72 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.286000 0.000000 0.000000 }, { 0.000000 10.790000 0.000000 }, { 0.000000 0.000000 11.610000 }] Cd 4.656483 8.808956 8.232651 0.931393 Cd 1.013483 1.981044 9.182349 0.931394 Cd 6.272517 3.413956 3.377349 0.931394 Cd 2.629517 7.376044 2.427651 0.931394 H 0.477233 2.173106 6.486507 0.304992 H 6.822610 1.071447 7.042626 0.318974 H 0.654283 10.481406 5.983794 0.094939 H 2.792724 0.126243 4.993461 0.110763 H 1.722410 1.437228 4.715982 0.099978 H 2.800010 2.689947 6.464448 0.124640 H 3.866680 1.377883 6.748893 0.133380 H 4.120233 8.616894 10.928493 0.304992 H 3.179610 9.718553 10.372374 0.318974 H 4.297283 0.308594 11.431206 0.094939 H 6.435724 10.663757 0.811539 0.110763 H 5.365410 9.352772 1.089018 0.099978 H 6.443010 8.100053 10.950552 0.124640 H 0.223680 9.412117 10.666107 0.133380 H 3.165767 7.568106 5.123493 0.304992 H 4.106390 6.466447 4.567374 0.318974 H 2.988717 5.086406 5.626206 0.094939 H 0.850276 5.521243 6.616539 0.110763 H 1.920590 6.832228 6.894018 0.099978 H 0.842990 8.084947 5.145552 0.124640 H 7.062320 6.772883 4.861107 0.133379 H 6.808767 3.221894 0.681507 0.304992 H 0.463390 4.323553 1.237626 0.318974 H 6.631717 5.703594 0.178794 0.094939 H 4.493276 5.268757 10.798461 0.110763 H 5.563590 3.957772 10.520982 0.099978 H 4.485990 2.705053 0.659448 0.124640 H 3.419320 4.017117 0.943893 0.133380 C 1.315123 0.351754 6.463287 0.045703 C 2.078696 10.391849 7.544178 0.594734 C 2.280518 0.924703 5.443929 -0.189352 C 3.312216 1.889329 6.018624 -0.302922 C 4.279796 2.454725 5.001588 0.639608 C 4.958123 10.438246 10.951713 0.045703 C 5.721696 0.398151 9.870822 0.594734 C 5.923518 9.865297 0.361071 -0.189352 C 6.955216 8.900671 11.396376 -0.302922 C 0.636796 8.335275 0.803412 0.639607 C 2.327877 5.746754 5.146713 0.045703 C 1.564304 4.996849 4.065822 0.594734 C 1.362482 6.319703 6.166071 -0.189352 C 0.330784 7.284329 5.591376 -0.302922 C 6.649204 7.849725 6.608412 0.639607 C 5.970877 5.043246 0.658287 0.045703 C 5.207304 5.793151 1.739178 0.594734 C 5.005482 4.470297 11.248929 -0.189352 C 3.973784 3.505671 0.213624 -0.302922 C 3.006204 2.940275 10.806588 0.639608 N 0.428417 1.398384 7.035660 -0.623108 N 4.071417 9.391616 10.379340 -0.623108 N 3.214583 6.793384 4.574340 -0.623108 N 6.857583 3.996616 1.230660 -0.623108 O 2.030608 -0.020501 8.743491 -0.550439 O 2.787624 9.418591 7.134345 -0.570362 O 5.277250 3.107520 5.447412 -0.592037 O 4.117319 2.298270 3.770928 -0.570882 O 5.673608 0.020501 8.671509 -0.550439 O 6.430624 1.371409 10.280655 -0.570363 O 1.634250 7.682480 0.357588 -0.592037 O 0.474319 8.491730 2.034072 -0.570882 O 1.612392 5.374499 2.866509 -0.550439 O 0.855376 4.023591 4.475655 -0.570363 O 5.651750 8.502520 6.162588 -0.592038 O 6.811681 7.693270 7.839072 -0.570882 O 5.255392 5.415501 2.938491 -0.550439 O 4.498376 6.766409 1.329345 -0.570362 O 2.008750 2.287480 11.252412 -0.592037 O 3.168681 3.096730 9.575928 -0.570882 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 4.656483 8.808956 8.232651 0.931393 131.314052 0.36915484E+04 0.13476698E+06 19.516466 18.713915 0.973342 2.025674 0.998766 76.296044 200.615019 0.471606 0.355756 -1.216851 0.005846 0.027050 -0.083752 0.088205 0.058980 0.019800 -0.041407 -0.111033 -0.129730 -0.088750 -0.020142 0.108892 20.187018 21.895895 -2.803700 -0.801003 17.097321 4.715472 21.567837 0.000024 2 Cd 1.013483 1.981044 9.182349 0.931394 131.314025 0.36915474E+04 0.13476694E+06 19.516462 18.713912 0.973343 2.025674 0.998766 76.296038 200.614992 0.471606 0.355756 -1.216851 0.005846 -0.027050 0.083752 0.088205 -0.058980 -0.019800 -0.041408 -0.111034 -0.129730 -0.088750 -0.020142 0.108892 20.187014 21.895891 2.803700 0.801002 17.097317 4.715470 21.567835 0.000024 3 Cd 6.272517 3.413956 3.377349 0.931394 131.314084 0.36915495E+04 0.13476704E+06 19.516468 18.713917 0.973343 2.025674 0.998766 76.296054 200.615052 0.471606 0.355756 -1.216851 -0.005846 0.027050 0.083752 0.088206 -0.058980 0.019800 0.041407 -0.111034 -0.129729 -0.088750 -0.020142 0.108892 20.187021 21.895900 2.803702 -0.801003 17.097323 -4.715472 21.567840 0.000024 4 Cd 2.629517 7.376044 2.427651 0.931394 131.314054 0.36915485E+04 0.13476699E+06 19.516466 18.713915 0.973342 2.025674 0.998766 76.296043 200.615017 0.471606 0.355756 -1.216851 -0.005846 -0.027050 -0.083752 0.088205 0.058980 -0.019800 0.041407 -0.111033 -0.129730 -0.088750 -0.020142 0.108892 20.187018 21.895896 -2.803700 0.801003 17.097322 -4.715471 21.567836 0.000024 5 H 0.477233 2.173106 6.486507 0.304992 0.681848 0.47296514E+01 0.42107400E+02 1.459570 1.413793 -1.534032 2.245741 0.994981 3.114305 9.266708 0.434113 1.584797 -0.649805 0.003443 0.022794 -0.018043 0.029274 -0.004558 -0.007061 -0.004865 -0.006353 -0.029077 -0.014856 0.004374 0.010482 1.484106 1.350530 0.006384 -0.066320 1.722499 -0.320735 1.379289 0.000004 6 H 6.822610 1.071447 7.042626 0.318974 0.619205 0.41671993E+01 0.35955970E+02 1.378609 1.335274 -1.321862 2.360044 0.997784 2.915510 8.549621 0.442437 1.604455 -0.647591 -0.026770 -0.014070 -0.004518 0.030578 -0.000672 0.005059 0.005212 0.001167 -0.041227 -0.016110 0.007327 0.008783 1.402694 1.769649 0.132363 -0.151240 1.226126 -0.079763 1.212308 0.000003 7 H 0.654283 10.481406 5.983794 0.094939 1.246306 0.10166990E+02 0.10578087E+03 1.907332 1.854215 -0.924584 2.421196 0.995604 3.797401 10.878581 0.464229 1.268116 -0.711856 -0.038148 -0.022969 -0.025570 0.051348 0.001749 0.002559 0.005832 0.003969 0.001879 -0.006853 -0.000127 0.006980 1.934928 1.976872 0.429023 0.197682 2.156899 0.266987 1.671012 0.000005 8 H 2.792724 0.126243 4.993461 0.110763 1.345067 0.11394741E+02 0.12190369E+03 1.997842 1.957005 -1.197012 2.289655 0.995940 3.906180 11.323254 0.454238 1.260407 -0.713402 0.027788 -0.024801 -0.010880 0.038802 -0.004100 -0.004244 0.011585 0.005484 -0.028049 -0.016682 0.002564 0.014118 2.004718 1.848836 -0.285235 -0.217608 2.333939 0.282239 1.831379 0.000004 9 H 1.722410 1.437228 4.715982 0.099978 1.474065 0.12598165E+02 0.13827335E+03 2.115820 2.049616 -1.409965 2.182819 0.993265 4.142098 12.181786 0.446278 1.250458 -0.714458 -0.014678 0.023317 -0.021791 0.035128 0.004189 0.008920 -0.004204 0.009922 0.004238 -0.011860 -0.000020 0.011880 2.143386 2.040330 -0.267117 0.344774 2.115624 -0.468537 2.274203 0.000005 10 H 2.800010 2.689947 6.464448 0.124640 1.208504 0.10149698E+02 0.10678795E+03 1.937492 1.905980 -1.411410 2.197964 0.992357 4.081807 12.213101 0.433733 1.342192 -0.693727 -0.017758 0.019503 0.007882 0.027528 -0.002488 -0.003148 0.010194 -0.007296 -0.028172 -0.014261 0.000279 0.013981 1.947557 1.877853 -0.296258 -0.191115 2.208673 0.156217 1.756144 0.000004 11 H 3.866680 1.377883 6.748893 0.133380 1.125891 0.90283477E+01 0.92508702E+02 1.870447 1.815265 -1.279208 2.258288 0.993263 3.976301 11.848917 0.436746 1.368684 -0.688415 0.017042 -0.021151 0.016731 0.031902 -0.003010 0.006074 -0.002794 0.003257 -0.005344 -0.006147 -0.002446 0.008592 1.902973 1.881222 -0.191082 0.332787 1.799097 -0.414352 2.028599 0.000002 12 H 4.120233 8.616894 10.928493 0.304992 0.681848 0.47296496E+01 0.42107379E+02 1.459570 1.413792 -1.534031 2.245741 0.994981 3.114304 9.266704 0.434114 1.584797 -0.649805 0.003443 -0.022794 0.018043 0.029274 0.004558 0.007061 -0.004865 -0.006353 -0.029077 -0.014856 0.004374 0.010482 1.484106 1.350530 -0.006384 0.066320 1.722499 -0.320734 1.379288 0.000004 13 H 3.179610 9.718553 10.372374 0.318974 0.619205 0.41672007E+01 0.35955982E+02 1.378609 1.335273 -1.321862 2.360044 0.997784 2.915510 8.549619 0.442438 1.604454 -0.647591 -0.026770 0.014070 0.004518 0.030578 0.000672 -0.005059 0.005212 0.001167 -0.041227 -0.016110 0.007327 0.008783 1.402694 1.769649 -0.132363 0.151240 1.226126 -0.079763 1.212308 0.000003 14 H 4.297283 0.308594 11.431206 0.094939 1.246306 0.10166997E+02 0.10578095E+03 1.907333 1.854215 -0.924583 2.421196 0.995604 3.797402 10.878584 0.464229 1.268115 -0.711856 -0.038148 0.022969 0.025570 0.051348 -0.001749 -0.002559 0.005832 0.003969 0.001879 -0.006853 -0.000127 0.006980 1.934928 1.976873 -0.429023 -0.197682 2.156900 0.266988 1.671012 0.000005 15 H 6.435724 10.663757 0.811539 0.110763 1.345068 0.11394746E+02 0.12190376E+03 1.997842 1.957005 -1.197012 2.289655 0.995940 3.906181 11.323256 0.454238 1.260406 -0.713402 0.027788 0.024801 0.010880 0.038802 0.004100 0.004244 0.011585 0.005484 -0.028049 -0.016682 0.002564 0.014118 2.004718 1.848836 0.285235 0.217608 2.333939 0.282239 1.831379 0.000004 16 H 5.365410 9.352772 1.089018 0.099978 1.474063 0.12598153E+02 0.13827318E+03 2.115819 2.049615 -1.409965 2.182819 0.993265 4.142096 12.181780 0.446278 1.250458 -0.714458 -0.014678 -0.023317 0.021791 0.035128 -0.004189 -0.008920 -0.004204 0.009922 0.004238 -0.011860 -0.000020 0.011880 2.143385 2.040329 0.267116 -0.344774 2.115624 -0.468536 2.274202 0.000005 17 H 6.443010 8.100053 10.950552 0.124640 1.208503 0.10149693E+02 0.10678788E+03 1.937491 1.905980 -1.411409 2.197964 0.992357 4.081806 12.213098 0.433733 1.342193 -0.693727 -0.017758 -0.019503 -0.007882 0.027528 0.002488 0.003148 0.010194 -0.007296 -0.028172 -0.014261 0.000279 0.013981 1.947556 1.877853 0.296258 0.191115 2.208673 0.156217 1.756143 0.000004 18 H 0.223680 9.412117 10.666107 0.133380 1.125891 0.90283433E+01 0.92508646E+02 1.870447 1.815265 -1.279207 2.258288 0.993263 3.976300 11.848913 0.436746 1.368684 -0.688415 0.017042 0.021151 -0.016731 0.031902 0.003010 -0.006074 -0.002794 0.003257 -0.005344 -0.006147 -0.002446 0.008592 1.902972 1.881221 0.191082 -0.332787 1.799097 -0.414352 2.028599 0.000002 19 H 3.165767 7.568106 5.123493 0.304992 0.681847 0.47296444E+01 0.42107326E+02 1.459569 1.413792 -1.534032 2.245741 0.994981 3.114303 9.266703 0.434113 1.584798 -0.649805 -0.003443 0.022794 0.018043 0.029274 0.004558 -0.007061 0.004865 -0.006353 -0.029077 -0.014856 0.004374 0.010482 1.484105 1.350530 -0.006384 -0.066320 1.722498 0.320734 1.379288 0.000004 20 H 4.106390 6.466447 4.567374 0.318974 0.619205 0.41671996E+01 0.35955971E+02 1.378609 1.335273 -1.321862 2.360044 0.997784 2.915510 8.549619 0.442438 1.604454 -0.647591 0.026770 -0.014070 0.004518 0.030578 0.000672 0.005059 -0.005212 0.001167 -0.041227 -0.016110 0.007327 0.008783 1.402694 1.769649 -0.132363 -0.151240 1.226125 0.079763 1.212308 0.000003 21 H 2.988717 5.086406 5.626206 0.094939 1.246306 0.10166992E+02 0.10578089E+03 1.907332 1.854214 -0.924582 2.421197 0.995604 3.797401 10.878579 0.464229 1.268115 -0.711856 0.038148 -0.022969 0.025570 0.051348 -0.001749 0.002559 -0.005832 0.003969 0.001879 -0.006853 -0.000127 0.006980 1.934928 1.976872 -0.429023 0.197682 2.156899 -0.266987 1.671012 0.000005 22 H 0.850276 5.521243 6.616539 0.110763 1.345067 0.11394741E+02 0.12190369E+03 1.997842 1.957005 -1.197011 2.289655 0.995940 3.906180 11.323252 0.454238 1.260406 -0.713402 -0.027788 -0.024801 0.010880 0.038802 0.004100 -0.004244 -0.011585 0.005484 -0.028049 -0.016682 0.002564 0.014118 2.004717 1.848835 0.285234 -0.217608 2.333938 -0.282239 1.831378 0.000004 23 H 1.920590 6.832228 6.894018 0.099978 1.474063 0.12598150E+02 0.13827313E+03 2.115819 2.049615 -1.409965 2.182819 0.993265 4.142095 12.181775 0.446279 1.250458 -0.714458 0.014678 0.023317 0.021791 0.035128 -0.004189 0.008920 0.004204 0.009922 0.004238 -0.011860 -0.000020 0.011880 2.143384 2.040328 0.267116 0.344774 2.115623 0.468536 2.274202 0.000005 24 H 0.842990 8.084947 5.145552 0.124640 1.208504 0.10149703E+02 0.10678801E+03 1.937492 1.905980 -1.411410 2.197964 0.992357 4.081808 12.213103 0.433733 1.342192 -0.693727 0.017758 0.019503 -0.007882 0.027528 0.002489 -0.003148 -0.010194 -0.007296 -0.028172 -0.014261 0.000279 0.013981 1.947557 1.877853 0.296258 -0.191115 2.208673 -0.156217 1.756144 0.000004 25 H 7.062320 6.772883 4.861107 0.133379 1.125892 0.90283524E+01 0.92508759E+02 1.870447 1.815266 -1.279207 2.258288 0.993263 3.976302 11.848919 0.436746 1.368684 -0.688415 -0.017042 -0.021151 -0.016731 0.031902 0.003010 0.006074 0.002794 0.003257 -0.005344 -0.006147 -0.002446 0.008592 1.902973 1.881222 0.191082 0.332787 1.799098 0.414353 2.028600 0.000002 26 H 6.808767 3.221894 0.681507 0.304992 0.681847 0.47296474E+01 0.42107359E+02 1.459570 1.413793 -1.534032 2.245741 0.994981 3.114304 9.266707 0.434113 1.584798 -0.649805 -0.003443 -0.022794 -0.018043 0.029274 -0.004558 0.007061 0.004865 -0.006353 -0.029077 -0.014856 0.004374 0.010482 1.484106 1.350530 0.006384 0.066320 1.722499 0.320735 1.379288 0.000004 27 H 0.463390 4.323553 1.237626 0.318974 0.619205 0.41671993E+01 0.35955970E+02 1.378609 1.335274 -1.321862 2.360044 0.997784 2.915510 8.549621 0.442437 1.604455 -0.647591 0.026770 0.014070 -0.004518 0.030578 -0.000672 -0.005059 -0.005212 0.001167 -0.041227 -0.016110 0.007327 0.008783 1.402694 1.769649 0.132363 0.151240 1.226126 0.079763 1.212308 0.000003 28 H 6.631717 5.703594 0.178794 0.094939 1.246306 0.10166991E+02 0.10578087E+03 1.907332 1.854214 -0.924582 2.421197 0.995604 3.797401 10.878578 0.464230 1.268115 -0.711856 0.038148 0.022969 -0.025570 0.051348 0.001749 -0.002559 -0.005832 0.003969 0.001879 -0.006853 -0.000127 0.006980 1.934927 1.976872 0.429023 -0.197682 2.156898 -0.266987 1.671012 0.000005 29 H 4.493276 5.268757 10.798461 0.110763 1.345065 0.11394717E+02 0.12190338E+03 1.997840 1.957003 -1.197010 2.289656 0.995940 3.906176 11.323239 0.454238 1.260407 -0.713402 -0.027788 0.024801 -0.010880 0.038803 -0.004100 0.004244 -0.011585 0.005484 -0.028049 -0.016683 0.002564 0.014118 2.004716 1.848834 -0.285234 0.217608 2.333936 -0.282238 1.831377 0.000004 30 H 5.563590 3.957772 10.520982 0.099978 1.474063 0.12598148E+02 0.13827310E+03 2.115819 2.049615 -1.409965 2.182820 0.993265 4.142095 12.181776 0.446278 1.250458 -0.714458 0.014678 -0.023317 -0.021791 0.035128 0.004189 -0.008920 0.004204 0.009922 0.004238 -0.011860 -0.000020 0.011880 2.143384 2.040328 -0.267116 -0.344774 2.115623 0.468536 2.274202 0.000005 31 H 4.485990 2.705053 0.659448 0.124640 1.208504 0.10149703E+02 0.10678801E+03 1.937492 1.905980 -1.411409 2.197964 0.992357 4.081808 12.213103 0.433733 1.342192 -0.693727 0.017758 -0.019503 0.007882 0.027528 -0.002488 0.003148 -0.010194 -0.007296 -0.028172 -0.014261 0.000279 0.013981 1.947557 1.877853 -0.296258 0.191115 2.208673 -0.156217 1.756144 0.000004 32 H 3.419320 4.017117 0.943893 0.133380 1.125891 0.90283467E+01 0.92508692E+02 1.870447 1.815265 -1.279207 2.258288 0.993263 3.976301 11.848918 0.436746 1.368684 -0.688415 -0.017042 0.021151 0.016731 0.031902 -0.003010 -0.006074 0.002794 0.003257 -0.005344 -0.006147 -0.002446 0.008592 1.902973 1.881222 -0.191082 -0.332787 1.799097 0.414352 2.028599 0.000002 33 C 1.315123 0.351754 6.463287 0.045703 25.952352 0.40125818E+03 0.92326969E+04 7.658590 6.662072 -0.057534 2.012041 0.998817 26.347527 74.572630 0.641764 0.414788 -1.066825 -0.044120 0.122805 0.002879 0.130522 -0.018415 -0.046598 0.045183 0.003440 -0.092459 -0.071000 -0.003057 0.074057 8.276713 8.837098 -0.315933 -0.720982 8.199455 -1.358175 7.793588 0.000007 34 C 2.078696 10.391849 7.544178 0.594734 20.732461 0.26135398E+03 0.54901887E+04 7.049597 5.832618 -0.073983 2.036877 0.999580 22.624335 64.493293 0.597336 0.488123 -1.007895 0.033551 -0.041939 0.047066 0.071412 0.075262 -0.031409 -0.015604 0.025014 -0.147041 -0.062625 -0.045572 0.108197 7.619444 6.129948 -2.497865 0.448391 7.744429 0.216017 8.983954 0.000011 35 C 2.280518 0.924703 5.443929 -0.189352 29.028569 0.48444571E+03 0.11768519E+05 8.283681 7.326012 -0.263132 1.889852 0.998828 30.909677 92.023910 0.606887 0.415452 -1.058772 0.033394 0.044966 0.076101 0.094491 0.026313 -0.014239 0.001747 0.038446 -0.060674 -0.030327 -0.014581 0.044907 8.862453 9.346193 1.938334 -1.335297 9.106767 -1.534924 8.134400 0.000008 36 C 3.312216 1.889329 6.018624 -0.302922 32.900103 0.53001017E+03 0.13106998E+05 8.899789 7.582447 -0.279539 1.896110 0.997382 31.369577 92.810307 0.608865 0.406786 -1.069323 -0.048941 -0.053975 -0.045618 0.085962 0.012768 0.017767 0.017597 0.013362 -0.070670 -0.034392 -0.001832 0.036224 9.816810 10.951812 2.829290 -1.950250 9.613330 -2.173334 8.885288 0.000009 37 C 4.279796 2.454725 5.001588 0.639608 21.027930 0.25126748E+03 0.52065952E+04 7.077643 5.657456 -0.037717 2.047537 0.999779 21.973606 61.436040 0.618801 0.477680 -1.017257 0.011772 0.009518 -0.014858 0.021212 -0.055085 0.017340 -0.011785 -0.077933 -0.185794 -0.067228 -0.033314 0.100541 7.856572 8.715556 2.897527 -1.643333 5.950937 -1.386441 8.903223 0.000009 38 C 4.958123 10.438246 10.951713 0.045703 25.952353 0.40125819E+03 0.92326970E+04 7.658590 6.662073 -0.057534 2.012041 0.998817 26.347528 74.572635 0.641764 0.414788 -1.066825 -0.044120 -0.122805 -0.002879 0.130522 0.018415 0.046598 0.045183 0.003440 -0.092459 -0.071000 -0.003057 0.074056 8.276714 8.837098 0.315933 0.720982 8.199455 -1.358175 7.793588 0.000007 39 C 5.721696 0.398151 9.870822 0.594734 20.732462 0.26135400E+03 0.54901892E+04 7.049597 5.832618 -0.073983 2.036876 0.999580 22.624337 64.493303 0.597336 0.488123 -1.007895 0.033551 0.041938 -0.047066 0.071412 -0.075262 0.031409 -0.015604 0.025014 -0.147041 -0.062625 -0.045572 0.108197 7.619444 6.129948 2.497865 -0.448391 7.744429 0.216017 8.983955 0.000011 40 C 5.923518 9.865297 0.361071 -0.189352 29.028576 0.48444585E+03 0.11768523E+05 8.283682 7.326012 -0.263132 1.889852 0.998828 30.909681 92.023921 0.606887 0.415452 -1.058772 0.033395 -0.044966 -0.076101 0.094491 -0.026313 0.014239 0.001747 0.038447 -0.060673 -0.030327 -0.014581 0.044907 8.862454 9.346194 -1.938335 1.335298 9.106768 -1.534924 8.134401 0.000008 41 C 6.955216 8.900671 11.396376 -0.302922 32.900099 0.53001009E+03 0.13106995E+05 8.899788 7.582447 -0.279538 1.896110 0.997382 31.369573 92.810291 0.608865 0.406786 -1.069323 -0.048941 0.053975 0.045618 0.085962 -0.012768 -0.017767 0.017597 0.013362 -0.070670 -0.034392 -0.001832 0.036224 9.816809 10.951811 -2.829290 1.950249 9.613330 -2.173334 8.885287 0.000008 42 C 0.636796 8.335275 0.803412 0.639607 21.027934 0.25126753E+03 0.52065965E+04 7.077643 5.657456 -0.037716 2.047537 0.999779 21.973608 61.436040 0.618801 0.477680 -1.017257 0.011772 -0.009518 0.014858 0.021212 0.055085 -0.017340 -0.011785 -0.077933 -0.185794 -0.067228 -0.033314 0.100541 7.856572 8.715556 -2.897527 1.643333 5.950937 -1.386441 8.903223 0.000009 43 C 2.327877 5.746754 5.146713 0.045703 25.952351 0.40125816E+03 0.92326961E+04 7.658590 6.662072 -0.057534 2.012041 0.998817 26.347526 74.572625 0.641764 0.414788 -1.066825 0.044120 0.122805 -0.002879 0.130522 0.018415 -0.046598 -0.045183 0.003440 -0.092459 -0.071000 -0.003057 0.074056 8.276713 8.837097 0.315933 -0.720982 8.199454 1.358175 7.793587 0.000006 44 C 1.564304 4.996849 4.065822 0.594734 20.732462 0.26135399E+03 0.54901891E+04 7.049597 5.832618 -0.073983 2.036876 0.999580 22.624337 64.493304 0.597336 0.488123 -1.007895 -0.033551 -0.041938 -0.047066 0.071412 -0.075262 -0.031409 0.015604 0.025014 -0.147041 -0.062625 -0.045572 0.108197 7.619444 6.129948 2.497865 0.448391 7.744430 -0.216017 8.983955 0.000011 45 C 1.362482 6.319703 6.166071 -0.189352 29.028565 0.48444563E+03 0.11768516E+05 8.283680 7.326011 -0.263132 1.889852 0.998828 30.909672 92.023886 0.606887 0.415452 -1.058772 -0.033394 0.044966 -0.076101 0.094491 -0.026313 -0.014239 -0.001747 0.038447 -0.060673 -0.030327 -0.014581 0.044907 8.862452 9.346192 -1.938334 -1.335297 9.106766 1.534924 8.134399 0.000008 46 C 0.330784 7.284329 5.591376 -0.302922 32.900104 0.53001018E+03 0.13106998E+05 8.899789 7.582447 -0.279538 1.896110 0.997382 31.369578 92.810310 0.608865 0.406786 -1.069323 0.048941 -0.053975 0.045618 0.085962 -0.012768 0.017767 -0.017597 0.013362 -0.070670 -0.034392 -0.001832 0.036224 9.816810 10.951812 -2.829290 -1.950250 9.613331 2.173335 8.885288 0.000008 47 C 6.649204 7.849725 6.608412 0.639607 21.027930 0.25126748E+03 0.52065953E+04 7.077643 5.657456 -0.037717 2.047537 0.999779 21.973606 61.436038 0.618801 0.477680 -1.017257 -0.011772 0.009518 0.014858 0.021212 0.055085 0.017340 0.011785 -0.077933 -0.185794 -0.067228 -0.033314 0.100541 7.856572 8.715556 -2.897527 -1.643333 5.950937 1.386441 8.903223 0.000009 48 C 5.970877 5.043246 0.658287 0.045703 25.952350 0.40125812E+03 0.92326951E+04 7.658590 6.662072 -0.057534 2.012041 0.998817 26.347525 74.572622 0.641764 0.414788 -1.066825 0.044120 -0.122805 0.002879 0.130522 -0.018415 0.046598 -0.045183 0.003440 -0.092459 -0.071000 -0.003057 0.074057 8.276713 8.837097 -0.315933 0.720981 8.199454 1.358175 7.793587 0.000007 49 C 5.207304 5.793151 1.739178 0.594734 20.732464 0.26135403E+03 0.54901899E+04 7.049597 5.832618 -0.073983 2.036877 0.999580 22.624337 64.493298 0.597336 0.488123 -1.007895 -0.033551 0.041938 0.047066 0.071412 0.075262 0.031409 0.015604 0.025014 -0.147041 -0.062625 -0.045572 0.108197 7.619444 6.129948 -2.497865 -0.448391 7.744429 -0.216017 8.983954 0.000011 50 C 5.005482 4.470297 11.248929 -0.189352 29.028568 0.48444571E+03 0.11768518E+05 8.283680 7.326011 -0.263132 1.889852 0.998828 30.909672 92.023884 0.606887 0.415452 -1.058772 -0.033394 -0.044966 0.076101 0.094491 0.026313 0.014239 -0.001747 0.038446 -0.060673 -0.030327 -0.014581 0.044907 8.862452 9.346192 1.938335 1.335297 9.106766 1.534924 8.134399 0.000008 51 C 3.973784 3.505671 0.213624 -0.302922 32.900112 0.53001034E+03 0.13107003E+05 8.899791 7.582449 -0.279538 1.896110 0.997382 31.369583 92.810331 0.608865 0.406786 -1.069323 0.048941 0.053975 -0.045618 0.085962 0.012768 -0.017767 -0.017597 0.013362 -0.070671 -0.034392 -0.001832 0.036224 9.816812 10.951815 2.829291 1.950250 9.613332 2.173335 8.885289 0.000008 52 C 3.006204 2.940275 10.806588 0.639608 21.027932 0.25126750E+03 0.52065957E+04 7.077643 5.657455 -0.037717 2.047537 0.999779 21.973606 61.436032 0.618802 0.477680 -1.017257 -0.011772 -0.009518 -0.014858 0.021212 -0.055085 -0.017340 0.011785 -0.077933 -0.185794 -0.067228 -0.033314 0.100541 7.856571 8.715555 2.897526 1.643333 5.950936 1.386441 8.903222 0.000009 53 N 0.428417 1.398384 7.035660 -0.623108 34.320468 0.63121908E+03 0.16083671E+05 8.777313 8.032696 -0.226658 1.917798 0.995801 32.129077 92.240022 0.627086 0.383331 -1.100385 0.064983 -0.101022 -0.056476 0.132732 -0.046776 -0.040387 -0.012327 -0.004615 -0.229355 -0.094947 0.007487 0.087459 9.205963 10.564906 -1.648440 -1.469657 8.838794 -0.528737 8.214190 0.000009 54 N 4.071417 9.391616 10.379340 -0.623108 34.320459 0.63121885E+03 0.16083664E+05 8.777312 8.032694 -0.226658 1.917798 0.995801 32.129071 92.239998 0.627086 0.383331 -1.100385 0.064983 0.101022 0.056476 0.132731 0.046776 0.040387 -0.012327 -0.004615 -0.229355 -0.094947 0.007487 0.087460 9.205962 10.564904 1.648440 1.469656 8.838793 -0.528737 8.214188 0.000009 55 N 3.214583 6.793384 4.574340 -0.623108 34.320466 0.63121904E+03 0.16083670E+05 8.777313 8.032695 -0.226658 1.917798 0.995801 32.129074 92.240009 0.627086 0.383331 -1.100385 -0.064983 -0.101022 0.056476 0.132732 0.046776 -0.040387 0.012327 -0.004614 -0.229355 -0.094947 0.007487 0.087459 9.205963 10.564905 1.648440 -1.469656 8.838794 0.528737 8.214189 0.000009 56 N 6.857583 3.996616 1.230660 -0.623108 34.320477 0.63121931E+03 0.16083679E+05 8.777315 8.032697 -0.226659 1.917797 0.995801 32.129082 92.240043 0.627086 0.383331 -1.100385 -0.064983 0.101022 -0.056476 0.132732 -0.046776 0.040387 0.012327 -0.004615 -0.229355 -0.094947 0.007487 0.087459 9.205965 10.564908 -1.648441 1.469657 8.838796 0.528737 8.214192 0.000009 57 O 2.030608 -0.020501 8.743491 -0.550439 32.834297 0.55731738E+03 0.13459921E+05 7.996722 7.257450 0.560276 2.250913 0.994356 26.943986 69.986800 0.715598 0.354403 -1.147651 0.002334 -0.012725 -0.007315 0.014862 0.034152 -0.013933 0.040571 -0.005483 0.092537 -0.065309 0.009664 0.055645 8.347593 6.528513 -1.093940 -0.100395 6.735535 1.567788 11.778732 0.000008 58 O 2.787624 9.418591 7.134345 -0.570362 36.589923 0.59216490E+03 0.14529417E+05 8.626417 7.489642 0.502869 2.216364 0.995245 27.642876 72.524852 0.702732 0.355231 -1.146240 -0.010709 0.021995 0.022154 0.033004 -0.011463 -0.026092 0.019609 0.024750 -0.220973 -0.081712 0.020575 0.061137 9.250245 9.446165 -3.621382 0.024092 11.636871 1.718127 6.667700 0.000011 59 O 5.277250 3.107520 5.447412 -0.592037 30.327858 0.48409843E+03 0.11282956E+05 7.495899 6.646963 0.956869 2.348937 0.999282 27.418954 69.881491 0.767843 0.342251 -1.158128 -0.012852 0.005655 -0.004803 0.014840 0.033072 0.014914 -0.010272 0.030308 -0.193541 -0.069158 0.000145 0.069013 7.932689 10.579311 2.768214 0.628437 6.879000 -0.310412 6.339756 0.000014 60 O 4.117319 2.298270 3.770928 -0.570882 29.818691 0.50085440E+03 0.11798106E+05 7.459101 6.837636 0.792257 2.294786 0.998467 27.595307 71.194776 0.742803 0.350051 -1.149191 -0.029339 0.011736 0.020083 0.037441 -0.036925 0.008214 -0.008477 -0.044531 0.122711 -0.063656 0.017191 0.046465 7.705380 6.102407 0.709929 -0.482894 5.576390 -0.460679 11.437344 0.000013 61 O 5.673608 0.020501 8.671509 -0.550439 32.834295 0.55731732E+03 0.13459919E+05 7.996722 7.257450 0.560275 2.250913 0.994356 26.943984 69.986795 0.715598 0.354403 -1.147651 0.002334 0.012725 0.007315 0.014862 -0.034152 0.013933 0.040571 -0.005483 0.092538 -0.065309 0.009664 0.055646 8.347593 6.528512 1.093940 0.100395 6.735535 1.567789 11.778732 0.000008 62 O 6.430624 1.371409 10.280655 -0.570363 36.589947 0.59216539E+03 0.14529432E+05 8.626421 7.489645 0.502869 2.216363 0.995245 27.642886 72.524890 0.702732 0.355231 -1.146240 -0.010709 -0.021995 -0.022154 0.033004 0.011463 0.026092 0.019609 0.024750 -0.220973 -0.081712 0.020575 0.061137 9.250250 9.446170 3.621384 -0.024092 11.636877 1.718128 6.667703 0.000011 63 O 1.634250 7.682480 0.357588 -0.592037 30.327848 0.48409823E+03 0.11282950E+05 7.495897 6.646962 0.956869 2.348938 0.999282 27.418951 69.881477 0.767844 0.342251 -1.158128 -0.012852 -0.005654 0.004803 0.014840 -0.033072 -0.014914 -0.010272 0.030308 -0.193540 -0.069158 0.000145 0.069013 7.932687 10.579308 -2.768213 -0.628437 6.878998 -0.310412 6.339755 0.000015 64 O 0.474319 8.491730 2.034072 -0.570882 29.818685 0.50085426E+03 0.11798102E+05 7.459101 6.837636 0.792257 2.294786 0.998467 27.595303 71.194764 0.742803 0.350051 -1.149191 -0.029339 -0.011736 -0.020083 0.037441 0.036925 -0.008214 -0.008477 -0.044531 0.122711 -0.063657 0.017191 0.046465 7.705380 6.102406 -0.709929 0.482894 5.576390 -0.460679 11.437343 0.000013 65 O 1.612392 5.374499 2.866509 -0.550439 32.834302 0.55731750E+03 0.13459924E+05 7.996723 7.257451 0.560276 2.250913 0.994356 26.943988 69.986808 0.715598 0.354403 -1.147651 -0.002334 -0.012725 0.007315 0.014862 -0.034152 -0.013932 -0.040571 -0.005483 0.092538 -0.065309 0.009664 0.055646 8.347594 6.528513 1.093940 -0.100395 6.735537 -1.567789 11.778733 0.000008 66 O 0.855376 4.023591 4.475655 -0.570363 36.589946 0.59216535E+03 0.14529431E+05 8.626420 7.489645 0.502868 2.216363 0.995245 27.642885 72.524886 0.702732 0.355231 -1.146240 0.010709 0.021995 -0.022154 0.033004 0.011463 -0.026092 -0.019609 0.024750 -0.220973 -0.081712 0.020575 0.061137 9.250250 9.446170 3.621384 0.024092 11.636877 -1.718128 6.667703 0.000011 67 O 5.651750 8.502520 6.162588 -0.592038 30.327862 0.48409850E+03 0.11282958E+05 7.495899 6.646964 0.956869 2.348937 0.999282 27.418956 69.881497 0.767843 0.342251 -1.158128 0.012852 0.005654 0.004803 0.014840 -0.033072 0.014914 0.010272 0.030308 -0.193541 -0.069158 0.000145 0.069013 7.932690 10.579312 -2.768215 0.628437 6.879000 0.310412 6.339757 0.000015 68 O 6.811681 7.693270 7.839072 -0.570882 29.818680 0.50085415E+03 0.11798099E+05 7.459099 6.837634 0.792257 2.294786 0.998467 27.595303 71.194759 0.742803 0.350051 -1.149192 0.029339 0.011736 -0.020083 0.037441 0.036925 0.008214 0.008477 -0.044531 0.122711 -0.063657 0.017191 0.046465 7.705378 6.102405 -0.709928 -0.482893 5.576389 0.460679 11.437341 0.000013 69 O 5.255392 5.415501 2.938491 -0.550439 32.834293 0.55731730E+03 0.13459918E+05 7.996721 7.257450 0.560275 2.250913 0.994356 26.943984 69.986793 0.715598 0.354403 -1.147651 -0.002334 0.012725 -0.007315 0.014862 0.034152 0.013933 -0.040571 -0.005483 0.092538 -0.065309 0.009664 0.055646 8.347593 6.528512 -1.093939 0.100395 6.735535 -1.567788 11.778730 0.000008 70 O 4.498376 6.766409 1.329345 -0.570362 36.589929 0.59216500E+03 0.14529420E+05 8.626417 7.489642 0.502869 2.216364 0.995245 27.642879 72.524861 0.702732 0.355231 -1.146240 0.010709 -0.021995 0.022154 0.033004 -0.011463 0.026092 -0.019609 0.024750 -0.220972 -0.081712 0.020575 0.061137 9.250246 9.446166 -3.621383 -0.024092 11.636872 -1.718127 6.667700 0.000011 71 O 2.008750 2.287480 11.252412 -0.592037 30.327862 0.48409852E+03 0.11282958E+05 7.495899 6.646964 0.956869 2.348938 0.999282 27.418956 69.881497 0.767843 0.342251 -1.158128 0.012852 -0.005655 -0.004803 0.014840 0.033072 -0.014914 0.010272 0.030308 -0.193541 -0.069158 0.000145 0.069013 7.932690 10.579312 2.768215 -0.628437 6.879000 0.310412 6.339757 0.000015 72 O 3.168681 3.096730 9.575928 -0.570882 29.818663 0.50085378E+03 0.11798088E+05 7.459096 6.837632 0.792258 2.294786 0.998467 27.595295 71.194729 0.742803 0.350051 -1.149192 0.029339 -0.011736 0.020083 0.037441 -0.036925 -0.008214 0.008477 -0.044532 0.122710 -0.063657 0.017192 0.046465 7.705375 6.102402 0.709928 0.482893 5.576386 0.460679 11.437337 0.000013 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000607 The total net atomic charge of the unit cell is 0.000005 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= 1568 The rms potential error without charges in kcal/mol is= 4.69387 The rms potential error with partial charges in kcal/mol is= 0.82515 The RRMSE value at monopole order= 0.17579 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.81316 The RRMSE value at monopole order with cloud penetration is= 0.17324 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41339 The RRMSE value at dipole order= 0.08807 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39756 The RRMSE value at dipole order with cloud penetration= 0.08470 ****************************************************** 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.