84 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.437000 0.000000 0.000000 }, { 0.000000 11.278000 0.000000 }, { 0.000000 0.000000 15.164000 }] Mn 3.981100 3.227200 3.345027 1.029944 Mn 3.455900 8.866200 11.818973 1.029945 Mn 0.262600 3.227200 4.236973 1.029945 Mn 7.174400 8.866200 10.927027 1.029944 H 5.997197 0.337212 7.592615 0.118060 H 2.681782 9.266005 7.524377 0.132132 H 3.676109 0.203004 4.277764 0.133729 H 0.226829 8.918642 5.032932 0.139019 H 0.497535 9.802838 6.338552 0.123630 H 1.239748 8.397599 6.158100 0.116740 H 1.439803 5.976212 7.571385 0.118061 H 4.755218 3.627005 7.639623 0.132132 H 3.760891 5.842004 10.886236 0.133729 H 7.210172 3.279642 10.131068 0.139019 H 6.939465 4.163838 8.825448 0.123630 H 6.197252 2.758599 9.005900 0.116740 H 2.278697 0.337212 -0.010615 0.118061 H 6.400282 9.266005 0.057623 0.132132 H 7.394609 0.203004 3.304236 0.133729 H 3.945329 8.918642 2.549068 0.139019 H 4.216035 9.802838 1.243448 0.123630 H 4.958248 8.397599 1.423900 0.116740 H 5.158303 5.976212 0.010615 0.118061 H 1.036718 3.627005 15.106377 0.132132 H 0.042391 5.842004 11.859764 0.133729 H 3.491671 3.279642 12.614932 0.139019 H 3.220965 4.163838 13.920552 0.123630 H 2.478752 2.758599 13.740100 0.116740 C 5.810528 1.476629 5.183358 0.599613 C 4.731419 9.791108 9.114474 0.639124 C 4.939655 0.445368 5.854214 -0.005696 C 5.231186 0.004624 7.139211 -0.166013 C 4.400473 10.352527 7.763968 -0.003059 C 3.269305 9.874002 7.093113 -0.243270 C 3.009754 10.289709 5.797804 0.266450 C 3.850135 11.208189 5.171834 -0.201747 C 0.901364 9.189314 5.690594 -0.231879 C 1.626472 7.115629 9.980642 0.599613 C 2.705581 4.152108 6.049526 0.639124 C 2.497345 6.084368 9.309786 -0.005696 C 2.205814 5.643624 8.024789 -0.166013 C 3.036527 4.713527 7.400032 -0.003059 C 4.167695 4.235002 8.070887 -0.243270 C 4.427246 4.650709 9.366196 0.266450 C 3.586865 5.569189 9.992166 -0.201747 C 6.535636 3.550314 9.473406 -0.231879 C 2.092028 1.476629 2.398642 0.599613 C 1.012919 9.791108 13.631526 0.639124 C 1.221155 0.445368 1.727786 -0.005696 C 1.512686 0.004624 0.442789 -0.166013 C 0.681973 10.352527 14.982032 -0.003059 C 6.987805 9.874002 0.488887 -0.243270 C 6.728254 10.289709 1.784196 0.266450 C 0.131635 11.208189 2.410166 -0.201747 C 4.619864 9.189314 1.891406 -0.231879 C 5.344972 7.115629 12.765358 0.599613 C 6.424081 4.152108 1.532474 0.639124 C 6.215845 6.084368 13.436214 -0.005696 C 5.924314 5.643624 14.721211 -0.166013 C 6.755027 4.713527 0.181968 -0.003059 C 0.449195 4.235002 14.675113 -0.243270 C 0.708746 4.650709 13.379804 0.266450 C 7.305365 5.569189 12.753834 -0.201747 C 2.817136 3.550314 13.272594 -0.231879 O 5.490811 1.898651 4.031956 -0.594474 O 6.844866 1.864479 5.752615 -0.520757 O 5.931826 9.818288 9.473709 -0.576714 O 3.776137 9.305478 9.775473 -0.588292 O 1.957493 9.831371 5.037481 -0.166541 O 1.946189 7.537651 11.132044 -0.594474 O 0.592134 7.503479 9.411385 -0.520756 O 1.505174 4.179288 5.690291 -0.576714 O 3.660863 3.666478 5.388527 -0.588292 O 5.479507 4.192371 10.126519 -0.166542 O 1.772311 1.898651 3.550044 -0.594474 O 3.126366 1.864479 1.829385 -0.520757 O 2.213326 9.818288 13.272291 -0.576713 O 0.057637 9.305478 12.970527 -0.588293 O 5.675993 9.831371 2.544519 -0.166542 O 5.664689 7.537651 11.613956 -0.594474 O 4.310634 7.503479 13.334615 -0.520757 O 5.223674 4.179288 1.891709 -0.576713 O 7.379363 3.666478 2.193473 -0.588293 O 1.761007 4.192371 12.619481 -0.166542 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 Mn 3.981100 3.227200 3.345027 1.029944 150.903136 0.37378597E+04 0.14091293E+06 22.378358 19.442655 0.093328 1.821173 0.999984 54.073316 158.845926 0.428409 0.379245 -1.163312 0.024735 -0.003351 -0.027538 0.037167 -0.067863 0.020036 -0.029251 -0.147543 0.014741 -0.103327 -0.005918 0.109245 25.289480 29.107262 3.901817 -2.584956 19.556038 -0.730881 27.205138 4.757767 2 Mn 3.455900 8.866200 11.818973 1.029945 150.903144 0.37378598E+04 0.14091293E+06 22.378359 19.442655 0.093328 1.821173 0.999984 54.073318 158.845933 0.428409 0.379245 -1.163312 -0.024735 -0.003351 0.027538 0.037167 0.067863 0.020037 0.029251 -0.147543 0.014743 -0.103327 -0.005918 0.109244 25.289481 29.107264 -3.901817 -2.584956 19.556039 0.730880 27.205139 4.757767 3 Mn 0.262600 3.227200 4.236973 1.029945 150.903019 0.37378558E+04 0.14091274E+06 22.378347 19.442645 0.093329 1.821173 0.999984 54.073292 158.845829 0.428409 0.379245 -1.163312 0.024735 -0.003351 0.027538 0.037167 -0.067863 -0.020036 0.029252 -0.147543 0.014743 -0.103327 -0.005918 0.109244 25.289467 29.107244 3.901814 2.584956 19.556028 0.730880 27.205129 4.757767 4 Mn 7.174400 8.866200 10.927027 1.029944 150.903138 0.37378595E+04 0.14091292E+06 22.378358 19.442655 0.093328 1.821173 0.999984 54.073316 158.845925 0.428409 0.379245 -1.163312 -0.024735 -0.003351 -0.027538 0.037167 0.067863 -0.020036 -0.029252 -0.147543 0.014742 -0.103327 -0.005918 0.109245 25.289480 29.107264 -3.901818 2.584958 19.556038 -0.730881 27.205140 4.757767 5 H 5.997197 0.337212 7.592615 0.118060 1.281685 0.10056494E+02 0.10424373E+03 1.913925 1.826451 -1.469011 2.177172 0.992774 3.788352 10.797978 0.475009 1.243944 -0.715989 0.033009 0.012067 0.018578 0.039754 0.009239 0.009892 0.000272 0.016126 0.006228 -0.014417 -0.002571 0.016988 1.929654 2.100358 0.270677 0.285634 1.815766 0.067003 1.872838 -0.000265 6 H 2.681782 9.266005 7.524377 0.132132 1.067513 0.79408699E+01 0.78675012E+02 1.782393 1.688681 -1.408987 2.215541 0.992811 3.806345 11.097228 0.459070 1.346662 -0.692280 -0.020471 -0.021311 0.019038 0.035152 0.007363 -0.000475 -0.008066 0.003342 0.000403 -0.011279 0.000453 0.010826 1.820801 1.848857 0.414289 -0.131696 1.835996 -0.359399 1.777550 -0.000260 7 H 3.676109 0.203004 4.277764 0.133729 0.958128 0.69670919E+01 0.67592869E+02 1.738569 1.644147 -1.410816 2.221216 0.991753 3.872709 11.608355 0.433906 1.454993 -0.671114 -0.007020 0.009476 -0.034927 0.036864 0.003133 0.006665 -0.002154 0.002912 0.043352 -0.011901 -0.004604 0.016505 1.788616 1.576067 -0.018410 0.180974 1.554300 -0.287908 2.235480 -0.000256 8 H 0.226829 8.918642 5.032932 0.139019 1.096063 0.78736431E+01 0.75759074E+02 1.673914 1.574365 -0.825231 2.499524 0.999512 3.134676 8.242200 0.539238 1.180501 -0.735134 -0.018326 -0.005548 -0.018508 0.026630 0.008362 -0.004371 -0.003430 0.008367 0.016195 -0.012074 0.000485 0.011589 1.708886 1.905909 0.179758 0.514982 1.410812 0.135131 1.809937 0.000052 9 H 0.497535 9.802838 6.338552 0.123630 1.009086 0.77299962E+01 0.75370709E+02 1.681761 1.637897 -0.848595 2.475147 0.998948 3.478622 9.761109 0.482678 1.301443 -0.704715 -0.009729 0.020498 0.014874 0.027131 0.006298 -0.006275 0.002788 -0.011974 -0.016550 -0.012593 0.001144 0.011448 1.681996 1.727265 -0.305115 -0.272367 1.657326 0.280252 1.661398 -0.000111 10 H 1.239748 8.397599 6.158100 0.116740 1.067190 0.78293750E+01 0.75879376E+02 1.683164 1.597939 -0.871923 2.456390 0.999063 3.399070 9.226317 0.516755 1.222995 -0.722399 0.013031 -0.018792 0.010038 0.024974 -0.002896 -0.004002 -0.005783 0.011537 -0.022100 -0.012207 0.001624 0.010583 1.713586 1.500388 -0.215810 0.193263 2.070792 -0.420547 1.569578 -0.000005 11 H 1.439803 5.976212 7.571385 0.118061 1.281683 0.10056479E+02 0.10424355E+03 1.913924 1.826450 -1.469011 2.177172 0.992774 3.788349 10.797971 0.475009 1.243945 -0.715989 -0.033009 0.012067 -0.018578 0.039754 -0.009239 0.009892 -0.000272 0.016126 0.006228 -0.014417 -0.002571 0.016988 1.929653 2.100357 -0.270677 0.285634 1.815766 -0.067003 1.872837 -0.000265 12 H 4.755218 3.627005 7.639623 0.132132 1.067513 0.79408702E+01 0.78675011E+02 1.782393 1.688681 -1.408987 2.215541 0.992811 3.806345 11.097226 0.459070 1.346661 -0.692280 0.020471 -0.021311 -0.019038 0.035152 -0.007363 -0.000475 0.008066 0.003342 0.000403 -0.011279 0.000453 0.010826 1.820801 1.848857 -0.414289 -0.131696 1.835995 0.359399 1.777550 -0.000260 13 H 3.760891 5.842004 10.886236 0.133729 0.958129 0.69670988E+01 0.67592952E+02 1.738570 1.644147 -1.410817 2.221215 0.991753 3.872711 11.608362 0.433906 1.454993 -0.671114 0.007020 0.009476 0.034927 0.036864 -0.003133 0.006665 0.002154 0.002912 0.043352 -0.011901 -0.004604 0.016505 1.788616 1.576067 0.018410 0.180974 1.554301 0.287908 2.235481 -0.000256 14 H 7.210172 3.279642 10.131068 0.139019 1.096064 0.78736447E+01 0.75759094E+02 1.673914 1.574366 -0.825231 2.499524 0.999512 3.134675 8.242198 0.539238 1.180502 -0.735134 0.018326 -0.005548 0.018508 0.026630 -0.008362 -0.004371 0.003430 0.008367 0.016195 -0.012074 0.000485 0.011589 1.708886 1.905910 -0.179758 0.514982 1.410812 -0.135131 1.809937 0.000052 15 H 6.939465 4.163838 8.825448 0.123630 1.009086 0.77299971E+01 0.75370715E+02 1.681761 1.637897 -0.848595 2.475147 0.998948 3.478622 9.761107 0.482678 1.301442 -0.704715 0.009729 0.020498 -0.014874 0.027131 -0.006298 -0.006275 -0.002788 -0.011974 -0.016550 -0.012593 0.001144 0.011448 1.681996 1.727265 0.305115 -0.272367 1.657325 -0.280251 1.661398 -0.000111 16 H 6.197252 2.758599 9.005900 0.116740 1.067190 0.78293717E+01 0.75879337E+02 1.683164 1.597939 -0.871924 2.456389 0.999063 3.399069 9.226314 0.516755 1.222995 -0.722399 -0.013031 -0.018792 -0.010038 0.024974 0.002896 -0.004002 0.005783 0.011537 -0.022100 -0.012207 0.001624 0.010583 1.713586 1.500388 0.215810 0.193262 2.070792 0.420547 1.569577 -0.000005 17 H 2.278697 0.337212 -0.010615 0.118061 1.281685 0.10056494E+02 0.10424374E+03 1.913925 1.826451 -1.469012 2.177171 0.992774 3.788352 10.797981 0.475009 1.243944 -0.715989 0.033009 0.012067 -0.018578 0.039754 0.009239 -0.009892 -0.000272 0.016125 0.006228 -0.014417 -0.002571 0.016988 1.929655 2.100359 0.270677 -0.285634 1.815767 -0.067003 1.872838 -0.000265 18 H 6.400282 9.266005 0.057623 0.132132 1.067513 0.79408648E+01 0.78674948E+02 1.782392 1.688681 -1.408986 2.215541 0.992811 3.806344 11.097224 0.459070 1.346662 -0.692280 -0.020471 -0.021311 -0.019038 0.035152 0.007363 0.000475 0.008066 0.003342 0.000403 -0.011279 0.000453 0.010826 1.820800 1.848857 0.414289 0.131696 1.835995 0.359399 1.777549 -0.000260 19 H 7.394609 0.203004 3.304236 0.133729 0.958129 0.69670937E+01 0.67592887E+02 1.738569 1.644147 -1.410816 2.221215 0.991753 3.872709 11.608353 0.433906 1.454992 -0.671115 -0.007020 0.009476 0.034927 0.036864 0.003133 -0.006665 0.002154 0.002912 0.043352 -0.011901 -0.004604 0.016505 1.788615 1.576067 -0.018410 -0.180974 1.554300 0.287908 2.235479 -0.000256 20 H 3.945329 8.918642 2.549068 0.139019 1.096064 0.78736444E+01 0.75759089E+02 1.673914 1.574365 -0.825231 2.499524 0.999512 3.134676 8.242200 0.539238 1.180501 -0.735134 -0.018326 -0.005548 0.018508 0.026630 0.008362 0.004371 0.003430 0.008367 0.016195 -0.012074 0.000485 0.011589 1.708886 1.905909 0.179758 -0.514982 1.410812 -0.135131 1.809937 0.000052 21 H 4.216035 9.802838 1.243448 0.123630 1.009086 0.77299924E+01 0.75370661E+02 1.681761 1.637896 -0.848595 2.475147 0.998948 3.478621 9.761105 0.482678 1.301443 -0.704715 -0.009729 0.020498 -0.014874 0.027131 0.006298 0.006275 -0.002788 -0.011974 -0.016550 -0.012593 0.001144 0.011448 1.681996 1.727265 -0.305115 0.272367 1.657325 -0.280252 1.661398 -0.000111 22 H 4.958248 8.397599 1.423900 0.116740 1.067191 0.78293799E+01 0.75879431E+02 1.683164 1.597939 -0.871923 2.456389 0.999063 3.399071 9.226318 0.516756 1.222994 -0.722399 0.013031 -0.018792 -0.010038 0.024974 -0.002896 0.004002 0.005783 0.011537 -0.022100 -0.012207 0.001624 0.010583 1.713586 1.500388 -0.215810 -0.193263 2.070792 0.420547 1.569578 -0.000004 23 H 5.158303 5.976212 0.010615 0.118061 1.281684 0.10056487E+02 0.10424364E+03 1.913924 1.826451 -1.469011 2.177172 0.992774 3.788351 10.797976 0.475009 1.243944 -0.715989 -0.033009 0.012067 0.018578 0.039754 -0.009239 -0.009892 0.000272 0.016126 0.006228 -0.014417 -0.002571 0.016988 1.929654 2.100358 -0.270677 -0.285634 1.815766 0.067003 1.872838 -0.000265 24 H 1.036718 3.627005 15.106377 0.132132 1.067513 0.79408671E+01 0.78674982E+02 1.782393 1.688681 -1.408987 2.215541 0.992811 3.806345 11.097230 0.459070 1.346662 -0.692280 0.020471 -0.021311 0.019038 0.035152 -0.007363 0.000475 -0.008066 0.003342 0.000403 -0.011279 0.000453 0.010826 1.820801 1.848857 -0.414289 0.131696 1.835996 -0.359399 1.777550 -0.000261 25 H 0.042391 5.842004 11.859764 0.133729 0.958128 0.69670910E+01 0.67592859E+02 1.738570 1.644147 -1.410816 2.221215 0.991753 3.872709 11.608356 0.433906 1.454993 -0.671114 0.007020 0.009476 -0.034927 0.036864 -0.003133 -0.006665 -0.002154 0.002912 0.043352 -0.011901 -0.004604 0.016505 1.788616 1.576067 0.018410 -0.180974 1.554300 -0.287908 2.235480 -0.000256 26 H 3.491671 3.279642 12.614932 0.139019 1.096063 0.78736432E+01 0.75759074E+02 1.673914 1.574365 -0.825231 2.499524 0.999512 3.134676 8.242200 0.539238 1.180501 -0.735134 0.018326 -0.005548 -0.018508 0.026630 -0.008362 0.004371 -0.003430 0.008367 0.016195 -0.012074 0.000485 0.011589 1.708886 1.905909 -0.179758 -0.514982 1.410812 0.135131 1.809937 0.000052 27 H 3.220965 4.163838 13.920552 0.123630 1.009087 0.77299999E+01 0.75370750E+02 1.681761 1.637897 -0.848596 2.475146 0.998948 3.478623 9.761111 0.482678 1.301442 -0.704715 0.009729 0.020498 0.014874 0.027131 -0.006298 0.006275 0.002788 -0.011974 -0.016550 -0.012593 0.001144 0.011448 1.681996 1.727265 0.305115 0.272367 1.657326 0.280252 1.661398 -0.000110 28 H 2.478752 2.758599 13.740100 0.116740 1.067191 0.78293790E+01 0.75879427E+02 1.683165 1.597939 -0.871924 2.456389 0.999063 3.399071 9.226321 0.516755 1.222995 -0.722399 -0.013031 -0.018792 0.010038 0.024974 0.002896 0.004002 -0.005783 0.011537 -0.022100 -0.012207 0.001624 0.010583 1.713587 1.500389 0.215810 -0.193263 2.070793 -0.420547 1.569578 -0.000005 29 C 5.810528 1.476629 5.183358 0.599613 22.888665 0.25804454E+03 0.54075693E+04 7.553296 5.781362 -0.123681 2.015542 0.999453 22.742454 64.913948 0.601730 0.485732 -1.008359 0.034013 0.035243 -0.037736 0.061831 -0.073647 -0.017749 0.062404 -0.018473 0.012488 -0.087464 -0.019466 0.106930 8.745363 9.292953 3.052296 -0.422161 8.202900 -2.713418 8.740235 0.018830 30 C 4.731419 9.791108 9.114474 0.639124 24.191291 0.24148856E+03 0.49538253E+04 7.725627 5.528235 -0.075119 2.039485 0.999199 21.767326 60.524734 0.629150 0.474578 -1.019064 0.018990 -0.044675 0.051005 0.070413 -0.003915 -0.012704 0.068002 -0.131738 -0.180765 -0.087844 -0.034022 0.121866 9.290971 9.526298 0.410303 0.814291 6.438054 -4.114103 11.908562 0.016176 31 C 4.939655 0.445368 5.854214 -0.005696 37.325800 0.44614641E+03 0.10515109E+05 9.728712 7.061394 -0.006615 2.004885 0.999317 27.439649 77.965194 0.620062 0.419116 -1.066713 -0.033723 -0.034070 0.021512 0.052543 -0.006662 0.004145 0.002637 0.018462 0.007231 -0.013512 0.002157 0.011355 11.710809 10.881900 4.495787 -0.291293 11.195436 -4.570177 13.055091 -0.002192 32 C 5.231186 0.004624 7.139211 -0.166013 37.626349 0.48634624E+03 0.11818353E+05 9.866812 7.451239 -0.156300 1.904963 0.999400 31.222278 92.766155 0.588779 0.428098 -1.051569 -0.021882 -0.011142 -0.018788 0.030919 -0.007951 0.012721 0.021668 0.017933 -0.061257 -0.037764 0.014636 0.023128 11.481986 8.991640 2.939037 -0.250037 10.916651 -5.546178 14.537666 0.004910 33 C 4.400473 10.352527 7.763968 -0.003059 38.619202 0.43293300E+03 0.10080145E+05 9.816128 6.851835 -0.010134 1.998224 0.999242 27.083304 75.328690 0.646898 0.406653 -1.079820 -0.021188 0.007699 -0.052682 0.057302 -0.002990 -0.006217 0.000344 0.021620 -0.033427 -0.012494 -0.005611 0.018105 12.169492 9.690463 2.241646 1.814025 10.238427 -6.004554 16.579587 -0.001217 34 C 3.269305 9.874002 7.093113 -0.243270 36.911402 0.50798297E+03 0.12449964E+05 9.650661 7.568738 -0.065874 1.932313 0.999322 31.655770 93.735738 0.590960 0.422892 -1.057266 0.027839 0.007298 0.026996 0.039460 -0.001194 -0.016884 -0.001414 -0.016649 -0.096762 -0.038469 0.013931 0.024538 10.709712 10.482707 2.313729 2.995776 8.010660 -2.895779 13.635769 0.003926 35 C 3.009754 10.289709 5.797804 0.266450 29.960162 0.34772755E+03 0.77159813E+04 8.479745 6.325587 0.062203 2.045780 0.999594 24.689082 68.516319 0.639676 0.431513 -1.056836 -0.040571 -0.013981 -0.022609 0.048504 0.020896 0.005612 -0.001708 0.039061 -0.061990 -0.023663 -0.015606 0.039268 9.760530 10.993179 3.713332 1.656995 7.914384 -2.154847 10.374027 -0.000868 36 C 3.850135 11.208189 5.171834 -0.201747 37.981651 0.51821886E+03 0.12809613E+05 10.021078 7.767482 -0.309548 1.865003 0.998399 31.532464 94.860530 0.567551 0.436595 -1.045163 0.016158 0.015016 0.005657 0.022772 -0.049517 0.007444 0.015578 -0.019722 0.049067 -0.061816 0.017416 0.044400 11.354079 12.430072 4.823997 0.607817 10.298833 -2.660861 11.333333 0.005147 37 C 0.901364 9.189314 5.690594 -0.231879 23.289223 0.35046231E+03 0.78037661E+04 6.882606 6.036827 0.582408 2.173959 0.999542 28.569825 79.819486 0.705401 0.389949 -1.082290 0.067659 0.047458 -0.051784 0.097528 0.039351 -0.034389 -0.024497 0.042166 -0.061870 -0.040842 -0.032905 0.073747 7.201507 8.742260 0.928427 0.279652 6.715226 -0.506424 6.147034 0.000011 38 C 1.626472 7.115629 9.980642 0.599613 22.888665 0.25804453E+03 0.54075693E+04 7.553297 5.781363 -0.123683 2.015541 0.999453 22.742456 64.913963 0.601730 0.485732 -1.008359 -0.034013 0.035243 0.037736 0.061831 0.073647 -0.017749 -0.062404 -0.018473 0.012488 -0.087464 -0.019466 0.106930 8.745364 9.292954 -3.052297 -0.422161 8.202901 2.713418 8.740236 0.018829 39 C 2.705581 4.152108 6.049526 0.639124 24.191274 0.24148838E+03 0.49538204E+04 7.725623 5.528233 -0.075117 2.039486 0.999199 21.767315 60.524692 0.629150 0.474578 -1.019064 -0.018990 -0.044675 -0.051005 0.070413 0.003915 -0.012704 -0.068002 -0.131738 -0.180765 -0.087844 -0.034022 0.121866 9.290966 9.526293 -0.410303 0.814290 6.438050 4.114100 11.908555 0.016176 40 C 2.497345 6.084368 9.309786 -0.005696 37.325793 0.44614632E+03 0.10515107E+05 9.728711 7.061393 -0.006616 2.004885 0.999317 27.439646 77.965184 0.620062 0.419116 -1.066713 0.033723 -0.034070 -0.021512 0.052543 0.006662 0.004145 -0.002637 0.018462 0.007231 -0.013512 0.002157 0.011355 11.710808 10.881899 -4.495786 -0.291293 11.195434 4.570176 13.055089 -0.002188 41 C 2.205814 5.643624 8.024789 -0.166013 37.626352 0.48634632E+03 0.11818355E+05 9.866812 7.451240 -0.156300 1.904963 0.999400 31.222278 92.766155 0.588779 0.428098 -1.051569 0.021882 -0.011142 0.018788 0.030919 0.007951 0.012721 -0.021668 0.017932 -0.061257 -0.037764 0.014636 0.023128 11.481986 8.991640 -2.939037 -0.250038 10.916652 5.546178 14.537667 0.004906 42 C 3.036527 4.713527 7.400032 -0.003059 38.619193 0.43293292E+03 0.10080142E+05 9.816126 6.851834 -0.010133 1.998225 0.999242 27.083301 75.328677 0.646898 0.406653 -1.079820 0.021188 0.007699 0.052682 0.057302 0.002990 -0.006217 -0.000344 0.021620 -0.033427 -0.012494 -0.005611 0.018105 12.169490 9.690461 -2.241645 1.814025 10.238425 6.004552 16.579583 -0.001214 43 C 4.167695 4.235002 8.070887 -0.243270 36.911409 0.50798309E+03 0.12449967E+05 9.650662 7.568740 -0.065874 1.932313 0.999322 31.655774 93.735753 0.590960 0.422892 -1.057266 -0.027839 0.007298 -0.026996 0.039460 0.001194 -0.016884 0.001414 -0.016649 -0.096762 -0.038469 0.013931 0.024538 10.709714 10.482709 -2.313729 2.995776 8.010662 2.895779 13.635771 0.003924 44 C 4.427246 4.650709 9.366196 0.266450 29.960157 0.34772747E+03 0.77159793E+04 8.479745 6.325586 0.062204 2.045780 0.999594 24.689079 68.516310 0.639676 0.431513 -1.056836 0.040571 -0.013981 0.022609 0.048504 -0.020896 0.005612 0.001708 0.039061 -0.061990 -0.023663 -0.015606 0.039268 9.760529 10.993178 -3.713332 1.656994 7.914383 2.154847 10.374026 -0.000865 45 C 3.586865 5.569189 9.992166 -0.201747 37.981652 0.51821888E+03 0.12809614E+05 10.021079 7.767483 -0.309548 1.865003 0.998399 31.532466 94.860540 0.567551 0.436595 -1.045163 -0.016158 0.015016 -0.005657 0.022772 0.049517 0.007444 -0.015578 -0.019722 0.049067 -0.061816 0.017416 0.044400 11.354080 12.430072 -4.823997 0.607817 10.298833 2.660861 11.333334 0.005144 46 C 6.535636 3.550314 9.473406 -0.231879 23.289226 0.35046237E+03 0.78037674E+04 6.882606 6.036827 0.582408 2.173959 0.999542 28.569819 79.819462 0.705401 0.389949 -1.082291 -0.067659 0.047458 0.051784 0.097528 -0.039351 -0.034389 0.024497 0.042166 -0.061870 -0.040842 -0.032905 0.073747 7.201508 8.742263 -0.928428 0.279652 6.715226 0.506425 6.147033 0.000011 47 C 2.092028 1.476629 2.398642 0.599613 22.888659 0.25804447E+03 0.54075675E+04 7.553296 5.781362 -0.123682 2.015541 0.999453 22.742452 64.913949 0.601730 0.485732 -1.008359 0.034013 0.035244 0.037736 0.061831 -0.073647 0.017749 -0.062404 -0.018473 0.012488 -0.087464 -0.019466 0.106930 8.745363 9.292953 3.052296 0.422161 8.202900 2.713418 8.740235 0.018829 48 C 1.012919 9.791108 13.631526 0.639124 24.191283 0.24148847E+03 0.49538229E+04 7.725626 5.528235 -0.075119 2.039485 0.999199 21.767321 60.524719 0.629150 0.474578 -1.019064 0.018990 -0.044675 -0.051005 0.070413 -0.003915 0.012704 -0.068002 -0.131738 -0.180765 -0.087844 -0.034022 0.121866 9.290969 9.526296 0.410303 -0.814290 6.438053 4.114102 11.908559 0.016175 49 C 1.221155 0.445368 1.727786 -0.005696 37.325789 0.44614628E+03 0.10515105E+05 9.728710 7.061392 -0.006614 2.004885 0.999317 27.439644 77.965172 0.620062 0.419116 -1.066713 -0.033723 -0.034070 -0.021512 0.052543 -0.006662 -0.004145 -0.002637 0.018462 0.007231 -0.013512 0.002157 0.011355 11.710806 10.881897 4.495785 0.291292 11.195433 4.570176 13.055088 -0.002190 50 C 1.512686 0.004624 0.442789 -0.166013 37.626357 0.48634637E+03 0.11818357E+05 9.866814 7.451241 -0.156301 1.904963 0.999400 31.222282 92.766176 0.588778 0.428098 -1.051569 -0.021882 -0.011143 0.018789 0.030919 -0.007951 -0.012721 -0.021668 0.017933 -0.061257 -0.037764 0.014636 0.023129 11.481988 8.991641 2.939038 0.250038 10.916654 5.546179 14.537669 0.004908 51 C 0.681973 10.352527 14.982032 -0.003059 38.619200 0.43293298E+03 0.10080144E+05 9.816128 6.851835 -0.010133 1.998224 0.999242 27.083303 75.328688 0.646898 0.406653 -1.079820 -0.021188 0.007699 0.052682 0.057302 -0.002990 0.006217 -0.000344 0.021620 -0.033427 -0.012494 -0.005611 0.018105 12.169492 9.690463 2.241646 -1.814025 10.238427 6.004554 16.579586 -0.001216 52 C 6.987805 9.874002 0.488887 -0.243270 36.911405 0.50798305E+03 0.12449966E+05 9.650661 7.568738 -0.065873 1.932313 0.999322 31.655772 93.735739 0.590960 0.422892 -1.057266 0.027839 0.007299 -0.026996 0.039460 -0.001194 0.016884 0.001414 -0.016649 -0.096762 -0.038469 0.013931 0.024538 10.709712 10.482707 2.313728 -2.995776 8.010660 2.895778 13.635768 0.003927 53 C 6.728254 10.289709 1.784196 0.266450 29.960149 0.34772738E+03 0.77159766E+04 8.479743 6.325585 0.062204 2.045781 0.999594 24.689075 68.516293 0.639676 0.431513 -1.056836 -0.040571 -0.013981 0.022609 0.048504 0.020896 -0.005612 0.001708 0.039061 -0.061990 -0.023663 -0.015606 0.039268 9.760527 10.993175 3.713330 -1.656995 7.914381 2.154846 10.374024 -0.000868 54 C 0.131635 11.208189 2.410166 -0.201747 37.981649 0.51821885E+03 0.12809613E+05 10.021078 7.767482 -0.309548 1.865003 0.998399 31.532463 94.860525 0.567551 0.436595 -1.045163 0.016158 0.015016 -0.005657 0.022772 -0.049518 -0.007443 -0.015578 -0.019722 0.049067 -0.061816 0.017416 0.044400 11.354079 12.430071 4.823997 -0.607818 10.298833 2.660860 11.333332 0.005146 55 C 4.619864 9.189314 1.891406 -0.231879 23.289219 0.35046222E+03 0.78037635E+04 6.882605 6.036826 0.582408 2.173959 0.999542 28.569821 79.819470 0.705401 0.389949 -1.082291 0.067659 0.047458 0.051784 0.097528 0.039351 0.034389 0.024497 0.042166 -0.061870 -0.040842 -0.032905 0.073747 7.201506 8.742259 0.928427 -0.279652 6.715225 0.506424 6.147034 0.000011 56 C 5.344972 7.115629 12.765358 0.599613 22.888666 0.25804454E+03 0.54075695E+04 7.553297 5.781363 -0.123682 2.015541 0.999453 22.742456 64.913961 0.601730 0.485732 -1.008359 -0.034013 0.035244 -0.037736 0.061831 0.073647 0.017749 0.062404 -0.018473 0.012488 -0.087464 -0.019466 0.106930 8.745364 9.292954 -3.052297 0.422161 8.202901 -2.713419 8.740236 0.018829 57 C 6.424081 4.152108 1.532474 0.639124 24.191280 0.24148842E+03 0.49538219E+04 7.725626 5.528235 -0.075118 2.039486 0.999199 21.767319 60.524716 0.629150 0.474578 -1.019064 -0.018990 -0.044675 0.051005 0.070413 0.003915 0.012704 0.068002 -0.131738 -0.180765 -0.087844 -0.034022 0.121866 9.290970 9.526296 -0.410303 -0.814291 6.438053 -4.114102 11.908560 0.016177 58 C 6.215845 6.084368 13.436214 -0.005696 37.325788 0.44614624E+03 0.10515104E+05 9.728710 7.061392 -0.006614 2.004885 0.999317 27.439643 77.965169 0.620062 0.419116 -1.066713 0.033723 -0.034070 0.021512 0.052543 0.006662 -0.004145 0.002637 0.018461 0.007231 -0.013512 0.002157 0.011355 11.710806 10.881898 -4.495786 0.291293 11.195433 -4.570176 13.055087 -0.002192 59 C 5.924314 5.643624 14.721211 -0.166013 37.626358 0.48634640E+03 0.11818358E+05 9.866814 7.451241 -0.156301 1.904963 0.999400 31.222282 92.766175 0.588778 0.428098 -1.051569 0.021882 -0.011142 -0.018788 0.030919 0.007951 -0.012721 0.021668 0.017933 -0.061257 -0.037764 0.014636 0.023129 11.481989 8.991642 -2.939038 0.250038 10.916655 -5.546180 14.537669 0.004911 60 C 6.755027 4.713527 0.181968 -0.003059 38.619210 0.43293309E+03 0.10080147E+05 9.816130 6.851836 -0.010134 1.998224 0.999242 27.083307 75.328705 0.646898 0.406653 -1.079820 0.021188 0.007699 -0.052682 0.057302 0.002990 0.006217 0.000344 0.021620 -0.033427 -0.012494 -0.005611 0.018105 12.169495 9.690465 -2.241646 -1.814025 10.238429 -6.004555 16.579590 -0.001220 61 C 0.449195 4.235002 14.675113 -0.243270 36.911418 0.50798325E+03 0.12449972E+05 9.650664 7.568741 -0.065874 1.932312 0.999322 31.655779 93.735777 0.590960 0.422892 -1.057266 -0.027839 0.007298 0.026996 0.039460 0.001194 0.016884 -0.001414 -0.016649 -0.096762 -0.038469 0.013931 0.024538 10.709716 10.482711 -2.313729 -2.995778 8.010663 -2.895780 13.635774 0.003928 62 C 0.708746 4.650709 13.379804 0.266450 29.960161 0.34772753E+03 0.77159809E+04 8.479745 6.325587 0.062203 2.045780 0.999594 24.689082 68.516321 0.639676 0.431513 -1.056836 0.040571 -0.013981 -0.022609 0.048504 -0.020896 -0.005612 -0.001708 0.039061 -0.061990 -0.023663 -0.015606 0.039268 9.760530 10.993179 -3.713332 -1.656995 7.914384 -2.154847 10.374027 -0.000870 63 C 7.305365 5.569189 12.753834 -0.201747 37.981652 0.51821888E+03 0.12809614E+05 10.021079 7.767483 -0.309548 1.865003 0.998399 31.532464 94.860532 0.567551 0.436595 -1.045163 -0.016158 0.015016 0.005657 0.022772 0.049518 -0.007443 0.015578 -0.019722 0.049067 -0.061816 0.017416 0.044400 11.354080 12.430073 -4.823998 -0.607817 10.298834 -2.660861 11.333333 0.005149 64 C 2.817136 3.550314 13.272594 -0.231879 23.289223 0.35046231E+03 0.78037661E+04 6.882606 6.036827 0.582406 2.173959 0.999542 28.569826 79.819495 0.705400 0.389949 -1.082290 -0.067659 0.047458 -0.051784 0.097528 -0.039351 0.034389 -0.024497 0.042166 -0.061870 -0.040842 -0.032905 0.073747 7.201508 8.742261 -0.928427 -0.279652 6.715227 -0.506425 6.147035 0.000011 65 O 5.490811 1.898651 4.031956 -0.594474 40.110997 0.65956865E+03 0.16724415E+05 9.343766 8.015885 -0.068425 2.020869 0.993207 28.844989 78.441829 0.661212 0.365321 -1.131498 0.004583 -0.060124 0.008053 0.060834 -0.052602 0.001857 0.000461 -0.011346 0.200762 -0.086386 0.019430 0.066956 10.298503 9.509483 -0.920872 1.062179 8.892601 -3.530307 12.493426 0.069887 66 O 6.844866 1.864479 5.752615 -0.520757 29.630953 0.45066366E+03 0.10346629E+05 7.468356 6.480391 0.806898 2.333919 0.998113 26.296450 67.134587 0.763447 0.349447 -1.148867 -0.005483 -0.023767 0.008566 0.025852 -0.000131 0.001355 0.054110 0.055068 -0.132457 -0.082280 0.032633 0.049648 8.084083 10.769096 2.801586 0.690954 6.726198 0.157846 6.756955 0.043287 67 O 5.931826 9.818288 9.473709 -0.576714 35.970637 0.50434594E+03 0.11902164E+05 8.525771 6.839222 0.547305 2.224413 0.998370 27.369828 70.700348 0.746264 0.347789 -1.150943 -0.032627 -0.015107 -0.036389 0.051155 -0.019765 0.030073 0.033358 -0.020606 -0.200670 -0.086924 0.029219 0.057704 9.714922 13.409328 -1.892410 4.420832 6.516054 -2.329190 9.219383 0.045576 68 O 3.776137 9.305478 9.775473 -0.588292 40.275936 0.57490093E+03 0.14067686E+05 9.331494 7.426324 0.244626 2.119317 0.996463 28.303286 75.301727 0.695809 0.359738 -1.137288 0.024726 -0.025544 -0.053501 0.064236 0.019623 -0.052645 0.020598 -0.046379 -0.056427 -0.076426 0.036408 0.040018 10.753337 10.371275 3.266336 -4.381340 8.596392 -4.577855 13.292344 0.039915 69 O 1.957493 9.831371 5.037481 -0.166541 23.675033 0.31187827E+03 0.65237938E+04 6.532687 5.408779 0.598477 2.328116 0.999586 21.962616 53.333575 0.832427 0.351759 -1.148202 -0.058889 -0.046695 0.205750 0.219047 0.137987 0.006671 -0.017909 0.170893 -0.227786 -0.130839 -0.069456 0.200295 7.188216 10.387336 3.165475 0.854902 5.507554 -0.140530 5.669759 -0.000312 70 O 1.946189 7.537651 11.132044 -0.594474 40.111012 0.65956896E+03 0.16724425E+05 9.343768 8.015887 -0.068425 2.020869 0.993207 28.844995 78.441853 0.661212 0.365321 -1.131498 -0.004583 -0.060124 -0.008053 0.060834 0.052602 0.001857 -0.000461 -0.011346 0.200761 -0.086386 0.019430 0.066956 10.298506 9.509486 0.920872 1.062179 8.892603 3.530307 12.493429 0.069888 71 O 0.592134 7.503479 9.411385 -0.520756 29.630965 0.45066389E+03 0.10346636E+05 7.468358 6.480392 0.806899 2.333919 0.998113 26.296456 67.134608 0.763447 0.349447 -1.148867 0.005483 -0.023767 -0.008566 0.025851 0.000130 0.001355 -0.054110 0.055068 -0.132457 -0.082280 0.032633 0.049647 8.084085 10.769100 -2.801587 0.690954 6.726200 -0.157846 6.756956 0.043288 72 O 1.505174 4.179288 5.690291 -0.576714 35.970622 0.50434570E+03 0.11902157E+05 8.525770 6.839221 0.547304 2.224413 0.998370 27.369818 70.700321 0.746264 0.347789 -1.150943 0.032627 -0.015107 0.036389 0.051155 0.019765 0.030073 -0.033358 -0.020607 -0.200670 -0.086924 0.029219 0.057704 9.714920 13.409326 1.892410 4.420831 6.516053 2.329189 9.219382 0.045576 73 O 3.660863 3.666478 5.388527 -0.588292 40.275920 0.57490069E+03 0.14067679E+05 9.331491 7.426323 0.244626 2.119318 0.996463 28.303280 75.301705 0.695810 0.359738 -1.137288 -0.024725 -0.025544 0.053501 0.064235 -0.019623 -0.052645 -0.020599 -0.046379 -0.056427 -0.076426 0.036408 0.040018 10.753334 10.371272 -3.266335 -4.381339 8.596390 4.577853 13.292340 0.039915 74 O 5.479507 4.192371 10.126519 -0.166542 23.675029 0.31187822E+03 0.65237924E+04 6.532687 5.408779 0.598475 2.328116 0.999586 21.962612 53.333566 0.832427 0.351759 -1.148202 0.058889 -0.046695 -0.205750 0.219047 -0.137986 0.006671 0.017909 0.170893 -0.227785 -0.130839 -0.069456 0.200295 7.188216 10.387336 -3.165475 0.854902 5.507554 0.140530 5.669759 -0.000312 75 O 1.772311 1.898651 3.550044 -0.594474 40.111002 0.65956877E+03 0.16724419E+05 9.343767 8.015886 -0.068425 2.020869 0.993207 28.844991 78.441839 0.661212 0.365321 -1.131498 0.004583 -0.060124 -0.008053 0.060834 -0.052602 -0.001857 -0.000461 -0.011346 0.200761 -0.086386 0.019430 0.066956 10.298505 9.509485 -0.920872 -1.062179 8.892602 3.530307 12.493427 0.069888 76 O 3.126366 1.864479 1.829385 -0.520757 29.630965 0.45066389E+03 0.10346636E+05 7.468358 6.480392 0.806899 2.333919 0.998113 26.296456 67.134607 0.763447 0.349447 -1.148867 -0.005483 -0.023767 -0.008566 0.025852 -0.000131 -0.001354 -0.054110 0.055068 -0.132457 -0.082280 0.032633 0.049648 8.084085 10.769099 2.801587 -0.690954 6.726200 -0.157846 6.756956 0.043288 77 O 2.213326 9.818288 13.272291 -0.576713 35.970637 0.50434594E+03 0.11902164E+05 8.525771 6.839222 0.547305 2.224413 0.998370 27.369827 70.700346 0.746264 0.347789 -1.150943 -0.032627 -0.015107 0.036389 0.051155 -0.019765 -0.030073 -0.033358 -0.020606 -0.200670 -0.086924 0.029219 0.057704 9.714922 13.409328 -1.892410 -4.420832 6.516054 2.329190 9.219383 0.045577 78 O 0.057637 9.305478 12.970527 -0.588293 40.275941 0.57490100E+03 0.14067689E+05 9.331496 7.426326 0.244623 2.119316 0.996463 28.303283 75.301729 0.695809 0.359738 -1.137288 0.024725 -0.025544 0.053501 0.064235 0.019623 0.052645 -0.020598 -0.046379 -0.056427 -0.076426 0.036408 0.040018 10.753340 10.371278 3.266337 4.381342 8.596395 4.577857 13.292348 0.039915 79 O 5.675993 9.831371 2.544519 -0.166542 23.675027 0.31187820E+03 0.65237917E+04 6.532687 5.408779 0.598476 2.328116 0.999586 21.962612 53.333564 0.832427 0.351759 -1.148202 -0.058889 -0.046695 -0.205750 0.219047 0.137986 -0.006671 0.017909 0.170892 -0.227786 -0.130839 -0.069456 0.200295 7.188216 10.387335 3.165474 -0.854902 5.507554 0.140530 5.669758 -0.000312 80 O 5.664689 7.537651 11.613956 -0.594474 40.110995 0.65956859E+03 0.16724413E+05 9.343765 8.015885 -0.068424 2.020869 0.993207 28.844988 78.441826 0.661212 0.365321 -1.131498 -0.004583 -0.060124 0.008053 0.060833 0.052602 -0.001857 0.000461 -0.011347 0.200762 -0.086386 0.019430 0.066956 10.298503 9.509483 0.920872 -1.062179 8.892600 -3.530306 12.493425 0.069887 81 O 4.310634 7.503479 13.334615 -0.520757 29.630974 0.45066405E+03 0.10346641E+05 7.468361 6.480394 0.806896 2.333918 0.998113 26.296456 67.134616 0.763446 0.349447 -1.148867 0.005483 -0.023767 0.008566 0.025851 0.000131 -0.001355 0.054110 0.055068 -0.132457 -0.082280 0.032633 0.049647 8.084088 10.769104 -2.801589 -0.690954 6.726202 0.157846 6.756958 0.043287 82 O 5.223674 4.179288 1.891709 -0.576713 35.970629 0.50434580E+03 0.11902160E+05 8.525770 6.839221 0.547305 2.224413 0.998370 27.369823 70.700332 0.746264 0.347789 -1.150943 0.032627 -0.015107 -0.036389 0.051155 0.019765 -0.030073 0.033358 -0.020606 -0.200670 -0.086924 0.029219 0.057704 9.714920 13.409326 1.892410 -4.420831 6.516053 -2.329189 9.219381 0.045576 83 O 7.379363 3.666478 2.193473 -0.588293 40.275953 0.57490120E+03 0.14067695E+05 9.331499 7.426328 0.244623 2.119316 0.996463 28.303286 75.301743 0.695809 0.359738 -1.137287 -0.024725 -0.025544 -0.053501 0.064236 -0.019623 0.052645 0.020599 -0.046378 -0.056427 -0.076426 0.036408 0.040018 10.753343 10.371280 -3.266338 4.381343 8.596397 -4.577859 13.292353 0.039915 84 O 1.761007 4.192371 12.619481 -0.166542 23.675040 0.31187839E+03 0.65237969E+04 6.532689 5.408781 0.598475 2.328116 0.999586 21.962617 53.333584 0.832427 0.351759 -1.148202 0.058889 -0.046695 0.205750 0.219047 -0.137986 -0.006671 -0.017909 0.170892 -0.227785 -0.130839 -0.069456 0.200295 7.188219 10.387340 -3.165476 -0.854903 5.507556 -0.140530 5.669760 -0.000312 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 20.000003 The total net atomic charge of the unit cell is -0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 23508 The rms potential error without charges in kcal/mol is= 4.85952 The rms potential error with partial charges in kcal/mol is= 1.73235 The RRMSE value at monopole order= 0.35649 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.71665 The RRMSE value at monopole order with cloud penetration is= 0.35326 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.51101 The RRMSE value at dipole order= 0.10516 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.49424 The RRMSE value at dipole order with cloud penetration= 0.10171 ****************************************************** 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.