196 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.277000 0.000000 0.000000 }, { 0.000000 17.702000 0.000000 }, { -2.697000 0.000000 20.307693 }] Zn -0.903778 9.076701 15.766487 0.756755 Zn -0.003222 0.225700 14.695053 0.756755 Zn 4.483778 8.625300 4.541206 0.756755 Zn 3.583222 17.476300 5.612640 0.756755 H -1.491180 14.002282 12.050585 0.108528 H 0.074297 13.398644 10.476739 0.102148 H 2.065057 12.474599 11.112370 0.103444 H 2.514453 12.161274 13.348247 0.107989 H 2.047480 12.515314 15.630831 0.148547 H 0.809512 13.380942 16.057293 0.151378 H -1.479141 13.338457 15.433847 0.143436 H 3.958744 13.995201 14.284431 0.143965 H 2.666263 8.413761 14.686524 0.093063 H 1.502626 8.442084 12.743077 0.136345 H 4.589696 10.334428 11.027077 0.128427 H -0.607979 10.261849 13.033477 0.091355 H 2.822479 9.557310 9.615693 0.116406 H 1.585489 10.183961 10.332554 0.123187 H -2.217394 7.025924 17.523508 0.089836 H 2.552109 6.863065 19.209047 0.126889 H 1.884695 10.769897 18.912554 0.130904 H 3.471087 10.895581 17.275754 0.102278 H 4.042208 9.362588 0.800123 0.114267 H 3.818847 7.849067 0.501600 0.112841 H 0.584180 5.151282 18.410954 0.108529 H -0.981297 4.547644 19.984801 0.102148 H 3.304943 3.623599 19.349170 0.103443 H 2.855547 3.310274 17.113293 0.107988 H 3.322520 3.664314 14.830708 0.148548 H -1.716512 4.529942 14.404247 0.151379 H 0.572141 4.487457 15.027693 0.143436 H 1.411257 5.144201 16.177108 0.143966 H 2.703737 17.264761 15.775016 0.093064 H 3.867375 17.293084 17.718462 0.136344 H 0.780305 1.483428 19.434462 0.128426 H -0.299021 1.410849 17.428062 0.091356 H 5.244521 0.706310 0.538154 0.116405 H -2.492489 1.332961 20.128985 0.123187 H 1.310394 15.876924 12.938031 0.089836 H 2.817891 15.714065 11.252493 0.126888 H 3.485305 1.918897 11.548985 0.130904 H 1.898913 2.044581 13.185785 0.102275 H 4.024793 0.511588 9.353723 0.114267 H 4.248153 16.700067 9.652246 0.112841 H 5.071180 3.699718 8.257108 0.108528 H 3.505703 4.303356 9.830954 0.102149 H 1.514943 5.227401 9.195323 0.103444 H 1.065547 5.540726 6.959446 0.107988 H 1.532520 5.186686 4.676862 0.148547 H 2.770488 4.321058 4.250400 0.151378 H 5.059141 4.363543 4.873846 0.143436 H -0.378743 3.706799 6.023262 0.143966 H 0.913737 9.288239 5.621169 0.093063 H 2.077375 9.259916 7.564616 0.136345 H -1.009695 7.367572 9.280616 0.128427 H 4.187979 7.440151 7.274216 0.091355 H 0.757521 8.144690 10.692000 0.116406 H 1.994511 7.518039 9.975139 0.123187 H 5.797394 10.676076 2.784185 0.089836 H 1.027891 10.838935 1.098646 0.126889 H 1.695305 6.932103 1.395139 0.130904 H 0.108913 6.806419 3.031939 0.102278 H -0.462207 8.339412 19.507570 0.114264 H -0.238847 9.852933 19.806093 0.112839 H 2.995820 12.550718 1.896739 0.108529 H 4.561297 13.154356 0.322892 0.102148 H 0.275057 14.078401 0.958523 0.103443 H 0.724453 14.391726 3.194400 0.107988 H 0.257480 14.037686 5.476985 0.148548 H 5.296512 13.172058 5.903446 0.151379 H 3.007859 13.214543 5.280000 0.143436 H 2.168744 12.557799 4.130585 0.143966 H 0.876263 0.437239 4.532677 0.093064 H -0.287375 0.408916 2.589231 0.136344 H 2.799696 16.218572 0.873231 0.128426 H 3.879021 16.291151 2.879631 0.091356 H -1.664521 16.995690 19.769539 0.116405 H 6.072489 16.369039 0.178708 0.123187 H 2.269606 1.825076 7.369662 0.089836 H 0.762109 1.987935 9.055200 0.126888 H 0.094695 15.783103 8.758708 0.130903 H 1.681087 15.657419 7.121908 0.102275 H -0.444792 17.190412 10.953970 0.114264 H -0.668153 1.001933 10.655447 0.112839 C 0.784718 12.902988 14.065108 0.095929 C -0.435759 13.469452 13.679262 0.097500 C -0.681720 13.635851 12.326770 -0.168651 C 0.256474 13.269419 11.378400 -0.105291 C 1.438755 12.722427 11.754093 -0.114927 C 1.703551 12.538327 13.092370 -0.168509 C 1.090276 12.625066 15.517108 -0.404100 C 0.377139 11.371765 15.990277 0.676339 C -1.440243 13.965108 14.696677 -0.410591 C -1.102272 15.329932 15.228739 0.676722 C 3.061699 8.792583 13.935139 0.113274 C 2.356018 8.810285 12.773539 -0.188384 C 2.910038 9.383830 11.622093 0.190192 C 4.178396 9.930822 11.756123 -0.215479 C -1.451584 9.877716 12.962400 0.097682 C 2.174095 9.413924 10.324431 -0.234218 C 3.631684 7.795961 17.820001 0.098898 C 2.726827 7.693289 18.829293 -0.207634 C 2.064715 8.810285 19.296370 0.198753 C 2.342463 9.999860 18.660739 -0.192795 C 3.280225 10.072438 17.663631 0.107013 C 3.755849 8.737707 0.115754 -0.220118 C -1.691718 4.051988 16.396431 0.095927 C -0.471241 4.618452 16.782277 0.097496 C -0.225280 4.784851 18.134770 -0.168654 C -1.163474 4.418419 19.083139 -0.105290 C -2.345755 3.871427 18.707447 -0.114921 C 3.666449 3.687327 17.369170 -0.168506 C -1.997276 3.774066 14.944431 -0.404099 C -1.284139 2.520765 14.471262 0.676338 C 0.533243 5.114108 15.764862 -0.410594 C 0.195272 6.478932 15.232801 0.676721 C 2.308301 17.643583 16.526401 0.113275 C 3.013982 17.661285 17.688001 -0.188382 C 2.459962 0.532830 18.839447 0.190195 C 1.191605 1.079822 18.705416 -0.215480 C 0.544584 1.026716 17.499139 0.097681 C 3.195905 0.562924 20.137108 -0.234215 C 1.738316 16.646961 12.641539 0.098899 C 2.643173 16.544289 11.632247 -0.207634 C 3.305285 17.661285 11.165170 0.198755 C 3.027537 1.148860 11.800800 -0.192795 C 2.089776 1.221438 12.797908 0.107013 C 4.311151 17.588707 10.038093 -0.220117 C 2.795282 4.799012 6.242585 0.095929 C 4.015759 4.232548 6.628431 0.097500 C 4.261720 4.066149 7.980923 -0.168652 C 3.323526 4.432581 8.929293 -0.105291 C 2.141245 4.979573 8.553600 -0.114927 C 1.876449 5.163673 7.215323 -0.168509 C 2.489724 5.076934 4.790585 -0.404099 C 3.202861 6.330235 4.317416 0.676339 C 5.020243 3.736892 5.611016 -0.410591 C 4.682272 2.372068 5.078954 0.676721 C 0.518301 8.909417 6.372554 0.113274 C 1.223982 8.891715 7.534154 -0.188384 C 0.669962 8.318170 8.685600 0.190192 C -0.598395 7.771178 8.551570 -0.215479 C 5.031584 7.824284 7.345293 0.097681 C 1.405905 8.288076 9.983262 -0.234218 C -0.051684 9.906039 2.487692 0.098899 C 0.853173 10.008711 1.478400 -0.207635 C 1.515285 8.891715 1.011323 0.198750 C 1.237537 7.702140 1.646954 -0.192794 C 0.299775 7.629562 2.644062 0.107013 C -0.175849 8.964293 20.191939 -0.220074 C 5.271718 13.650012 3.911262 0.095927 C 4.051241 13.083548 3.525416 0.097495 C 3.805280 12.917149 2.172923 -0.168655 C 4.743474 13.283581 1.224554 -0.105290 C 5.925755 13.830573 1.600246 -0.114920 C -0.086449 14.014673 2.938523 -0.168506 C -0.699724 13.927934 5.363262 -0.404099 C 4.864139 15.181235 5.836431 0.676338 C 3.046757 12.587892 4.542831 -0.410594 C 3.384728 11.223068 5.074892 0.676721 C 1.271699 0.058417 3.781292 0.113275 C 0.566018 0.040715 2.619692 -0.188381 C 1.120038 17.169170 1.468246 0.190195 C 2.388396 16.622178 1.602277 -0.215480 C 3.035416 16.675284 2.808554 0.097680 C 0.384095 17.139076 0.170585 -0.234215 C 1.841684 1.055039 7.666154 0.098900 C 0.936827 1.157711 8.675446 -0.207634 C 0.274715 0.040715 9.142523 0.198751 C 0.552463 16.553140 8.506893 -0.192794 C 1.490224 16.480562 7.509785 0.107013 C -0.731151 0.113293 10.269600 -0.220072 N 4.292850 9.291780 14.046831 -0.229618 N 3.931833 8.973144 17.233108 -0.228135 N 1.077150 0.440780 16.414708 -0.229625 N 1.438167 0.122144 13.228431 -0.228139 N -0.712850 8.410220 6.260862 -0.229618 N -0.351833 8.728856 3.074585 -0.228134 N 2.502850 17.261220 3.892985 -0.229625 N 2.141833 17.579856 7.079262 -0.228139 O 0.550605 10.332657 15.336370 -0.583214 O -0.358847 11.380616 16.942708 -0.613258 O -0.723476 16.170777 14.361600 -0.597373 O -1.197821 15.588381 16.435016 -0.602013 O -1.457605 1.481657 15.125170 -0.583213 O -0.548153 2.529616 13.518831 -0.613255 O -0.183524 7.319777 16.099939 -0.597371 O 0.290821 6.737381 14.026524 -0.602013 O 3.029395 7.369343 4.971323 -0.583214 O 3.938847 6.321384 3.364985 -0.613258 O 4.303476 1.531223 5.946093 -0.597373 O 4.777821 2.113619 3.872677 -0.602014 O 5.037605 16.220343 5.182523 -0.583213 O 4.128153 15.172384 6.788862 -0.613255 O 3.763524 10.382223 4.207754 -0.597371 O 3.289179 10.964619 6.281169 -0.602013 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 Zn -0.903778 9.076701 15.766487 0.756755 90.851726 0.20864119E+04 0.68208457E+05 16.469236 14.903406 0.369333 1.959073 0.997146 48.714526 134.689032 0.469316 0.399211 -1.144747 0.101056 -0.012440 0.018784 0.103537 0.006952 0.002933 0.007156 -0.087060 -0.103861 -0.035795 -0.026159 0.061954 17.815370 17.758328 0.868530 -0.347652 18.987596 -2.562403 16.700188 -0.000002 2 Zn -0.003222 0.225700 14.695053 0.756755 90.851482 0.20864047E+04 0.68208156E+05 16.469202 14.903376 0.369338 1.959075 0.997146 48.714454 134.688726 0.469317 0.399211 -1.144747 -0.101059 -0.012442 -0.018785 0.103540 -0.006952 0.002934 -0.007156 -0.087054 -0.103848 -0.035791 -0.026158 0.061949 17.815334 17.758289 -0.868512 -0.347635 18.987536 2.562402 16.700177 -0.000001 3 Zn 4.483778 8.625300 4.541206 0.756755 90.851709 0.20864114E+04 0.68208434E+05 16.469232 14.903403 0.369334 1.959073 0.997146 48.714523 134.689009 0.469316 0.399211 -1.144747 -0.101056 0.012440 -0.018784 0.103537 0.006952 0.002933 0.007156 -0.087060 -0.103860 -0.035794 -0.026159 0.061954 17.815366 17.758319 0.868516 -0.347650 18.987595 -2.562404 16.700184 -0.000002 4 Zn 3.583222 17.476300 5.612640 0.756755 90.851506 0.20864055E+04 0.68208184E+05 16.469204 14.903377 0.369340 1.959075 0.997146 48.714463 134.688751 0.469317 0.399211 -1.144747 0.101059 0.012442 0.018785 0.103540 -0.006952 0.002934 -0.007155 -0.087055 -0.103847 -0.035791 -0.026158 0.061949 17.815336 17.758288 -0.868512 -0.347634 18.987538 2.562403 16.700182 -0.000001 5 H -1.491180 14.002282 12.050585 0.108528 1.002962 0.72571335E+01 0.69778013E+02 1.673191 1.589520 -0.908349 2.442017 0.998512 3.512328 9.844917 0.487927 1.305564 -0.702889 -0.027527 0.014353 -0.010390 0.032737 -0.009034 0.001119 -0.001863 0.016776 0.031033 -0.017557 0.006379 0.011178 1.702150 2.091106 -0.321892 0.196037 1.549270 -0.128259 1.466074 -0.000002 6 H 0.074297 13.398644 10.476739 0.102148 1.028138 0.71890730E+01 0.67388539E+02 1.559481 1.474105 -0.747162 2.513269 0.999789 3.165156 8.124016 0.576472 1.133483 -0.745160 -0.006068 0.004859 -0.036267 0.037091 -0.012546 -0.001502 -0.000892 0.023593 0.038479 -0.023689 0.010387 0.013302 1.584083 1.318619 -0.044292 0.147726 1.364323 -0.169866 2.069306 -0.000002 7 H 2.065057 12.474599 11.112370 0.103444 1.107386 0.80256265E+01 0.78139486E+02 1.709827 1.613452 -0.778704 2.499008 0.999485 3.370333 9.121680 0.517190 1.216366 -0.724537 0.023940 -0.009003 -0.027108 0.037269 -0.011751 -0.004594 -0.000204 0.020822 0.041302 -0.022703 0.006533 0.016170 1.736879 1.824373 -0.218345 -0.392902 1.596963 0.210592 1.789303 -0.000002 8 H 2.514453 12.161274 13.348247 0.107989 0.952977 0.69393219E+01 0.66716726E+02 1.680727 1.603053 -1.178381 2.319870 0.994355 3.734086 10.852958 0.458753 1.388705 -0.684475 0.028880 -0.016049 0.009967 0.034511 -0.009107 0.004024 -0.005418 0.019655 0.022453 -0.017674 0.003110 0.014564 1.712286 2.126477 -0.294247 0.169913 1.560619 -0.053799 1.449762 -0.000001 9 H 2.047480 12.515314 15.630831 0.148547 0.908908 0.66169559E+01 0.62186390E+02 1.582396 1.526995 -0.755629 2.531479 0.999311 3.298917 9.149357 0.493198 1.321442 -0.700590 0.021782 -0.000636 -0.000749 0.021804 -0.002362 0.002156 0.002123 0.011217 0.000304 -0.007044 0.000525 0.006519 1.603339 2.075174 -0.049485 0.098132 1.365797 -0.072146 1.369046 -0.000003 10 H 0.809512 13.380942 16.057293 0.151378 1.085440 0.85123110E+01 0.85244278E+02 1.786336 1.737488 -1.122183 2.360557 0.996499 3.507842 10.060319 0.459897 1.329926 -0.699094 -0.009941 0.020021 0.011969 0.025356 -0.000771 0.002501 0.001826 -0.007366 -0.001418 -0.005150 0.000568 0.004582 1.794852 1.595278 -0.197298 -0.061013 2.102320 0.287437 1.686959 -0.000002 11 H -1.479141 13.338457 15.433847 0.143436 1.076664 0.83860684E+01 0.84439156E+02 1.825648 1.759574 -1.313626 2.260415 0.994446 3.799101 11.258218 0.439372 1.384484 -0.685773 0.004187 -0.014696 0.018562 0.024043 -0.001240 -0.002400 -0.003466 -0.003649 -0.006518 -0.005471 0.000804 0.004668 1.855720 1.636897 0.008480 -0.011488 2.056289 -0.455938 1.873973 -0.000003 12 H 3.958744 13.995201 14.284431 0.143965 0.925970 0.68419295E+01 0.65390034E+02 1.647862 1.586789 -0.980724 2.418873 0.996925 3.553111 10.215275 0.464389 1.380039 -0.687206 -0.017568 0.001971 -0.010392 0.020506 -0.004214 -0.001140 0.000500 0.009220 -0.000759 -0.006120 -0.000478 0.006598 1.677618 2.149866 0.051789 0.274474 1.422780 0.006562 1.460207 -0.000003 13 H 2.666263 8.413761 14.686524 0.093063 1.046857 0.75319294E+01 0.73642848E+02 1.769679 1.654074 -1.165713 2.326022 0.994944 3.720738 10.775821 0.459883 1.362181 -0.690306 -0.027767 -0.020586 0.034297 0.048693 0.006431 -0.005628 -0.011647 0.009508 0.013088 -0.014644 -0.001882 0.016526 1.817996 1.668240 0.189277 -0.314072 1.566590 -0.375993 2.219159 -0.000001 14 H 1.502626 8.442084 12.743077 0.136345 0.943921 0.68032407E+01 0.65202753E+02 1.680091 1.594892 -1.295081 2.277546 0.994532 3.682457 10.749156 0.455804 1.402096 -0.681605 -0.030441 -0.013951 0.000680 0.033493 0.004529 0.005393 -0.001455 0.012230 0.011543 -0.010273 0.000547 0.009726 1.711759 2.092361 0.304714 0.030065 1.466289 -0.022662 1.576628 -0.000000 15 H 4.589696 10.334428 11.027077 0.128427 1.031537 0.76734979E+01 0.74334376E+02 1.671488 1.611715 -0.879016 2.469249 0.999438 3.334769 9.185685 0.498076 1.269446 -0.712437 0.013804 0.014968 -0.026258 0.033227 0.005013 0.000475 -0.008181 0.017033 0.023461 -0.016455 0.005469 0.010986 1.676290 1.669046 0.176760 -0.245821 1.498192 -0.179480 1.861633 -0.000002 16 H -0.607979 10.261849 13.033477 0.091355 1.007714 0.71119835E+01 0.68895032E+02 1.751331 1.625099 -1.238708 2.284312 0.994207 3.858579 11.309070 0.454055 1.392517 -0.683044 0.041839 0.018634 -0.000608 0.045805 0.008983 -0.004636 -0.006517 0.016834 0.009298 -0.014917 -0.000014 0.014931 1.819409 2.377634 0.432489 0.150621 1.612108 0.065142 1.468484 -0.000001 17 H 2.822479 9.557310 9.615693 0.116406 1.043429 0.79750322E+01 0.78415492E+02 1.724053 1.666741 -0.856448 2.469116 0.997834 3.526118 9.955291 0.476872 1.306276 -0.703644 0.015408 -0.004676 -0.022914 0.028006 0.005689 -0.003743 0.002486 0.000815 0.006566 -0.008584 0.003270 0.005315 1.749188 1.812481 0.070879 -0.285450 1.396290 0.050254 2.038793 -0.000002 18 H 1.585489 10.183961 10.332554 0.123187 1.005381 0.76809984E+01 0.74672212E+02 1.667133 1.623501 -0.751936 2.514607 0.999073 3.466857 9.670624 0.489605 1.286823 -0.707671 -0.023312 0.011992 -0.001123 0.026240 -0.002465 -0.000396 -0.002564 0.001739 -0.020657 -0.007621 0.001453 0.006168 1.684647 1.642788 -0.362644 -0.017207 1.956564 0.180711 1.454590 -0.000000 19 H -2.217394 7.025924 17.523508 0.089836 1.090802 0.78109182E+01 0.77275759E+02 1.824043 1.685331 -1.423050 2.192749 0.992738 3.958292 11.633287 0.454010 1.363639 -0.688268 0.016647 -0.039377 -0.012538 0.044552 -0.002133 -0.006110 -0.000509 -0.020120 -0.004531 -0.012844 0.001803 0.011040 1.895714 1.787492 -0.505609 -0.275305 2.288813 0.343756 1.610838 -0.000002 20 H 2.552109 6.863065 19.209047 0.126889 1.000873 0.75282595E+01 0.72941028E+02 1.663232 1.615469 -1.017229 2.402266 0.998134 3.443187 9.640251 0.486289 1.299973 -0.704711 -0.008132 -0.028190 0.012711 0.031975 0.001730 -0.011284 -0.006456 -0.010213 -0.005027 -0.014801 0.001410 0.013391 1.659524 1.475299 0.096976 -0.099415 2.006036 -0.169400 1.497236 -0.000001 21 H 1.884695 10.769897 18.912554 0.130904 0.938936 0.68889911E+01 0.65265728E+02 1.594787 1.545806 -0.879618 2.472939 0.999242 3.329422 9.209872 0.497040 1.300725 -0.704793 -0.019034 0.026471 0.005890 0.033132 -0.002745 -0.014823 -0.003400 -0.014780 -0.009145 -0.019993 0.009204 0.010789 1.598036 1.527208 -0.270444 -0.145575 1.773333 0.152085 1.493567 -0.000001 22 H 3.471087 10.895581 17.275754 0.102278 1.084561 0.77601748E+01 0.75739283E+02 1.757732 1.639278 -0.920463 2.442713 0.998582 3.494850 9.811705 0.483272 1.298569 -0.705099 0.008391 0.046267 -0.014687 0.049262 -0.004070 -0.007737 -0.002339 -0.027162 -0.014555 -0.017022 0.000345 0.016677 1.805555 1.569230 0.192425 -0.148177 2.139934 -0.480114 1.707501 -0.000001 23 H 4.042208 9.362588 0.800123 0.114267 0.945736 0.71406569E+01 0.68902150E+02 1.662113 1.612029 -0.947559 2.422585 0.996216 3.673482 10.573964 0.465128 1.364705 -0.689888 -0.010162 0.022104 0.016750 0.029536 -0.002566 0.000748 0.004514 -0.007118 0.002796 -0.005742 -0.001144 0.006886 1.691371 1.645039 0.203826 0.265447 1.562837 0.378314 1.866238 -0.000001 24 H 3.818847 7.849067 0.501600 0.112841 1.025229 0.81596754E+01 0.80810769E+02 1.711997 1.692622 -0.891300 2.450608 0.997264 3.589413 10.219756 0.469712 1.316675 -0.701214 -0.013072 -0.024326 0.005484 0.028155 -0.000104 -0.000848 -0.000572 -0.006253 -0.017538 -0.005999 -0.000079 0.006077 1.710407 1.613981 -0.081987 -0.024649 1.885375 -0.245886 1.631866 -0.000003 25 H 0.584180 5.151282 18.410954 0.108529 1.002969 0.72571974E+01 0.69778801E+02 1.673200 1.589528 -0.908361 2.442010 0.998512 3.512344 9.844983 0.487925 1.305565 -0.702888 0.027527 0.014352 0.010390 0.032736 0.009034 0.001119 0.001863 0.016777 0.031034 -0.017558 0.006379 0.011179 1.702159 2.091118 0.321894 0.196038 1.549278 0.128260 1.466081 -0.000001 26 H -0.981297 4.547644 19.984801 0.102148 1.028136 0.71890509E+01 0.67388228E+02 1.559474 1.474098 -0.747160 2.513270 0.999789 3.165149 8.123971 0.576476 1.133477 -0.745162 0.006068 0.004859 0.036268 0.037091 0.012546 -0.001503 0.000892 0.023594 0.038479 -0.023689 0.010387 0.013302 1.584075 1.318613 0.044292 0.147725 1.364317 0.169864 2.069295 -0.000002 27 H 3.304943 3.623599 19.349170 0.103443 1.107376 0.80255325E+01 0.78138267E+02 1.709812 1.613437 -0.778691 2.499014 0.999486 3.370310 9.121571 0.517195 1.216359 -0.724538 -0.023940 -0.009003 0.027108 0.037270 0.011751 -0.004595 0.000204 0.020822 0.041304 -0.022703 0.006532 0.016171 1.736863 1.824355 0.218342 -0.392898 1.596948 -0.210589 1.789286 -0.000002 28 H 2.855547 3.310274 17.113293 0.107988 0.952982 0.69393708E+01 0.66717326E+02 1.680734 1.603059 -1.178389 2.319865 0.994355 3.734103 10.853024 0.458751 1.388705 -0.684474 -0.028880 -0.016049 -0.009967 0.034510 0.009107 0.004024 0.005418 0.019655 0.022453 -0.017674 0.003110 0.014564 1.712293 2.126488 0.294249 0.169914 1.560625 0.053799 1.449767 -0.000001 29 H 3.322520 3.664314 14.830708 0.148548 0.908911 0.66169898E+01 0.62186801E+02 1.582400 1.526999 -0.755638 2.531475 0.999311 3.298928 9.149401 0.493196 1.321443 -0.700589 -0.021781 -0.000636 0.000749 0.021803 0.002362 0.002156 -0.002123 0.011216 0.000304 -0.007044 0.000526 0.006518 1.603344 2.075182 0.049485 0.098133 1.365801 0.072147 1.369050 -0.000003 30 H -1.716512 4.529942 14.404247 0.151379 1.085431 0.85122259E+01 0.85243240E+02 1.786329 1.737482 -1.122175 2.360562 0.996499 3.507829 10.060281 0.459897 1.329930 -0.699093 0.009941 0.020021 -0.011969 0.025356 0.000771 0.002501 -0.001826 -0.007367 -0.001418 -0.005150 0.000568 0.004582 1.794846 1.595273 0.197297 -0.061012 2.102312 -0.287435 1.686952 -0.000002 31 H 0.572141 4.487457 15.027693 0.143436 1.076675 0.83861789E+01 0.84440579E+02 1.825661 1.759586 -1.313649 2.260403 0.994445 3.799132 11.258344 0.439370 1.384485 -0.685773 -0.004187 -0.014696 -0.018562 0.024042 0.001240 -0.002400 0.003466 -0.003648 -0.006519 -0.005471 0.000804 0.004667 1.855734 1.636909 -0.008480 -0.011488 2.056307 0.455943 1.873987 -0.000003 32 H 1.411257 5.144201 16.177108 0.143966 0.925970 0.68419389E+01 0.65390174E+02 1.647865 1.586793 -0.980733 2.418869 0.996925 3.553117 10.215310 0.464387 1.380042 -0.687206 0.017568 0.001971 0.010392 0.020506 0.004214 -0.001140 -0.000500 0.009220 -0.000759 -0.006120 -0.000478 0.006598 1.677621 2.149871 -0.051789 0.274475 1.422783 -0.006562 1.460210 -0.000004 33 H 2.703737 17.264761 15.775016 0.093064 1.046853 0.75318971E+01 0.73642456E+02 1.769676 1.654071 -1.165711 2.326024 0.994944 3.720729 10.775791 0.459883 1.362182 -0.690306 0.027768 -0.020586 -0.034297 0.048694 -0.006432 -0.005628 0.011647 0.009508 0.013089 -0.014644 -0.001882 0.016527 1.817993 1.668236 -0.189276 -0.314071 1.566587 0.375992 2.219154 -0.000001 34 H 3.867375 17.293084 17.718462 0.136344 0.943919 0.68032177E+01 0.65202451E+02 1.680086 1.594887 -1.295071 2.277552 0.994532 3.682445 10.749100 0.455806 1.402093 -0.681605 0.030442 -0.013951 -0.000679 0.033493 -0.004529 0.005393 0.001455 0.012230 0.011543 -0.010273 0.000547 0.009726 1.711754 2.092355 -0.304713 0.030064 1.466285 0.022662 1.576623 -0.000001 35 H 0.780305 1.483428 19.434462 0.128426 1.031548 0.76735977E+01 0.74335604E+02 1.671501 1.611726 -0.879030 2.469241 0.999437 3.334790 9.185767 0.498074 1.269448 -0.712437 -0.013804 0.014967 0.026258 0.033227 -0.005013 0.000476 0.008181 0.017034 0.023461 -0.016455 0.005469 0.010986 1.676303 1.669059 -0.176762 -0.245824 1.498202 0.179482 1.861647 -0.000001 36 H -0.299021 1.410849 17.428062 0.091356 1.007709 0.71119362E+01 0.68894453E+02 1.751325 1.625094 -1.238700 2.284317 0.994207 3.858563 11.309010 0.454056 1.392517 -0.683044 -0.041839 0.018634 0.000608 0.045805 -0.008983 -0.004636 0.006517 0.016834 0.009297 -0.014916 -0.000014 0.014931 1.819402 2.377624 -0.432486 0.150620 1.612103 -0.065142 1.468479 -0.000001 37 H 5.244521 0.706310 0.538154 0.116405 1.043433 0.79750716E+01 0.78415960E+02 1.724056 1.666744 -0.856451 2.469114 0.997834 3.526124 9.955307 0.476872 1.306274 -0.703645 -0.015408 -0.004676 0.022914 0.028006 -0.005689 -0.003743 -0.002486 0.000814 0.006567 -0.008584 0.003270 0.005315 1.749192 1.812484 -0.070880 -0.285451 1.396292 -0.050254 2.038798 -0.000002 38 H -2.492489 1.332961 20.128985 0.123187 1.005380 0.76809950E+01 0.74672159E+02 1.667132 1.623500 -0.751936 2.514607 0.999074 3.466853 9.670607 0.489605 1.286822 -0.707672 0.023312 0.011993 0.001123 0.026240 0.002465 -0.000396 0.002564 0.001739 -0.020657 -0.007621 0.001454 0.006168 1.684646 1.642787 0.362644 -0.017207 1.956562 -0.180711 1.454589 -0.000001 39 H 1.310394 15.876924 12.938031 0.089836 1.090810 0.78109878E+01 0.77276604E+02 1.824049 1.685336 -1.423058 2.192744 0.992738 3.958308 11.633338 0.454010 1.363636 -0.688269 -0.016647 -0.039377 0.012538 0.044552 0.002133 -0.006110 0.000509 -0.020119 -0.004532 -0.012843 0.001803 0.011040 1.895721 1.787499 0.505613 -0.275306 2.288823 -0.343758 1.610843 -0.000002 40 H 2.817891 15.714065 11.252493 0.126888 1.000881 0.75283369E+01 0.72941991E+02 1.663242 1.615479 -1.017244 2.402258 0.998134 3.443208 9.640335 0.486287 1.299975 -0.704710 0.008133 -0.028190 -0.012711 0.031974 -0.001730 -0.011285 0.006455 -0.010212 -0.005027 -0.014801 0.001410 0.013391 1.659534 1.475308 -0.096977 -0.099416 2.006050 0.169402 1.497245 -0.000001 41 H 3.485305 1.918897 11.548985 0.130904 0.938938 0.68890103E+01 0.65265990E+02 1.594793 1.545811 -0.879622 2.472938 0.999242 3.329431 9.209919 0.497037 1.300729 -0.704791 0.019035 0.026471 -0.005890 0.033132 0.002745 -0.014823 0.003400 -0.014780 -0.009146 -0.019993 0.009204 0.010788 1.598041 1.527213 0.270446 -0.145576 1.773339 -0.152086 1.493572 -0.000001 42 H 1.898913 2.044581 13.185785 0.102275 1.084580 0.77603394E+01 0.75741330E+02 1.757754 1.639297 -0.920481 2.442702 0.998582 3.494891 9.811865 0.483268 1.298572 -0.705098 -0.008391 0.046266 0.014687 0.049261 0.004071 -0.007737 0.002339 -0.027161 -0.014555 -0.017022 0.000345 0.016677 1.805579 1.569249 -0.192429 -0.148181 2.139964 0.480124 1.707523 -0.000001 43 H 4.024793 0.511588 9.353723 0.114267 0.945739 0.71406802E+01 0.68902433E+02 1.662115 1.612031 -0.947562 2.422583 0.996216 3.673488 10.573986 0.465128 1.364704 -0.689888 0.010163 0.022104 -0.016750 0.029537 0.002567 0.000747 -0.004515 -0.007118 0.002797 -0.005742 -0.001144 0.006886 1.691374 1.645041 -0.203826 0.265448 1.562839 -0.378315 1.866241 -0.000001 44 H 4.248153 16.700067 9.652246 0.112841 1.025230 0.81596934E+01 0.80811004E+02 1.712000 1.692625 -0.891304 2.450607 0.997264 3.589418 10.219779 0.469711 1.316676 -0.701214 0.013072 -0.024326 -0.005484 0.028155 0.000103 -0.000848 0.000572 -0.006254 -0.017537 -0.005998 -0.000079 0.006078 1.710410 1.613983 0.081987 -0.024649 1.885378 0.245887 1.631869 -0.000004 45 H 5.071180 3.699718 8.257108 0.108528 1.002961 0.72571221E+01 0.69777879E+02 1.673190 1.589519 -0.908347 2.442018 0.998512 3.512325 9.844908 0.487927 1.305564 -0.702889 0.027527 -0.014353 0.010390 0.032737 -0.009034 0.001119 -0.001863 0.016776 0.031033 -0.017557 0.006379 0.011178 1.702149 2.091105 -0.321891 0.196037 1.549269 -0.128259 1.466074 -0.000002 46 H 3.505703 4.303356 9.830954 0.102149 1.028136 0.71890541E+01 0.67388317E+02 1.559479 1.474103 -0.747160 2.513271 0.999789 3.165152 8.124003 0.576472 1.133483 -0.745160 0.006068 -0.004859 0.036268 0.037092 -0.012546 -0.001502 -0.000892 0.023594 0.038479 -0.023689 0.010387 0.013302 1.584080 1.318618 -0.044292 0.147726 1.364321 -0.169865 2.069302 -0.000002 47 H 1.514943 5.227401 9.195323 0.103444 1.107385 0.80256224E+01 0.78139437E+02 1.709827 1.613451 -0.778703 2.499009 0.999485 3.370332 9.121677 0.517190 1.216366 -0.724537 -0.023940 0.009003 0.027108 0.037269 -0.011751 -0.004594 -0.000204 0.020822 0.041302 -0.022703 0.006533 0.016170 1.736879 1.824372 -0.218345 -0.392902 1.596963 0.210592 1.789302 -0.000002 48 H 1.065547 5.540726 6.959446 0.107988 0.952977 0.69393207E+01 0.66716711E+02 1.680727 1.603053 -1.178381 2.319870 0.994355 3.734086 10.852958 0.458752 1.388705 -0.684475 -0.028880 0.016049 -0.009967 0.034511 -0.009107 0.004024 -0.005418 0.019655 0.022453 -0.017674 0.003110 0.014564 1.712286 2.126477 -0.294247 0.169913 1.560619 -0.053799 1.449762 -0.000001 49 H 1.532520 5.186686 4.676862 0.148547 0.908909 0.66169617E+01 0.62186451E+02 1.582395 1.526995 -0.755629 2.531479 0.999311 3.298918 9.149357 0.493198 1.321441 -0.700590 -0.021782 0.000636 0.000749 0.021804 -0.002362 0.002156 0.002123 0.011217 0.000304 -0.007044 0.000526 0.006519 1.603339 2.075174 -0.049485 0.098132 1.365797 -0.072146 1.369046 -0.000003 50 H 2.770488 4.321058 4.250400 0.151378 1.085440 0.85123124E+01 0.85244287E+02 1.786335 1.737488 -1.122183 2.360557 0.996499 3.507842 10.060315 0.459898 1.329925 -0.699094 0.009941 -0.020021 -0.011969 0.025356 -0.000771 0.002501 0.001826 -0.007366 -0.001418 -0.005150 0.000568 0.004582 1.794852 1.595278 -0.197298 -0.061013 2.102320 0.287437 1.686958 -0.000002 51 H 5.059141 4.363543 4.873846 0.143436 1.076665 0.83860755E+01 0.84439240E+02 1.825648 1.759574 -1.313627 2.260414 0.994446 3.799102 11.258219 0.439372 1.384483 -0.685773 -0.004187 0.014696 -0.018562 0.024043 -0.001240 -0.002400 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-0.005999 -0.000079 0.006078 1.710423 1.613993 0.081989 -0.024649 1.885397 0.245892 1.631879 -0.000004 85 C 0.784718 12.902988 14.065108 0.095929 29.971483 0.42331143E+03 0.98686607E+04 8.488310 6.970521 0.020245 2.020758 0.999599 26.556598 75.593009 0.610388 0.430429 -1.057279 0.030362 -0.028865 0.064484 0.076898 -0.002673 0.010500 -0.003411 -0.024689 0.182014 -0.043944 -0.017951 0.061895 9.155373 9.628473 -2.619222 -0.466724 6.891544 -1.565155 10.946102 0.000024 86 C -0.435759 13.469452 13.679262 0.097500 30.049715 0.43103362E+03 0.10106647E+05 8.545076 7.066691 -0.058967 1.995088 0.999596 26.749538 76.669345 0.601254 0.434463 -1.053518 -0.054631 0.041627 0.034695 0.076949 -0.010827 -0.044911 0.010686 0.008220 0.057555 -0.039913 -0.016738 0.056652 9.158058 9.831482 -3.261307 -0.764916 7.359374 0.329231 10.283318 -0.000017 87 C -0.681720 13.635851 12.326770 -0.168651 30.839383 0.46617861E+03 0.11182676E+05 8.548859 7.254100 0.120007 2.001695 0.999643 30.359182 88.935519 0.603207 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7.980923 -0.168652 30.839376 0.46617849E+03 0.11182672E+05 8.548857 7.254098 0.120009 2.001696 0.999643 30.359175 88.935484 0.603208 0.423298 -1.057016 -0.022766 -0.004990 0.015214 0.027833 -0.021996 0.005688 0.002060 0.028666 -0.038483 -0.022113 -0.010909 0.033023 8.898498 9.675259 -2.080551 -0.793962 6.297909 0.024031 10.722327 0.000017 132 C 3.323526 4.432581 8.929293 -0.105291 28.655563 0.40747069E+03 0.94164448E+04 8.031728 6.698571 0.322937 2.072317 0.999565 28.792939 81.805030 0.641824 0.412952 -1.067473 -0.001056 -0.000815 -0.033789 0.033815 -0.012360 0.007019 -0.004385 0.017473 0.108830 -0.033281 -0.004664 0.037945 8.426653 9.524353 -2.418973 -0.382188 6.295674 -0.386113 9.459933 -0.000015 133 C 2.141245 4.979573 8.553600 -0.114927 28.737635 0.41828709E+03 0.97638337E+04 8.124606 6.842058 0.203245 2.035197 0.999811 29.286159 84.580267 0.625216 0.419692 -1.059469 0.016857 -0.003072 -0.026984 0.031964 -0.011216 -0.023516 0.001647 0.015349 0.059518 -0.026445 -0.009384 0.035830 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25.799416 0.33227553E+03 0.73589589E+04 7.782259 6.226405 -0.035672 2.008138 0.999483 26.144289 74.755835 0.632092 0.437530 -1.043285 0.030280 -0.019739 -0.019606 0.041121 0.013621 -0.030748 0.000142 -0.038599 -0.101623 -0.053265 0.011262 0.042003 8.533510 10.018275 -1.716626 1.462056 5.187808 1.167322 10.394447 0.000053 162 C 0.566018 0.040715 2.619692 -0.188381 32.383809 0.45677407E+03 0.10919750E+05 8.983949 7.261847 -0.101732 1.954250 0.997326 29.819849 87.687147 0.591794 0.432936 -1.049316 -0.001316 0.001016 0.017348 0.017428 0.010701 0.004018 -0.012101 -0.004872 -0.033075 -0.020132 0.001687 0.018445 9.879674 9.988130 -1.620241 1.726749 5.798407 1.217659 13.852485 -0.000067 163 C 1.120038 17.169170 1.468246 0.190195 31.139624 0.37724816E+03 0.85250745E+04 8.792660 6.583364 0.018743 2.039022 0.999511 24.882298 69.200258 0.629122 0.430824 -1.059520 -0.019175 -0.004944 -0.029963 0.035916 0.000449 0.015027 -0.010389 -0.011008 0.014754 -0.019670 0.000232 0.019438 10.471864 11.081951 -2.341063 4.028744 5.752103 -0.412251 14.581540 0.000064 164 C 2.388396 16.622178 1.602277 -0.215480 31.880086 0.44508546E+03 0.10512616E+05 8.658751 6.995198 0.367683 2.092624 0.999508 29.593905 84.932807 0.629000 0.412276 -1.068181 0.006136 -0.008548 0.007315 0.012815 0.010989 -0.011389 0.015732 -0.007767 0.029899 -0.026279 0.004795 0.021484 9.536430 11.743210 -2.331928 2.781403 5.880251 0.009081 10.985828 -0.000062 165 C 3.035416 16.675284 2.808554 0.097680 26.581270 0.35256226E+03 0.79230167E+04 7.967477 6.438342 -0.001475 2.015201 0.999250 26.584324 76.514431 0.618170 0.440904 -1.041518 -0.035103 0.031005 0.025171 0.053171 0.007266 -0.021087 -0.008357 -0.006833 -0.083660 -0.037619 0.008769 0.028850 8.723267 10.034258 -2.188984 1.649964 5.820714 1.014992 10.314828 0.000059 166 C 0.384095 17.139076 0.170585 -0.234215 29.619503 0.39677395E+03 0.91909918E+04 8.498966 6.653485 -0.143303 1.948981 0.998304 29.477708 86.356812 0.631976 0.418395 -1.054431 -0.033110 0.089269 0.021191 0.097541 -0.016887 -0.003319 -0.007902 0.016387 0.003044 -0.022346 0.003960 0.018386 10.121525 9.116437 -1.776340 4.028200 8.006077 -3.097546 13.242061 0.000006 167 C 1.841684 1.055039 7.666154 0.098900 25.774749 0.34446810E+03 0.77023153E+04 7.807188 6.358086 0.034307 2.029915 0.999285 26.473327 76.197923 0.622442 0.440083 -1.041189 -0.007426 -0.050344 -0.011045 0.052074 -0.002957 0.032673 -0.011335 -0.003316 -0.014071 -0.035830 0.001755 0.034075 8.527048 8.036029 0.937417 -3.620549 9.070020 0.168567 8.475095 0.000032 168 C 0.936827 1.157711 8.675446 -0.207634 30.826459 0.44947598E+03 0.10674798E+05 8.560407 7.101253 0.197531 2.041395 0.998769 29.803760 86.626142 0.612997 0.420722 -1.059554 0.001915 0.005369 -0.015657 0.016662 -0.017571 0.006578 0.011462 0.004564 -0.009040 -0.024193 0.004584 0.019608 9.346990 9.638319 1.500548 -4.434798 8.935160 -0.860626 9.467492 -0.000034 169 C 0.274715 0.040715 9.142523 0.198751 29.580419 0.38000344E+03 0.86284220E+04 8.616621 6.693615 -0.083594 2.012740 0.999462 24.917733 70.137783 0.610094 0.442145 -1.049567 -0.030392 0.003846 0.016913 0.034993 -0.001045 -0.002709 0.001023 0.048803 0.007994 -0.025789 0.002339 0.023450 10.143346 11.327877 0.858745 -6.150157 7.998777 0.044782 11.103385 0.000037 170 C 0.552463 16.553140 8.506893 -0.192794 29.690880 0.43683829E+03 0.10281597E+05 8.323005 6.988768 0.263329 2.071140 0.998876 29.125139 83.756999 0.620661 0.419287 -1.062455 -0.006606 -0.003676 -0.022619 0.023849 0.005828 0.001401 -0.011134 0.011875 -0.028246 -0.017905 0.004351 0.013555 8.974336 8.639487 -0.067820 -4.072116 8.237341 1.431036 10.046179 -0.000033 171 C 1.490224 16.480562 7.509785 0.107013 25.088065 0.33493645E+03 0.74154617E+04 7.605370 6.233621 0.189468 2.083017 0.999624 25.954235 73.639696 0.635888 0.435060 -1.047191 0.012695 0.041889 0.001319 0.043790 -0.004874 0.040942 -0.003776 -0.014789 -0.048533 -0.049544 0.013624 0.035919 8.255510 7.907319 0.451824 -3.457715 8.267615 1.011858 8.591596 0.000030 172 C -0.731151 0.113293 10.269600 -0.220072 27.405458 0.35711655E+03 0.80866376E+04 8.072845 6.307339 -0.169480 1.949107 0.997127 28.987869 84.961793 0.647492 0.417747 -1.051028 -0.071011 -0.022953 -0.068537 0.101325 -0.003072 -0.026165 -0.006123 -0.053791 -0.007532 -0.043175 0.013738 0.029436 9.584836 14.481483 0.383390 -2.870128 5.349591 -0.253657 8.923435 0.000008 173 N 4.292850 9.291780 14.046831 -0.229618 33.816269 0.50159595E+03 0.11991512E+05 8.640610 7.195464 0.132295 2.072466 0.999256 27.414268 74.686518 0.661898 0.387075 -1.104633 -0.061846 -0.001927 -0.129847 0.143836 0.021641 -0.040663 -0.013583 0.007491 -0.130888 -0.062564 0.002782 0.059783 9.364660 11.380773 2.142951 1.037654 6.254503 -1.849929 10.458703 -0.000052 174 N 3.931833 8.973144 17.233108 -0.228135 33.963791 0.52867890E+03 0.12814771E+05 8.724071 7.439835 0.009016 2.035585 0.998095 27.648108 76.010926 0.643608 0.392614 -1.099983 -0.095699 -0.010721 0.104349 0.141993 -0.016625 0.028034 0.005544 -0.086124 -0.111218 -0.061312 -0.003385 0.064697 9.343800 8.460705 -0.834785 -3.319177 10.276060 -0.917580 9.294634 -0.000019 175 N 1.077150 0.440780 16.414708 -0.229625 33.816472 0.50159972E+03 0.11991629E+05 8.640658 7.195502 0.132271 2.072458 0.999256 27.414373 74.686996 0.661895 0.387076 -1.104632 0.061846 -0.001927 0.129847 0.143837 -0.021641 -0.040664 0.013583 0.007493 -0.130887 -0.062564 0.002782 0.059783 9.364715 11.380828 -2.142954 1.037677 6.254532 1.849940 10.458784 -0.000050 176 N 1.438167 0.122144 13.228431 -0.228139 33.963906 0.52868111E+03 0.12814842E+05 8.724102 7.439859 0.009005 2.035581 0.998095 27.648169 76.011223 0.643605 0.392615 -1.099982 0.095698 -0.010721 -0.104349 0.141993 0.016624 0.028035 -0.005544 -0.086120 -0.111223 -0.061312 -0.003383 0.064696 9.343836 8.460736 0.834790 -3.319192 10.276103 0.917584 9.294668 -0.000032 177 N -0.712850 8.410220 6.260862 -0.229618 33.816271 0.50159603E+03 0.11991514E+05 8.640610 7.195465 0.132295 2.072466 0.999256 27.414271 74.686530 0.661898 0.387075 -1.104633 0.061846 0.001927 0.129847 0.143836 0.021641 -0.040663 -0.013583 0.007491 -0.130888 -0.062564 0.002782 0.059783 9.364660 11.380774 2.142950 1.037655 6.254504 -1.849930 10.458703 -0.000049 178 N -0.351833 8.728856 3.074585 -0.228134 33.963759 0.52867834E+03 0.12814753E+05 8.724064 7.439830 0.009020 2.035587 0.998095 27.648089 76.010844 0.643608 0.392614 -1.099983 0.095699 0.010721 -0.104350 0.141993 -0.016624 0.028035 0.005544 -0.086123 -0.111218 -0.061312 -0.003385 0.064697 9.343791 8.460696 -0.834786 -3.319172 10.276052 -0.917578 9.294626 -0.000018 179 N 2.502850 17.261220 3.892985 -0.229625 33.816475 0.50159968E+03 0.11991628E+05 8.640658 7.195501 0.132271 2.072458 0.999256 27.414373 74.686992 0.661895 0.387076 -1.104632 -0.061846 0.001927 -0.129847 0.143837 -0.021641 -0.040664 0.013583 0.007493 -0.130887 -0.062564 0.002781 0.059783 9.364715 11.380827 -2.142955 1.037676 6.254532 1.849941 10.458785 -0.000051 180 N 2.141833 17.579856 7.079262 -0.228139 33.963876 0.52868052E+03 0.12814823E+05 8.724096 7.439854 0.009010 2.035583 0.998095 27.648150 76.011141 0.643606 0.392615 -1.099982 -0.095698 0.010721 0.104350 0.141993 0.016624 0.028035 -0.005545 -0.086120 -0.111223 -0.061313 -0.003383 0.064696 9.343828 8.460727 0.834790 -3.319187 10.276096 0.917583 9.294660 -0.000028 181 O 0.550605 10.332657 15.336370 -0.583214 33.933177 0.59587698E+03 0.14689927E+05 8.231018 7.543126 0.225999 2.127993 0.994426 27.782526 73.825880 0.693850 0.358078 -1.140329 -0.019267 0.000634 0.023384 0.030306 0.012157 0.030835 0.033723 -0.070693 -0.114602 -0.063939 -0.006935 0.070874 8.555224 7.074356 1.030646 -0.382523 11.745729 1.580043 6.845587 0.000000 182 O -0.358847 11.380616 16.942708 -0.613258 30.344355 0.49349472E+03 0.11608541E+05 7.564842 6.806268 0.806579 2.293613 0.998304 27.996355 72.724902 0.739680 0.352020 -1.144938 0.004354 -0.010964 -0.015070 0.019138 -0.013455 0.006662 -0.041181 0.160535 0.074281 -0.106327 0.034592 0.071734 7.891785 7.544484 0.972316 -2.932453 6.270053 -1.175799 9.860820 -0.000004 183 O -0.723476 16.170777 14.361600 -0.597373 37.265736 0.59626558E+03 0.14690331E+05 8.770009 7.511666 0.331998 2.155356 0.996502 27.964084 74.094320 0.700568 0.354866 -1.143801 -0.003008 0.006142 0.041743 0.042299 0.024517 -0.018429 -0.043392 -0.022275 -0.153502 -0.069757 -0.000642 0.070399 9.567562 7.165761 3.393877 -1.601720 13.806647 -2.412505 7.730277 -0.000001 184 O -1.197821 15.588381 16.435016 -0.602013 29.557354 0.47364030E+03 0.10995505E+05 7.367417 6.601395 1.061386 2.375194 0.999158 27.707161 70.820745 0.764690 0.345028 -1.154065 0.001178 0.017161 -0.014875 0.022741 -0.065259 0.009861 0.049101 0.134562 0.090477 -0.124510 0.043581 0.080929 7.641956 5.338242 -0.406574 -1.287190 6.815986 2.266873 10.771640 -0.000009 185 O -1.457605 1.481657 15.125170 -0.583213 33.933055 0.59587444E+03 0.14689848E+05 8.230999 7.543111 0.225999 2.127994 0.994426 27.782460 73.825650 0.693851 0.358078 -1.140329 0.019267 0.000633 -0.023385 0.030306 -0.012157 0.030836 -0.033722 -0.070694 -0.114599 -0.063939 -0.006935 0.070873 8.555203 7.074341 -1.030640 -0.382520 11.745690 -1.580045 6.845577 0.000000 186 O -0.548153 2.529616 13.518831 -0.613255 30.344517 0.49349805E+03 0.11608640E+05 7.564872 6.806293 0.806575 2.293610 0.998304 27.996419 72.725159 0.739679 0.352020 -1.144938 -0.004355 -0.010965 0.015069 0.019138 0.013455 0.006663 0.041182 0.160535 0.074283 -0.106328 0.034594 0.071734 7.891818 7.544517 -0.972323 -2.932467 6.270078 1.175809 9.860859 -0.000006 187 O -0.183524 7.319777 16.099939 -0.597371 37.265824 0.59626691E+03 0.14690374E+05 8.770027 7.511677 0.331993 2.155354 0.996502 27.964112 74.094452 0.700567 0.354866 -1.143800 0.003007 0.006143 -0.041744 0.042300 -0.024517 -0.018430 0.043391 -0.022274 -0.153507 -0.069758 -0.000641 0.070399 9.567584 7.165772 -3.393887 -1.601726 13.806688 2.412516 7.730292 -0.000002 188 O 0.290821 6.737381 14.026524 -0.602013 29.557553 0.47364446E+03 0.10995628E+05 7.367458 6.601430 1.061366 2.375187 0.999158 27.707225 70.821042 0.764687 0.345028 -1.154065 -0.001179 0.017161 0.014875 0.022741 0.065260 0.009862 -0.049102 0.134564 0.090478 -0.124512 0.043582 0.080930 7.641999 5.338269 0.406577 -1.287199 6.816028 -2.266889 10.771699 -0.000006 189 O 3.029395 7.369343 4.971323 -0.583214 33.933187 0.59587723E+03 0.14689935E+05 8.231020 7.543127 0.225999 2.127993 0.994426 27.782530 73.825895 0.693850 0.358078 -1.140329 0.019268 -0.000634 -0.023384 0.030306 0.012157 0.030835 0.033723 -0.070693 -0.114602 -0.063939 -0.006935 0.070874 8.555226 7.074356 1.030645 -0.382522 11.745732 1.580044 6.845589 0.000000 190 O 3.938847 6.321384 3.364985 -0.613258 30.344319 0.49349395E+03 0.11608518E+05 7.564835 6.806262 0.806580 2.293613 0.998304 27.996340 72.724842 0.739681 0.352020 -1.144938 -0.004354 0.010964 0.015070 0.019138 -0.013455 0.006662 -0.041181 0.160534 0.074281 -0.106327 0.034593 0.071734 7.891779 7.544477 0.972314 -2.932451 6.270046 -1.175797 9.860812 -0.000004 191 O 4.303476 1.531223 5.946093 -0.597373 37.265724 0.59626534E+03 0.14690323E+05 8.770005 7.511663 0.332003 2.155358 0.996502 27.964084 74.094305 0.700568 0.354866 -1.143801 0.003008 -0.006142 -0.041743 0.042299 0.024517 -0.018429 -0.043392 -0.022275 -0.153503 -0.069757 -0.000642 0.070399 9.567557 7.165758 3.393875 -1.601720 13.806640 -2.412504 7.730274 -0.000000 192 O 4.777821 2.113619 3.872677 -0.602014 29.557340 0.47364000E+03 0.10995496E+05 7.367414 6.601392 1.061386 2.375194 0.999158 27.707158 70.820728 0.764691 0.345028 -1.154065 -0.001178 -0.017161 0.014875 0.022741 -0.065259 0.009861 0.049101 0.134562 0.090477 -0.124510 0.043581 0.080929 7.641953 5.338240 -0.406574 -1.287189 6.815984 2.266872 10.771636 -0.000010 193 O 5.037605 16.220343 5.182523 -0.583213 33.933066 0.59587467E+03 0.14689855E+05 8.231001 7.543112 0.226000 2.127994 0.994426 27.782466 73.825669 0.693851 0.358078 -1.140329 -0.019267 -0.000633 0.023385 0.030306 -0.012157 0.030836 -0.033722 -0.070694 -0.114599 -0.063939 -0.006935 0.070873 8.555204 7.074342 -1.030641 -0.382520 11.745691 -1.580045 6.845579 0.000000 194 O 4.128153 15.172384 6.788862 -0.613255 30.344477 0.49349721E+03 0.11608615E+05 7.564864 6.806286 0.806580 2.293612 0.998304 27.996407 72.725099 0.739679 0.352020 -1.144938 0.004355 0.010965 -0.015069 0.019138 0.013455 0.006662 0.041183 0.160534 0.074283 -0.106328 0.034594 0.071734 7.891809 7.544509 -0.972321 -2.932463 6.270070 1.175806 9.860849 -0.000005 195 O 3.763524 10.382223 4.207754 -0.597371 37.265822 0.59626680E+03 0.14690371E+05 8.770025 7.511676 0.331994 2.155354 0.996502 27.964114 74.094453 0.700567 0.354866 -1.143800 -0.003007 -0.006143 0.041744 0.042301 -0.024517 -0.018430 0.043391 -0.022274 -0.153506 -0.069758 -0.000641 0.070399 9.567582 7.165771 -3.393887 -1.601725 13.806686 2.412514 7.730290 -0.000002 196 O 3.289179 10.964619 6.281169 -0.602013 29.557552 0.47364442E+03 0.10995627E+05 7.367458 6.601430 1.061366 2.375187 0.999158 27.707225 70.821041 0.764687 0.345028 -1.154065 0.001179 -0.017161 -0.014875 0.022741 0.065259 0.009862 -0.049102 0.134564 0.090479 -0.124512 0.043582 0.080930 7.641999 5.338269 0.406577 -1.287200 6.816028 -2.266889 10.771699 -0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000000 The total net atomic charge of the unit cell is -0.000000 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= 6352 The rms potential error without charges in kcal/mol is= 4.12627 The rms potential error with partial charges in kcal/mol is= 0.81304 The RRMSE value at monopole order= 0.19704 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.79951 The RRMSE value at monopole order with cloud penetration is= 0.19376 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.52226 The RRMSE value at dipole order= 0.12657 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51100 The RRMSE value at dipole order with cloud penetration= 0.12384 ****************************************************** 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.