344 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.720000 0.000000 0.000000 }, { 0.000000 17.081000 0.000000 }, { 0.000000 0.000000 18.432000 }] Cd 12.989266 16.935812 9.568051 0.838573 Cd 4.629266 8.685689 8.863949 0.838573 Cd 4.629266 16.935812 18.079949 0.838573 Cd 12.989266 8.685689 0.352051 0.838573 Cd 12.090734 0.145189 0.352051 0.838573 Cd 3.730734 8.395312 18.079949 0.838573 Cd 3.730734 0.145189 8.863949 0.838573 Cd 12.090734 8.395312 9.568051 0.838573 H 9.990200 16.042475 11.309875 0.125509 H 8.002192 0.380906 11.409408 0.129975 H 10.714176 2.102671 9.083290 0.110934 H 6.475656 1.936985 10.196582 0.115486 H 5.196576 3.827852 9.859277 0.113104 H 8.535560 6.005680 9.392947 0.125309 H 9.814640 4.138726 9.780019 0.124296 H 11.531784 0.787434 6.602342 0.120260 H 11.489984 16.558321 4.521370 0.143685 H 13.608408 14.609379 7.256678 0.113700 H 12.939608 12.633108 6.108365 0.130598 H 13.235552 10.877181 4.611686 0.111248 H 12.984752 13.401753 1.524326 0.111100 H 12.780768 15.190133 2.978611 0.130764 H 1.630200 9.579025 7.122125 0.125509 H 16.362192 8.159594 7.022592 0.129975 H 2.354176 6.437829 9.348710 0.110934 H 14.835656 6.603515 8.235418 0.115486 H 13.556576 4.712648 8.572723 0.113104 H 0.175560 2.534820 9.039053 0.125309 H 1.454640 4.401774 8.651981 0.124296 H 3.171784 7.753066 11.829658 0.120260 H 3.129984 9.063179 13.910630 0.143685 H 5.248408 11.012121 11.175322 0.113700 H 4.579608 12.988392 12.323635 0.130598 H 4.875552 14.744319 13.820314 0.111248 H 4.624752 12.219747 16.907674 0.111100 H 4.420768 10.431367 15.453389 0.130764 H 1.630200 16.042475 16.338125 0.125509 H 16.362192 0.380906 16.238592 0.129974 H 2.354176 2.102671 0.132710 0.110934 H 14.835656 1.936985 17.451418 0.115486 H 13.556576 3.827852 17.788723 0.113104 H 0.175560 6.005680 18.255053 0.125309 H 1.454640 4.138726 17.867981 0.124296 H 3.171784 0.787434 2.613658 0.120260 H 3.129984 16.558321 4.694630 0.143685 H 5.248408 14.609379 1.959322 0.113700 H 4.579608 12.633108 3.107635 0.130598 H 4.875552 10.877181 4.604314 0.111248 H 4.624752 13.401753 7.691674 0.111100 H 4.420768 15.190133 6.237389 0.130764 H 9.990200 9.579025 2.093875 0.125509 H 8.002192 8.159594 2.193408 0.129974 H 10.714176 6.437829 18.299290 0.110934 H 6.475656 6.603515 0.980582 0.115486 H 5.196576 4.712648 0.643277 0.113104 H 8.535560 2.534820 0.176947 0.125309 H 9.814640 4.401774 0.564019 0.124296 H 11.531784 7.753066 15.818342 0.120260 H 11.489984 9.063179 13.737370 0.143685 H 13.608408 11.012121 16.472678 0.113700 H 12.939608 12.988392 15.324365 0.130598 H 13.235552 14.744319 13.827686 0.111248 H 12.984752 12.219747 10.740326 0.111100 H 12.780768 10.431367 12.194611 0.130764 H 15.089800 1.038525 2.093875 0.125509 H 0.357808 16.700094 2.193408 0.129975 H 14.365824 14.978329 18.299290 0.110935 H 1.884344 15.144015 0.980582 0.115486 H 3.163424 13.253148 0.643277 0.113104 H 16.544440 11.075320 0.176947 0.125309 H 15.265360 12.942274 0.564019 0.124296 H 13.548216 16.293566 15.818342 0.120260 H 13.590016 0.522679 13.737370 0.143685 H 11.471592 2.471621 16.472678 0.113700 H 12.140392 4.447892 15.324365 0.130598 H 11.844448 6.203819 13.827686 0.111248 H 12.095248 3.679247 10.740326 0.111100 H 12.299232 1.890867 12.194611 0.130764 H 6.729800 7.501975 16.338125 0.125509 H 8.717808 8.921406 16.238592 0.129975 H 6.005824 10.643171 0.132710 0.110935 H 10.244344 10.477485 17.451418 0.115486 H 11.523424 12.368352 17.788723 0.113103 H 8.184440 14.546180 18.255053 0.125309 H 6.905360 12.679226 17.867981 0.124296 H 5.188216 9.327934 2.613658 0.120260 H 5.230016 8.017821 4.694630 0.143685 H 3.111592 6.068879 1.959322 0.113700 H 3.780392 4.092608 3.107635 0.130598 H 3.484448 2.336681 4.604314 0.111248 H 3.735248 4.861253 7.691674 0.111100 H 3.939232 6.649633 6.237389 0.130764 H 6.729800 1.038525 7.122125 0.125509 H 8.717808 16.700094 7.022592 0.129975 H 6.005824 14.978329 9.348710 0.110935 H 10.244344 15.144015 8.235418 0.115486 H 11.523424 13.253148 8.572723 0.113103 H 8.184440 11.075320 9.039053 0.125309 H 6.905360 12.942274 8.651981 0.124296 H 5.188216 16.293566 11.829658 0.120260 H 5.230016 0.522679 13.910630 0.143685 H 3.111592 2.471621 11.175322 0.113700 H 3.780392 4.447892 12.323635 0.130598 H 3.484448 6.203819 13.820314 0.111248 H 3.735248 3.679247 16.907674 0.111100 H 3.939232 1.890867 15.453389 0.130764 H 15.089800 7.501975 11.309875 0.125509 H 0.357808 8.921406 11.409408 0.129975 H 14.365824 10.643171 9.083290 0.110935 H 1.884344 10.477485 10.196582 0.115486 H 3.163424 12.368352 9.859277 0.113104 H 16.544440 14.546180 9.392947 0.125309 H 15.265360 12.679226 9.780019 0.124296 H 13.548216 9.327934 6.602342 0.120260 H 13.590016 8.017821 4.521370 0.143685 H 11.471592 6.068879 7.256678 0.113700 H 12.140392 4.092608 6.108365 0.130598 H 11.844448 2.336681 4.611686 0.111248 H 12.095248 4.861253 1.524326 0.111100 H 12.299232 6.649633 2.978611 0.130764 C 9.888208 16.857239 10.874880 -0.038356 C 8.788032 0.556841 10.944922 -0.115398 C 10.297848 1.501420 9.658368 0.094250 C 8.259680 2.837154 9.984614 0.169844 C 6.888640 2.753457 10.030694 -0.189812 C 6.124536 3.887636 9.831629 -0.092512 C 6.728128 5.117468 9.590170 -0.019103 C 8.122576 5.190916 9.560678 -0.073111 C 8.888352 4.075527 9.774490 -0.189657 C 5.892128 6.328511 9.370829 0.567531 C 11.948112 -0.032454 6.469632 -0.058225 C 11.916344 16.326020 5.315789 -0.104985 C 13.090088 15.258457 6.838272 0.102287 C 12.844304 14.086701 4.657766 0.175229 C 12.968032 12.785129 5.192294 -0.190464 C 13.130216 11.741479 4.287283 -0.087104 C 13.141920 11.951576 2.930688 -0.025076 C 12.993112 13.254856 2.442240 -0.083443 C 12.859352 14.324127 3.306701 -0.179032 C 13.255616 10.778111 1.998029 0.562270 C 1.528208 8.764261 7.557120 -0.038356 C 0.428032 7.983659 7.487078 -0.115398 C 1.937848 7.039080 8.773632 0.094250 C 16.619680 5.703346 8.447386 0.169844 C 15.248640 5.787043 8.401306 -0.189812 C 14.484536 4.652864 8.600371 -0.092512 C 15.088128 3.423032 8.841830 -0.019103 C 16.482576 3.349584 8.871322 -0.073111 C 0.528352 4.464973 8.657510 -0.189657 C 14.252128 2.211990 9.061171 0.567531 C 3.588112 8.572954 11.962368 -0.058225 C 3.556344 9.295480 13.116211 -0.104986 C 4.730088 10.363043 11.593728 0.102287 C 4.484304 11.534799 13.774234 0.175229 C 4.608032 12.836371 13.239706 -0.190464 C 4.770216 13.880021 14.144717 -0.087104 C 4.781920 13.669924 15.501312 -0.025076 C 4.633112 12.366644 15.989760 -0.083443 C 4.499352 11.297373 15.125299 -0.179032 C 4.895616 14.843389 16.433971 0.562270 C 1.528208 16.857239 16.773120 -0.038356 C 0.428032 0.556841 16.703078 -0.115398 C 1.937848 1.501420 17.989632 0.094250 C 16.619680 2.837154 17.663386 0.169844 C 15.248640 2.753457 17.617306 -0.189812 C 14.484536 3.887636 17.816371 -0.092512 C 15.088128 5.117468 18.057830 -0.019103 C 16.482576 5.190916 18.087322 -0.073111 C 0.528352 4.075527 17.873510 -0.189657 C 14.252128 6.328511 18.277171 0.567531 C 3.588112 -0.032454 2.746368 -0.058225 C 3.556344 16.326020 3.900211 -0.104985 C 4.730088 15.258457 2.377728 0.102287 C 4.484304 14.086701 4.558234 0.175229 C 4.608032 12.785129 4.023706 -0.190464 C 4.770216 11.741479 4.928717 -0.087104 C 4.781920 11.951576 6.285312 -0.025076 C 4.633112 13.254856 6.773760 -0.083443 C 4.499352 14.324127 5.909299 -0.179032 C 4.895616 10.778111 7.217971 0.562270 C 9.888208 8.764261 1.658880 -0.038356 C 8.788032 7.983659 1.728922 -0.115398 C 10.297848 7.039080 0.442368 0.094250 C 8.259680 5.703346 0.768614 0.169844 C 6.888640 5.787043 0.814694 -0.189813 C 6.124536 4.652864 0.615629 -0.092512 C 6.728128 3.423032 0.374170 -0.019103 C 8.122576 3.349584 0.344678 -0.073111 C 8.888352 4.464973 0.558490 -0.189657 C 5.892128 2.211990 0.154829 0.567531 C 11.948112 8.572954 15.685632 -0.058225 C 11.916344 9.295480 14.531789 -0.104985 C 13.090088 10.363043 16.054272 0.102287 C 12.844304 11.534799 13.873766 0.175229 C 12.968032 12.836371 14.408294 -0.190464 C 13.130216 13.880021 13.503283 -0.087104 C 13.141920 13.669924 12.146688 -0.025076 C 12.993112 12.366644 11.658240 -0.083443 C 12.859352 11.297373 12.522701 -0.179032 C 13.255616 14.843389 11.214029 0.562270 C 15.191792 0.223761 1.658880 -0.038356 C 16.291968 16.524159 1.728922 -0.115399 C 14.782152 15.579580 0.442368 0.094250 C 0.100320 14.243846 0.768614 0.169844 C 1.471360 14.327543 0.814694 -0.189813 C 2.235464 13.193364 0.615629 -0.092512 C 1.631872 11.963532 0.374170 -0.019103 C 0.237424 11.890084 0.344678 -0.073112 C 16.191648 13.005473 0.558490 -0.189658 C 2.467872 10.752489 0.154829 0.567531 C 13.131888 0.032454 15.685632 -0.058225 C 13.163656 0.754980 14.531789 -0.104986 C 11.989912 1.822543 16.054272 0.102287 C 12.235696 2.994299 13.873766 0.175229 C 12.111968 4.295872 14.408294 -0.190464 C 11.949784 5.339521 13.503283 -0.087104 C 11.938080 5.129424 12.146688 -0.025076 C 12.086888 3.826144 11.658240 -0.083443 C 12.220648 2.756873 12.522701 -0.179032 C 11.824384 6.302889 11.214029 0.562270 C 6.831792 8.316739 16.773120 -0.038356 C 7.931968 9.097341 16.703078 -0.115399 C 6.422152 10.041920 17.989632 0.094250 C 8.460320 11.377654 17.663386 0.169844 C 9.831360 11.293957 17.617306 -0.189813 C 10.595464 12.428136 17.816371 -0.092512 C 9.991872 13.657968 18.057830 -0.019103 C 8.597424 13.731416 18.087322 -0.073112 C 7.831648 12.616027 17.873510 -0.189658 C 10.827872 14.869011 18.277171 0.567531 C 4.771888 8.508046 2.746368 -0.058225 C 4.803656 7.785520 3.900211 -0.104986 C 3.629912 6.717957 2.377728 0.102287 C 3.875696 5.546201 4.558234 0.175229 C 3.751968 4.244629 4.023706 -0.190464 C 3.589784 3.200979 4.928717 -0.087104 C 3.578080 3.411076 6.285312 -0.025076 C 3.726888 4.714356 6.773760 -0.083443 C 3.860648 5.783627 5.909299 -0.179032 C 3.464384 2.237611 7.217971 0.562270 C 6.831792 0.223761 7.557120 -0.038356 C 7.931968 16.524159 7.487078 -0.115399 C 6.422152 15.579580 8.773632 0.094250 C 8.460320 14.243846 8.447386 0.169844 C 9.831360 14.327543 8.401306 -0.189813 C 10.595464 13.193364 8.600371 -0.092512 C 9.991872 11.963532 8.841830 -0.019103 C 8.597424 11.890084 8.871322 -0.073112 C 7.831648 13.005473 8.657510 -0.189658 C 10.827872 10.752489 9.061171 0.567531 C 4.771888 0.032454 11.962368 -0.058225 C 4.803656 0.754980 13.116211 -0.104986 C 3.629912 1.822543 11.593728 0.102287 C 3.875696 2.994299 13.774234 0.175229 C 3.751968 4.295872 13.239706 -0.190464 C 3.589784 5.339521 14.144717 -0.087104 C 3.578080 5.129424 15.501312 -0.025076 C 3.726888 3.826144 15.989760 -0.083443 C 3.860648 2.756873 15.125299 -0.179032 C 3.464384 6.302889 16.433971 0.562270 C 15.191792 8.316739 10.874880 -0.038356 C 16.291968 9.097341 10.944922 -0.115399 C 14.782152 10.041920 9.658368 0.094250 C 0.100320 11.377654 9.984614 0.169844 C 1.471360 11.293957 10.030694 -0.189813 C 2.235464 12.428136 9.831629 -0.092512 C 1.631872 13.657968 9.590170 -0.019103 C 0.237424 13.731416 9.560678 -0.073112 C 16.191648 12.616027 9.774490 -0.189658 C 2.467872 14.869011 9.370829 0.567531 C 13.131888 8.508046 6.469632 -0.058225 C 13.163656 7.785520 5.315789 -0.104986 C 11.989912 6.717957 6.838272 0.102287 C 12.235696 5.546201 4.657766 0.175229 C 12.111968 4.244629 5.192294 -0.190464 C 11.949784 3.200979 4.287283 -0.087104 C 11.938080 3.411076 2.930688 -0.025076 C 12.086888 4.714356 2.442240 -0.083443 C 12.220648 5.783627 3.306701 -0.179032 C 11.824384 2.237611 1.998029 0.562270 N 10.846264 0.363825 10.062029 -0.282122 N 9.072272 1.684187 10.172621 0.025862 N 12.697168 16.370430 7.409664 -0.267871 N 12.647008 15.176469 5.564621 0.023666 N 2.486264 8.176675 8.369971 -0.282122 N 0.712272 6.856313 8.259379 0.025862 N 4.337168 9.251070 11.022336 -0.267871 N 4.287008 10.445032 12.867379 0.023666 N 2.486264 0.363825 17.585971 -0.282122 N 0.712272 1.684187 17.475379 0.025862 N 4.337168 16.370430 1.806336 -0.267871 N 4.287008 15.176469 3.651379 0.023666 N 10.846264 8.176675 0.846029 -0.282122 N 9.072272 6.856313 0.956621 0.025862 N 12.697168 9.251070 16.625664 -0.267871 N 12.647008 10.445032 14.780621 0.023666 N 14.233736 16.717175 0.846029 -0.282122 N 16.007728 15.396813 0.956621 0.025862 N 12.382832 0.710570 16.625664 -0.267871 N 12.432992 1.904532 14.780621 0.023666 N 5.873736 8.904325 17.585971 -0.282122 N 7.647728 10.224687 17.475379 0.025862 N 4.022832 7.829930 1.806336 -0.267871 N 4.072992 6.635969 3.651379 0.023666 N 5.873736 16.717175 8.369971 -0.282122 N 7.647728 15.396813 8.259379 0.025862 N 4.022832 0.710570 11.022336 -0.267871 N 4.072992 1.904532 12.867379 0.023666 N 14.233736 8.904325 10.062029 -0.282122 N 16.007728 10.224687 10.172621 0.025862 N 12.382832 7.829930 7.409664 -0.267871 N 12.432992 6.635969 5.564621 0.023666 O 6.432184 7.377284 8.910029 -0.552613 O 4.664880 6.285808 9.625190 -0.589356 O 13.354264 11.008705 0.750182 -0.570973 O 13.208800 9.623435 2.464358 -0.556262 O 14.792184 1.163216 9.521971 -0.552613 O 13.024880 2.254692 8.806810 -0.589356 O 4.994264 14.612796 17.681818 -0.570973 O 4.848800 15.998065 15.967642 -0.556262 O 14.792184 7.377284 0.305971 -0.552613 O 13.024880 6.285808 18.022810 -0.589356 O 4.994264 11.008705 8.465818 -0.570974 O 4.848800 9.623435 6.751642 -0.556262 O 6.432184 1.163216 18.126029 -0.552613 O 4.664880 2.254692 0.409190 -0.589356 O 13.354264 14.612796 9.966182 -0.570973 O 13.208800 15.998065 11.680358 -0.556262 O 1.927816 9.703716 18.126029 -0.552613 O 3.695120 10.795192 0.409190 -0.589356 O 11.725736 6.072296 9.966182 -0.570973 O 11.871200 7.457565 11.680358 -0.556262 O 10.287816 15.917784 0.305971 -0.552613 O 12.055120 14.826308 18.022810 -0.589356 O 3.365736 2.468205 8.465818 -0.570973 O 3.511200 1.082935 6.751642 -0.556262 O 10.287816 9.703716 9.521971 -0.552613 O 12.055120 10.795192 8.806810 -0.589356 O 3.365736 6.072296 17.681818 -0.570973 O 3.511200 7.457565 15.967642 -0.556262 O 1.927816 15.917784 8.910029 -0.552613 O 3.695120 14.826308 9.625190 -0.589356 O 11.725736 2.468205 0.750182 -0.570973 O 11.871200 1.082935 2.464358 -0.556262 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 12.989266 16.935812 9.568051 0.838573 178.834835 0.45609238E+04 0.17512220E+06 23.710193 20.637898 1.136229 2.049905 0.998297 79.460099 212.591165 0.455521 0.350195 -1.224604 0.080128 0.003978 0.052266 0.095750 -0.003351 0.006701 -0.025402 -0.070958 -0.130671 -0.050497 -0.013099 0.063597 27.193622 24.286844 3.831725 -1.450055 30.656440 -2.350646 26.637583 0.000001 2 Cd 4.629266 8.685689 8.863949 0.838573 178.834834 0.45609243E+04 0.17512222E+06 23.710193 20.637899 1.136229 2.049905 0.998297 79.460100 212.591172 0.455521 0.350195 -1.224604 0.080128 -0.003978 -0.052266 0.095750 0.003351 -0.006701 -0.025402 -0.070958 -0.130671 -0.050497 -0.013099 0.063597 27.193620 24.286832 -3.831712 1.450050 30.656433 -2.350647 26.637596 0.000001 3 Cd 4.629266 16.935812 18.079949 0.838573 178.834845 0.45609241E+04 0.17512221E+06 23.710193 20.637899 1.136229 2.049905 0.998297 79.460101 212.591174 0.455521 0.350195 -1.224604 0.080128 0.003978 -0.052266 0.095750 -0.003351 -0.006701 0.025402 -0.070958 -0.130671 -0.050497 -0.013099 0.063597 27.193623 24.286845 3.831726 1.450055 30.656441 2.350646 26.637584 0.000001 4 Cd 12.989266 8.685689 0.352051 0.838573 178.834833 0.45609243E+04 0.17512222E+06 23.710193 20.637900 1.136229 2.049905 0.998297 79.460099 212.591169 0.455521 0.350195 -1.224604 0.080128 -0.003978 0.052266 0.095750 0.003351 0.006701 0.025402 -0.070958 -0.130671 -0.050497 -0.013099 0.063597 27.193621 24.286833 -3.831713 -1.450050 30.656433 2.350647 26.637596 0.000001 5 Cd 12.090734 0.145189 0.352051 0.838573 178.834843 0.45609245E+04 0.17512223E+06 23.710194 20.637900 1.136229 2.049905 0.998297 79.460101 212.591177 0.455521 0.350195 -1.224604 -0.080128 -0.003978 0.052266 0.095750 -0.003351 -0.006701 0.025402 -0.070958 -0.130671 -0.050497 -0.013099 0.063597 27.193622 24.286834 3.831713 1.450050 30.656433 2.350647 26.637598 0.000001 6 Cd 3.730734 8.395312 18.079949 0.838573 178.834831 0.45609239E+04 0.17512220E+06 23.710193 20.637898 1.136229 2.049905 0.998297 79.460099 212.591168 0.455521 0.350195 -1.224604 -0.080128 0.003978 -0.052266 0.095750 0.003351 0.006701 0.025402 -0.070958 -0.130671 -0.050497 -0.013099 0.063597 27.193621 24.286842 -3.831724 -1.450055 30.656439 2.350647 26.637583 0.000001 7 Cd 3.730734 0.145189 8.863949 0.838573 178.834845 0.45609245E+04 0.17512223E+06 23.710194 20.637900 1.136229 2.049905 0.998297 79.460101 212.591178 0.455521 0.350195 -1.224604 -0.080128 -0.003978 -0.052266 0.095750 -0.003351 0.006701 -0.025402 -0.070958 -0.130671 -0.050497 -0.013099 0.063597 27.193622 24.286835 3.831714 -1.450050 30.656435 -2.350648 26.637598 0.000001 8 Cd 12.090734 8.395312 9.568051 0.838573 178.834838 0.45609240E+04 0.17512221E+06 23.710193 20.637899 1.136229 2.049905 0.998297 79.460100 212.591172 0.455521 0.350195 -1.224604 -0.080128 0.003978 0.052266 0.095750 0.003351 -0.006701 -0.025402 -0.070958 -0.130671 -0.050497 -0.013099 0.063597 27.193623 24.286842 -3.831724 1.450055 30.656441 -2.350647 26.637585 0.000001 9 H 9.990200 16.042475 11.309875 0.125509 1.124526 0.80415733E+01 0.78222844E+02 1.734786 1.624780 -0.769680 2.528838 0.999735 3.187278 8.582524 0.511486 1.231061 -0.723388 0.003761 -0.042011 0.024594 0.048826 -0.002630 -0.013789 -0.018277 -0.002445 -0.028663 -0.027210 0.006840 0.020370 1.771747 1.470421 -0.195790 0.111209 2.249799 -0.394978 1.595022 -0.000000 10 H 8.002192 0.380906 11.409408 0.129975 1.095767 0.78533194E+01 0.76411940E+02 1.721192 1.615422 -1.053435 2.386271 0.997911 3.399583 9.342358 0.505182 1.246091 -0.716747 -0.032046 -0.016737 0.024729 0.043801 -0.001443 -0.011148 -0.020337 -0.013139 -0.023910 -0.025625 0.001053 0.024572 1.753462 2.230732 0.117610 -0.430196 1.428985 -0.095074 1.600668 -0.000000 11 H 10.714176 2.102671 9.083290 0.110934 1.169690 0.84213954E+01 0.84242023E+02 1.868871 1.723642 -1.145084 2.334575 0.996470 3.687749 10.625752 0.462828 1.322944 -0.698899 0.029081 0.032434 -0.032899 0.054590 -0.002312 -0.008884 -0.014310 -0.009250 0.004339 -0.017400 -0.000518 0.017917 1.937174 2.027693 0.333653 -0.389842 1.946755 -0.286590 1.837073 -0.000000 12 H 6.475656 1.936985 10.196582 0.115486 0.978901 0.71733199E+01 0.69939629E+02 1.742891 1.652611 -1.442946 2.194928 0.991692 3.930739 11.721866 0.439998 1.427750 -0.675868 -0.018421 -0.025792 0.004837 0.032062 -0.001952 0.000750 -0.004347 0.000272 -0.035416 -0.012827 0.004310 0.008517 1.780281 1.762442 0.293664 -0.098179 2.165208 -0.121931 1.413194 0.000000 13 H 5.196576 3.827852 9.859277 0.113104 1.056335 0.76713358E+01 0.75702104E+02 1.798365 1.681606 -1.471395 2.178727 0.992680 3.924490 11.593479 0.449014 1.382321 -0.684584 -0.035599 -0.002862 -0.001257 0.035736 0.001862 -0.002692 -0.004237 0.011070 -0.028462 -0.011363 0.000207 0.011156 1.864041 2.480599 -0.016037 0.024935 1.600609 -0.044004 1.510915 0.000000 14 H 8.535560 6.005680 9.392947 0.125309 1.066383 0.76787004E+01 0.74600625E+02 1.724640 1.621598 -1.021948 2.406466 0.997708 3.410402 9.491849 0.490932 1.284192 -0.708448 0.019386 0.036255 -0.006862 0.041682 0.008001 -0.003329 -0.001926 -0.003602 -0.030994 -0.011098 -0.002801 0.013899 1.758403 1.772085 0.299479 -0.041366 2.148525 -0.162819 1.354598 0.000001 15 H 9.814640 4.138726 9.780019 0.124296 1.044069 0.72851975E+01 0.70569634E+02 1.752201 1.613618 -1.345392 2.245159 0.993668 3.701730 10.636345 0.471778 1.340268 -0.693800 0.034619 0.008845 -0.000168 0.035732 -0.002883 -0.002503 -0.002951 0.003902 -0.030012 -0.011165 0.002641 0.008524 1.839143 2.592102 0.044802 0.125057 1.568543 -0.002344 1.356784 0.000000 16 H 11.531784 0.787434 6.602342 0.120260 1.064163 0.73455520E+01 0.70574187E+02 1.725477 1.589728 -0.838356 2.490998 0.999329 3.351405 9.274669 0.494120 1.290187 -0.707652 -0.018554 0.043196 0.003511 0.047143 -0.018142 0.010375 0.001580 -0.017903 0.006836 -0.024849 0.004666 0.020183 1.790122 1.539649 -0.331443 -0.129465 2.288851 0.178333 1.541865 -0.000000 17 H 11.489984 16.558321 4.521370 0.143685 1.166042 0.83023490E+01 0.81975015E+02 1.807307 1.671637 -1.157839 2.349236 0.996861 3.382002 9.386146 0.491486 1.262160 -0.713903 -0.022378 0.018240 -0.037414 0.047257 -0.016562 0.013489 0.006413 -0.007205 0.013822 -0.026175 0.009562 0.016613 1.850872 1.552813 -0.145575 0.301358 1.639320 -0.267546 2.360484 0.000000 18 H 13.608408 14.609379 7.256678 0.113700 1.158801 0.82380849E+01 0.81445034E+02 1.825879 1.683451 -0.983639 2.419993 0.998304 3.457433 9.703404 0.480244 1.290049 -0.707726 0.030155 -0.033255 0.031765 0.054993 -0.014123 0.011651 -0.002004 -0.009915 0.004647 -0.019429 0.000633 0.018796 1.875255 1.782662 -0.396028 0.316191 1.948013 -0.305926 1.895088 0.000000 19 H 12.939608 12.633108 6.108365 0.130598 1.021917 0.71488628E+01 0.68447076E+02 1.692672 1.575382 -1.033211 2.399748 0.997467 3.435540 9.594657 0.491385 1.301866 -0.703717 -0.002709 -0.013278 0.035986 0.038452 -0.003533 0.001211 -0.001222 -0.020325 0.025973 -0.015129 0.005759 0.009370 1.750807 1.311202 -0.022936 -0.089882 1.533393 -0.056254 2.407825 0.000000 20 H 13.235552 10.877181 4.611686 0.111248 1.054034 0.73748596E+01 0.70928448E+02 1.698794 1.575723 -1.073235 2.368713 0.996672 3.528233 9.769978 0.504432 1.262517 -0.711477 0.005900 -0.034628 0.013802 0.037741 -0.009091 0.001216 -0.006496 -0.014335 0.015211 -0.014284 0.000512 0.013772 1.754577 1.279136 -0.106904 0.040067 2.352873 -0.313795 1.631723 -0.000000 21 H 12.984752 13.401753 1.524326 0.111100 1.002858 0.71629750E+01 0.69765503E+02 1.764612 1.645461 -1.435467 2.194271 0.992702 3.948516 11.742252 0.443655 1.417468 -0.677557 -0.003297 0.005845 -0.036585 0.037195 -0.000841 -0.001424 -0.000687 -0.007770 0.023827 -0.008085 -0.000030 0.008115 1.836871 1.491250 0.021728 0.029534 1.581710 -0.135258 2.437651 0.000000 22 H 12.780768 15.190133 2.978611 0.130764 0.935794 0.66596778E+01 0.63494114E+02 1.678712 1.584270 -1.140131 2.352834 0.995563 3.617848 10.536629 0.454558 1.413306 -0.680178 -0.003804 0.032093 -0.015247 0.035734 -0.002582 0.001363 0.000215 -0.020156 0.009851 -0.012168 0.003406 0.008762 1.718749 1.324334 -0.043821 -0.060342 2.160133 -0.254908 1.671780 -0.000000 23 H 1.630200 9.579025 7.122125 0.125509 1.124526 0.80415706E+01 0.78222802E+02 1.734785 1.624779 -0.769680 2.528839 0.999735 3.187278 8.582520 0.511487 1.231060 -0.723388 0.003761 0.042011 -0.024594 0.048826 0.002630 0.013789 -0.018277 -0.002445 -0.028663 -0.027210 0.006840 0.020370 1.771746 1.470420 0.195790 -0.111209 2.249797 -0.394978 1.595021 -0.000000 24 H 16.362192 8.159594 7.022592 0.129975 1.095767 0.78533161E+01 0.76411891E+02 1.721191 1.615421 -1.053435 2.386271 0.997911 3.399582 9.342351 0.505183 1.246090 -0.716748 -0.032046 0.016737 -0.024729 0.043801 0.001443 0.011148 -0.020337 -0.013139 -0.023910 -0.025625 0.001053 0.024572 1.753461 2.230731 -0.117610 0.430196 1.428984 -0.095074 1.600667 -0.000000 25 H 2.354176 6.437829 9.348710 0.110934 1.169690 0.84213949E+01 0.84242019E+02 1.868871 1.723642 -1.145085 2.334575 0.996470 3.687749 10.625753 0.462828 1.322944 -0.698899 0.029081 -0.032434 0.032899 0.054590 0.002312 0.008884 -0.014310 -0.009250 0.004339 -0.017400 -0.000518 0.017917 1.937174 2.027693 -0.333653 0.389842 1.946756 -0.286590 1.837073 -0.000000 26 H 14.835656 6.603515 8.235418 0.115486 0.978901 0.71733199E+01 0.69939629E+02 1.742891 1.652611 -1.442947 2.194928 0.991692 3.930739 11.721866 0.439998 1.427750 -0.675868 -0.018421 0.025792 -0.004837 0.032062 0.001951 -0.000750 -0.004347 0.000272 -0.035416 -0.012827 0.004310 0.008517 1.780281 1.762442 -0.293664 0.098179 2.165208 -0.121931 1.413194 0.000000 27 H 13.556576 4.712648 8.572723 0.113104 1.056335 0.76713349E+01 0.75702095E+02 1.798365 1.681606 -1.471395 2.178726 0.992680 3.924490 11.593480 0.449014 1.382321 -0.684584 -0.035599 0.002862 0.001257 0.035736 -0.001862 0.002692 -0.004237 0.011070 -0.028462 -0.011363 0.000207 0.011156 1.864041 2.480599 0.016036 -0.024935 1.600609 -0.044004 1.510915 0.000000 28 H 0.175560 2.534820 9.039053 0.125309 1.066383 0.76787045E+01 0.74600674E+02 1.724640 1.621599 -1.021948 2.406466 0.997708 3.410403 9.491852 0.490932 1.284192 -0.708448 0.019386 -0.036255 0.006862 0.041682 -0.008001 0.003329 -0.001926 -0.003602 -0.030994 -0.011098 -0.002801 0.013899 1.758403 1.772086 -0.299479 0.041366 2.148525 -0.162819 1.354598 0.000001 29 H 1.454640 4.401774 8.651981 0.124296 1.044069 0.72851983E+01 0.70569642E+02 1.752201 1.613618 -1.345392 2.245159 0.993668 3.701730 10.636344 0.471778 1.340267 -0.693800 0.034619 -0.008845 0.000168 0.035732 0.002883 0.002503 -0.002951 0.003902 -0.030012 -0.011165 0.002641 0.008524 1.839143 2.592102 -0.044802 -0.125057 1.568543 -0.002344 1.356784 0.000000 30 H 3.171784 7.753066 11.829658 0.120260 1.064163 0.73455551E+01 0.70574221E+02 1.725477 1.589728 -0.838356 2.490998 0.999329 3.351406 9.274671 0.494120 1.290186 -0.707652 -0.018554 -0.043196 -0.003511 0.047143 0.018142 -0.010375 0.001580 -0.017903 0.006837 -0.024849 0.004666 0.020183 1.790122 1.539649 0.331443 0.129465 2.288851 0.178333 1.541865 -0.000000 31 H 3.129984 9.063179 13.910630 0.143685 1.166041 0.83023460E+01 0.81974981E+02 1.807307 1.671637 -1.157839 2.349236 0.996861 3.382001 9.386144 0.491486 1.262160 -0.713903 -0.022378 -0.018240 0.037414 0.047257 0.016562 -0.013489 0.006413 -0.007205 0.013822 -0.026175 0.009562 0.016613 1.850872 1.552813 0.145575 -0.301357 1.639320 -0.267546 2.360484 0.000000 32 H 5.248408 11.012121 11.175322 0.113700 1.158801 0.82380821E+01 0.81445000E+02 1.825879 1.683451 -0.983639 2.419993 0.998304 3.457432 9.703401 0.480244 1.290049 -0.707726 0.030155 0.033255 -0.031765 0.054993 0.014123 -0.011651 -0.002004 -0.009915 0.004647 -0.019429 0.000633 0.018796 1.875254 1.782662 0.396027 -0.316191 1.948013 -0.305926 1.895088 0.000000 33 H 4.579608 12.988392 12.323635 0.130598 1.021917 0.71488633E+01 0.68447080E+02 1.692672 1.575382 -1.033211 2.399748 0.997467 3.435540 9.594656 0.491385 1.301866 -0.703717 -0.002709 0.013278 -0.035986 0.038452 0.003533 -0.001211 -0.001222 -0.020325 0.025973 -0.015129 0.005759 0.009370 1.750806 1.311202 0.022936 0.089882 1.533393 -0.056254 2.407825 0.000000 34 H 4.875552 14.744319 13.820314 0.111248 1.054034 0.73748585E+01 0.70928439E+02 1.698794 1.575723 -1.073235 2.368713 0.996672 3.528233 9.769980 0.504431 1.262517 -0.711477 0.005900 0.034628 -0.013802 0.037741 0.009091 -0.001216 -0.006496 -0.014335 0.015211 -0.014284 0.000512 0.013772 1.754578 1.279136 0.106904 -0.040067 2.352873 -0.313795 1.631724 -0.000000 35 H 4.624752 12.219747 16.907674 0.111100 1.002858 0.71629805E+01 0.69765567E+02 1.764613 1.645462 -1.435467 2.194271 0.992702 3.948517 11.742254 0.443655 1.417467 -0.677557 -0.003297 -0.005845 0.036585 0.037195 0.000841 0.001424 -0.000687 -0.007770 0.023827 -0.008085 -0.000030 0.008115 1.836871 1.491250 -0.021728 -0.029534 1.581711 -0.135259 2.437652 0.000000 36 H 4.420768 10.431367 15.453389 0.130764 0.935794 0.66596817E+01 0.63494157E+02 1.678712 1.584270 -1.140131 2.352834 0.995563 3.617849 10.536631 0.454559 1.413305 -0.680178 -0.003804 -0.032093 0.015247 0.035734 0.002582 -0.001363 0.000215 -0.020156 0.009851 -0.012168 0.003406 0.008762 1.718749 1.324334 0.043821 0.060342 2.160133 -0.254908 1.671780 -0.000000 37 H 1.630200 16.042475 16.338125 0.125509 1.124527 0.80415792E+01 0.78222919E+02 1.734787 1.624781 -0.769680 2.528839 0.999735 3.187279 8.582529 0.511486 1.231061 -0.723388 0.003761 -0.042011 -0.024594 0.048826 -0.002630 0.013789 0.018277 -0.002445 -0.028663 -0.027210 0.006840 0.020370 1.771748 1.470422 -0.195790 -0.111209 2.249801 0.394979 1.595023 -0.000000 38 H 16.362192 0.380906 16.238592 0.129974 1.095768 0.78533240E+01 0.76411999E+02 1.721193 1.615423 -1.053436 2.386270 0.997911 3.399584 9.342363 0.505182 1.246092 -0.716747 -0.032046 -0.016737 -0.024729 0.043801 -0.001443 0.011148 0.020337 -0.013139 -0.023910 -0.025625 0.001053 0.024572 1.753463 2.230734 0.117610 0.430197 1.428986 0.095074 1.600669 -0.000000 39 H 2.354176 2.102671 0.132710 0.110934 1.169690 0.84213949E+01 0.84242019E+02 1.868871 1.723642 -1.145085 2.334575 0.996470 3.687749 10.625753 0.462828 1.322944 -0.698899 0.029081 0.032434 0.032899 0.054590 -0.002312 0.008884 0.014310 -0.009250 0.004339 -0.017400 -0.000518 0.017917 1.937174 2.027694 0.333653 0.389842 1.946756 0.286590 1.837073 -0.000000 40 H 14.835656 1.936985 17.451418 0.115486 0.978901 0.71733199E+01 0.69939629E+02 1.742891 1.652611 -1.442947 2.194928 0.991692 3.930739 11.721866 0.439998 1.427750 -0.675868 -0.018421 -0.025792 -0.004837 0.032062 -0.001951 -0.000750 0.004347 0.000272 -0.035416 -0.012827 0.004310 0.008517 1.780281 1.762442 0.293664 0.098179 2.165208 0.121931 1.413194 0.000000 41 H 13.556576 3.827852 17.788723 0.113104 1.056335 0.76713358E+01 0.75702104E+02 1.798365 1.681606 -1.471395 2.178727 0.992680 3.924490 11.593479 0.449014 1.382321 -0.684584 -0.035599 -0.002862 0.001257 0.035736 0.001862 0.002692 0.004237 0.011070 -0.028462 -0.011363 0.000207 0.011156 1.864041 2.480599 -0.016037 -0.024935 1.600609 0.044004 1.510915 0.000000 42 H 0.175560 6.005680 18.255053 0.125309 1.066383 0.76787001E+01 0.74600624E+02 1.724640 1.621598 -1.021948 2.406466 0.997708 3.410402 9.491850 0.490932 1.284193 -0.708448 0.019386 0.036255 0.006862 0.041682 0.008001 0.003329 0.001926 -0.003602 -0.030994 -0.011098 -0.002801 0.013899 1.758403 1.772086 0.299479 0.041366 2.148525 0.162819 1.354598 0.000001 43 H 1.454640 4.138726 17.867981 0.124296 1.044069 0.72851975E+01 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9.814640 4.401774 0.564019 0.124296 1.044070 0.72852030E+01 0.70569694E+02 1.752201 1.613618 -1.345392 2.245159 0.993668 3.701731 10.636345 0.471779 1.340267 -0.693800 0.034619 -0.008845 -0.000168 0.035732 0.002883 -0.002503 0.002951 0.003902 -0.030012 -0.011165 0.002641 0.008524 1.839143 2.592102 -0.044802 0.125057 1.568543 0.002344 1.356784 0.000000 58 H 11.531784 7.753066 15.818342 0.120260 1.064163 0.73455520E+01 0.70574187E+02 1.725477 1.589728 -0.838356 2.490998 0.999329 3.351405 9.274669 0.494120 1.290187 -0.707652 -0.018554 -0.043196 0.003511 0.047143 0.018142 0.010375 -0.001580 -0.017903 0.006837 -0.024849 0.004666 0.020183 1.790122 1.539649 0.331443 -0.129465 2.288851 -0.178333 1.541865 -0.000000 59 H 11.489984 9.063179 13.737370 0.143685 1.166041 0.83023394E+01 0.81974894E+02 1.807306 1.671636 -1.157839 2.349236 0.996861 3.382000 9.386138 0.491486 1.262159 -0.713903 -0.022378 -0.018240 -0.037414 0.047257 0.016562 0.013489 -0.006413 -0.007205 0.013822 -0.026175 0.009562 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0.354063 -1.144107 -0.011412 -0.022711 0.023884 0.034879 0.005809 0.017538 -0.013238 -0.016853 -0.156209 -0.058414 0.021346 0.037069 9.008833 5.165683 0.718996 0.207627 13.814062 -1.130395 8.046755 0.000002 341 O 1.927816 15.917784 8.910029 -0.552613 29.915314 0.46420070E+03 0.10748681E+05 7.524267 6.568550 0.606526 2.237744 0.999005 27.293747 70.236614 0.758913 0.348550 -1.148310 0.025477 -0.009344 0.015457 0.031230 -0.014776 -0.013572 -0.027260 -0.104358 0.001598 -0.059884 -0.004394 0.064278 8.119258 7.237055 0.276201 0.201914 11.628289 -1.984024 5.492430 0.000004 342 O 3.695120 14.826308 9.625190 -0.589356 37.117250 0.56206108E+03 0.13617343E+05 8.809729 7.299748 0.701409 2.274608 0.996790 27.753104 72.446270 0.711105 0.355520 -1.145564 -0.025622 0.011785 -0.015932 0.032391 0.008964 -0.005125 0.045332 0.112867 0.031780 -0.084340 0.032393 0.051947 10.167233 15.204419 3.143870 0.026507 8.753654 0.149927 6.543626 0.000001 343 O 11.725736 2.468205 0.750182 -0.570973 35.828290 0.55415982E+03 0.13340927E+05 8.488932 7.191029 0.851619 2.332751 0.996432 27.217721 70.176167 0.727071 0.349928 -1.153351 -0.001287 -0.007463 0.021413 0.022713 -0.004035 -0.001649 -0.006767 0.084848 0.136055 -0.065713 0.019872 0.045840 9.456197 6.352520 -0.690454 -0.159401 7.966736 0.476266 14.049335 0.000001 344 O 11.871200 1.082935 2.464358 -0.556262 33.105608 0.49161372E+03 0.11544927E+05 8.121369 6.812977 0.678017 2.269789 0.997722 27.253578 70.569619 0.736644 0.354063 -1.144107 -0.011412 0.022711 -0.023884 0.034879 -0.005809 -0.017538 -0.013238 -0.016853 -0.156209 -0.058414 0.021346 0.037069 9.008834 5.165684 -0.718997 -0.207627 13.814063 -1.130395 8.046755 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000323 The total net atomic charge of the unit cell is 0.000017 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= 166704 The rms potential error without charges in kcal/mol is= 4.55411 The rms potential error with partial charges in kcal/mol is= 0.92459 The RRMSE value at monopole order= 0.20302 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.92747 The RRMSE value at monopole order with cloud penetration is= 0.20366 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.71603 The RRMSE value at dipole order= 0.15723 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.71496 The RRMSE value at dipole order with cloud penetration= 0.15699 ****************************************************** 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.