kcal/mol is= 0.94394 The RRMSE value at monopole order= 0.23572 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.92819 The RRMSE value at monopole order with cloud penetration is= 0.23179 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.65007 The RRMSE value at dipole order= 0.16234 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62814 The RRMSE value at dipole order with cloud penetration= 0.15686 ****************************************************** 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.