130 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.641600 0.000000 0.000000 }, { 0.000000 14.951700 0.000000 }, { -1.127764 0.000000 16.572472 }] Cu 4.609282 0.542747 0.143352 0.850368 Cu 0.647636 8.018597 8.142884 0.852524 Cu 5.904554 14.408953 16.429120 0.852553 Cu 9.866200 6.933103 8.429588 0.850370 Cu 5.820800 7.475850 0.000000 0.764572 Cu -0.563882 0.000000 8.286236 0.764565 H 2.133917 7.396606 12.197339 0.134002 H 10.245737 5.417001 12.334891 0.127400 H 1.076852 5.334767 15.533378 0.127209 H -0.965499 4.005560 15.556579 0.105295 H 9.855614 3.799227 14.184379 0.103662 H 8.179589 3.050147 15.410742 0.145702 H 4.513813 4.546812 16.280796 0.114138 H 7.512314 7.045241 15.738877 0.127340 H 1.995237 14.872456 12.661369 0.134040 H 5.525017 12.892851 12.523817 0.127392 H 3.052302 12.810617 9.325330 0.127207 H 5.094653 11.481410 9.302129 0.105310 H 5.915140 11.275077 10.674329 0.103684 H 7.591165 10.525997 9.447966 0.145788 H -0.384659 12.022662 8.577912 0.114174 H 8.258440 14.521091 9.119831 0.127452 H 8.379919 7.555094 4.375133 0.134040 H 0.268099 9.534699 4.237581 0.127390 H 9.436984 9.616933 1.039094 0.127208 H 11.479335 10.946140 1.015893 0.105318 H 0.658222 11.152473 2.388093 0.103680 H 2.334247 11.901553 1.161730 0.145786 H 6.000023 10.404888 0.291676 0.114171 H 3.001522 7.906459 0.833595 0.127452 H 8.518599 0.079244 3.911103 0.134002 H 4.988819 2.058849 4.048655 0.127399 H 7.461534 2.141083 7.247142 0.127211 H 5.419183 3.470290 7.270343 0.105296 H 4.598696 3.676623 5.898143 0.103666 H 2.922671 4.425703 7.124506 0.145705 H 10.898495 2.929038 7.994560 0.114139 H 2.255396 0.430609 7.452641 0.127334 C 3.021060 6.926674 14.660009 0.558213 C 1.779216 6.439398 13.971091 -0.001163 C 1.508178 6.858345 12.667832 -0.114350 C 0.313049 6.479020 12.062274 -0.009117 C -0.581555 5.673871 12.754340 -0.155345 C -0.316137 5.237132 14.037547 0.097184 C 0.879615 5.626175 14.651060 -0.159199 C -0.010990 6.902751 10.665380 0.600233 C 10.284622 4.469362 14.774359 -0.057237 C 8.067673 5.098081 15.498576 0.230601 C 7.602233 3.788312 15.563706 -0.216240 C 6.246507 3.604705 15.863999 -0.015200 C 5.434489 4.691395 16.095185 0.033476 C 7.184297 6.153970 15.769039 -0.017731 C 5.687697 2.226009 16.001053 0.603547 C 1.108094 14.402524 10.198699 0.558187 C 2.349938 13.915248 10.887617 -0.001097 C 2.620976 14.334195 12.190876 -0.114221 C 3.816105 13.954870 12.796434 -0.009083 C 4.710709 13.149721 12.104368 -0.155408 C 4.445291 12.712982 10.821161 0.097185 C 3.249539 13.102025 10.207648 -0.159192 C 4.140144 14.378601 14.193328 0.600204 C 5.486132 11.945212 10.084349 -0.057259 C 7.703081 12.573931 9.360132 0.230630 C 8.168521 11.264162 9.295002 -0.216146 C 9.524247 11.080555 8.994709 -0.015123 C 10.336265 12.167245 8.763523 0.033385 C 8.586457 13.629820 9.089669 -0.017670 C 10.083057 9.701859 8.857655 0.603393 C 7.492776 8.025026 1.912463 0.558187 C 8.734620 8.512302 2.601381 -0.001099 C 9.005658 8.093355 3.904640 -0.114219 C 10.200787 8.472680 4.510198 -0.009082 C 11.095391 9.277829 3.818132 -0.155406 C 10.829973 9.714568 2.534925 0.097185 C 9.634221 9.325525 1.921412 -0.159195 C 10.524826 8.048949 5.907092 0.600201 C 0.229214 10.482338 1.798113 -0.057259 C 2.446163 9.853619 1.073896 0.230630 C 2.911603 11.163388 1.008766 -0.216148 C 4.267329 11.346995 0.708473 -0.015126 C 5.079347 10.260305 0.477287 0.033384 C 3.329539 8.797730 0.803433 -0.017668 C 4.826139 12.725691 0.571419 0.603396 C 9.405742 0.549176 6.373773 0.558212 C 8.163898 1.036452 5.684855 -0.001159 C 7.892860 0.617505 4.381596 -0.114350 C 6.697731 0.996830 3.776038 -0.009118 C 5.803127 1.801979 4.468104 -0.155344 C 6.068545 2.238718 5.751311 0.097186 C 7.264297 1.849675 6.364824 -0.159198 C 6.373692 0.573099 2.379144 0.600236 C 5.027704 3.006488 6.488123 -0.057239 C 2.810755 2.377769 7.212340 0.230600 C 2.345315 3.687538 7.277470 -0.216242 C 0.989589 3.871145 7.577763 -0.015198 C 0.177571 2.784455 7.808949 0.033476 C 1.927379 1.321880 7.482803 -0.017732 C 0.430779 5.249841 7.714817 0.603545 N 5.902314 5.948982 16.066846 -0.164280 N 9.868440 13.424832 8.791862 -0.163562 N 4.611522 9.002718 0.505626 -0.163563 N 0.645396 1.526868 7.780610 -0.164279 O 3.158827 6.519689 15.873942 -0.545212 O 3.814673 7.686818 14.100522 -0.567804 O 10.470565 6.618071 10.259355 -0.541828 O 0.882871 7.508146 10.021871 -0.530362 O 9.327942 5.479798 15.194802 -0.190033 O 4.442460 2.170239 16.200254 -0.537377 O 6.484741 1.273586 15.938575 -0.520632 O 0.970327 13.995539 8.984766 -0.545103 O 0.314481 0.210968 10.758186 -0.567690 O 5.300189 14.093921 14.599353 -0.541694 O 3.246283 0.032296 14.836837 -0.530232 O 6.442812 12.955648 9.663906 -0.189926 O -0.313306 9.646089 8.658454 -0.537069 O 9.286013 8.749436 8.920133 -0.519927 O 7.355009 8.432011 0.698530 -0.545105 O 6.699163 7.264882 2.471950 -0.567693 O 0.043271 8.333629 6.313117 -0.541685 O 9.630965 7.443554 6.550601 -0.530229 O 1.185894 9.471902 1.377670 -0.189927 O 6.071376 12.781461 0.372218 -0.537080 O 4.029095 13.678114 0.633897 -0.519929 O 9.543509 0.956161 7.587706 -0.545213 O 10.199355 14.740732 5.814286 -0.567801 O 5.213647 0.857779 1.973119 -0.541830 O 7.267553 -0.032296 1.735635 -0.530369 O 4.071024 1.996052 6.908566 -0.190029 O 10.827142 5.305611 7.914018 -0.537372 O 1.227823 6.202264 7.652339 -0.520624 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 Cu 4.609282 0.542747 0.143352 0.850368 49.984405 0.76592211E+03 0.19453956E+05 11.858966 9.591280 0.996482 2.249030 0.996105 40.072567 97.065409 0.535406 0.450401 -1.112810 -0.127389 0.061372 0.016146 0.142320 0.068546 0.018121 -0.006949 -0.120638 0.167331 -0.121315 0.057676 0.063639 14.761258 9.396271 4.351982 1.608372 17.358523 0.713661 17.528981 0.618192 2 Cu 0.647636 8.018597 8.142884 0.852524 49.824636 0.76305593E+03 0.19361411E+05 11.830307 9.570061 1.001895 2.251196 0.996125 40.027238 96.880228 0.536316 0.450095 -1.113091 0.127307 0.061111 -0.016146 0.142135 -0.068681 0.018002 0.007107 -0.120629 0.166350 -0.121245 0.057423 0.063822 14.723169 9.373740 -4.339028 1.603179 17.313383 -0.710760 17.482383 0.625429 3 Cu 5.904554 14.408953 16.429120 0.852553 49.822718 0.76302045E+03 0.19360254E+05 11.829915 9.569758 1.001993 2.251230 0.996125 40.026896 96.878257 0.536333 0.450088 -1.113097 0.127313 -0.061113 -0.016147 0.142141 0.068667 0.017998 -0.007106 -0.120607 0.166319 -0.121221 0.057412 0.063810 14.722665 9.373438 4.338866 1.603117 17.312741 0.710733 17.481815 -0.625403 4 Cu 9.866200 6.933103 8.429588 0.850370 49.983712 0.76591325E+03 0.19453671E+05 11.858839 9.591215 0.996431 2.249014 0.996104 40.072507 97.065051 0.535408 0.450401 -1.112811 -0.127375 -0.061366 0.016144 0.142305 -0.068544 0.018120 0.006948 -0.120633 0.167326 -0.121311 0.057674 0.063637 14.761050 9.396171 -4.351902 1.608319 17.358301 -0.713639 17.528677 -0.618094 5 Cu 5.820800 7.475850 0.000000 0.764572 74.971730 0.10481098E+04 0.28664635E+05 15.389720 11.143173 1.077131 2.253379 0.995308 42.188533 104.504597 0.504109 0.444265 -1.121630 0.000086 -0.000070 -0.000038 0.000117 0.092574 0.025111 -0.013080 0.040663 -0.075538 -0.092305 -0.016060 0.108365 21.145939 25.639874 -6.057018 6.458253 21.309929 6.381755 16.488014 -0.637229 6 Cu -0.563882 0.000000 8.286236 0.764565 74.972213 0.10481154E+04 0.28664847E+05 15.389834 11.143239 1.077109 2.253373 0.995308 42.188506 104.504881 0.504104 0.444268 -1.121628 0.000086 0.000070 -0.000039 0.000118 -0.092571 0.025114 0.013071 0.040666 -0.075562 -0.092297 -0.016071 0.108368 21.146134 25.640181 6.057081 6.458371 21.310017 -6.381791 16.488203 0.637247 7 H 2.133917 7.396606 12.197339 0.134002 1.242180 0.95956419E+01 0.97625686E+02 1.840992 1.760476 -1.315572 2.266283 0.994863 3.482540 9.613165 0.497048 1.211205 -0.725809 0.028345 0.023552 -0.021463 0.042647 0.005844 -0.008573 -0.007785 0.000513 -0.003849 -0.009621 -0.005196 0.014817 1.852265 1.905904 0.343902 -0.124877 1.729835 -0.266495 1.921056 0.000242 8 H 10.245737 5.417001 12.334891 0.127400 1.192868 0.90851525E+01 0.90789831E+02 1.767545 1.693974 -1.060533 2.379778 0.997371 3.360831 9.067398 0.517474 1.184438 -0.732990 -0.033902 -0.009046 -0.017980 0.039427 0.010666 0.004791 0.000752 0.015443 -0.013181 -0.011341 -0.005049 0.016390 1.785894 2.008662 0.236419 0.245547 1.494883 -0.011039 1.854138 -0.000223 9 H 1.076852 5.334767 15.533378 0.127209 1.212408 0.91216322E+01 0.91282005E+02 1.790893 1.700404 -1.101059 2.358165 0.997621 3.363674 9.093212 0.514909 1.188675 -0.732045 0.009943 -0.010258 0.035829 0.038572 0.000612 -0.000100 -0.010041 0.002528 0.033360 -0.011356 -0.004264 0.015619 1.827215 1.767008 0.046579 0.276563 1.553092 -0.209727 2.161545 -0.000403 10 H -0.965499 4.005560 15.556579 0.105295 1.260525 0.97803903E+01 0.98364912E+02 1.772100 1.706078 -0.716894 2.527431 0.999528 3.260399 8.484428 0.545694 1.116022 -0.752983 0.019840 -0.011961 0.027547 0.035993 -0.005732 0.000952 0.001748 0.001837 0.015516 -0.008666 0.003148 0.005518 1.791224 1.772435 -0.110627 0.206522 1.655146 -0.347054 1.946090 0.000033 11 H 9.855614 3.799227 14.184379 0.103662 1.253699 0.97822811E+01 0.98691727E+02 1.777885 1.713153 -0.825954 2.475495 0.998963 3.354990 8.832508 0.539612 1.125080 -0.749155 -0.011542 -0.024222 -0.028467 0.039119 -0.003858 0.004246 0.008269 -0.006372 -0.003630 -0.011156 0.001197 0.009960 1.807947 1.827753 0.327382 0.042873 1.865449 0.267090 1.730639 0.000012 12 H 8.179589 3.050147 15.410742 0.145702 1.122733 0.83511663E+01 0.81894184E+02 1.705763 1.628342 -1.185687 2.331408 0.996496 3.320102 8.936798 0.524596 1.190626 -0.730441 0.019616 -0.033631 -0.003185 0.039063 -0.009960 -0.000544 0.004302 -0.003287 -0.030571 -0.011542 -0.004163 0.015705 1.728535 1.893400 -0.198219 -0.199585 1.924593 0.053051 1.367612 -0.000185 13 H 4.513813 4.546812 16.280796 0.114138 1.227964 0.91729419E+01 0.92667211E+02 1.847759 1.733264 -1.292498 2.260303 0.995970 3.605421 10.053813 0.493670 1.228151 -0.720269 -0.049012 -0.009893 0.010203 0.051031 0.005497 -0.008589 0.000949 0.021354 -0.012544 -0.011676 -0.005553 0.017229 1.900925 2.468712 0.032095 -0.103633 1.809074 -0.049852 1.424989 -0.000212 14 H 7.512314 7.045241 15.738877 0.127340 1.337449 0.10149431E+02 0.10482127E+03 1.957175 1.828136 -1.155625 2.343616 0.996515 3.476771 9.700537 0.480277 1.234829 -0.721605 0.017036 0.043977 -0.003816 0.047316 0.009503 -0.000745 -0.008435 -0.012519 -0.031588 -0.013938 -0.004806 0.018744 2.009395 1.820603 0.264584 -0.075952 2.622601 0.159221 1.584980 -0.000530 15 H 1.995237 14.872456 12.661369 0.134040 1.241945 0.95932225E+01 0.97594267E+02 1.840719 1.760222 -1.315566 2.266311 0.994866 3.482070 9.611323 0.497101 1.211161 -0.725820 -0.028348 0.023576 0.021462 0.042662 -0.005844 -0.008579 0.007785 0.000492 -0.003905 -0.009636 -0.005185 0.014820 1.851987 1.905610 -0.343834 -0.124874 1.729591 0.266451 1.920760 0.000201 16 H 5.525017 12.892851 12.523817 0.127392 1.192938 0.90857975E+01 0.90797732E+02 1.767605 1.694027 -1.060452 2.379811 0.997371 3.360885 9.067565 0.517470 1.184428 -0.732993 0.033900 -0.009039 0.017977 0.039422 -0.010662 0.004797 -0.000740 0.015435 -0.013173 -0.011343 -0.005041 0.016384 1.785955 2.008737 -0.236434 0.245566 1.494934 0.011035 1.854195 -0.000231 17 H 3.052302 12.810617 9.325330 0.127207 1.212574 0.91232248E+01 0.91302304E+02 1.791086 1.700576 -1.101204 2.358089 0.997620 3.363897 9.094155 0.514870 1.188708 -0.732037 -0.009933 -0.010247 -0.035834 0.038571 -0.000612 -0.000104 0.010037 0.002516 0.033371 -0.011349 -0.004272 0.015620 1.827416 1.767187 -0.046589 0.276614 1.553250 0.209761 2.161812 0.000399 18 H 5.094653 11.481410 9.302129 0.105310 1.260455 0.97796658E+01 0.98355453E+02 1.772012 1.705999 -0.716870 2.527451 0.999528 3.260242 8.483827 0.545716 1.116001 -0.752989 -0.019847 -0.011963 -0.027544 0.035996 0.005733 0.000955 -0.001749 0.001828 0.015505 -0.008665 0.003151 0.005515 1.791133 1.772326 0.110614 0.206494 1.655086 0.347035 1.945987 0.000018 19 H 5.915140 11.275077 10.674329 0.103684 1.253418 0.97793536E+01 0.98653298E+02 1.777501 1.712801 -0.825757 2.475592 0.998965 3.354565 8.830549 0.539722 1.124954 -0.749188 0.011536 -0.024229 0.028472 0.039125 0.003853 0.004248 -0.008274 -0.006379 -0.003640 -0.011159 0.001192 0.009966 1.807546 1.827325 -0.327273 0.042884 1.865043 -0.267012 1.730270 0.000007 20 H 7.591165 10.525997 9.447966 0.145788 1.122107 0.83451079E+01 0.81818612E+02 1.705052 1.627695 -1.185259 2.331700 0.996503 3.318807 8.931961 0.524735 1.190544 -0.730466 -0.019624 -0.033657 0.003193 0.039091 0.009971 -0.000537 -0.004313 -0.003330 -0.030552 -0.011545 -0.004173 0.015718 1.727801 1.892540 0.198135 -0.199447 1.923750 -0.053031 1.367112 -0.000255 21 H -0.384659 12.022662 8.577912 0.114174 1.227744 0.91710463E+01 0.92644351E+02 1.847659 1.733182 -1.292573 2.260339 0.995970 3.605022 10.052880 0.493635 1.228289 -0.720241 0.049044 -0.009917 -0.010215 0.051069 -0.005522 -0.008592 -0.000952 0.021319 -0.012534 -0.011685 -0.005539 0.017224 1.900816 2.468530 -0.032075 -0.103622 1.808988 0.049842 1.424928 0.000717 22 H 8.258440 14.521091 9.119831 0.127452 1.336924 0.10144602E+02 0.10476014E+03 1.956795 1.827808 -1.155383 2.343824 0.996520 3.475910 9.697982 0.480272 1.234973 -0.721575 -0.017064 0.043990 0.003828 0.047339 -0.009520 -0.000742 0.008449 -0.012516 -0.031570 -0.013948 -0.004810 0.018758 2.008994 1.820257 -0.264509 -0.075929 2.622017 -0.159164 1.584709 0.000517 23 H 8.379919 7.555094 4.375133 0.134040 1.241940 0.95931528E+01 0.97593163E+02 1.840696 1.760201 -1.315568 2.266308 0.994866 3.482053 9.611187 0.497111 1.211140 -0.725825 -0.028348 -0.023575 0.021462 0.042662 0.005843 -0.008580 -0.007784 0.000493 -0.003907 -0.009636 -0.005184 0.014820 1.851963 1.905586 0.343828 -0.124873 1.729570 -0.266445 1.920732 -0.000199 24 H 0.268099 9.534699 4.237581 0.127390 1.192965 0.90860883E+01 0.90801674E+02 1.767660 1.694077 -1.060457 2.379809 0.997371 3.360928 9.067834 0.517450 1.184460 -0.732986 0.033899 0.009039 0.017977 0.039422 0.010661 0.004796 0.000739 0.015435 -0.013172 -0.011342 -0.005040 0.016382 1.786012 2.008805 0.236446 0.245578 1.494976 -0.011036 1.854255 0.000231 25 H 9.436984 9.616933 1.039094 0.127208 1.212535 0.91227928E+01 0.91296209E+02 1.790983 1.700484 -1.101207 2.358084 0.997620 3.363834 9.093671 0.514911 1.188636 -0.732054 -0.009932 0.010247 -0.035833 0.038570 0.000613 -0.000105 -0.010038 0.002516 0.033377 -0.011350 -0.004273 0.015623 1.827309 1.767083 0.046583 0.276587 1.553169 -0.209742 2.161674 -0.000398 26 H 11.479335 10.946140 1.015893 0.105318 1.260332 0.97784019E+01 0.98338892E+02 1.771834 1.705836 -0.716846 2.527460 0.999529 3.260130 8.483180 0.545771 1.115932 -0.753006 -0.019847 0.011963 -0.027544 0.035996 -0.005734 0.000956 0.001748 0.001828 0.015514 -0.008667 0.003150 0.005517 1.790949 1.772143 -0.110595 0.206469 1.654918 -0.346976 1.945786 -0.000019 27 H 0.658222 11.152473 2.388093 0.103680 1.253485 0.97800800E+01 0.98663144E+02 1.777623 1.712912 -0.825766 2.475591 0.998965 3.354651 8.831089 0.539678 1.125017 -0.749172 0.011536 0.024229 0.028472 0.039125 -0.003854 0.004247 0.008273 -0.006378 -0.003641 -0.011158 0.001193 0.009965 1.807673 1.827457 0.327309 0.042879 1.865183 0.267036 1.730379 -0.000008 28 H 2.334247 11.901553 1.161730 0.145786 1.122113 0.83452030E+01 0.81820151E+02 1.705095 1.627734 -1.185239 2.331712 0.996503 3.318831 8.932192 0.524712 1.190588 -0.730456 -0.019624 0.033658 0.003194 0.039092 -0.009971 -0.000537 0.004313 -0.003330 -0.030553 -0.011545 -0.004172 0.015717 1.727846 1.892592 -0.198141 -0.199456 1.923802 0.053031 1.367143 0.000254 29 H 6.000023 10.404888 0.291676 0.114171 1.227750 0.91710884E+01 0.92644738E+02 1.847652 1.733176 -1.292576 2.260337 0.995970 3.605019 10.052819 0.493640 1.228275 -0.720244 0.049044 0.009917 -0.010214 0.051069 0.005522 -0.008592 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0.517452 1.184479 -0.732981 -0.033903 0.009046 -0.017980 0.039427 -0.010666 0.004791 -0.000752 0.015441 -0.013179 -0.011341 -0.005049 0.016389 1.785946 2.008723 -0.236430 0.245558 1.494921 0.011040 1.854194 0.000223 33 H 7.461534 2.141083 7.247142 0.127211 1.212413 0.91216795E+01 0.91282663E+02 1.790904 1.700414 -1.101060 2.358166 0.997621 3.363676 9.093248 0.514905 1.188682 -0.732044 0.009943 0.010258 0.035829 0.038572 -0.000612 -0.000099 0.010041 0.002528 0.033358 -0.011356 -0.004263 0.015619 1.827227 1.767019 -0.046579 0.276567 1.553101 0.209729 2.161561 0.000405 34 H 5.419183 3.470290 7.270343 0.105296 1.260503 0.97801531E+01 0.98361719E+02 1.772059 1.706041 -0.716902 2.527427 0.999528 3.260381 8.484287 0.545709 1.116001 -0.752988 0.019839 0.011961 0.027547 0.035993 0.005732 0.000952 -0.001747 0.001836 0.015515 -0.008665 0.003148 0.005517 1.791182 1.772394 0.110623 0.206514 1.655111 0.347041 1.946042 -0.000031 35 H 4.598696 3.676623 5.898143 0.103666 1.253673 0.97820141E+01 0.98688199E+02 1.777846 1.713118 -0.825950 2.475497 0.998963 3.354959 8.832342 0.539625 1.125064 -0.749159 -0.011543 0.024222 -0.028467 0.039119 0.003858 0.004246 -0.008270 -0.006372 -0.003630 -0.011157 0.001196 0.009960 1.807906 1.827710 -0.327369 0.042870 1.865407 -0.267080 1.730600 -0.000011 36 H 2.922671 4.425703 7.124506 0.145705 1.122724 0.83510650E+01 0.81892733E+02 1.705734 1.628316 -1.185690 2.331405 0.996496 3.320080 8.936639 0.524609 1.190602 -0.730447 0.019616 0.033630 -0.003185 0.039063 0.009960 -0.000544 -0.004303 -0.003287 -0.030570 -0.011542 -0.004163 0.015705 1.728504 1.893363 0.198214 -0.199579 1.924558 -0.053050 1.367592 0.000186 37 H 10.898495 2.929038 7.994560 0.114139 1.227970 0.91729925E+01 0.92667860E+02 1.847765 1.733269 -1.292504 2.260300 0.995970 3.605429 10.053846 0.493669 1.228152 -0.720269 -0.049011 0.009893 0.010203 0.051030 -0.005497 -0.008589 -0.000949 0.021354 -0.012543 -0.011676 -0.005553 0.017229 1.900931 2.468721 -0.032096 -0.103633 1.809080 0.049853 1.424993 0.000212 38 H 2.255396 0.430609 7.452641 0.127334 1.337512 0.10150084E+02 0.10483053E+03 1.957309 1.828252 -1.155621 2.343619 0.996516 3.476870 9.701182 0.480235 1.234906 -0.721588 0.017036 -0.043978 -0.003817 0.047316 -0.009503 -0.000745 0.008433 -0.012517 -0.031590 -0.013938 -0.004805 0.018742 2.009536 1.820726 -0.264610 -0.075961 2.622806 -0.159241 1.585075 0.000533 39 C 3.021060 6.926674 14.660009 0.558213 24.418404 0.27190438E+03 0.57416348E+04 7.833705 5.850286 -0.143288 2.000474 0.999282 22.973550 64.661884 0.614494 0.472030 -1.021153 0.040481 0.003257 0.038013 0.055626 -0.076535 -0.033723 0.025345 -0.073741 -0.056899 -0.079841 -0.027053 0.106894 9.693577 12.362452 2.880028 4.778538 6.252128 0.491813 10.466150 -0.000010 40 C 1.779216 6.439398 13.971091 -0.001163 39.151570 0.42853535E+03 0.99596999E+04 9.995376 6.855191 -0.019440 2.000492 0.999114 26.940000 75.043836 0.640859 0.411229 -1.076005 -0.035328 -0.014116 -0.017833 0.042016 -0.004194 -0.008382 -0.008259 -0.005383 0.013956 -0.014294 0.002020 0.012274 13.045035 16.484478 4.203859 6.161709 7.702640 -0.295922 14.947986 -0.005360 41 C 1.508178 6.858345 12.667832 -0.114350 35.594819 0.44200938E+03 0.10468815E+05 9.532587 7.103895 -0.122590 1.931285 0.999394 29.757117 86.783741 0.604014 0.428147 -1.053397 -0.008244 -0.009456 0.008020 0.014890 -0.012368 -0.031560 0.011724 -0.036527 -0.071705 -0.047916 0.005888 0.042028 11.457165 11.752117 1.775970 5.342241 6.466196 -1.403986 16.153181 -0.001348 42 C 0.313049 6.479020 12.062274 -0.009117 39.276405 0.41900146E+03 0.96657245E+04 9.952045 6.730170 0.059654 2.026355 0.999257 26.698417 73.650575 0.654967 0.405385 -1.081848 0.002096 -0.011822 0.038867 0.040679 0.003662 -0.003836 -0.002285 0.014533 -0.019463 -0.007999 -0.004351 0.012350 13.064012 10.728946 1.782308 3.532409 7.575609 -4.119756 20.887482 -0.000343 43 C -0.581555 5.673871 12.754340 -0.155345 35.012141 0.44871267E+03 0.10653736E+05 9.359778 7.121847 -0.071714 1.943891 0.999405 30.042018 87.349296 0.608589 0.423885 -1.057413 0.012465 0.022824 -0.010917 0.028205 -0.006568 0.006976 0.037108 0.013599 -0.076856 -0.051398 0.020600 0.030797 10.924097 9.389040 2.684278 -1.022303 7.621251 -4.155639 15.761999 0.000953 44 C -0.316137 5.237132 14.037547 0.097184 37.061446 0.39991386E+03 0.91479972E+04 9.700361 6.674956 -0.143524 1.966408 0.999074 26.051023 72.321677 0.640892 0.417793 -1.070262 -0.023187 -0.000099 0.018071 0.029397 0.025172 -0.017712 -0.017503 -0.004138 -0.010899 -0.023616 -0.017340 0.040956 12.479799 16.607731 5.085931 -1.900234 8.036527 -3.134891 12.795141 0.000462 45 C 0.879615 5.626175 14.651060 -0.159199 35.718392 0.45471391E+03 0.10822513E+05 9.464471 7.149733 0.077108 1.989549 0.999628 30.083818 87.323242 0.610441 0.421573 -1.059802 0.014541 0.018258 -0.008311 0.024777 -0.035251 -0.005387 0.001789 -0.022276 0.060220 -0.047167 0.017876 0.029291 11.201613 16.108416 4.603003 2.153373 7.790943 -0.998308 9.705481 -0.000308 46 C -0.010990 6.902751 10.665380 0.600233 22.981142 0.25369095E+03 0.52624240E+04 7.540559 5.660939 -0.011502 2.057694 0.999626 22.100169 61.554294 0.623336 0.473700 -1.020746 -0.016723 0.019786 -0.052519 0.058561 -0.038417 -0.028859 0.060052 -0.099218 -0.210814 -0.094015 -0.026819 0.120834 9.268177 7.074598 0.402844 2.101606 5.665076 -3.065040 15.064857 -0.000197 47 C 10.284622 4.469362 14.774359 -0.057237 27.730225 0.35606115E+03 0.79404533E+04 7.949944 6.178903 0.035420 2.018205 0.999169 27.007035 74.909138 0.683055 0.402096 -1.076654 -0.037507 0.082037 0.012368 0.091049 -0.040518 -0.005904 0.026844 0.017321 -0.034168 -0.045753 -0.008738 0.054490 9.714628 13.694654 1.819302 -3.672492 7.416152 -1.226400 8.033079 -0.000180 48 C 8.067673 5.098081 15.498576 0.230601 33.418096 0.34866548E+03 0.77096562E+04 9.050342 6.270240 0.189160 2.082050 0.999605 24.660194 67.388001 0.655072 0.422854 -1.066662 0.058813 0.002815 -0.012267 0.060145 -0.004469 -0.008373 0.000065 0.038268 -0.031799 -0.014690 -0.012112 0.026803 11.629435 18.073286 0.929010 -4.410541 10.813281 0.198445 6.001737 -0.002913 49 C 7.602233 3.788312 15.563706 -0.216240 36.166280 0.46876376E+03 0.11215938E+05 9.471578 7.214749 0.032382 1.969604 0.999551 30.528460 88.174135 0.614759 0.416409 -1.065554 -0.026377 -0.028291 0.012164 0.040548 -0.018374 0.011977 0.000752 0.010383 0.067414 -0.031510 0.003811 0.027698 11.249701 15.064910 4.057650 -2.876042 13.079861 -0.903028 5.604332 0.002941 50 C 6.246507 3.604705 15.863999 -0.015200 38.605896 0.41466636E+03 0.95300644E+04 9.807810 6.684010 0.121710 2.047345 0.999256 26.518728 72.748343 0.659633 0.404024 -1.083988 0.037986 0.018317 -0.006365 0.042649 -0.005187 0.005062 0.001317 0.022087 0.012579 -0.014616 0.001905 0.012711 12.802719 12.940566 3.676458 -2.040595 20.038519 -0.977027 5.429071 -0.002957 51 C 5.434489 4.691395 16.095185 0.033476 29.928724 0.36018959E+03 0.81142988E+04 8.523208 6.437849 0.025520 2.011747 0.999640 27.127044 77.435674 0.630093 0.431501 -1.050185 0.027442 0.045646 -0.006793 0.053691 0.024402 0.015689 -0.016970 0.052173 0.167120 -0.067374 0.006613 0.060762 10.021891 9.864251 -0.419358 -0.698306 15.676303 0.472281 4.525118 -0.000518 52 C 7.184297 6.153970 15.769039 -0.017731 30.260814 0.36756640E+03 0.83110795E+04 8.522027 6.452463 0.080581 2.028644 0.999492 27.441364 78.124524 0.637732 0.424763 -1.055781 -0.056970 0.001684 0.016946 0.059460 0.042213 0.025740 -0.020962 -0.015855 0.183770 -0.081308 0.012321 0.068987 9.974104 13.765020 -1.407354 -2.595239 10.767273 1.507743 5.390020 0.000084 53 C 5.687697 2.226009 16.001053 0.603547 22.366722 0.24791110E+03 0.51139235E+04 7.393750 5.598825 -0.040163 2.052310 0.999489 21.939748 60.973796 0.626208 0.474165 -1.020309 -0.020258 -0.048416 -0.000327 0.052485 -0.015614 0.025604 0.021748 0.046524 0.348651 -0.090103 -0.032113 0.122216 9.009114 8.091801 2.775405 -0.786423 14.491091 -1.060882 4.444449 -0.000182 54 C 1.108094 14.402524 10.198699 0.558187 24.419001 0.27191645E+03 0.57419364E+04 7.833730 5.850363 -0.143216 2.000488 0.999282 22.973869 64.662417 0.614500 0.472021 -1.021160 -0.040404 0.003355 -0.038023 0.055583 0.076536 -0.033707 -0.025392 -0.073703 -0.056901 -0.079813 -0.027093 0.106906 9.693495 12.362067 -2.880122 4.778342 6.252224 -0.491946 10.466195 -0.000274 55 C 2.349938 13.915248 10.887617 -0.001097 39.149260 0.42851582E+03 0.99591154E+04 9.994965 6.855041 -0.019220 2.000570 0.999115 26.939182 75.040648 0.640867 0.411230 -1.076007 0.035370 -0.014053 0.017773 0.042005 0.004189 -0.008357 0.008222 -0.005403 0.014016 -0.014258 0.002012 0.012246 13.044274 16.483123 -4.203657 6.161200 7.702415 0.295850 14.947285 0.004281 56 C 2.620976 14.334195 12.190876 -0.114221 35.588722 0.44192772E+03 0.10466312E+05 9.531320 7.103115 -0.122337 1.931396 0.999394 29.753829 86.769462 0.604068 0.428132 -1.053414 0.008277 -0.009391 -0.008021 0.014867 0.012389 -0.031540 -0.011769 -0.036623 -0.071808 -0.047932 0.005835 0.042096 11.455473 11.750190 -1.775650 5.341203 6.465420 1.403867 16.150808 -0.000514 57 C 3.816105 13.954870 12.796434 -0.009083 39.273581 0.41897729E+03 0.96649821E+04 9.951446 6.729903 0.059903 2.026439 0.999258 26.697547 73.646342 0.654994 0.405376 -1.081859 -0.002090 -0.011786 -0.038890 0.040691 -0.003639 -0.003789 0.002288 0.014523 -0.019528 -0.008009 -0.004316 0.012325 13.063048 10.728003 -1.782166 3.531858 7.575360 4.119710 20.885781 0.000003 58 C 4.710709 13.149721 12.104368 -0.155408 35.012455 0.44872131E+03 0.10653968E+05 9.359717 7.121838 -0.071440 1.943968 0.999406 30.042510 87.350186 0.608601 0.423876 -1.057421 -0.012454 0.022825 0.010900 0.028194 0.006577 0.007000 -0.037088 0.013605 -0.076853 -0.051386 0.020610 0.030776 10.923929 9.388804 -2.684167 -1.022005 7.621296 4.155567 15.761688 0.000493 59 C 4.445291 12.712982 10.821161 0.097185 37.059717 0.39990348E+03 0.91476844E+04 9.699989 6.674847 -0.143446 1.966437 0.999074 26.050656 72.319949 0.640902 0.417791 -1.070265 0.023201 -0.000079 -0.018073 0.029409 -0.025185 -0.017712 0.017495 -0.004161 -0.010887 -0.023634 -0.017327 0.040961 12.478995 16.606111 -5.085414 -1.899507 8.036205 3.134614 12.794669 0.000451 60 C 3.249539 13.102025 10.207648 -0.159192 35.717484 0.45470498E+03 0.10822257E+05 9.464296 7.149658 0.077178 1.989575 0.999629 30.083681 87.322918 0.610444 0.421572 -1.059802 -0.014499 0.018324 0.008284 0.024791 0.035252 -0.005409 -0.001832 -0.022344 0.060254 -0.047183 0.017848 0.029335 11.201248 16.107396 -4.602795 2.153529 7.790859 0.998204 9.705489 0.000195 61 C 4.140144 14.378601 14.193328 0.600204 22.981450 0.25369662E+03 0.52625453E+04 7.540518 5.660937 -0.011353 2.057743 0.999626 22.100065 61.553045 0.623350 0.473689 -1.020757 0.016860 0.019832 0.052469 0.058571 0.038446 -0.028840 -0.060048 -0.099258 -0.210803 -0.093999 -0.026858 0.120857 9.268096 7.074216 -0.402920 2.100906 5.665347 3.065536 15.064726 -0.000115 62 C 5.486132 11.945212 10.084349 -0.057259 27.729629 0.35606193E+03 0.79404102E+04 7.949676 6.178841 0.035594 2.018262 0.999169 27.006379 74.905036 0.683076 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10.021871 -0.530362 30.996625 0.47878347E+03 0.11185002E+05 7.830741 6.731565 0.399940 2.171924 0.999198 27.252460 70.701355 0.738729 0.354915 -1.141840 -0.010903 -0.004458 0.020563 0.023698 -0.007597 -0.050643 0.000737 -0.065043 -0.012742 -0.069922 0.029734 0.040189 8.787194 6.271775 0.776119 -0.641141 7.039604 -3.049469 13.050203 0.050038 107 O 9.327942 5.479798 15.194802 -0.190033 27.618653 0.30556454E+03 0.63609232E+04 7.347188 5.333565 0.389635 2.246761 0.999327 22.315218 54.108990 0.842802 0.349111 -1.150048 -0.017305 -0.179458 -0.022207 0.181653 -0.076708 -0.081222 0.027248 0.175143 -0.265458 -0.115271 -0.071976 0.187247 9.542264 17.180805 0.010899 -5.030760 5.285600 0.256316 6.160386 -0.000305 108 O 4.442460 2.170239 16.200254 -0.537377 32.088399 0.50119201E+03 0.11832184E+05 8.004912 6.887794 0.392525 2.167710 0.999115 27.377181 71.183340 0.730900 0.354967 -1.142856 0.015031 0.007004 -0.007930 0.018381 0.025137 -0.002067 0.007388 0.089767 0.121523 -0.072219 0.031187 0.041031 9.010060 10.133052 3.778872 -0.846460 11.102982 -1.201591 5.794146 0.048938 109 O 6.484741 1.273586 15.938575 -0.520632 30.166570 0.45821161E+03 0.10591423E+05 7.685793 6.583983 0.407997 2.179509 0.999156 26.963146 69.664185 0.746922 0.354767 -1.141539 -0.013573 0.013384 -0.007211 0.020381 -0.035468 0.020108 0.006677 -0.070201 0.120422 -0.073886 0.029662 0.044223 8.650719 6.320221 0.242096 -0.403762 14.114797 -0.791496 5.517138 -0.047016 110 O 0.970327 13.995539 8.984766 -0.545103 35.165742 0.52786777E+03 0.12637553E+05 8.601909 7.092656 0.162120 2.094490 0.997713 27.707792 72.792987 0.715887 0.357375 -1.139753 -0.009503 0.010701 0.033659 0.036576 0.013065 0.027284 -0.002151 -0.007446 0.111349 -0.039687 -0.008183 0.047870 10.204519 11.040313 -0.061033 4.965882 7.345089 -0.573802 12.228156 0.066294 111 O 0.314481 0.210968 10.758186 -0.567690 26.590157 0.43582220E+03 0.99422977E+04 6.860148 6.331731 0.656869 2.231062 0.999619 27.849661 71.337227 0.778327 0.344959 -1.150288 0.017549 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7.345500 5.332630 0.390085 2.246969 0.999327 22.312586 54.099127 0.842905 0.349098 -1.150066 0.017268 -0.179428 0.022200 0.181619 0.076676 -0.081217 -0.027249 0.175137 -0.265470 -0.115273 -0.071952 0.187225 9.539612 17.175499 -0.010734 -5.028957 5.284516 -0.256319 6.158821 0.000766 115 O -0.313306 9.646089 8.658454 -0.537069 32.081992 0.50111161E+03 0.11829893E+05 8.004280 6.887729 0.391956 2.167574 0.999115 27.374545 71.176898 0.730821 0.355017 -1.142808 -0.015286 0.007020 0.008041 0.018644 -0.025092 -0.002103 -0.007338 0.089349 0.120919 -0.071911 0.031082 0.040829 9.008946 10.131555 -3.777455 -0.846030 11.101382 1.201070 5.793901 0.049978 116 O 9.286013 8.749436 8.920133 -0.519927 30.141940 0.45771800E+03 0.10576942E+05 7.680974 6.579817 0.409157 2.180068 0.999154 26.951498 69.619232 0.747280 0.354700 -1.141617 0.013371 0.013077 0.007254 0.020060 0.035471 0.020086 -0.006727 -0.070016 0.120600 -0.073852 0.029580 0.044272 8.645238 6.316239 -0.241310 -0.403390 14.105810 0.790865 5.513666 -0.046620 117 O 7.355009 8.432011 0.698530 -0.545105 35.165347 0.52786125E+03 0.12637348E+05 8.601804 7.092578 0.162110 2.094485 0.997713 27.707836 72.792779 0.715896 0.357371 -1.139757 -0.009503 -0.010701 0.033659 0.036575 -0.013070 0.027282 0.002150 -0.007452 0.111360 -0.039692 -0.008179 0.047872 10.204374 11.040134 0.061025 4.965791 7.345001 0.573772 12.227988 -0.066293 118 O 6.699163 7.264882 2.471950 -0.567693 26.589683 0.43581209E+03 0.99420035E+04 6.860041 6.331634 0.656873 2.231064 0.999619 27.849558 71.336599 0.778337 0.344956 -1.150291 0.017550 0.008510 0.016197 0.025352 -0.015544 -0.080957 -0.000393 -0.065984 -0.187305 -0.119019 0.045954 0.073065 7.068639 8.037676 2.160048 -0.119377 6.665105 -0.797074 6.503136 -0.000089 119 O 0.043271 8.333629 6.313117 -0.541685 31.627161 0.48960745E+03 0.11500926E+05 7.939206 6.802299 0.374551 2.159583 0.999069 27.479950 71.466641 0.735744 0.354401 -1.142357 -0.014838 -0.003657 -0.015351 0.021661 -0.023733 0.034683 0.039534 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71.177378 0.730820 0.355016 -1.142809 -0.015284 -0.007027 0.008044 0.018646 0.025091 -0.002102 0.007338 0.089351 0.120933 -0.071914 0.031081 0.040833 9.008975 10.131596 3.777458 -0.846032 11.101403 -1.201069 5.793926 -0.049977 123 O 4.029095 13.678114 0.633897 -0.519929 30.142947 0.45773601E+03 0.10577480E+05 7.681227 6.580014 0.409174 2.180076 0.999154 26.951577 69.620219 0.747256 0.354707 -1.141609 0.013367 -0.013078 0.007257 0.020059 -0.035469 0.020088 0.006725 -0.070018 0.120601 -0.073852 0.029579 0.044272 8.645550 6.316436 0.241382 -0.403409 14.106375 -0.790907 5.513839 0.046622 124 O 9.543509 0.956161 7.587706 -0.545213 35.167600 0.52789758E+03 0.12638443E+05 8.602190 7.092824 0.162262 2.094524 0.997714 27.708697 72.795835 0.715883 0.357372 -1.139756 0.009584 -0.010560 -0.033771 0.036658 0.013003 0.027279 -0.002162 -0.007709 0.111298 -0.039697 -0.008135 0.047832 10.204958 11.041326 -0.060864 4.966316 7.345022 -0.573479 12.228525 0.066770 125 O 10.199355 14.740732 5.814286 -0.567801 26.595115 0.43592617E+03 0.99452848E+04 6.861070 6.332541 0.656700 2.230968 0.999618 27.852041 71.346052 0.778265 0.344965 -1.150280 -0.017511 0.008660 -0.016252 0.025411 0.015574 -0.080961 0.000400 -0.065906 -0.187202 -0.118995 0.045939 0.073056 7.069755 8.039115 -2.160424 -0.119166 6.666073 0.797205 6.504078 0.000171 126 O 5.213647 0.857779 1.973119 -0.541830 31.631400 0.48964088E+03 0.11501876E+05 7.939804 6.802307 0.374493 2.159586 0.999067 27.480066 71.466825 0.735782 0.354377 -1.142379 0.014691 -0.003498 0.015134 0.021380 0.023778 0.034825 -0.039717 -0.004948 -0.087872 -0.072886 0.031876 0.041011 8.956579 8.467585 0.219812 3.678687 5.857590 1.055417 12.544561 0.050780 127 O 7.267553 -0.032296 1.735635 -0.530369 30.997162 0.47879402E+03 0.11185315E+05 7.830854 6.731659 0.399945 2.171925 0.999198 27.252615 70.702082 0.738720 0.354917 -1.141837 -0.010897 0.004457 0.020569 0.023700 0.007598 -0.050645 -0.000740 -0.065046 -0.012754 -0.069925 0.029732 0.040193 8.787328 6.271863 -0.776124 -0.641137 7.039689 3.049512 13.050433 -0.050043 128 O 4.071024 1.996052 6.908566 -0.190029 27.618883 0.30556660E+03 0.63609798E+04 7.347251 5.333598 0.389653 2.246770 0.999327 22.315174 54.109023 0.842795 0.349113 -1.150046 -0.017306 0.179457 -0.022208 0.181652 0.076707 -0.081222 -0.027248 0.175141 -0.265463 -0.115273 -0.071974 0.187246 9.542369 17.181024 -0.010898 -5.030840 5.285631 -0.256317 6.160452 0.000303 129 O 10.827142 5.305611 7.914018 -0.537372 32.088353 0.50119122E+03 0.11832160E+05 8.004898 6.887783 0.392514 2.167707 0.999115 27.377189 71.183319 0.730901 0.354966 -1.142857 0.015033 -0.006999 -0.007928 0.018381 -0.025136 -0.002067 -0.007388 0.089767 0.121522 -0.072218 0.031187 0.041031 9.010045 10.133033 -3.778868 -0.846454 11.102973 1.201582 5.794129 -0.048930 130 O 1.227823 6.202264 7.652339 -0.520624 30.165836 0.45819741E+03 0.10591003E+05 7.685631 6.583846 0.407998 2.179511 0.999156 26.962933 69.663114 0.746936 0.354763 -1.141544 -0.013580 -0.013381 -0.007209 0.020383 0.035467 0.020106 -0.006676 -0.070205 0.120412 -0.073884 0.029665 0.044220 8.650534 6.320088 -0.242060 -0.403748 14.114495 0.791472 5.517020 0.047017 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000104 The total net atomic charge of the unit cell is -0.000002 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= 206642 The rms potential error without charges in kcal/mol is= 4.14514 The rms potential error with partial charges in kcal/mol is= 0.94350 The RRMSE value at monopole order= 0.22762 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.95567 The RRMSE value at monopole order with cloud penetration is= 0.23055 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.66145 The RRMSE value at dipole order= 0.15957 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.64154 The RRMSE value at dipole order with cloud penetration= 0.15477 ****************************************************** 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.