136 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.569000 0.000000 0.000000 }, { 0.000000 13.724000 0.000000 }, { 0.000000 0.000000 27.269000 }] Cd 13.518659 2.305769 3.423896 0.973984 Cd 11.833254 7.375827 5.220377 0.578282 Cd 1.569391 10.760302 2.059628 0.478405 Cd 6.734159 4.556231 23.845104 0.973986 Cd 5.048754 13.210173 22.048623 0.578279 Cd 8.353891 9.825698 25.209372 0.478407 Cd 6.834841 11.418231 17.058396 0.973989 Cd 8.520246 6.348173 18.854877 0.578282 Cd 5.215109 2.963698 15.694128 0.478411 Cd 0.050341 9.167769 10.210604 0.973987 Cd 1.735746 0.513827 8.414123 0.578283 Cd 11.999609 3.898302 11.574872 0.478408 Cd 0.050341 11.418231 23.845104 0.973981 Cd 1.735746 6.348173 22.048623 0.578279 Cd 11.999609 2.963698 25.209372 0.478404 Cd 6.834841 9.167769 3.423896 0.973988 Cd 8.520246 0.513827 5.220377 0.578283 Cd 5.215109 3.898302 2.059628 0.478414 Cd 6.734159 2.305769 10.210604 0.973988 Cd 5.048754 7.375827 8.414123 0.578284 Cd 8.353891 10.760302 11.574872 0.478411 Cd 13.518659 4.556231 17.058396 0.973986 Cd 11.833254 13.210173 18.854877 0.578282 Cd 1.569391 9.825698 15.694128 0.478410 C 12.566251 5.401766 4.515746 -0.006612 C 10.393854 1.161050 4.270325 -0.008793 C 1.020389 12.826450 2.623278 0.012061 C 3.086948 3.411786 2.396945 0.002431 C 0.278165 9.299382 3.105939 -0.027738 C 12.430561 2.883412 0.139072 0.018898 C 1.001392 1.379262 6.530926 -0.014371 C 5.781751 1.460234 22.753254 -0.006612 C 3.609354 5.700950 22.998675 -0.008793 C 7.804889 7.759550 24.645722 0.012063 C 9.871448 3.450214 24.872055 0.002432 C 7.062665 11.286618 24.163061 -0.027741 C 5.646061 3.978588 27.129928 0.018899 C 7.785892 5.482738 20.738074 -0.014372 C 7.787249 8.322234 18.150246 -0.006610 C 9.959646 12.562950 17.904825 -0.008793 C 5.764111 0.897550 16.257778 0.012062 C 3.697553 10.312214 16.031445 0.002431 C 6.506336 4.424618 16.740439 -0.027738 C 7.922939 10.840588 13.773572 0.018896 C 5.783108 12.344738 20.165425 -0.014369 C 1.002749 12.263766 9.118754 -0.006610 C 3.175146 8.023050 9.364175 -0.008793 C 12.548611 5.964450 11.011222 0.012062 C 10.482053 10.273786 11.237555 0.002430 C 13.290836 2.437382 10.528561 -0.027738 C 1.138439 9.745412 13.495428 0.018894 C 12.567608 8.241262 7.103575 -0.014370 C 1.002749 8.322234 22.753254 -0.006611 C 3.175146 12.562950 22.998675 -0.008793 C 12.548611 0.897550 24.645722 0.012062 C 10.482053 10.312214 24.872055 0.002431 C 13.290836 4.424618 24.163061 -0.027740 C 1.138439 10.840588 27.129928 0.018895 C 12.567608 12.344738 20.738074 -0.014371 C 7.787249 12.263766 4.515746 -0.006612 C 9.959646 8.023050 4.270325 -0.008793 C 5.764111 5.964450 2.623278 0.012061 C 3.697553 10.273786 2.396945 0.002432 C 6.506336 2.437382 3.105939 -0.027740 C 7.922939 9.745412 0.139072 0.018899 C 5.783108 8.241262 6.530926 -0.014371 C 5.781751 5.401766 9.118754 -0.006611 C 3.609354 1.161050 9.364175 -0.008793 C 7.804889 12.826450 11.011222 0.012061 C 9.871448 3.411786 11.237555 0.002431 C 7.062665 9.299382 10.528561 -0.027739 C 5.646061 2.883412 13.495428 0.018895 C 7.785892 1.379262 7.103575 -0.014371 C 12.566251 1.460234 18.150246 -0.006610 C 10.393854 5.700950 17.904825 -0.008793 C 1.020389 7.759550 16.257778 0.012061 C 3.086948 3.450214 16.031445 0.002431 C 0.278165 11.286618 16.740439 -0.027738 C 12.430561 3.978588 13.773572 0.018895 C 1.001392 5.482738 20.165425 -0.014369 N 12.904119 4.405404 4.065808 -0.291759 N 11.372179 1.482192 3.850383 -0.288677 N 0.678450 0.156454 2.786892 -0.280647 N 2.058417 3.104369 2.672362 -0.288807 N 13.198566 8.591224 3.686769 -0.285483 N 12.733150 2.715980 1.208017 -0.276868 N 0.659453 1.792354 5.557422 -0.294307 N 6.119619 2.456596 23.203192 -0.291757 N 4.587679 5.379808 23.418617 -0.288675 N 7.462950 6.705546 24.482108 -0.280647 N 8.842917 3.757631 24.596638 -0.288805 N 6.414066 11.994776 23.582231 -0.285483 N 5.948650 4.146020 26.060983 -0.276870 N 7.443953 5.069646 21.711578 -0.294307 N 7.449381 9.318596 17.700308 -0.291756 N 8.981321 12.241808 17.484883 -0.288676 N 6.106050 13.567546 16.421392 -0.280650 N 4.726083 10.619631 16.306862 -0.288810 N 7.154934 5.132776 17.321269 -0.285486 N 7.620350 11.008020 14.842517 -0.276875 N 6.125047 11.931646 19.191922 -0.294306 N 0.664881 11.267404 9.568692 -0.291756 N 2.196821 8.344192 9.784117 -0.288676 N 12.890550 7.018454 10.847608 -0.280649 N 11.510583 9.966369 10.962138 -0.288810 N 0.370434 1.729224 9.947731 -0.285486 N 0.835850 9.577980 12.426483 -0.276875 N 12.909547 8.654354 8.077078 -0.294306 N 0.664881 9.318596 23.203192 -0.291758 N 2.196821 12.241808 23.418617 -0.288676 N 12.890550 13.567546 24.482108 -0.280646 N 11.510583 10.619631 24.596638 -0.288805 N 0.370434 5.132776 23.582231 -0.285483 N 0.835850 11.008020 26.060983 -0.276867 N 12.909547 11.931646 21.711578 -0.294307 N 7.449381 11.267404 4.065808 -0.291759 N 8.981321 8.344192 3.850383 -0.288677 N 6.106050 7.018454 2.786892 -0.280649 N 4.726083 9.966369 2.672362 -0.288807 N 7.154934 1.729224 3.686769 -0.285484 N 7.620350 9.577980 1.208017 -0.276870 N 6.125047 8.654354 5.557422 -0.294307 N 6.119619 4.405404 9.568692 -0.291756 N 4.587679 1.482192 9.784117 -0.288676 N 7.462950 0.156454 10.847608 -0.280649 N 8.842917 3.104369 10.962138 -0.288810 N 6.414066 8.591224 9.947731 -0.285486 N 5.948650 2.715980 12.426483 -0.276875 N 7.443953 1.792354 8.077078 -0.294306 N 12.904119 2.456596 17.700308 -0.291756 N 11.372179 5.379808 17.484883 -0.288676 N 0.678450 6.705546 16.421392 -0.280649 N 2.058417 3.757631 16.306862 -0.288809 N 13.198566 11.994776 17.321269 -0.285485 N 12.733150 4.146020 14.842517 -0.276874 N 0.659453 5.069646 19.191922 -0.294306 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 Cd 13.518659 2.305769 3.423896 0.973984 236.896491 0.45765756E+04 0.17519271E+06 27.775424 20.510409 1.425041 2.137038 0.998725 77.108019 203.392681 0.464185 0.344698 -1.234236 0.000233 0.001765 -0.005096 0.005398 -0.002121 0.001007 0.003376 -0.008393 0.000773 -0.005477 -0.000736 0.006213 34.106813 33.749291 -1.278990 -1.002638 34.457577 -0.178503 34.113570 0.110947 2 Cd 11.833254 7.375827 5.220377 0.578282 226.506423 0.51133173E+04 0.20333298E+06 27.502356 21.968433 1.207738 2.008109 0.998260 89.221048 248.102809 0.435185 0.353938 -1.213493 0.018387 0.011645 -0.011816 0.024765 0.116605 -0.151075 -0.119101 0.018771 -0.060940 -0.155204 -0.103883 0.259087 31.831339 31.060376 -2.761730 4.444145 31.409866 3.985299 33.023775 0.031812 3 Cd 1.569391 10.760302 2.059628 0.478405 249.463143 0.58365112E+04 0.23961876E+06 29.096001 23.360911 1.248113 2.001842 0.998101 92.766423 261.127366 0.425482 0.350637 -1.217740 -0.002433 -0.012094 0.010992 0.016523 -0.002070 0.035245 0.040868 -0.017426 0.115056 -0.053797 -0.016977 0.070775 33.407044 34.112446 -2.915532 1.003362 33.920155 -3.564882 32.188532 0.089320 4 Cd 6.734159 4.556231 23.845104 0.973986 236.895874 0.45765609E+04 0.17519201E+06 27.775389 20.510384 1.425031 2.137036 0.998725 77.107880 203.392255 0.464185 0.344699 -1.234236 0.000233 -0.001765 0.005097 0.005399 0.002123 -0.001009 0.003376 -0.008395 0.000782 -0.005481 -0.000733 0.006214 34.106771 33.749254 1.278988 1.002638 34.457536 -0.178503 34.113523 0.110947 5 Cd 5.048754 13.210173 22.048623 0.578279 226.506959 0.51133327E+04 0.20333375E+06 27.502394 21.968464 1.207743 2.008110 0.998260 89.221173 248.103260 0.435185 0.353938 -1.213493 0.018390 -0.011644 0.011816 0.024767 -0.116608 0.151078 -0.119100 0.018764 -0.060935 -0.155206 -0.103884 0.259090 31.831383 31.060420 2.761734 -4.444148 31.409913 3.985304 33.023815 0.031800 6 Cd 8.353891 9.825698 25.209372 0.478407 249.462484 0.58364915E+04 0.23961776E+06 29.095968 23.360884 1.248100 2.001840 0.998101 92.766221 261.126740 0.425482 0.350637 -1.217740 -0.002436 0.012095 -0.010991 0.016523 0.002070 -0.035246 0.040874 -0.017445 0.115101 -0.053806 -0.016984 0.070790 33.407006 34.112405 2.915522 -1.003355 33.920122 -3.564879 32.188491 0.089312 7 Cd 6.834841 11.418231 17.058396 0.973989 236.895711 0.45765545E+04 0.17519169E+06 27.775367 20.510360 1.425039 2.137039 0.998725 77.107861 203.392115 0.464186 0.344698 -1.234236 -0.000233 -0.001765 -0.005098 0.005400 -0.002123 -0.001009 -0.003377 -0.008396 0.000776 -0.005480 -0.000734 0.006215 34.106751 33.749249 -1.278978 1.002637 34.457498 0.178512 34.113507 0.110762 8 Cd 8.520246 6.348173 18.854877 0.578282 226.506646 0.51133217E+04 0.20333321E+06 27.502379 21.968447 1.207733 2.008107 0.998260 89.221055 248.102903 0.435185 0.353938 -1.213493 -0.018389 -0.011645 -0.011817 0.024767 0.116605 0.151076 0.119099 0.018766 -0.060939 -0.155205 -0.103882 0.259086 31.831371 31.060407 -2.761724 -4.444160 31.409890 -3.985310 33.023815 0.031735 9 Cd 5.215109 2.963698 15.694128 0.478411 249.461979 0.58364720E+04 0.23961680E+06 29.095962 23.360868 1.248082 2.001836 0.998101 92.765956 261.126017 0.425481 0.350638 -1.217739 0.002435 0.012094 0.010989 0.016521 -0.002064 -0.035248 -0.040874 -0.017435 0.115078 -0.053801 -0.016986 0.070787 33.407010 34.112440 -2.915543 -1.003374 33.920106 3.564880 32.188485 0.089037 10 Cd 0.050341 9.167769 10.210604 0.973987 236.895880 0.45765588E+04 0.17519190E+06 27.775383 20.510373 1.425037 2.137038 0.998725 77.107882 203.392221 0.464186 0.344698 -1.234236 -0.000233 0.001765 0.005099 0.005400 0.002122 0.001009 -0.003376 -0.008395 0.000776 -0.005480 -0.000734 0.006214 34.106770 33.749260 1.278982 -1.002633 34.457516 0.178513 34.113534 0.110763 11 Cd 1.735746 0.513827 8.414123 0.578283 226.506447 0.51133163E+04 0.20333294E+06 27.502361 21.968433 1.207735 2.008108 0.998260 89.221029 248.102774 0.435185 0.353938 -1.213493 -0.018389 0.011646 0.011818 0.024768 -0.116604 -0.151075 0.119100 0.018769 -0.060944 -0.155204 -0.103881 0.259085 31.831348 31.060387 2.761725 4.444157 31.409869 -3.985305 33.023789 0.031743 12 Cd 11.999609 3.898302 11.574872 0.478408 249.462465 0.58364868E+04 0.23961755E+06 29.095991 23.360893 1.248089 2.001838 0.998101 92.766086 261.126457 0.425481 0.350638 -1.217739 0.002434 -0.012094 -0.010990 0.016522 0.002065 0.035247 -0.040872 -0.017429 0.115061 -0.053798 -0.016983 0.070781 33.407043 34.112468 2.915546 1.003378 33.920137 3.564883 32.188525 0.089041 13 Cd 0.050341 11.418231 23.845104 0.973981 236.897221 0.45765926E+04 0.17519352E+06 27.775467 20.510439 1.425053 2.137040 0.998725 77.108177 203.393173 0.464185 0.344698 -1.234236 -0.000233 -0.001765 0.005095 0.005397 -0.002122 0.001008 0.003376 -0.008394 0.000777 -0.005479 -0.000734 0.006213 34.106864 33.749338 -1.278995 -1.002637 34.457630 -0.178504 34.113625 0.110935 14 Cd 1.735746 6.348173 22.048623 0.578279 226.506921 0.51133317E+04 0.20333370E+06 27.502389 21.968460 1.207745 2.008110 0.998260 89.221177 248.103251 0.435185 0.353937 -1.213493 -0.018388 -0.011646 0.011817 0.024766 0.116608 -0.151076 -0.119102 0.018773 -0.060935 -0.155204 -0.103887 0.259091 31.831376 31.060414 -2.761733 4.444149 31.409904 3.985302 33.023809 0.031800 15 Cd 11.999609 2.963698 25.209372 0.478404 249.463377 0.58365171E+04 0.23961907E+06 29.096022 23.360925 1.248112 2.001842 0.998101 92.766453 261.127515 0.425482 0.350637 -1.217740 0.002434 0.012095 -0.010991 0.016524 -0.002069 0.035246 0.040867 -0.017424 0.115076 -0.053798 -0.016981 0.070779 33.407069 34.112487 -2.915539 1.003364 33.920177 -3.564884 32.188543 0.089311 16 Cd 6.834841 9.167769 3.423896 0.973988 236.895425 0.45765502E+04 0.17519149E+06 27.775347 20.510353 1.425035 2.137038 0.998725 77.107823 203.391982 0.464186 0.344698 -1.234236 -0.000233 0.001765 -0.005097 0.005399 0.002123 -0.001008 0.003377 -0.008397 0.000774 -0.005480 -0.000736 0.006216 34.106719 33.749206 1.278982 1.002637 34.457477 -0.178505 34.113475 0.110950 17 Cd 8.520246 0.513827 5.220377 0.578283 226.506210 0.51133112E+04 0.20333268E+06 27.502345 21.968425 1.207733 2.008108 0.998260 89.220975 248.102591 0.435185 0.353938 -1.213493 -0.018388 0.011644 -0.011816 0.024765 -0.116605 0.151076 -0.119099 0.018765 -0.060941 -0.155205 -0.103881 0.259086 31.831327 31.060364 2.761730 -4.444146 31.409855 3.985301 33.023764 0.031812 18 Cd 5.215109 3.898302 2.059628 0.478414 249.460937 0.58364458E+04 0.23961543E+06 29.095873 23.360809 1.248084 2.001837 0.998101 92.765822 261.125391 0.425482 0.350638 -1.217740 0.002434 -0.012093 0.010991 0.016522 0.002070 -0.035247 0.040875 -0.017439 0.115093 -0.053806 -0.016983 0.070789 33.406899 34.112310 2.915523 -1.003361 33.920001 -3.564861 32.188385 0.089324 19 Cd 6.734159 2.305769 10.210604 0.973988 236.895592 0.45765525E+04 0.17519160E+06 27.775367 20.510362 1.425030 2.137037 0.998725 77.107824 203.392041 0.464186 0.344699 -1.234236 0.000233 0.001765 0.005099 0.005401 -0.002123 -0.001009 -0.003376 -0.008396 0.000777 -0.005480 -0.000734 0.006214 34.106749 33.749244 -1.278979 1.002634 34.457495 0.178513 34.113509 0.110764 20 Cd 5.048754 7.375827 8.414123 0.578284 226.506324 0.51133126E+04 0.20333276E+06 27.502355 21.968428 1.207731 2.008107 0.998260 89.220984 248.102641 0.435185 0.353938 -1.213493 0.018390 0.011646 0.011818 0.024768 0.116603 0.151074 0.119099 0.018766 -0.060942 -0.155204 -0.103880 0.259083 31.831343 31.060384 -2.761724 -4.444156 31.409863 -3.985305 33.023783 0.031744 21 Cd 8.353891 10.760302 11.574872 0.478411 249.461909 0.58364708E+04 0.23961674E+06 29.095958 23.360868 1.248082 2.001836 0.998101 92.765939 261.125966 0.425481 0.350638 -1.217739 -0.002434 -0.012093 -0.010990 0.016521 -0.002065 -0.035247 -0.040874 -0.017435 0.115071 -0.053801 -0.016984 0.070785 33.407004 34.112415 -2.915533 -1.003370 33.920105 3.564883 32.188493 0.089042 22 Cd 13.518659 4.556231 17.058396 0.973986 236.896255 0.45765676E+04 0.17519233E+06 27.775409 20.510391 1.425040 2.137038 0.998725 77.107956 203.392469 0.464186 0.344698 -1.234236 0.000233 -0.001765 -0.005098 0.005400 0.002122 0.001008 -0.003376 -0.008394 0.000775 -0.005479 -0.000735 0.006214 34.106801 33.749296 1.278982 -1.002637 34.457551 0.178511 34.113558 0.110761 23 Cd 11.833254 13.210173 18.854877 0.578282 226.506807 0.51133263E+04 0.20333343E+06 27.502384 21.968451 1.207740 2.008109 0.998260 89.221124 248.103090 0.435185 0.353938 -1.213493 0.018388 -0.011645 -0.011818 0.024767 -0.116606 -0.151077 0.119101 0.018769 -0.060943 -0.155206 -0.103883 0.259089 31.831376 31.060415 2.761725 4.444158 31.409895 -3.985307 33.023817 0.031735 24 Cd 1.569391 9.825698 15.694128 0.478410 249.462464 0.58364863E+04 0.23961752E+06 29.095988 23.360890 1.248090 2.001838 0.998101 92.766091 261.126449 0.425481 0.350638 -1.217740 -0.002434 0.012094 0.010989 0.016521 0.002065 0.035247 -0.040872 -0.017429 0.115069 -0.053798 -0.016984 0.070783 33.407041 34.112455 2.915536 1.003369 33.920144 3.564890 32.188522 0.089037 25 C 12.566251 5.401766 4.515746 -0.006612 39.161994 0.49137903E+03 0.11786412E+05 9.811795 7.430129 0.644787 2.154738 0.999947 29.446160 82.610543 0.606085 0.421315 -1.072348 0.026446 -0.031925 -0.039881 0.057525 0.071845 0.028189 -0.100830 0.152132 0.111403 -0.174523 0.077279 0.097244 11.439849 7.591355 -3.746392 -1.374829 18.801675 4.268693 7.926516 0.023877 26 C 10.393854 1.161050 4.270325 -0.008793 36.996337 0.46293925E+03 0.10953341E+05 9.462457 7.231922 0.682301 2.172886 0.999940 29.027480 81.204258 0.611039 0.423657 -1.069555 0.021683 0.022645 -0.041588 0.052082 -0.073246 0.091802 0.024906 -0.156192 0.140932 -0.171533 0.075805 0.095728 10.917778 17.681910 3.429113 -4.235602 7.267250 -1.343849 7.804173 0.022249 27 C 1.020389 12.826450 2.623278 0.012061 36.425201 0.46724260E+03 0.11089672E+05 9.408933 7.301540 0.594385 2.148280 0.999926 28.932342 81.277428 0.603132 0.427876 -1.066051 -0.011190 0.025198 -0.003239 0.027761 0.069822 0.009987 -0.027864 0.179911 0.218987 -0.154227 0.076623 0.077604 10.715526 7.225649 -3.557785 -0.772430 17.946255 2.705729 6.974675 0.051424 28 C 3.086948 3.411786 2.396945 0.002431 36.960084 0.46122392E+03 0.10916605E+05 9.498538 7.251904 0.582145 2.143020 0.999894 29.022655 81.545509 0.605211 0.427586 -1.065724 -0.033335 -0.010355 0.001064 0.034923 -0.063562 0.062001 0.019519 -0.173809 0.175360 -0.156545 0.077582 0.078963 10.983470 18.563976 3.831858 -2.991760 7.413013 -0.933520 6.973420 0.035220 29 C 0.278165 9.299382 3.105939 -0.027738 37.490039 0.49134957E+03 0.11803713E+05 9.524549 7.444357 0.572002 2.126773 0.999938 29.803205 84.098559 0.602813 0.422956 -1.069656 -0.023308 -0.027595 0.011194 0.037816 -0.085402 0.075005 0.079231 0.010652 0.030836 -0.160434 0.079812 0.080622 10.708223 10.642117 4.795215 -3.912464 11.672625 -4.399205 9.809928 0.015362 30 C 12.430561 2.883412 0.139072 0.018898 36.531252 0.46516578E+03 0.11023537E+05 9.429669 7.281023 0.581656 2.144344 0.999890 28.875722 80.947182 0.604762 0.427374 -1.066805 0.005889 -0.006065 0.022229 0.023782 0.011836 -0.065811 0.037338 -0.015183 -0.370797 -0.152229 0.075623 0.076606 10.819966 7.093789 -0.432585 3.277475 6.428121 -1.317051 18.937989 0.076401 31 C 1.001392 1.379262 6.530926 -0.014371 37.378285 0.46822400E+03 0.11114020E+05 9.530818 7.276219 0.704093 2.177507 0.999961 29.215457 81.961584 0.608554 0.424023 -1.068924 -0.027269 0.029863 -0.034060 0.052873 0.025448 -0.078479 0.089864 0.010196 -0.303490 -0.173129 0.076391 0.096737 10.992374 7.483534 -1.426802 3.777238 7.748566 -4.119546 17.745022 0.011387 32 C 5.781751 1.460234 22.753254 -0.006612 39.162022 0.49137948E+03 0.11786425E+05 9.811798 7.430131 0.644787 2.154739 0.999947 29.446173 82.610588 0.606085 0.421315 -1.072348 0.026445 0.031924 0.039881 0.057524 -0.071845 -0.028189 -0.100830 0.152130 0.111402 -0.174522 0.077278 0.097243 11.439853 7.591358 3.746394 1.374830 18.801682 4.268694 7.926518 0.023872 33 C 3.609354 5.700950 22.998675 -0.008793 36.996382 0.46293994E+03 0.10953362E+05 9.462463 7.231926 0.682298 2.172885 0.999940 29.027504 81.204336 0.611039 0.423657 -1.069555 0.021683 -0.022645 0.041588 0.052082 0.073246 -0.091802 0.024906 -0.156191 0.140931 -0.171533 0.075805 0.095728 10.917784 17.681922 -3.429116 4.235604 7.267254 -1.343850 7.804177 0.022245 34 C 7.804889 7.759550 24.645722 0.012063 36.425166 0.46724206E+03 0.11089657E+05 9.408937 7.301543 0.594381 2.148279 0.999926 28.932302 81.277353 0.603130 0.427877 -1.066051 -0.011189 -0.025194 0.003240 0.027756 -0.069820 -0.009987 -0.027865 0.179907 0.218982 -0.154223 0.076621 0.077602 10.715531 7.225652 3.557786 0.772431 17.946265 2.705731 6.974677 0.051421 35 C 9.871448 3.450214 24.872055 0.002432 36.960183 0.46122534E+03 0.10916648E+05 9.498551 7.251913 0.582137 2.143017 0.999894 29.022704 81.545681 0.605211 0.427586 -1.065724 -0.033335 0.010355 -0.001064 0.034922 0.063562 -0.062001 0.019518 -0.173808 0.175359 -0.156544 0.077581 0.078963 10.983486 18.564005 -3.831864 2.991765 7.413024 -0.933521 6.973429 0.035216 36 C 7.062665 11.286618 24.163061 -0.027741 37.490105 0.49135062E+03 0.11803745E+05 9.524562 7.444366 0.572002 2.126772 0.999938 29.803234 84.098672 0.602813 0.422956 -1.069656 -0.023308 0.027596 -0.011194 0.037816 0.085402 -0.075005 0.079232 0.010653 0.030837 -0.160434 0.079813 0.080621 10.708238 10.642131 -4.795223 3.912470 11.672642 -4.399213 9.809941 0.015353 37 C 5.646061 3.978588 27.129928 0.018899 36.531140 0.46516404E+03 0.11023490E+05 9.429677 7.281029 0.581646 2.144342 0.999890 28.875603 80.946937 0.604759 0.427377 -1.066803 0.005886 0.006063 -0.022219 0.023771 -0.011835 0.065808 0.037335 -0.015183 -0.370782 -0.152222 0.075620 0.076602 10.819977 7.093795 0.432586 -3.277479 6.428126 -1.317052 18.938010 0.076405 38 C 7.785892 5.482738 20.738074 -0.014372 37.378327 0.46822464E+03 0.11114040E+05 9.530826 7.276225 0.704091 2.177507 0.999961 29.215472 81.961655 0.608554 0.424023 -1.068924 -0.027268 -0.029863 0.034059 0.052871 -0.025447 0.078478 0.089863 0.010196 -0.303487 -0.173127 0.076391 0.096737 10.992384 7.483540 1.426803 -3.777242 7.748573 -4.119550 17.745040 0.011380 39 C 7.787249 8.322234 18.150246 -0.006610 39.161958 0.49137851E+03 0.11786396E+05 9.811790 7.430126 0.644789 2.154740 0.999947 29.446136 82.610472 0.606085 0.421316 -1.072348 -0.026445 0.031922 -0.039882 0.057523 0.071844 -0.028189 0.100829 0.152130 0.111402 -0.174521 0.077278 0.097243 11.439844 7.591352 -3.746390 1.374829 18.801667 -4.268692 7.926514 0.023759 40 C 9.959646 12.562950 17.904825 -0.008793 36.996379 0.46293982E+03 0.10953359E+05 9.462464 7.231926 0.682298 2.172885 0.999940 29.027497 81.204325 0.611039 0.423657 -1.069555 -0.021682 -0.022645 -0.041589 0.052082 -0.073246 -0.091801 -0.024906 -0.156190 0.140931 -0.171532 0.075804 0.095727 10.917787 17.681929 3.429116 4.235608 7.267255 1.343850 7.804179 0.022114 41 C 5.764111 0.897550 16.257778 0.012062 36.425164 0.46724195E+03 0.11089656E+05 9.408943 7.301547 0.594379 2.148278 0.999926 28.932285 81.277338 0.603130 0.427877 -1.066050 0.011188 -0.025193 -0.003241 0.027756 0.069819 -0.009987 0.027865 0.179908 0.218979 -0.154222 0.076620 0.077602 10.715540 7.225658 -3.557791 0.772432 17.946281 -2.705732 6.974681 0.051236 42 C 3.697553 10.312214 16.031445 0.002431 36.960199 0.46122552E+03 0.10916656E+05 9.498568 7.251925 0.582130 2.143015 0.999894 29.022698 81.545761 0.605209 0.427587 -1.065723 0.033334 0.010355 0.001061 0.034921 -0.063560 -0.062000 -0.019518 -0.173808 0.175357 -0.156543 0.077581 0.078962 10.983507 18.564043 3.831874 2.991772 7.413038 0.933524 6.973440 0.035014 43 C 6.506336 4.424618 16.740439 -0.027738 37.490017 0.49134918E+03 0.11803706E+05 9.524565 7.444369 0.571992 2.126770 0.999938 29.803158 84.098529 0.602811 0.422958 -1.069654 0.023307 0.027594 0.011190 0.037814 -0.085402 -0.075004 -0.079230 0.010652 0.030840 -0.160432 0.079812 0.080621 10.708242 10.642134 4.795225 3.912472 11.672648 4.399216 9.809946 0.015180 44 C 7.922939 10.840588 13.773572 0.018896 36.531333 0.46516687E+03 0.11023575E+05 9.429709 7.281051 0.581640 2.144339 0.999890 28.875696 80.947287 0.604758 0.427376 -1.066803 -0.005887 0.006063 0.022222 0.023775 0.011835 0.065809 -0.037335 -0.015183 -0.370786 -0.152224 0.075621 0.076602 10.820014 7.093818 -0.432588 -3.277493 6.428145 1.317057 18.938078 0.076137 45 C 5.783108 12.344738 20.165425 -0.014369 37.378156 0.46822221E+03 0.11113967E+05 9.530792 7.276202 0.704100 2.177510 0.999961 29.215423 81.961435 0.608556 0.424022 -1.068924 0.027268 -0.029861 -0.034059 0.052870 0.025447 0.078478 -0.089863 0.010196 -0.303486 -0.173127 0.076390 0.096736 10.992341 7.483515 -1.426797 -3.777223 7.748547 4.119532 17.744962 0.011357 46 C 1.002749 12.263766 9.118754 -0.006610 39.161967 0.49137863E+03 0.11786400E+05 9.811793 7.430128 0.644787 2.154739 0.999947 29.446137 82.610484 0.606085 0.421316 -1.072347 -0.026445 -0.031922 0.039883 0.057524 -0.071845 0.028189 0.100829 0.152130 0.111402 -0.174521 0.077279 0.097243 11.439848 7.591354 3.746392 -1.374830 18.801673 -4.268694 7.926516 0.023767 47 C 3.175146 8.023050 9.364175 -0.008793 36.996375 0.46293975E+03 0.10953357E+05 9.462468 7.231929 0.682296 2.172885 0.999940 29.027486 81.204313 0.611038 0.423658 -1.069554 -0.021681 0.022645 0.041589 0.052082 0.073246 0.091801 -0.024906 -0.156190 0.140931 -0.171532 0.075805 0.095727 10.917792 17.681936 -3.429118 -4.235610 7.267258 1.343851 7.804182 0.022123 48 C 12.548611 5.964450 11.011222 0.012062 36.425180 0.46724223E+03 0.11089663E+05 9.408942 7.301546 0.594378 2.148278 0.999926 28.932303 81.277373 0.603130 0.427877 -1.066051 0.011188 0.025196 0.003241 0.027758 -0.069820 0.009987 0.027865 0.179910 0.218982 -0.154224 0.076621 0.077603 10.715538 7.225656 3.557790 -0.772431 17.946276 -2.705732 6.974680 0.051243 49 C 10.482053 10.273786 11.237555 0.002430 36.960155 0.46122488E+03 0.10916637E+05 9.498562 7.251921 0.582131 2.143015 0.999894 29.022675 81.545679 0.605209 0.427587 -1.065723 0.033334 -0.010355 -0.001061 0.034921 0.063561 0.062001 -0.019518 -0.173809 0.175357 -0.156544 0.077581 0.078962 10.983499 18.564029 -3.831871 -2.991770 7.413033 0.933523 6.973436 0.035018 50 C 13.290836 2.437382 10.528561 -0.027738 37.490008 0.49134906E+03 0.11803701E+05 9.524561 7.444366 0.571993 2.126771 0.999938 29.803160 84.098514 0.602811 0.422957 -1.069655 0.023307 -0.027595 -0.011191 0.037814 0.085402 0.075004 -0.079230 0.010652 0.030839 -0.160433 0.079812 0.080621 10.708237 10.642128 -4.795222 -3.912470 11.672642 4.399213 9.809941 0.015186 51 C 1.138439 9.745412 13.495428 0.018894 36.531339 0.46516697E+03 0.11023577E+05 9.429705 7.281048 0.581644 2.144341 0.999890 28.875710 80.947304 0.604759 0.427376 -1.066803 -0.005888 -0.006064 -0.022223 0.023776 -0.011835 -0.065809 -0.037336 -0.015183 -0.370789 -0.152225 0.075622 0.076603 10.820010 7.093816 0.432587 3.277492 6.428143 1.317057 18.938071 0.076137 52 C 12.567608 8.241262 7.103575 -0.014370 37.378171 0.46822242E+03 0.11113973E+05 9.530795 7.276204 0.704100 2.177510 0.999961 29.215429 81.961459 0.608555 0.424022 -1.068924 0.027267 0.029861 0.034059 0.052870 -0.025447 -0.078479 -0.089863 0.010196 -0.303487 -0.173127 0.076391 0.096736 10.992346 7.483517 1.426798 3.777225 7.748550 4.119533 17.744970 0.011365 53 C 1.002749 8.322234 22.753254 -0.006611 39.162014 0.49137933E+03 0.11786419E+05 9.811790 7.430126 0.644791 2.154740 0.999947 29.446185 82.610586 0.606086 0.421315 -1.072348 -0.026447 0.031928 0.039883 0.057528 0.071846 0.028189 -0.100832 0.152134 0.111404 -0.174526 0.077280 0.097245 11.439843 7.591352 -3.746390 -1.374829 18.801666 4.268691 7.926513 0.023872 54 C 3.175146 12.562950 22.998675 -0.008793 36.996379 0.46293985E+03 0.10953358E+05 9.462457 7.231922 0.682304 2.172887 0.999940 29.027514 81.204335 0.611039 0.423657 -1.069555 -0.021687 -0.022646 0.041590 0.052086 -0.073247 0.091804 0.024907 -0.156195 0.140933 -0.171536 0.075806 0.095730 10.917778 17.681911 3.429113 -4.235602 7.267250 -1.343849 7.804172 0.022244 55 C 12.548611 0.897550 24.645722 0.012062 36.425230 0.46724303E+03 0.11089683E+05 9.408932 7.301539 0.594390 2.148281 0.999926 28.932369 81.277485 0.603132 0.427875 -1.066052 0.011191 -0.025202 0.003239 0.027765 0.069824 0.009987 -0.027865 0.179914 0.218991 -0.154229 0.076624 0.077605 10.715525 7.225649 -3.557785 -0.772430 17.946254 2.705728 6.974673 0.051419 56 C 10.482053 10.312214 24.872055 0.002431 36.960138 0.46122480E+03 0.10916630E+05 9.498533 7.251902 0.582149 2.143020 0.999894 29.022729 81.545687 0.605212 0.427585 -1.065724 0.033341 0.010357 -0.001065 0.034928 -0.063564 0.062003 0.019519 -0.173813 0.175365 -0.156550 0.077584 0.078965 10.983463 18.563961 3.831855 -2.991758 7.413011 -0.933519 6.973417 0.035215 57 C 13.290836 4.424618 24.163061 -0.027740 37.490104 0.49135061E+03 0.11803745E+05 9.524562 7.444367 0.571998 2.126771 0.999938 29.803242 84.098707 0.602813 0.422956 -1.069656 0.023308 0.027595 -0.011194 0.037816 -0.085402 0.075006 0.079231 0.010652 0.030836 -0.160434 0.079813 0.080622 10.708237 10.642128 4.795222 -3.912469 11.672643 -4.399213 9.809941 0.015352 58 C 1.138439 10.840588 27.129928 0.018895 36.531314 0.46516673E+03 0.11023564E+05 9.429672 7.281025 0.581663 2.144346 0.999890 28.875770 80.947304 0.604763 0.427374 -1.066805 -0.005890 0.006065 -0.022233 0.023786 0.011836 -0.065813 0.037339 -0.015184 -0.370806 -0.152233 0.075625 0.076607 10.819970 7.093791 -0.432585 3.277476 6.428123 -1.317051 18.937998 0.076401 59 C 12.567608 12.344738 20.738074 -0.014371 37.378303 0.46822423E+03 0.11114027E+05 9.530819 7.276220 0.704094 2.177508 0.999961 29.215467 81.961614 0.608555 0.424023 -1.068924 0.027269 -0.029864 0.034061 0.052874 0.025448 -0.078479 0.089865 0.010197 -0.303491 -0.173130 0.076392 0.096738 10.992376 7.483535 -1.426802 3.777238 7.748567 -4.119547 17.745026 0.011381 60 C 7.787249 12.263766 4.515746 -0.006612 39.161976 0.49137880E+03 0.11786405E+05 9.811796 7.430130 0.644785 2.154738 0.999947 29.446142 82.610509 0.606085 0.421316 -1.072347 -0.026444 -0.031922 -0.039880 0.057521 -0.071844 -0.028188 -0.100829 0.152129 0.111402 -0.174520 0.077278 0.097242 11.439850 7.591356 3.746393 1.374830 18.801677 4.268693 7.926517 0.023877 61 C 9.959646 8.023050 4.270325 -0.008793 36.996338 0.46293929E+03 0.10953343E+05 9.462457 7.231922 0.682299 2.172886 0.999940 29.027481 81.204264 0.611039 0.423657 -1.069555 -0.021682 0.022645 -0.041587 0.052081 0.073245 -0.091801 0.024906 -0.156190 0.140931 -0.171531 0.075804 0.095727 10.917778 17.681911 -3.429113 4.235602 7.267251 -1.343849 7.804173 0.022249 62 C 5.764111 5.964450 2.623278 0.012061 36.425083 0.46724078E+03 0.11089621E+05 9.408933 7.301540 0.594380 2.148279 0.999926 28.932242 81.277193 0.603130 0.427878 -1.066050 0.011187 0.025190 -0.003240 0.027752 -0.069819 -0.009987 -0.027865 0.179905 0.218977 -0.154221 0.076620 0.077601 10.715526 7.225649 3.557785 0.772431 17.946255 2.705729 6.974674 0.051425 63 C 3.697553 10.273786 2.396945 0.002432 36.960097 0.46122414E+03 0.10916613E+05 9.498539 7.251905 0.582138 2.143018 0.999894 29.022679 81.545599 0.605211 0.427586 -1.065723 0.033333 -0.010355 0.001063 0.034921 0.063562 -0.062000 0.019518 -0.173807 0.175357 -0.156543 0.077581 0.078962 10.983469 18.563971 -3.831857 2.991760 7.413015 -0.933520 6.973421 0.035220 64 C 6.506336 2.437382 3.105939 -0.027740 37.489980 0.49134872E+03 0.11803689E+05 9.524545 7.444355 0.572004 2.126774 0.999938 29.803176 84.098485 0.602813 0.422956 -1.069655 0.023308 -0.027595 0.011193 0.037816 0.085402 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12.241954 8.263332 3.900716 -1.437641 19.798762 -4.533679 8.663769 0.033797 103 N 2.196821 8.344192 9.784117 -0.288676 41.640251 0.54441233E+03 0.13323730E+05 10.085509 7.756541 0.040667 2.009001 0.997282 29.481300 82.053467 0.603905 0.414419 -1.082736 0.012361 -0.001953 0.014352 0.019042 0.059194 0.080612 -0.025485 -0.147545 0.120277 -0.151841 0.073095 0.078746 11.605034 18.517988 -3.682887 -4.042447 7.985776 1.302215 8.311337 0.031578 104 N 12.890550 7.018454 10.847608 -0.280649 41.174676 0.54568590E+03 0.13349156E+05 9.983287 7.743705 0.097307 2.028533 0.997444 29.322817 81.324924 0.607588 0.412084 -1.085366 0.002038 0.003002 0.012620 0.013131 -0.061720 0.011147 0.029949 0.172814 0.203067 -0.144826 0.070953 0.073874 11.399569 7.922558 3.715585 -0.869374 18.690095 -2.810618 7.586053 0.047523 105 N 11.510583 9.966369 10.962138 -0.288810 41.629625 0.54126818E+03 0.13224114E+05 10.076507 7.729059 0.081073 2.022199 0.997461 29.411892 81.719542 0.605731 0.413878 -1.083376 0.000158 0.002726 0.010613 0.010959 0.059300 0.052072 -0.017117 -0.179659 0.188518 -0.152970 0.075086 0.077884 11.629457 19.017687 -3.994482 -3.314981 8.166105 1.063532 7.704579 0.040093 106 N 0.370434 1.729224 9.947731 -0.285486 40.448485 0.55392261E+03 0.13622764E+05 9.900337 7.837573 -0.047189 1.978964 0.997273 29.674743 82.941858 0.598887 0.415858 -1.081205 0.008747 -0.009542 0.000226 0.012946 0.063910 0.043385 -0.053089 0.016444 0.066695 -0.110841 0.052378 0.058463 11.056847 11.079083 -4.628592 -4.082174 11.672861 4.345470 10.418597 0.016128 107 N 0.835850 9.577980 12.426483 -0.276875 41.419680 0.54161424E+03 0.13212958E+05 9.999027 7.692029 0.102998 2.030592 0.997476 29.215532 80.679670 0.612877 0.409659 -1.087940 0.003121 -0.003043 -0.005005 0.006637 -0.008519 -0.058665 -0.029670 -0.013206 -0.373796 -0.146431 0.072923 0.073508 11.511898 7.877301 0.475170 3.545295 6.983271 1.648382 19.675122 0.056965 108 N 12.909547 8.654354 8.077078 -0.294306 42.202826 0.55364580E+03 0.13623057E+05 10.215155 7.854217 -0.006030 1.993730 0.996897 29.690883 83.184028 0.595742 0.417835 -1.079226 0.000735 0.003230 -0.007699 0.008381 -0.027060 -0.064393 -0.075695 0.011071 -0.279647 -0.151231 0.073904 0.077326 11.736306 8.180042 1.426271 3.945032 8.354514 3.994289 18.674360 0.026322 109 N 0.664881 9.318596 23.203192 -0.291758 44.352942 0.57233082E+03 0.14165581E+05 10.483978 7.920076 0.018183 1.999842 0.996960 29.720451 82.848586 0.602110 0.411001 -1.086331 -0.003214 -0.003328 0.013049 0.013845 0.057491 0.026070 -0.075418 0.131608 0.105552 -0.141078 0.068491 0.072586 12.241961 8.263336 -3.900718 -1.437641 19.798776 4.533680 8.663773 0.033929 110 N 2.196821 12.241808 23.418617 -0.288676 41.640258 0.54441249E+03 0.13323733E+05 10.085499 7.756534 0.040666 2.009001 0.997282 29.481329 82.053493 0.603906 0.414418 -1.082737 0.012366 0.001955 0.014347 0.019041 -0.059195 0.080615 0.025486 -0.147548 0.120277 -0.151844 0.073097 0.078747 11.605020 18.517963 3.682882 -4.042439 7.985768 -1.302212 8.311328 0.031721 111 N 12.890550 13.567546 24.482108 -0.280646 41.174698 0.54568619E+03 0.13349163E+05 9.983281 7.743701 0.097301 2.028531 0.997444 29.322845 81.324966 0.607588 0.412084 -1.085367 0.002035 -0.002995 0.012619 0.013128 0.061722 0.011147 -0.029949 0.172817 0.203073 -0.144830 0.070955 0.073875 11.399562 7.922554 -3.715583 -0.869374 18.690081 2.810617 7.586050 0.047686 112 N 11.510583 10.619631 24.596638 -0.288805 41.629523 0.54126662E+03 0.13224063E+05 10.076476 7.729038 0.081071 2.022199 0.997461 29.411880 81.719395 0.605733 0.413877 -1.083377 0.000150 -0.002729 0.010613 0.010959 -0.059303 0.052072 0.017117 -0.179662 0.188524 -0.152974 0.075088 0.077886 11.629418 19.017616 3.994465 -3.314969 8.166080 -1.063527 7.704558 0.040267 113 N 0.370434 5.132776 23.582231 -0.285483 40.448460 0.55392211E+03 0.13622748E+05 9.900329 7.837567 -0.047195 1.978962 0.997273 29.674743 82.941832 0.598887 0.415858 -1.081205 0.008746 0.009541 0.000227 0.012945 -0.063910 0.043386 0.053089 0.016444 0.066694 -0.110841 0.052378 0.058463 11.056838 11.079073 4.628587 -4.082169 11.672852 -4.345465 10.418588 0.016289 114 N 0.835850 11.008020 26.060983 -0.276867 41.419525 0.54161181E+03 0.13212880E+05 9.998987 7.692001 0.102994 2.030592 0.997476 29.215498 80.679439 0.612879 0.409658 -1.087941 0.003124 0.003041 -0.004996 0.006631 0.008519 -0.058666 0.029672 -0.013206 -0.373806 -0.146435 0.072925 0.073511 11.511851 7.877269 -0.475167 3.545276 6.983245 -1.648374 19.675038 0.057180 115 N 12.909547 11.931646 21.711578 -0.294307 42.202839 0.55364594E+03 0.13623058E+05 10.215144 7.854209 -0.006023 1.993733 0.996897 29.690898 83.183999 0.595744 0.417834 -1.079227 0.000735 -0.003229 -0.007702 0.008384 0.027061 -0.064393 0.075696 0.011071 -0.279649 -0.151232 0.073905 0.077327 11.736294 8.180033 -1.426269 3.945028 8.354504 -3.994284 18.674343 0.026364 116 N 7.449381 11.267404 4.065808 -0.291759 44.352889 0.57233007E+03 0.14165560E+05 10.483981 7.920078 0.018190 1.999844 0.996960 29.720411 82.848509 0.602109 0.411002 -1.086330 -0.003217 0.003321 -0.013052 0.013847 -0.057489 -0.026069 -0.075416 0.131605 0.105551 -0.141074 0.068490 0.072584 12.241965 8.263338 3.900720 1.437642 19.798781 4.533681 8.663775 0.033932 117 N 8.981321 8.344192 3.850383 -0.288677 41.640248 0.54441234E+03 0.13323731E+05 10.085511 7.756543 0.040668 2.009001 0.997282 29.481298 82.053470 0.603905 0.414419 -1.082736 0.012360 -0.001953 -0.014350 0.019040 0.059194 -0.080612 0.025485 -0.147545 0.120278 -0.151841 0.073095 0.078746 11.605035 18.517989 -3.682888 4.042444 7.985778 -1.302214 8.311337 0.031725 118 N 6.106050 7.018454 2.786892 -0.280649 41.174578 0.54568443E+03 0.13349111E+05 9.983274 7.743697 0.097311 2.028534 0.997444 29.322771 81.324774 0.607588 0.412085 -1.085366 0.002040 0.003007 -0.012618 0.013131 -0.061719 -0.011147 -0.029949 0.172811 0.203064 -0.144824 0.070951 0.073872 11.399553 7.922548 3.715578 0.869373 18.690065 2.810615 7.586046 0.047690 119 N 4.726083 9.966369 2.672362 -0.288807 41.629508 0.54126635E+03 0.13224057E+05 10.076488 7.729045 0.081077 2.022200 0.997461 29.411845 81.719360 0.605732 0.413878 -1.083376 0.000158 0.002727 -0.010611 0.010957 0.059301 -0.052071 0.017116 -0.179658 0.188520 -0.152970 0.075087 0.077884 11.629432 19.017641 -3.994470 3.314975 8.166089 -1.063529 7.704567 0.040270 120 N 7.154934 1.729224 3.686769 -0.285484 40.448447 0.55392205E+03 0.13622747E+05 9.900332 7.837570 -0.047195 1.978962 0.997273 29.674729 82.941807 0.598887 0.415858 -1.081205 0.008746 -0.009541 -0.000227 0.012945 0.063910 -0.043386 0.053090 0.016444 0.066694 -0.110842 0.052378 0.058464 11.056840 11.079075 -4.628588 4.082170 11.672854 -4.345466 10.418591 0.016295 121 N 7.620350 9.577980 1.208017 -0.276870 41.419416 0.54161021E+03 0.13212832E+05 9.998977 7.691994 0.103007 2.030596 0.997476 29.215437 80.679263 0.612879 0.409659 -1.087941 0.003120 -0.003043 0.005007 0.006638 -0.008519 0.058664 0.029670 -0.013207 -0.373794 -0.146430 0.072922 0.073508 11.511839 7.877261 0.475166 -3.545271 6.983239 -1.648372 19.675016 0.057179 122 N 6.125047 8.654354 5.557422 -0.294307 42.202829 0.55364583E+03 0.13623056E+05 10.215150 7.854213 -0.006020 1.993733 0.996897 29.690881 83.183982 0.595743 0.417835 -1.079227 0.000737 0.003231 0.007699 0.008382 -0.027060 0.064392 0.075695 0.011071 -0.279646 -0.151230 0.073904 0.077326 11.736301 8.180038 1.426270 -3.945031 8.354509 -3.994287 18.674355 0.026368 123 N 6.119619 4.405404 9.568692 -0.291756 44.352805 0.57232874E+03 0.14165519E+05 10.483969 7.920069 0.018189 1.999844 0.996960 29.720372 82.848375 0.602110 0.411002 -1.086330 0.003216 0.003322 0.013054 0.013849 0.057490 -0.026069 0.075416 0.131606 0.105551 -0.141074 0.068490 0.072584 12.241951 8.263330 -3.900715 1.437641 19.798756 -4.533677 8.663766 0.033797 124 N 4.587679 1.482192 9.784117 -0.288676 41.640224 0.54441190E+03 0.13323718E+05 10.085506 7.756538 0.040670 2.009002 0.997282 29.481287 82.053426 0.603905 0.414419 -1.082736 -0.012360 -0.001953 0.014352 0.019041 -0.059194 -0.080612 -0.025485 -0.147544 0.120277 -0.151840 0.073095 0.078746 11.605030 18.517982 3.682886 4.042445 7.985774 1.302214 8.311334 0.031578 125 N 7.462950 0.156454 10.847608 -0.280649 41.174631 0.54568522E+03 0.13349135E+05 9.983281 7.743701 0.097311 2.028534 0.997444 29.322795 81.324856 0.607588 0.412085 -1.085366 -0.002039 0.003005 0.012620 0.013132 0.061719 -0.011147 0.029949 0.172812 0.203065 -0.144825 0.070952 0.073873 11.399562 7.922554 -3.715582 0.869374 18.690083 -2.810616 7.586049 0.047523 126 N 8.842917 3.104369 10.962138 -0.288810 41.629636 0.54126829E+03 0.13224117E+05 10.076509 7.729059 0.081078 2.022200 0.997461 29.411878 81.719492 0.605731 0.413878 -1.083376 -0.000159 0.002726 0.010613 0.010958 -0.059300 -0.052071 -0.017116 -0.179658 0.188518 -0.152969 0.075086 0.077883 11.629460 19.017695 3.994483 3.314982 8.166106 1.063531 7.704580 0.040093 127 N 6.414066 8.591224 9.947731 -0.285486 40.448505 0.55392295E+03 0.13622775E+05 9.900342 7.837576 -0.047189 1.978964 0.997273 29.674738 82.941851 0.598886 0.415858 -1.081205 -0.008747 -0.009542 0.000226 0.012947 -0.063910 -0.043386 -0.053089 0.016444 0.066695 -0.110841 0.052377 0.058464 11.056853 11.079093 4.628596 4.082178 11.672865 4.345471 10.418601 0.016129 128 N 5.948650 2.715980 12.426483 -0.276875 41.419613 0.54161325E+03 0.13212928E+05 9.999016 7.692022 0.103004 2.030594 0.997476 29.215504 80.679568 0.612877 0.409659 -1.087940 -0.003120 -0.003044 -0.005008 0.006640 0.008519 0.058664 -0.029669 -0.013206 -0.373791 -0.146429 0.072922 0.073507 11.511885 7.877293 -0.475169 -3.545291 6.983264 1.648380 19.675098 0.056965 129 N 7.443953 1.792354 8.077078 -0.294306 42.202800 0.55364541E+03 0.13623045E+05 10.215153 7.854216 -0.006028 1.993731 0.996897 29.690870 83.183991 0.595742 0.417835 -1.079226 -0.000736 0.003230 -0.007697 0.008380 0.027060 0.064392 -0.075695 0.011071 -0.279646 -0.151230 0.073904 0.077326 11.736303 8.180041 -1.426271 -3.945031 8.354512 3.994288 18.674355 0.026322 130 N 12.904119 2.456596 17.700308 -0.291756 44.352854 0.57232944E+03 0.14165540E+05 10.483973 7.920072 0.018185 1.999843 0.996960 29.720397 82.848445 0.602110 0.411002 -1.086330 0.003215 -0.003325 -0.013053 0.013848 -0.057490 0.026069 0.075417 0.131607 0.105552 -0.141076 0.068491 0.072585 12.241956 8.263333 3.900717 -1.437641 19.798765 -4.533680 8.663770 0.033791 131 N 11.372179 5.379808 17.484883 -0.288676 41.640245 0.54441220E+03 0.13323726E+05 10.085507 7.756539 0.040666 2.009001 0.997282 29.481299 82.053456 0.603905 0.414419 -1.082736 -0.012362 0.001954 -0.014351 0.019042 0.059195 0.080613 -0.025485 -0.147546 0.120277 -0.151842 0.073095 0.078746 11.605032 18.517985 -3.682887 -4.042446 7.985775 1.302214 8.311336 0.031570 132 N 0.678450 6.705546 16.421392 -0.280649 41.174678 0.54568591E+03 0.13349156E+05 9.983286 7.743704 0.097306 2.028533 0.997444 29.322821 81.324930 0.607588 0.412084 -1.085366 -0.002038 -0.003002 -0.012620 0.013131 -0.061720 0.011147 0.029949 0.172815 0.203068 -0.144827 0.070953 0.073874 11.399568 7.922557 3.715584 -0.869374 18.690094 -2.810617 7.586052 0.047518 133 N 2.058417 3.757631 16.306862 -0.288809 41.629688 0.54126910E+03 0.13224142E+05 10.076516 7.729064 0.081073 2.022199 0.997461 29.411903 81.719578 0.605731 0.413878 -1.083376 -0.000157 -0.002726 -0.010613 0.010959 0.059300 0.052072 -0.017117 -0.179659 0.188519 -0.152971 0.075086 0.077884 11.629469 19.017711 -3.994486 -3.314985 8.166112 1.063532 7.704585 0.040089 134 N 13.198566 11.994776 17.321269 -0.285485 40.448537 0.55392344E+03 0.13622790E+05 9.900345 7.837579 -0.047191 1.978964 0.997273 29.674756 82.941909 0.598886 0.415858 -1.081205 -0.008747 0.009542 -0.000226 0.012947 0.063910 0.043385 -0.053088 0.016443 0.066696 -0.110840 0.052377 0.058463 11.056857 11.079097 -4.628598 -4.082180 11.672869 4.345473 10.418605 0.016120 135 N 12.733150 4.146020 14.842517 -0.276874 41.419686 0.54161433E+03 0.13212960E+05 9.999024 7.692027 0.102997 2.030592 0.997476 29.215543 80.679684 0.612877 0.409659 -1.087941 -0.003121 0.003043 0.005003 0.006636 -0.008519 -0.058665 -0.029670 -0.013206 -0.373798 -0.146432 0.072923 0.073509 11.511894 7.877299 0.475169 3.545294 6.983269 1.648381 19.675114 0.056962 136 N 0.659453 5.069646 19.191922 -0.294306 42.202804 0.55364545E+03 0.13623045E+05 10.215148 7.854212 -0.006028 1.993731 0.996897 29.690880 83.183993 0.595743 0.417835 -1.079226 -0.000735 -0.003230 0.007699 0.008382 -0.027060 -0.064393 -0.075695 0.011071 -0.279647 -0.151231 0.073904 0.077327 11.736297 8.180037 1.426270 3.945028 8.354509 3.994286 18.674345 0.026313 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.760660 The total net atomic charge of the unit cell is 0.000001 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= 360680 The rms potential error without charges in kcal/mol is= 4.05344 The rms potential error with partial charges in kcal/mol is= 1.28659 The RRMSE value at monopole order= 0.31741 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.28532 The RRMSE value at monopole order with cloud penetration is= 0.31709 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.23658 The RRMSE value at dipole order= 0.05836 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.22406 The RRMSE value at dipole order with cloud penetration= 0.05528 ****************************************************** 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.