472 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.964000 0.000000 0.000000 }, { 0.000000 23.545000 0.000000 }, { 0.000000 0.000000 23.545000 }] Zn 4.901963 1.607417 3.522803 1.027774 Zn 0.384466 3.505380 1.486160 1.035607 Zn 6.988424 5.789716 5.994792 1.039871 Zn 4.901963 21.937583 20.022197 1.027774 Zn 0.384466 20.039620 22.058840 1.035607 Zn 6.988424 17.755284 17.550208 1.039871 Zn 4.901963 20.022197 1.607417 1.027774 Zn 0.384466 22.058840 3.505380 1.035607 Zn 6.988424 17.550208 5.789716 1.039871 Zn 4.901963 3.522803 21.937583 1.027774 Zn 0.384466 1.486160 20.039620 1.035607 Zn 6.988424 5.994792 17.755284 1.039871 Zn 0.419963 13.379917 8.249697 1.027774 Zn 4.866466 15.277880 10.286340 1.035607 Zn 2.506424 17.562216 5.777708 1.039871 Zn 0.419963 10.165083 15.295303 1.027774 Zn 4.866466 8.267120 13.258660 1.035607 Zn 2.506424 5.982785 17.767292 1.039871 Zn 0.419963 8.249697 10.165083 1.027774 Zn 4.866466 10.286340 8.267120 1.035607 Zn 2.506424 5.777708 5.982785 1.039871 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8.116902 9.123688 14.242371 -0.721268 O 0.124600 8.379665 12.055040 -0.776981 O 3.536298 11.831363 15.393721 -0.752326 O 4.663073 9.283793 9.900672 -0.766176 O 2.228450 8.725777 9.747630 -0.753415 O 3.570361 7.277760 5.431831 -0.776922 O -0.034960 6.467811 9.531016 -0.755275 O 1.304262 6.486648 7.364876 -0.767373 O 5.796122 7.195352 6.679717 -0.765887 O 8.015609 5.281144 7.527337 -0.776463 O 4.341265 9.260248 6.726807 -0.743618 O 6.613639 11.044960 8.094771 -0.765663 O 8.116902 9.302630 9.123688 -0.721268 O 0.124600 11.489960 8.379665 -0.776981 O 3.536298 8.151279 11.831363 -0.752326 O 4.663073 14.261207 13.644328 -0.766176 O 2.228450 14.819223 13.797370 -0.753415 O 3.570361 16.267240 18.113169 -0.776922 O -0.034960 17.077189 14.013984 -0.755275 O 1.304262 17.058353 16.180124 -0.767373 O 5.796122 16.349648 16.865284 -0.765887 O 8.015609 18.263857 16.017664 -0.776463 O 4.341265 14.284752 16.818194 -0.743618 O 6.613639 12.500041 15.450229 -0.765663 O 8.116902 14.242371 14.421312 -0.721268 O 0.124600 12.055040 15.165335 -0.776981 O 3.536298 15.393721 11.713638 -0.752326 C 8.547174 2.041351 6.458393 -0.243533 C 1.747084 1.285557 7.338976 -0.265425 C 8.260326 1.692886 7.852258 -0.160385 C 0.582660 1.024207 8.410274 -0.180772 C 0.933152 1.631669 6.173499 0.239163 C 4.051728 6.470166 2.163786 -0.250538 C 5.508378 6.255907 2.123759 0.237192 C 3.881412 7.904057 1.805902 -0.172622 C 5.181192 8.318449 1.000663 -0.181624 C 6.209363 7.127072 1.184314 -0.254741 C 8.547174 21.503649 17.086607 -0.243533 C 1.747084 22.259443 16.206024 -0.265425 C 8.260326 21.852114 15.692743 -0.160385 C 0.582660 22.520793 15.134726 -0.180772 C 0.933152 21.913332 17.371501 0.239163 C 4.051728 17.074834 21.381215 -0.250538 C 5.508378 17.289093 21.421241 0.237192 C 3.881412 15.640944 21.739099 -0.172622 C 5.181192 15.226552 22.544338 -0.181624 C 6.209363 16.417929 22.360686 -0.254741 C 8.547174 17.086607 2.041351 -0.243533 C 1.747084 16.206024 1.285557 -0.265425 C 8.260326 15.692743 1.692886 -0.160385 C 0.582660 15.134726 1.024207 -0.180772 C 0.933152 17.371501 1.631669 0.239163 C 4.051728 21.381215 6.470166 -0.250538 C 5.508378 21.421241 6.255907 0.237192 C 3.881412 21.739099 7.904057 -0.172622 C 5.181192 22.544338 8.318449 -0.181624 C 6.209363 22.360686 7.127072 -0.254741 C 8.547174 6.458393 21.503649 -0.243533 C 1.747084 7.338976 22.259443 -0.265425 C 8.260326 7.852258 21.852114 -0.160385 C 0.582660 8.410274 22.520793 -0.180772 C 0.933152 6.173499 21.913332 0.239163 C 4.051728 2.163786 17.074834 -0.250538 C 5.508378 2.123759 17.289093 0.237192 C 3.881412 1.805902 15.640944 -0.172622 C 5.181192 1.000663 15.226552 -0.181624 C 6.209363 1.184314 16.417929 -0.254741 C 4.065174 13.813852 5.314107 -0.243533 C 6.229084 13.058057 4.433523 -0.265425 C 3.778326 13.465386 3.920243 -0.160385 C 5.064660 12.796708 3.362226 -0.180772 C 5.415152 13.404169 5.599001 0.239163 C 8.533728 18.242666 9.608715 -0.250538 C 1.026378 18.028407 9.648741 0.237192 C 8.363412 19.676557 9.966599 -0.172622 C 0.699192 20.090948 10.771838 -0.181624 C 1.727363 18.899572 10.588187 -0.254741 C 4.065174 9.731149 18.230894 -0.243533 C 6.229084 10.486943 19.111476 -0.265425 C 3.778326 10.079614 19.624758 -0.160385 C 5.064660 10.748292 20.182774 -0.180772 C 5.415152 10.140831 17.945999 0.239163 C 8.533728 5.302334 13.936286 -0.250538 C 1.026378 5.516593 13.896259 0.237192 C 8.363412 3.868444 13.578402 -0.172622 C 0.699192 3.454052 12.773163 -0.181624 C 1.727363 4.645429 12.956813 -0.254741 C 4.065174 5.314107 9.731149 -0.243533 C 6.229084 4.433523 10.486943 -0.265425 C 3.778326 3.920243 10.079614 -0.160385 C 5.064660 3.362226 10.748292 -0.180772 C 5.415152 5.599001 10.140831 0.239163 C 8.533728 9.608715 5.302334 -0.250538 C 1.026378 9.648741 5.516593 0.237192 C 8.363412 9.966599 3.868444 -0.172622 C 0.699192 10.771838 3.454052 -0.181624 C 1.727363 10.588187 4.645429 -0.254741 C 4.065174 18.230894 13.813852 -0.243533 C 6.229084 19.111476 13.058057 -0.265425 C 3.778326 19.624758 13.465386 -0.160385 C 5.064660 20.182774 12.796708 -0.180772 C 5.415152 17.945999 13.404169 0.239163 C 8.533728 13.936286 18.242666 -0.250538 C 1.026378 13.896259 18.028407 0.237192 C 8.363412 13.578402 19.676557 -0.172622 C 0.699192 12.773163 20.090948 -0.181624 C 1.727363 12.956813 18.899572 -0.254741 N 1.577664 2.102569 4.953868 -0.540886 N 6.000502 4.899715 2.340373 -0.550039 N 1.577664 21.442431 18.591132 -0.540886 N 6.000502 18.645286 21.204627 -0.550039 N 1.577664 18.591132 2.102569 -0.540886 N 6.000502 21.204627 4.899715 -0.550039 N 1.577664 4.953868 21.442431 -0.540886 N 6.000502 2.340373 18.645286 -0.550039 N 6.059664 13.875069 6.818632 -0.540886 N 1.518502 16.672214 9.432127 -0.550039 N 6.059664 9.669932 16.726368 -0.540886 N 1.518502 6.872785 14.112873 -0.550039 N 6.059664 6.818632 9.669932 -0.540886 N 1.518502 9.432127 6.872785 -0.550039 N 6.059664 16.726368 13.875069 -0.540886 N 1.518502 14.112873 16.672214 -0.550039 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 4.901963 1.607417 3.522803 1.027774 77.583085 0.15945610E+04 0.48960595E+05 15.061509 13.256241 0.150390 1.934451 0.999111 43.692676 118.811613 0.482692 0.413267 -1.129784 0.004460 0.008121 0.029721 0.031132 -0.014359 -0.012849 -0.026439 -0.024587 -0.062135 -0.041369 0.004573 0.036796 16.484454 17.782123 0.073112 0.093923 17.741979 1.337625 13.929260 0.000008 2 Zn 0.384466 3.505380 1.486160 1.035607 77.198247 0.15862117E+04 0.48621099E+05 14.999051 13.207454 0.134901 1.933168 0.998879 43.438867 117.868101 0.484545 0.412390 -1.130831 -0.007265 0.028398 -0.002247 0.029399 -0.034648 -0.001871 -0.023364 0.011650 -0.014412 -0.042879 0.000892 0.041987 16.481973 17.327502 0.589440 -0.981143 14.449349 1.078642 17.669067 0.000008 3 Zn 6.988424 5.789716 5.994792 1.039871 76.635587 0.16131890E+04 0.49691014E+05 14.974719 13.354799 0.151125 1.934301 0.999473 43.680613 119.081487 0.479615 0.414592 -1.128553 -0.001446 0.002893 0.002186 0.003904 0.002897 0.001437 -0.006640 -0.036764 0.088087 -0.033352 0.002365 0.030987 16.247640 19.660633 0.055380 0.238731 13.673236 2.206374 15.409051 0.000001 4 Zn 4.901963 21.937583 20.022197 1.027774 77.583081 0.15945608E+04 0.48960584E+05 15.061508 13.256239 0.150390 1.934451 0.999111 43.692677 118.811615 0.482692 0.413267 -1.129784 0.004460 -0.008121 -0.029721 0.031132 0.014359 0.012849 -0.026439 -0.024587 -0.062135 -0.041370 0.004573 0.036796 16.484453 17.782118 -0.073111 -0.093919 17.741980 1.337624 13.929261 0.000008 5 Zn 0.384466 20.039620 22.058840 1.035607 77.198234 0.15862114E+04 0.48621090E+05 14.999049 13.207452 0.134901 1.933168 0.998879 43.438868 117.868104 0.484545 0.412390 -1.130831 -0.007265 -0.028398 0.002247 0.029399 0.034648 0.001871 -0.023364 0.011650 -0.014412 -0.042879 0.000892 0.041987 16.481970 17.327491 -0.589441 0.981149 14.449356 1.078640 17.669064 0.000008 6 Zn 6.988424 17.755284 17.550208 1.039871 76.635590 0.16131890E+04 0.49691014E+05 14.974720 13.354799 0.151125 1.934301 0.999473 43.680613 119.081487 0.479615 0.414592 -1.128553 -0.001446 -0.002893 -0.002186 0.003904 -0.002897 -0.001437 -0.006640 -0.036764 0.088087 -0.033352 0.002365 0.030987 16.247641 19.660634 -0.055370 -0.238734 13.673236 2.206375 15.409052 0.000001 7 Zn 4.901963 20.022197 1.607417 1.027774 77.583078 0.15945607E+04 0.48960582E+05 15.061508 13.256239 0.150390 1.934451 0.999111 43.692676 118.811614 0.482692 0.413267 -1.129784 0.004460 -0.029721 0.008121 0.031132 0.012849 -0.014359 0.026439 0.018774 0.067948 -0.041369 0.004573 0.036796 16.484453 17.782119 -0.093920 0.073111 13.929261 -1.337625 17.741980 0.000008 8 Zn 0.384466 22.058840 3.505380 1.035607 77.198238 0.15862117E+04 0.48621099E+05 14.999050 13.207454 0.134901 1.933168 0.998879 43.438867 117.868102 0.484545 0.412390 -1.130831 -0.007265 0.002247 0.028398 0.029399 0.001871 -0.034648 0.023364 0.013031 -0.010269 -0.042879 0.000892 0.041987 16.481971 17.327492 0.981148 0.589440 17.669064 -1.078643 14.449357 0.000008 9 Zn 6.988424 17.550208 5.789716 1.039871 76.635590 0.16131890E+04 0.49691014E+05 14.974720 13.354799 0.151125 1.934301 0.999473 43.680613 119.081488 0.479615 0.414592 -1.128553 -0.001446 -0.002186 0.002893 0.003904 -0.001437 0.002897 0.006640 -0.062425 0.011102 -0.033352 0.002365 0.030987 16.247641 19.660634 -0.238739 0.055373 15.409052 -2.206375 13.673236 0.000001 10 Zn 4.901963 3.522803 21.937583 1.027774 77.583086 0.15945610E+04 0.48960595E+05 15.061509 13.256241 0.150390 1.934451 0.999111 43.692676 118.811614 0.482692 0.413267 -1.129784 0.004460 0.029721 -0.008121 0.031132 -0.012849 0.014359 0.026439 0.018774 0.067948 -0.041369 0.004573 0.036796 16.484454 17.782122 0.093923 -0.073112 13.929260 -1.337625 17.741980 0.000008 11 Zn 0.384466 1.486160 20.039620 1.035607 77.198240 0.15862113E+04 0.48621088E+05 14.999050 13.207452 0.134901 1.933168 0.998879 43.438867 117.868102 0.484545 0.412390 -1.130831 -0.007265 -0.002247 -0.028398 0.029399 -0.001871 0.034648 0.023364 0.013031 -0.010269 -0.042879 0.000892 0.041987 16.481972 17.327501 -0.981144 -0.589441 17.669066 -1.078639 14.449349 0.000008 12 Zn 6.988424 5.994792 17.755284 1.039871 76.635587 0.16131890E+04 0.49691014E+05 14.974719 13.354799 0.151125 1.934301 0.999473 43.680613 119.081487 0.479615 0.414592 -1.128553 -0.001446 0.002186 -0.002893 0.003904 0.001437 -0.002897 0.006640 -0.062425 0.011102 -0.033352 0.002365 0.030987 16.247640 19.660634 0.238725 -0.055377 15.409050 -2.206374 13.673236 0.000001 13 Zn 0.419963 13.379917 8.249697 1.027774 77.583079 0.15945608E+04 0.48960588E+05 15.061508 13.256240 0.150390 1.934451 0.999111 43.692676 118.811615 0.482692 0.413267 -1.129784 0.004460 0.008121 -0.029721 0.031132 -0.014359 0.012849 0.026439 -0.024587 -0.062135 -0.041369 0.004573 0.036796 16.484453 17.782123 0.073112 -0.093925 17.741977 -1.337622 13.929260 0.000008 14 Zn 4.866466 15.277880 10.286340 1.035607 77.198248 0.15862118E+04 0.48621105E+05 14.999051 13.207454 0.134901 1.933168 0.998879 43.438868 117.868103 0.484545 0.412390 -1.130831 -0.007265 0.028398 0.002247 0.029399 -0.034648 0.001871 0.023364 0.011650 -0.014412 -0.042879 0.000892 0.041987 16.481972 17.327493 0.589441 0.981149 14.449352 -1.078640 17.669071 0.000008 15 Zn 2.506424 17.562216 5.777708 1.039871 76.635592 0.16131893E+04 0.49691027E+05 14.974720 13.354801 0.151125 1.934301 0.999473 43.680613 119.081489 0.479615 0.414592 -1.128553 -0.001446 0.002893 -0.002186 0.003904 0.002897 -0.001437 0.006640 -0.036764 0.088087 -0.033352 0.002365 0.030987 16.247641 19.660632 0.055374 -0.238737 13.673238 -2.206377 15.409053 0.000001 16 Zn 0.419963 10.165083 15.295303 1.027774 77.583078 0.15945607E+04 0.48960582E+05 15.061508 13.256239 0.150390 1.934451 0.999111 43.692677 118.811615 0.482692 0.413267 -1.129784 0.004460 -0.008121 0.029721 0.031132 0.014359 -0.012849 0.026439 -0.024587 -0.062135 -0.041369 0.004573 0.036796 16.484453 17.782124 -0.073109 0.093925 17.741977 -1.337621 13.929258 0.000008 17 Zn 4.866466 8.267120 13.258660 1.035607 77.198243 0.15862111E+04 0.48621079E+05 14.999049 13.207451 0.134901 1.933168 0.998879 43.438868 117.868103 0.484545 0.412390 -1.130831 -0.007265 -0.028398 -0.002247 0.029399 0.034648 -0.001871 0.023364 0.011650 -0.014412 -0.042879 0.000892 0.041987 16.481973 17.327498 -0.589438 -0.981145 14.449349 -1.078642 17.669070 0.000008 18 Zn 2.506424 5.982785 17.767292 1.039871 76.635597 0.16131892E+04 0.49691023E+05 14.974721 13.354800 0.151125 1.934301 0.999473 43.680613 119.081489 0.479615 0.414592 -1.128553 -0.001446 -0.002893 0.002186 0.003904 -0.002897 0.001437 0.006640 -0.036764 0.088087 -0.033352 0.002365 0.030987 16.247642 19.660635 -0.055387 0.238745 13.673240 -2.206375 15.409051 0.000001 19 Zn 0.419963 8.249697 10.165083 1.027774 77.583083 0.15945608E+04 0.48960587E+05 15.061509 13.256240 0.150390 1.934451 0.999111 43.692676 118.811614 0.482692 0.413267 -1.129784 0.004460 -0.029721 -0.008121 0.031132 0.012849 0.014359 -0.026439 0.018774 0.067948 -0.041369 0.004573 0.036796 16.484454 17.782123 -0.093925 -0.073111 13.929261 1.337621 17.741978 0.000008 20 Zn 4.866466 10.286340 8.267120 1.035607 77.198243 0.15862114E+04 0.48621092E+05 14.999050 13.207453 0.134901 1.933168 0.998879 43.438867 117.868102 0.484545 0.412390 -1.130831 -0.007265 0.002247 -0.028398 0.029399 0.001871 0.034648 -0.023364 0.013031 -0.010269 -0.042879 0.000892 0.041987 16.481973 17.327492 0.981150 -0.589439 17.669074 1.078643 14.449352 0.000008 21 Zn 2.506424 5.777708 5.982785 1.039871 76.635592 0.16131893E+04 0.49691026E+05 14.974720 13.354800 0.151125 1.934301 0.999473 43.680613 119.081486 0.479615 0.414592 -1.128553 -0.001446 -0.002186 -0.002893 0.003904 -0.001437 -0.002897 -0.006640 -0.062425 0.011102 -0.033352 0.002365 0.030987 16.247640 19.660631 -0.238746 -0.055384 15.409052 2.206377 13.673238 0.000001 22 Zn 0.419963 15.295303 13.379917 1.027774 77.583073 0.15945606E+04 0.48960580E+05 15.061507 13.256239 0.150390 1.934451 0.999111 43.692676 118.811614 0.482692 0.413267 -1.129784 0.004460 0.029721 0.008121 0.031132 -0.012849 -0.014359 -0.026439 0.018774 0.067948 -0.041369 0.004573 0.036796 16.484452 17.782123 0.093925 0.073109 13.929257 1.337621 17.741976 0.000008 23 Zn 4.866466 13.258660 15.277880 1.035607 77.198245 0.15862114E+04 0.48621090E+05 14.999050 13.207452 0.134901 1.933168 0.998879 43.438868 117.868104 0.484545 0.412390 -1.130831 -0.007265 -0.002247 0.028398 0.029399 -0.001871 -0.034648 -0.023364 0.013031 -0.010269 -0.042879 0.000892 0.041987 16.481973 17.327500 -0.981144 0.589440 17.669068 1.078639 14.449350 0.000008 24 Zn 2.506424 17.767292 17.562216 1.039871 76.635596 0.16131892E+04 0.49691023E+05 14.974721 13.354800 0.151125 1.934301 0.999473 43.680613 119.081489 0.479615 0.414592 -1.128553 -0.001446 0.002186 0.002893 0.003904 0.001437 0.002897 -0.006640 -0.062425 0.011102 -0.033352 0.002365 0.030987 16.247642 19.660635 0.238736 0.055377 15.409051 2.206375 13.673240 0.000001 25 P 0.305672 5.839395 3.739181 1.251042 70.870329 0.12544855E+04 0.37730259E+05 13.157832 10.705249 0.837039 2.020530 0.999552 49.838519 152.496123 0.594460 0.342578 -1.138415 -0.052790 -0.087976 0.021064 0.104739 -0.019645 -0.001719 0.016324 -0.022615 -0.062879 -0.027566 -0.009514 0.037080 14.709863 15.301681 -0.841935 1.595765 13.050508 4.358905 15.777401 -0.000001 26 P 4.794844 3.525393 6.057658 1.249275 70.469821 0.12832726E+04 0.38794064E+05 13.149863 10.873355 0.863058 2.029591 0.999674 49.817407 152.545106 0.586436 0.345493 -1.136637 -0.048895 0.012656 -0.073930 0.089535 0.003312 -0.010632 -0.004463 0.022062 0.070799 -0.023515 -0.004632 0.028147 14.549832 15.612485 0.660552 -1.201079 15.698789 3.617886 12.338220 -0.000001 27 P 3.352357 2.803974 1.011729 1.233350 70.304787 0.13048983E+04 0.39742032E+05 13.233032 11.041327 0.639813 1.959256 0.999907 50.953978 158.278917 0.574031 0.350346 -1.129002 0.015074 0.102303 0.052020 0.115755 0.027143 0.001137 0.001259 0.016627 -0.049803 -0.020120 -0.016620 0.036740 14.469606 16.398142 -0.355972 0.341872 10.387823 -1.562217 16.622853 0.000012 28 P 7.832295 1.089192 2.673770 1.247483 68.623048 0.12615080E+04 0.38135698E+05 13.103480 10.923813 0.582859 1.945542 0.999969 50.661067 157.304293 0.571182 0.354723 -1.124363 0.025933 0.043611 0.089309 0.102716 0.016558 0.003919 0.011470 0.017361 0.008190 -0.022669 0.000535 0.022133 14.426927 15.893891 -1.059221 -0.328171 16.525618 -1.590215 10.861272 0.000012 29 P 0.305672 17.705605 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0.12544852E+04 0.37730250E+05 13.157831 10.705248 0.837038 2.020530 0.999552 49.838519 152.496125 0.594460 0.342578 -1.138415 -0.052790 0.021064 0.087976 0.104739 -0.001719 0.019645 -0.016324 0.020132 0.065362 -0.027566 -0.009514 0.037080 14.709862 15.301682 1.595763 0.841932 15.777399 -4.358903 13.050505 -0.000001 38 P 4.794844 6.057658 20.019607 1.249275 70.469824 0.12832726E+04 0.38794065E+05 13.149863 10.873355 0.863058 2.029591 0.999674 49.817408 152.545110 0.586436 0.345493 -1.136637 -0.048895 -0.073930 -0.012656 0.089535 -0.010632 -0.003312 0.004463 -0.024369 -0.068493 -0.023515 -0.004632 0.028147 14.549832 15.612486 -1.201080 -0.660552 12.338221 -3.617886 15.698789 -0.000001 39 P 3.352357 1.011729 20.741026 1.233350 70.304786 0.13048985E+04 0.39742040E+05 13.233032 11.041328 0.639813 1.959256 0.999907 50.953978 158.278917 0.574031 0.350346 -1.129002 0.015074 0.052020 -0.102303 0.115755 0.001137 -0.027143 -0.001259 0.033215 -0.000039 -0.020120 -0.016620 0.036740 14.469606 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13.157833 10.705251 0.837039 2.020530 0.999552 49.838519 152.496126 0.594460 0.342578 -1.138415 -0.052790 0.087976 0.021064 0.104739 0.019645 -0.001719 -0.016324 -0.022615 -0.062879 -0.027566 -0.009514 0.037080 14.709863 15.301682 0.841938 1.595762 13.050516 -4.358905 15.777391 -0.000001 46 P 0.312844 8.247107 17.830158 1.249275 70.469827 0.12832729E+04 0.38794074E+05 13.149863 10.873356 0.863058 2.029591 0.999674 49.817408 152.545109 0.586436 0.345493 -1.136637 -0.048895 -0.012656 -0.073930 0.089535 -0.003312 -0.010632 0.004463 0.022062 0.070800 -0.023515 -0.004632 0.028147 14.549832 15.612484 -0.660556 -1.201081 15.698790 -3.617888 12.338223 -0.000001 47 P 7.834357 8.968526 12.784229 1.233350 70.304825 0.13048995E+04 0.39742078E+05 13.233037 11.041332 0.639813 1.959256 0.999907 50.953979 158.278919 0.574031 0.350346 -1.129002 0.015074 -0.102303 0.052020 0.115755 -0.027143 0.001137 -0.001259 0.016627 -0.049803 -0.020120 -0.016620 0.036740 14.469611 16.398146 0.355972 0.341874 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56 P 3.350295 14.446270 12.861692 1.247483 68.623060 0.12615083E+04 0.38135709E+05 13.103482 10.923814 0.582859 1.945542 0.999969 50.661066 157.304290 0.571182 0.354723 -1.124363 0.025933 0.089309 0.043611 0.102716 0.003919 0.016558 0.011470 0.004585 -0.030136 -0.022669 0.000535 0.022133 14.426929 15.893888 -0.328171 -1.059220 10.861273 -1.590215 16.525625 0.000012 57 H 0.806760 7.084690 3.578840 -0.134191 2.413814 0.23872253E+02 0.29898488E+03 2.610223 2.546933 -0.745496 2.323695 0.996957 5.509496 15.806379 0.479930 1.018997 -0.773166 0.020512 0.098536 0.025400 0.103804 0.006169 -0.002589 0.002235 -0.011400 -0.040586 -0.014400 -0.000800 0.015200 2.636334 2.503180 0.374832 -0.077793 3.214051 0.100842 2.191771 -0.000003 58 H 7.458048 0.470900 1.530425 -0.146163 2.657345 0.27943637E+02 0.36584883E+03 2.830758 2.792386 -1.156986 2.139850 0.993170 5.983661 17.839910 0.447083 1.046404 -0.764232 -0.038277 -0.054366 -0.077111 0.101818 0.003187 0.005177 0.003503 0.009874 0.015012 -0.008712 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0.237192 19.170084 0.28679715E+03 0.61199466E+04 6.568487 5.899151 0.031228 2.090897 0.998686 23.173863 64.961696 0.630809 0.455025 -1.033500 0.008428 -0.073734 0.043838 0.086195 -0.048657 0.001402 0.011671 -0.120780 -0.149151 -0.056882 -0.046257 0.103139 6.876975 7.279735 -1.075302 0.267884 7.645125 1.095629 5.706066 -0.000000 424 C 8.363412 19.676557 9.966599 -0.172622 24.153151 0.41301314E+03 0.96120681E+04 7.294794 6.781027 0.114911 2.029366 0.999414 28.897803 83.387634 0.630369 0.417502 -1.060649 0.076623 -0.075021 0.017827 0.108706 0.007065 0.021188 0.024585 -0.010055 -0.035663 -0.034140 -0.001913 0.036053 7.401411 7.659201 -0.824103 0.332122 7.407841 0.006880 7.137191 -0.000007 425 C 0.699192 20.090948 10.771838 -0.181624 24.259484 0.42131953E+03 0.98080890E+04 7.220030 6.791942 0.185177 2.048832 0.999501 28.779764 81.792518 0.640805 0.410589 -1.070105 -0.012414 -0.098659 -0.054071 0.113188 -0.019050 0.000724 0.005010 0.010382 -0.095363 -0.032557 -0.003172 0.035730 7.258719 7.059875 -0.159618 0.463029 7.433080 0.755828 7.283203 -0.000009 426 C 1.727363 18.899572 10.588187 -0.254741 24.855565 0.42796340E+03 0.10001646E+05 7.309866 6.800093 0.269634 2.090061 0.997493 28.768707 81.916387 0.646825 0.405186 -1.073672 -0.077451 0.036121 -0.019498 0.087656 -0.029813 0.001949 0.004553 -0.007171 -0.076404 -0.027498 -0.015330 0.042828 7.450765 7.929605 -0.115195 1.301293 6.665912 0.785227 7.756777 -0.000003 427 C 4.065174 9.731149 18.230894 -0.243533 23.401960 0.39339403E+03 0.90493385E+04 7.070422 6.531631 0.076406 2.035881 0.996255 28.498448 81.892690 0.654742 0.406674 -1.067098 0.020506 0.041750 0.081224 0.093600 0.007374 -0.012144 0.008987 0.013991 0.044286 -0.022428 0.000362 0.022065 7.263246 8.010906 0.844962 -0.658945 6.505038 -0.107172 7.273795 -0.000001 428 C 6.229084 10.486943 19.111476 -0.265425 25.103369 0.43468595E+03 0.10192269E+05 7.340769 6.840309 0.298192 2.094053 0.997803 29.001698 82.553193 0.647148 0.403652 -1.075338 -0.077964 0.005501 0.019020 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3.868444 13.578402 -0.172622 24.153164 0.41301339E+03 0.96120750E+04 7.294796 6.781028 0.114911 2.029366 0.999414 28.897803 83.387635 0.630369 0.417502 -1.060649 0.076623 0.075021 -0.017827 0.108706 -0.007065 -0.021188 0.024585 -0.010055 -0.035663 -0.034140 -0.001913 0.036053 7.401413 7.659199 0.824106 -0.332120 7.407850 0.006883 7.137191 -0.000007 435 C 0.699192 3.454052 12.773163 -0.181624 24.259481 0.42131954E+03 0.98080894E+04 7.220029 6.791943 0.185177 2.048832 0.999501 28.779764 81.792517 0.640805 0.410589 -1.070105 -0.012414 0.098659 0.054071 0.113188 0.019050 -0.000724 0.005010 0.010382 -0.095362 -0.032557 -0.003172 0.035730 7.258718 7.059871 0.159615 -0.463030 7.433083 0.755828 7.283200 -0.000009 436 C 1.727363 4.645429 12.956813 -0.254741 24.855566 0.42796337E+03 0.10001645E+05 7.309866 6.800093 0.269634 2.090061 0.997493 28.768708 81.916391 0.646825 0.405186 -1.073672 -0.077451 -0.036121 0.019498 0.087656 0.029813 -0.001949 0.004553 -0.007171 -0.076404 -0.027498 -0.015330 0.042828 7.450766 7.929603 0.115192 -1.301299 6.665912 0.785228 7.756782 -0.000004 437 C 4.065174 5.314107 9.731149 -0.243533 23.401947 0.39339372E+03 0.90493298E+04 7.070419 6.531628 0.076406 2.035881 0.996255 28.498447 81.892686 0.654742 0.406674 -1.067098 0.020506 -0.081224 0.041750 0.093600 0.012144 0.007374 -0.008987 -0.015148 -0.043129 -0.022428 0.000362 0.022065 7.263243 8.010905 0.658944 0.844960 7.273788 0.107174 6.505037 -0.000001 438 C 6.229084 4.433523 10.486943 -0.265425 25.103371 0.43468606E+03 0.10192273E+05 7.340769 6.840310 0.298192 2.094053 0.997803 29.001699 82.553196 0.647148 0.403652 -1.075338 -0.077964 -0.019019 0.005501 0.080438 0.024474 0.006083 -0.008622 0.001103 -0.085617 -0.033282 -0.005511 0.038793 7.453522 8.542800 -0.459863 0.331808 7.132021 -0.153636 6.685744 -0.000005 439 C 3.778326 3.920243 10.079614 -0.160385 23.659979 0.39827509E+03 0.92057864E+04 7.244168 6.686200 0.042052 2.014063 0.998804 28.634312 82.947703 0.629537 0.420927 -1.056123 0.088862 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6.706122 0.076291 2.031285 0.996363 28.839479 83.057796 0.645102 0.408135 -1.067250 0.027696 0.026262 -0.081997 0.090445 0.003211 0.011472 -0.014935 0.020599 0.051769 -0.026137 -0.000424 0.026561 7.341921 8.289839 0.179447 0.146815 6.494955 -0.133270 7.240969 -0.000001 443 C 1.026378 9.648741 5.516593 0.237192 19.170082 0.28679692E+03 0.61199408E+04 6.568486 5.899149 0.031228 2.090897 0.998686 23.173863 64.961696 0.630809 0.455025 -1.033500 0.008428 0.043838 0.073734 0.086195 0.001402 0.048657 -0.011671 0.014186 0.255745 -0.056882 -0.046257 0.103139 6.876976 7.279735 0.267885 1.075303 5.706067 -1.095630 7.645125 -0.000001 444 C 8.363412 9.966599 3.868444 -0.172622 24.153157 0.41301319E+03 0.96120695E+04 7.294795 6.781027 0.114911 2.029366 0.999414 28.897803 83.387635 0.630369 0.417502 -1.060649 0.076623 0.017827 0.075021 0.108706 0.021188 -0.007065 -0.024585 0.012804 0.032914 -0.034140 -0.001913 0.036053 7.401412 7.659200 0.332120 0.824106 7.137188 -0.006884 7.407848 -0.000007 445 C 0.699192 10.771838 3.454052 -0.181624 24.259486 0.42131966E+03 0.98080928E+04 7.220030 6.791944 0.185177 2.048832 0.999501 28.779763 81.792511 0.640805 0.410589 -1.070105 -0.012414 -0.054071 0.098659 0.113188 0.000724 0.019051 -0.005010 0.052872 0.032108 -0.032557 -0.003172 0.035730 7.258719 7.059872 0.463028 0.159615 7.283204 -0.755829 7.433082 -0.000009 446 C 1.727363 10.588187 4.645429 -0.254741 24.855567 0.42796339E+03 0.10001646E+05 7.309866 6.800093 0.269634 2.090061 0.997493 28.768708 81.916390 0.646825 0.405186 -1.073672 -0.077451 -0.019498 -0.036121 0.087656 0.001949 0.029813 -0.004553 0.034617 0.048959 -0.027498 -0.015330 0.042828 7.450766 7.929603 1.301297 0.115191 7.756782 -0.785229 6.665912 -0.000004 447 C 4.065174 18.230894 13.813852 -0.243533 23.401940 0.39339366E+03 0.90493281E+04 7.070418 6.531628 0.076406 2.035881 0.996255 28.498447 81.892687 0.654742 0.406674 -1.067098 0.020506 0.081224 -0.041750 0.093600 -0.012144 -0.007374 -0.008987 -0.015148 -0.043129 -0.022428 0.000362 0.022065 7.263242 8.010898 -0.658944 -0.844962 7.273789 0.107172 6.505040 -0.000001 448 C 6.229084 19.111476 13.058057 -0.265425 25.103371 0.43468597E+03 0.10192270E+05 7.340769 6.840309 0.298192 2.094053 0.997803 29.001699 82.553196 0.647148 0.403652 -1.075338 -0.077964 0.019020 -0.005501 0.080438 -0.024474 -0.006083 -0.008622 0.001103 -0.085617 -0.033282 -0.005511 0.038793 7.453522 8.542800 0.459870 -0.331811 7.132023 -0.153639 6.685744 -0.000005 449 C 3.778326 19.624758 13.465386 -0.160385 23.659970 0.39827488E+03 0.92057806E+04 7.244167 6.686199 0.042052 2.014063 0.998804 28.634311 82.947699 0.629537 0.420927 -1.056123 0.088862 -0.065227 -0.008905 0.110591 0.010181 -0.008878 -0.023272 -0.025147 -0.051445 -0.028754 -0.007592 0.036346 7.383921 7.811018 -0.707764 -0.323402 7.405855 0.146128 6.934891 -0.000006 450 C 5.064660 20.182774 12.796708 -0.180772 24.019997 0.41424033E+03 0.95872687E+04 7.116055 6.687543 0.233410 2.062554 0.999640 28.582080 80.574864 0.653659 0.404867 -1.075575 -0.007360 -0.101484 0.054004 0.115194 -0.024497 0.000624 -0.007643 0.019125 -0.092779 -0.032852 -0.009231 0.042082 7.157425 7.071747 -0.032856 -0.384883 7.587631 -0.574084 6.812898 -0.000010 451 C 5.415152 17.945999 13.404169 0.239163 18.660027 0.27759315E+03 0.58664513E+04 6.380751 5.743583 0.153752 2.137696 0.998903 22.742151 63.127221 0.650356 0.445644 -1.040487 0.035346 -0.027621 0.071114 0.084080 -0.053748 0.030469 -0.052223 -0.066943 -0.071546 -0.053206 -0.050651 0.103857 6.668745 7.404233 -1.018155 -0.360897 7.677774 -0.617044 4.924228 -0.000000 452 C 8.533728 13.936286 18.242666 -0.250538 24.000766 0.41320952E+03 0.96126694E+04 7.192239 6.706121 0.076291 2.031285 0.996363 28.839479 83.057795 0.645102 0.408135 -1.067250 0.027696 -0.026262 0.081997 0.090445 -0.003211 -0.011472 -0.014935 0.020599 0.051769 -0.026137 -0.000424 0.026561 7.341918 8.289837 -0.179449 -0.146814 6.494956 -0.133269 7.240962 -0.000001 453 C 1.026378 13.896259 18.028407 0.237192 19.170084 0.28679714E+03 0.61199465E+04 6.568487 5.899151 0.031228 2.090897 0.998686 23.173863 64.961697 0.630809 0.455025 -1.033500 0.008428 -0.043838 -0.073734 0.086195 -0.001402 -0.048657 -0.011671 0.014186 0.255745 -0.056882 -0.046257 0.103139 6.876976 7.279735 -0.267886 -1.075302 5.706066 -1.095628 7.645126 -0.000001 454 C 8.363412 13.578402 19.676557 -0.172622 24.153159 0.41301333E+03 0.96120735E+04 7.294796 6.781028 0.114911 2.029366 0.999414 28.897803 83.387635 0.630369 0.417502 -1.060649 0.076623 -0.017827 -0.075021 0.108706 -0.021188 0.007065 -0.024585 0.012804 0.032914 -0.034140 -0.001913 0.036053 7.401412 7.659200 -0.332122 -0.824103 7.137194 -0.006879 7.407843 -0.000007 455 C 0.699192 12.773163 20.090948 -0.181624 24.259477 0.42131935E+03 0.98080840E+04 7.220028 6.791941 0.185177 2.048832 0.999501 28.779763 81.792514 0.640805 0.410589 -1.070105 -0.012414 0.054071 -0.098659 0.113188 -0.000724 -0.019050 -0.005010 0.052872 0.032108 -0.032557 -0.003172 0.035730 7.258718 7.059874 -0.463030 -0.159618 7.283199 -0.755827 7.433081 -0.000009 456 C 1.727363 12.956813 18.899572 -0.254741 24.855566 0.42796342E+03 0.10001647E+05 7.309866 6.800093 0.269634 2.090061 0.997493 28.768708 81.916391 0.646825 0.405186 -1.073672 -0.077451 0.019498 0.036121 0.087656 -0.001949 -0.029813 -0.004553 0.034617 0.048959 -0.027498 -0.015330 0.042828 7.450765 7.929605 -1.301295 -0.115196 7.756777 -0.785226 6.665913 -0.000003 457 N 1.577664 2.102569 4.953868 -0.540886 22.995661 0.38146883E+03 0.86264836E+04 6.817125 6.298246 -0.691199 1.863800 0.991174 26.984954 74.565317 0.694576 0.389952 -1.088518 -0.050334 -0.037214 0.086727 0.106958 0.005734 -0.035580 -0.024424 0.009114 0.121460 -0.037578 -0.026889 0.064466 7.032273 6.942597 0.681242 -1.086253 6.357159 -0.470762 7.797062 0.000002 458 N 6.000502 4.899715 2.340373 -0.550039 23.406959 0.38585232E+03 0.87523587E+04 6.910196 6.336526 -0.711790 1.855302 0.991249 27.125577 75.118806 0.691974 0.390223 -1.088107 -0.031652 0.101900 -0.018405 0.108278 -0.034147 -0.003071 -0.022574 -0.059113 -0.068188 -0.042845 -0.018192 0.061037 7.170956 6.771380 -1.028533 0.463307 8.635399 -0.065081 6.106087 0.000003 459 N 1.577664 21.442431 18.591132 -0.540886 22.995646 0.38146858E+03 0.86264766E+04 6.817122 6.298244 -0.691199 1.863800 0.991174 26.984954 74.565317 0.694576 0.389952 -1.088518 -0.050334 0.037214 -0.086727 0.106958 -0.005734 0.035580 -0.024424 0.009114 0.121460 -0.037578 -0.026889 0.064466 7.032269 6.942595 -0.681242 1.086250 6.357158 -0.470764 7.797055 0.000002 460 N 6.000502 18.645286 21.204627 -0.550039 23.406949 0.38585225E+03 0.87523568E+04 6.910195 6.336526 -0.711790 1.855302 0.991249 27.125577 75.118806 0.691974 0.390223 -1.088106 -0.031652 -0.101900 0.018405 0.108278 0.034147 0.003071 -0.022574 -0.059113 -0.068188 -0.042845 -0.018192 0.061037 7.170954 6.771379 1.028530 -0.463307 8.635391 -0.065081 6.106090 0.000003 461 N 1.577664 18.591132 2.102569 -0.540886 22.995658 0.38146877E+03 0.86264817E+04 6.817124 6.298246 -0.691199 1.863800 0.991174 26.984955 74.565318 0.694576 0.389952 -1.088518 -0.050334 -0.086727 -0.037214 0.106958 0.035580 0.005734 0.024424 -0.056173 -0.074400 -0.037578 -0.026889 0.064466 7.032272 6.942597 1.086253 0.681242 7.797059 0.470763 6.357160 0.000003 462 N 6.000502 21.204627 4.899715 -0.550039 23.406961 0.38585237E+03 0.87523599E+04 6.910196 6.336526 -0.711790 1.855302 0.991249 27.125578 75.118807 0.691974 0.390223 -1.088107 -0.031652 0.018405 0.101900 0.108278 0.003071 -0.034147 0.022574 0.004538 0.122763 -0.042845 -0.018192 0.061037 7.170956 6.771380 -0.463308 -1.028532 6.106088 0.065082 8.635399 0.000003 463 N 1.577664 4.953868 21.442431 -0.540886 22.995651 0.38146868E+03 0.86264794E+04 6.817122 6.298245 -0.691199 1.863800 0.991174 26.984954 74.565315 0.694576 0.389952 -1.088518 -0.050334 0.086727 0.037214 0.106958 -0.035580 -0.005734 0.024424 -0.056173 -0.074400 -0.037578 -0.026889 0.064466 7.032270 6.942596 -1.086251 -0.681242 7.797058 0.470763 6.357157 0.000002 464 N 6.000502 2.340373 18.645286 -0.550039 23.406951 0.38585228E+03 0.87523576E+04 6.910195 6.336526 -0.711790 1.855302 0.991249 27.125578 75.118807 0.691974 0.390223 -1.088107 -0.031652 -0.018405 -0.101900 0.108278 -0.003071 0.034147 0.022574 0.004538 0.122763 -0.042845 -0.018192 0.061037 7.170953 6.771379 0.463307 1.028531 6.106090 0.065080 8.635392 0.000003 465 N 6.059664 13.875069 6.818632 -0.540886 22.995655 0.38146873E+03 0.86264806E+04 6.817123 6.298245 -0.691199 1.863800 0.991174 26.984954 74.565317 0.694576 0.389952 -1.088518 -0.050334 -0.037214 -0.086727 0.106958 0.005734 0.035580 0.024424 0.009114 0.121460 -0.037578 -0.026889 0.064466 7.032272 6.942597 0.681241 1.086252 6.357159 0.470763 7.797059 0.000003 466 N 1.518502 16.672214 9.432127 -0.550039 23.406938 0.38585202E+03 0.87523504E+04 6.910192 6.336524 -0.711790 1.855302 0.991249 27.125577 75.118805 0.691974 0.390223 -1.088106 -0.031652 0.101900 0.018405 0.108278 -0.034147 0.003071 0.022574 -0.059113 -0.068188 -0.042845 -0.018192 0.061037 7.170951 6.771377 -1.028527 -0.463307 8.635388 0.065079 6.106088 0.000003 467 N 6.059664 9.669932 16.726368 -0.540886 22.995652 0.38146854E+03 0.86264756E+04 6.817122 6.298244 -0.691199 1.863800 0.991174 26.984954 74.565316 0.694576 0.389952 -1.088518 -0.050334 0.037214 0.086727 0.106958 -0.005734 -0.035580 0.024424 0.009114 0.121460 -0.037578 -0.026889 0.064466 7.032271 6.942596 -0.681239 -1.086254 6.357155 0.470764 7.797062 0.000002 468 N 1.518502 6.872785 14.112873 -0.550039 23.406957 0.38585222E+03 0.87523559E+04 6.910196 6.336525 -0.711790 1.855302 0.991249 27.125577 75.118805 0.691974 0.390223 -1.088107 -0.031652 -0.101900 -0.018405 0.108278 0.034147 -0.003071 0.022574 -0.059113 -0.068188 -0.042845 -0.018192 0.061037 7.170955 6.771380 1.028535 0.463308 8.635401 0.065081 6.106085 0.000003 469 N 6.059664 6.818632 9.669932 -0.540886 22.995651 0.38146854E+03 0.86264753E+04 6.817122 6.298243 -0.691199 1.863800 0.991174 26.984954 74.565315 0.694576 0.389952 -1.088518 -0.050334 -0.086727 0.037214 0.106958 0.035580 -0.005734 -0.024424 -0.056173 -0.074400 -0.037578 -0.026889 0.064466 7.032271 6.942597 1.086254 -0.681240 7.797059 -0.470763 6.357155 0.000002 470 N 1.518502 9.432127 6.872785 -0.550039 23.406959 0.38585226E+03 0.87523570E+04 6.910196 6.336525 -0.711790 1.855302 0.991249 27.125578 75.118807 0.691974 0.390223 -1.088107 -0.031652 0.018405 -0.101900 0.108278 0.003071 0.034147 -0.022574 0.004538 0.122763 -0.042845 -0.018192 0.061037 7.170956 6.771380 -0.463308 1.028535 6.106086 -0.065081 8.635401 0.000003 471 N 6.059664 16.726368 13.875069 -0.540886 22.995657 0.38146875E+03 0.86264811E+04 6.817124 6.298245 -0.691199 1.863800 0.991174 26.984954 74.565316 0.694576 0.389952 -1.088518 -0.050334 0.086727 -0.037214 0.106958 -0.035580 0.005734 -0.024424 -0.056173 -0.074400 -0.037578 -0.026889 0.064466 7.032272 6.942596 -1.086252 0.681241 7.797061 -0.470763 6.357159 0.000003 472 N 1.518502 14.112873 16.672214 -0.550039 23.406940 0.38585206E+03 0.87523514E+04 6.910192 6.336524 -0.711790 1.855302 0.991249 27.125578 75.118806 0.691974 0.390223 -1.088107 -0.031652 -0.018405 0.101900 0.108278 -0.003071 -0.034147 -0.022574 0.004538 0.122763 -0.042845 -0.018192 0.061037 7.170951 6.771377 0.463307 -1.028528 6.106087 -0.065078 8.635388 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000014 The total net atomic charge of the unit cell is -0.000012 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= 11034 The rms potential error without charges in kcal/mol is= 1.38815 The rms potential error with partial charges in kcal/mol is= 0.57945 The RRMSE value at monopole order= 0.41743 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.58140 The RRMSE value at monopole order with cloud penetration is= 0.41883 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36226 The RRMSE value at dipole order= 0.26096 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35789 The RRMSE value at dipole order with cloud penetration= 0.25782 ****************************************************** 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.