160 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.229900 0.000000 0.000000 }, { 5.654834 14.141171 0.000000 }, { 4.453252 3.015322 17.715764 }] Ho 15.360269 0.932022 1.848463 2.107999 Ho 16.542725 1.732669 7.009419 2.107999 Ho 9.977717 16.224471 15.867301 2.107999 Ho 8.795261 15.423824 10.706345 2.107999 H 20.148662 6.409760 13.938763 0.119924 H 20.766978 8.496947 13.398432 0.106142 H 21.481031 9.283617 17.214408 0.101562 H 16.406725 4.175128 0.062005 0.101938 H 10.796307 1.366259 1.654652 0.109157 H 8.505069 1.231752 1.612135 0.107177 H 18.836360 16.280995 15.986705 0.103824 H 21.110887 16.400062 16.013279 0.122859 H 21.981858 13.516635 16.062883 0.113933 H 21.089117 11.474627 16.569554 0.115502 H 7.159734 10.086520 13.033488 0.111433 H 7.923417 12.136015 12.512644 0.110095 H 14.131901 2.335777 12.634883 0.119924 H 11.964340 2.536631 13.175214 0.106142 H 10.968780 2.165712 9.359238 0.101562 H 13.142909 1.965180 8.795877 0.101938 H 17.834121 6.131602 7.203230 0.109157 H 18.809745 8.209106 7.245747 0.107176 H 5.453579 7.219439 10.586941 0.103824 H 4.498497 5.151719 10.560367 0.122859 H 6.852408 3.272399 10.510763 0.113933 H 9.079913 3.343128 10.004092 0.115502 H 15.540744 15.761349 13.540158 0.111433 H 13.354206 15.813232 14.061002 0.110095 H 5.189324 10.746733 3.777001 0.119924 H 4.571008 8.659546 4.317332 0.106142 H 3.856955 7.872876 0.501356 0.101562 H 8.931261 12.981365 17.653759 0.101938 H 14.541679 15.790234 16.061112 0.109157 H 16.832917 15.924741 16.103629 0.107177 H 6.501626 0.875498 1.729059 0.103824 H 4.227099 0.756431 1.702485 0.122859 H 3.356128 3.639858 1.652881 0.113933 H 4.248869 5.681866 1.146210 0.115502 H 18.178252 7.069973 4.682276 0.111434 H 17.414569 5.020478 5.203120 0.110095 H 11.206085 14.820716 5.080881 0.119924 H 13.373646 14.619862 4.540550 0.106142 H 14.369206 14.990781 8.356526 0.101562 H 12.195077 15.191313 8.919887 0.101938 H 7.503865 11.024891 10.512534 0.109157 H 6.528241 8.947387 10.470017 0.107177 H 19.884407 9.937054 7.128823 0.103824 H 20.839489 12.004774 7.155397 0.122859 H 18.485578 13.884094 7.205001 0.113933 H 16.258073 13.813365 7.711672 0.115502 H 9.797242 1.395144 4.175606 0.111434 H 11.983780 1.343261 3.654762 0.110095 C 20.148239 5.124567 16.291417 0.677809 C 20.494355 6.520084 15.949502 -0.033440 C 20.440423 6.984741 14.608419 -0.087655 C 20.805664 8.238524 14.289535 -0.147390 C 21.231541 9.164184 15.224928 0.083129 C 21.223694 8.698944 16.537666 -0.148184 C 20.859032 7.435242 16.881352 -0.093158 C 12.650061 0.445561 -0.015944 0.680843 C 15.610851 3.341307 17.678561 -0.029466 C 10.378043 0.903617 0.963738 -0.099525 C 9.001648 0.802819 0.953108 -0.155747 C 8.357012 0.077589 -0.017716 0.079979 C 19.253174 16.715844 16.697108 -0.145820 C 20.620525 16.804330 16.693564 -0.089606 C 23.295415 14.393678 13.921047 0.690616 C 22.697989 13.063117 14.254104 -0.049958 C 22.061170 12.823731 15.448146 -0.097032 C 21.538472 11.589143 15.763487 -0.148582 C 21.673630 10.509188 14.893643 0.080527 C 7.070358 10.774672 13.653539 -0.146808 C 7.540892 11.996627 13.347057 -0.091559 C 15.325377 1.858980 10.282229 0.677809 C 13.901109 2.055759 10.624144 -0.033439 C 13.489693 2.278363 11.965227 -0.087655 C 12.189925 2.404758 12.284111 -0.147390 C 11.172310 2.353022 11.348718 0.083129 C 11.607205 2.187566 10.035980 -0.148184 C 12.915968 2.056948 9.692294 -0.093158 C 18.000706 4.068513 8.873826 0.680843 C 18.665882 5.409886 8.895085 -0.029464 C 18.418991 6.348188 7.894144 -0.099526 C 19.023636 7.588764 7.904774 -0.155747 C 19.936374 7.918041 8.875598 0.079979 C 4.895054 6.993880 9.876538 -0.145820 C 4.305199 5.757131 9.880082 -0.089606 C 5.550340 2.378388 12.652599 0.690616 C 7.007608 2.439071 12.319542 -0.049957 C 7.466331 2.941483 11.125500 -0.097032 C 8.806739 2.968415 10.810159 -0.148582 C 9.759309 2.441933 11.680003 0.080527 C 14.934970 16.099845 12.920107 -0.146808 C 13.625660 16.116658 13.226589 -0.091559 C 5.189747 12.031926 1.424347 0.677809 C 4.843631 10.636409 1.766262 -0.033440 C 4.897563 10.171752 3.107345 -0.087655 C 4.532322 8.917969 3.426229 -0.147390 C 4.106445 7.992309 2.490836 0.083128 C 4.114292 8.457549 1.178098 -0.148184 C 4.478954 9.721251 0.834412 -0.093158 C 8.234673 13.695610 0.015944 0.680843 C 9.727135 13.815186 0.037203 -0.029466 C 14.959943 16.252876 16.752026 -0.099525 C 16.336338 16.353674 16.762656 -0.155747 C 12.527722 14.063582 0.017716 0.079980 C 6.084812 0.440649 1.018656 -0.145820 C 4.717461 0.352163 1.022200 -0.089606 C 2.042571 2.762815 3.794717 0.690616 C 2.639997 4.093376 3.461660 -0.049958 C 3.276816 4.332762 2.267618 -0.097032 C 3.799514 5.567350 1.952277 -0.148582 C 3.664356 6.647305 2.822121 0.080527 C 18.267628 6.381821 4.062225 -0.146808 C 17.797094 5.159866 4.368707 -0.091559 C 10.012609 15.297513 7.433535 0.677810 C 11.436877 15.100734 7.091620 -0.033440 C 11.848293 14.878130 5.750537 -0.087655 C 13.148061 14.751735 5.431653 -0.147390 C 14.165676 14.803471 6.367046 0.083129 C 13.730781 14.968927 7.679784 -0.148184 C 12.422018 15.099545 8.023470 -0.093158 C 7.337280 13.087980 8.841938 0.680843 C 6.672104 11.746607 8.820679 -0.029465 C 6.918995 10.808305 9.821620 -0.099527 C 6.314350 9.567729 9.810990 -0.155747 C 5.401612 9.238452 8.840166 0.079980 C 20.442932 10.162613 7.839226 -0.145820 C 21.032787 11.399362 7.835682 -0.089606 C 19.787646 14.778105 5.063165 0.690616 C 18.330378 14.717422 5.396222 -0.049958 C 17.871655 14.215010 6.590264 -0.097032 C 16.531247 14.188078 6.905605 -0.148582 C 15.578677 14.714560 6.035761 0.080527 C 10.403016 1.056648 4.795657 -0.146808 C 11.712326 1.039835 4.489175 -0.091559 O 20.155035 4.801238 17.490774 -0.753045 O 23.438455 15.208263 14.863526 -0.704098 O 13.197759 0.804035 1.068261 -0.720411 O 8.460402 14.559997 12.771294 -0.689441 O 20.640869 12.847889 2.363283 -0.637655 O 17.694110 3.182369 16.661676 -0.655870 O 15.623069 1.732619 9.082872 -0.753045 O 4.740876 2.548027 11.710120 -0.704098 O 17.464499 3.693069 7.789621 -0.720412 O 10.904124 16.214656 13.802352 -0.689441 O 3.518003 1.253899 6.494599 -0.637655 O 18.039948 3.416538 9.911970 -0.655870 O 5.182951 12.355255 0.224990 -0.753045 O 1.899531 1.948230 2.852238 -0.704098 O 12.140227 16.352458 16.647503 -0.720411 O 16.877584 2.596496 4.944470 -0.689441 O 4.697117 4.308604 15.352481 -0.637655 O 7.643876 13.974124 1.054088 -0.655870 O 9.714917 15.423874 8.632892 -0.753045 O 20.597110 14.608466 6.005644 -0.704098 O 7.873487 13.463424 9.926143 -0.720412 O 14.433862 0.941837 3.913412 -0.689441 O 21.819983 15.902594 11.221165 -0.637655 O 7.298038 13.739955 7.803794 -0.655870 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 Ho 15.360269 0.932022 1.848463 2.107999 115.988515 0.20852526E+04 0.64298869E+05 15.727892 12.185133 2.197116 2.475233 0.999804 68.208531 151.379035 0.743923 0.267013 -1.341869 0.010756 0.003147 0.021933 0.024630 -0.072539 -0.024726 -0.027807 -0.040730 -0.197148 -0.092576 -0.015941 0.108517 20.891003 21.018302 5.276275 -1.517611 16.979155 0.381456 24.675552 -0.000008 2 Ho 16.542725 1.732669 7.009419 2.107999 115.988551 0.20852533E+04 0.64298897E+05 15.727896 12.185135 2.197116 2.475233 0.999804 68.208539 151.379060 0.743923 0.267013 -1.341869 -0.006916 -0.008818 -0.021934 0.024631 -0.066580 -0.034999 -0.012634 -0.070532 -0.197147 -0.092575 -0.015941 0.108517 20.891008 21.174055 5.213993 -0.209294 16.823412 -1.550758 24.675557 -0.000008 3 Ho 9.977717 16.224471 15.867301 2.107999 115.988527 0.20852528E+04 0.64298879E+05 15.727893 12.185134 2.197116 2.475233 0.999804 68.208536 151.379048 0.743923 0.267013 -1.341869 -0.010755 -0.003147 -0.021933 0.024630 -0.072539 -0.024726 -0.027807 -0.040730 -0.197148 -0.092575 -0.015941 0.108517 20.891004 21.018303 5.276275 -1.517610 16.979154 0.381456 24.675555 -0.000009 4 Ho 8.795261 15.423824 10.706345 2.107999 115.988516 0.20852525E+04 0.64298868E+05 15.727892 12.185133 2.197116 2.475233 0.999804 68.208533 151.379039 0.743924 0.267013 -1.341869 0.006916 0.008819 0.021935 0.024632 -0.066580 -0.035000 -0.012634 -0.070532 -0.197148 -0.092575 -0.015941 0.108517 20.891003 21.174052 5.213991 -0.209294 16.823409 -1.550758 24.675550 -0.000008 5 H 20.148662 6.409760 13.938763 0.119924 1.067240 0.74648307E+01 0.71195643E+02 1.656307 1.545337 -0.835653 2.487581 0.999497 3.217335 8.547668 0.535322 1.199659 -0.728879 -0.013563 -0.024214 -0.029428 0.040451 0.006548 0.005852 0.005244 -0.013126 0.035331 -0.015628 -0.000466 0.016094 1.723331 1.364255 0.238243 0.200497 1.912632 0.362998 1.893105 -0.000001 6 H 20.766978 8.496947 13.398432 0.106142 1.158440 0.82062476E+01 0.80369386E+02 1.763348 1.629133 -0.912266 2.439311 0.998554 3.419279 9.291045 0.515656 1.212830 -0.724834 -0.004145 0.007808 -0.031935 0.033136 0.006098 0.004874 -0.000482 -0.016719 0.028246 -0.015959 0.005423 0.010536 1.839484 1.344420 0.113930 0.053758 1.729139 -0.323822 2.444894 0.000001 7 H 21.481031 9.283617 17.214408 0.101562 1.201688 0.87382674E+01 0.87134795E+02 1.815439 1.687284 -1.055790 2.366882 0.996846 3.574026 9.873351 0.502756 1.221751 -0.721843 0.007120 0.019648 0.027046 0.034179 0.006800 -0.000464 0.002698 -0.016357 0.028437 -0.015450 0.004728 0.010722 1.885629 1.471155 0.287459 0.287531 2.143886 0.348521 2.041846 0.000001 8 H 16.406725 4.175128 0.062005 0.101938 1.304205 0.96454968E+01 0.98854197E+02 1.936591 1.787303 -1.250096 2.276612 0.994406 3.718195 10.506151 0.481208 1.241947 -0.716941 -0.000794 -0.007054 0.032850 0.033608 0.000004 -0.000310 0.004176 -0.011423 0.027373 -0.010279 -0.000636 0.010915 2.035024 1.501061 0.111159 0.104367 1.890099 -0.400044 2.713912 0.000001 9 H 10.796307 1.366259 1.654652 0.109157 1.199769 0.85512951E+01 0.84798939E+02 1.820833 1.674582 -1.010477 2.398747 0.997043 3.480746 9.584761 0.502268 1.229737 -0.720767 0.017685 0.018292 0.030578 0.039779 0.001618 0.000632 0.015656 0.004149 0.014494 -0.016218 -0.000416 0.016634 1.905541 1.894749 0.200642 0.396081 1.561583 0.381093 2.260291 0.000003 10 H 8.505069 1.231752 1.612135 0.107177 1.195216 0.85567337E+01 0.84467283E+02 1.784702 1.653020 -0.957424 2.418941 0.998156 3.406955 9.217215 0.518139 1.197510 -0.728996 -0.017073 0.018802 0.022323 0.033813 0.000115 -0.001563 0.014773 0.007640 -0.000603 -0.016898 0.003850 0.013049 1.858478 2.080349 -0.204491 -0.332055 1.515311 0.330626 1.979774 0.000002 11 H 18.836360 16.280995 15.986705 0.103824 1.111189 0.78531360E+01 0.75949662E+02 1.703708 1.584825 -0.827033 2.476979 0.999241 3.367502 9.046053 0.528047 1.199364 -0.728012 -0.012520 -0.014172 -0.028349 0.034077 0.001141 -0.001415 0.012443 0.014293 0.019623 -0.017128 0.003953 0.013175 1.766576 1.904721 0.153685 0.307351 1.442527 0.323019 1.952480 -0.000000 12 H 21.110887 16.400062 16.013279 0.122859 1.018332 0.69631354E+01 0.65917085E+02 1.661422 1.532537 -0.906755 2.455650 0.998805 3.345135 9.146074 0.511522 1.264878 -0.712187 0.021964 -0.016274 -0.029877 0.040496 -0.001328 -0.002190 0.012146 0.008501 0.022604 -0.014665 0.000022 0.014643 1.755649 1.866501 -0.269925 -0.383319 1.538764 0.367972 1.861681 -0.000001 13 H 21.981858 13.516635 16.062883 0.113933 1.115957 0.79763491E+01 0.78077294E+02 1.765560 1.641665 -0.960506 2.425635 0.998197 3.450245 9.576533 0.493844 1.267057 -0.712245 -0.004118 0.028465 0.026872 0.039362 0.001557 -0.008613 0.006042 -0.016590 0.026063 -0.016310 0.001910 0.014400 1.849862 1.429536 -0.017156 -0.034269 2.224557 0.459790 1.895492 -0.000001 14 H 21.089117 11.474627 16.569554 0.115502 1.189982 0.88626973E+01 0.87827196E+02 1.756939 1.668763 -0.869107 2.467214 0.999098 3.280230 8.750144 0.524552 1.178297 -0.735551 -0.019583 -0.000757 0.031318 0.036944 0.003973 -0.013863 0.005494 -0.012433 0.015835 -0.019092 0.004616 0.014476 1.780368 1.551285 0.098680 -0.307504 1.706735 -0.151077 2.083083 0.000005 15 H 7.159734 10.086520 13.033488 0.111433 1.186823 0.86101735E+01 0.85338145E+02 1.794889 1.673002 -0.957382 2.424520 0.997896 3.421117 9.349481 0.506947 1.219024 -0.723964 0.005524 -0.023371 -0.026084 0.035456 0.000817 -0.012122 0.005909 -0.016057 0.020894 -0.018031 0.002726 0.015304 1.854597 1.378047 0.099044 -0.047635 2.157221 0.403549 2.028522 0.000002 16 H 7.923417 12.136015 12.512644 0.110095 1.239266 0.88843508E+01 0.89247893E+02 1.876367 1.718321 -1.239206 2.287904 0.995070 3.621394 10.147942 0.489238 1.246275 -0.715944 0.012392 0.004766 -0.035036 0.037467 -0.000979 -0.009003 0.005646 -0.004011 0.015357 -0.010442 -0.002249 0.012691 1.978955 1.558468 0.187134 -0.332409 1.753250 -0.195451 2.625146 0.000001 17 H 14.131901 2.335777 12.634883 0.119924 1.067241 0.74648393E+01 0.71195746E+02 1.656308 1.545338 -0.835653 2.487581 0.999497 3.217337 8.547675 0.535321 1.199659 -0.728879 0.027519 0.003603 0.029428 0.040451 0.000218 0.007042 0.003486 0.018538 0.035331 -0.015628 -0.000466 0.016094 1.723332 2.001304 -0.016503 0.411493 1.275585 0.051383 1.893106 -0.000001 18 H 11.964340 2.536631 13.175214 0.106142 1.158440 0.82062435E+01 0.80369346E+02 1.763348 1.629134 -0.912266 2.439311 0.998554 3.419278 9.291046 0.515656 1.212831 -0.724834 -0.005711 0.006748 0.031935 0.033136 -0.001347 0.001363 0.004705 0.020519 0.028246 -0.015959 0.005423 0.010536 1.839485 1.754657 -0.050117 -0.280713 1.318903 0.170150 2.444895 0.000001 19 H 10.968780 2.165712 9.359238 0.101562 1.201687 0.87382574E+01 0.87134673E+02 1.815438 1.687284 -1.055790 2.366882 0.996846 3.574025 9.873348 0.502756 1.221751 -0.721843 -0.020887 0.000684 -0.027046 0.034179 -0.000714 0.002332 -0.001432 0.021225 0.028437 -0.015450 0.004728 0.010722 1.885628 2.249346 -0.023728 0.430366 1.365693 0.137571 2.041845 0.000001 20 H 13.142909 1.965180 8.795877 0.101938 1.304205 0.96454948E+01 0.98854189E+02 1.936592 1.787304 -1.250095 2.276613 0.994406 3.718195 10.506158 0.481207 1.241949 -0.716940 0.006844 -0.001882 -0.032850 0.033608 -0.003935 0.003763 -0.001838 0.008278 0.027373 -0.010279 -0.000636 0.010915 2.035025 1.913111 -0.053613 -0.332695 1.478050 0.245442 2.713914 0.000001 21 H 17.834121 6.131602 7.203230 0.109157 1.199769 0.85512980E+01 0.84798970E+02 1.820833 1.674582 -1.010477 2.398747 0.997043 3.480747 9.584762 0.502268 1.229736 -0.720767 -0.023551 -0.009629 -0.030578 0.039779 0.002603 0.014772 -0.005227 -0.000774 0.014494 -0.016218 -0.000416 0.016634 1.905540 1.745858 0.260180 0.500913 1.710473 0.226268 2.260291 0.000003 22 H 18.809745 8.209106 7.245747 0.107176 1.195216 0.85567327E+01 0.84467278E+02 1.784702 1.653020 -0.957425 2.418941 0.998156 3.406955 9.217218 0.518138 1.197512 -0.728995 -0.011118 0.022834 -0.022323 0.033813 0.002717 0.013137 -0.006937 -0.005375 -0.000603 -0.016898 0.003850 0.013049 1.858479 1.452211 0.046692 0.183699 2.143451 -0.431079 1.979775 0.000002 23 H 5.453579 7.219439 10.586941 0.103824 1.111189 0.78531393E+01 0.75949703E+02 1.703709 1.584826 -0.827034 2.476978 0.999241 3.367503 9.046057 0.528047 1.199364 -0.728012 0.017808 0.006363 0.028349 0.034077 0.005754 0.011028 -0.005934 -0.008778 0.019623 -0.017128 0.003953 0.013175 1.766577 1.612214 0.270655 0.414047 1.735035 0.165444 1.952480 -0.000000 24 H 4.498497 5.151719 10.560367 0.122859 1.018333 0.69631405E+01 0.65917144E+02 1.661422 1.532538 -0.906755 2.455650 0.998805 3.345136 9.146077 0.511522 1.264877 -0.712187 0.006955 -0.026437 0.029877 0.040496 0.001969 0.010465 -0.006543 -0.007988 0.022604 -0.014665 0.000022 0.014643 1.755649 1.397830 -0.082511 0.199341 2.007435 -0.492544 1.861681 -0.000001 25 H 6.852408 3.272399 10.510763 0.113933 1.115956 0.79763461E+01 0.78077265E+02 1.765561 1.641665 -0.960505 2.425635 0.998197 3.450244 9.576533 0.493843 1.267058 -0.712245 -0.024901 0.014393 -0.026872 0.039362 -0.004592 0.002412 -0.010240 0.014163 0.026063 -0.016311 0.001910 0.014400 1.849862 2.103126 -0.286514 0.414197 1.550969 -0.202538 1.895492 -0.000001 26 H 9.079913 3.343128 10.004092 0.115502 1.189985 0.88627236E+01 0.87827538E+02 1.756943 1.668767 -0.869108 2.467213 0.999098 3.280233 8.750161 0.524551 1.178298 -0.735551 0.007974 0.017902 -0.031318 0.036944 -0.001409 -0.000046 -0.014912 0.014484 0.015835 -0.019092 0.004616 0.014476 1.780372 1.753350 0.017879 -0.254454 1.504678 -0.229428 2.083088 0.000005 27 H 15.540744 15.761349 13.540158 0.111433 1.186823 0.86101752E+01 0.85338168E+02 1.794890 1.673003 -0.957383 2.424520 0.997896 3.421117 9.349482 0.506947 1.219025 -0.723964 0.019649 -0.013807 0.026084 0.035456 -0.004944 0.000986 -0.013450 0.012757 0.020894 -0.018031 0.002726 0.015304 1.854597 2.118095 -0.196889 0.357014 1.417174 -0.194067 2.028522 0.000002 28 H 13.354206 15.813232 14.061002 0.110095 1.239266 0.88843532E+01 0.89247925E+02 1.876368 1.718321 -1.239206 2.287904 0.995070 3.621394 10.147943 0.489237 1.246275 -0.715944 -0.009026 -0.009736 0.035036 0.037467 -0.002092 0.001900 -0.010456 0.001555 0.015357 -0.010442 -0.002249 0.012691 1.978955 1.855428 0.068385 -0.304902 1.456291 -0.236076 2.625147 0.000001 29 H 5.189324 10.746733 3.777001 0.119924 1.067241 0.74648427E+01 0.71195789E+02 1.656309 1.545339 -0.835655 2.487580 0.999497 3.217338 8.547679 0.535321 1.199659 -0.728879 0.013563 0.024214 0.029428 0.040451 0.006549 0.005852 0.005244 -0.013126 0.035331 -0.015628 -0.000466 0.016094 1.723332 1.364256 0.238243 0.200497 1.912634 0.362999 1.893107 -0.000001 30 H 4.571008 8.659546 4.317332 0.106142 1.158442 0.82062621E+01 0.80369577E+02 1.763351 1.629136 -0.912268 2.439310 0.998554 3.419282 9.291061 0.515655 1.212831 -0.724833 0.004145 -0.007808 0.031935 0.033136 0.006098 0.004874 -0.000482 -0.016719 0.028246 -0.015959 0.005423 0.010536 1.839487 1.344422 0.113930 0.053758 1.729141 -0.323823 2.444899 0.000001 31 H 3.856955 7.872876 0.501356 0.101562 1.201687 0.87382572E+01 0.87134676E+02 1.815439 1.687284 -1.055789 2.366882 0.996846 3.574024 9.873347 0.502756 1.221751 -0.721843 -0.007120 -0.019648 -0.027046 0.034179 0.006800 -0.000464 0.002698 -0.016357 0.028437 -0.015450 0.004728 0.010722 1.885629 1.471155 0.287459 0.287531 2.143886 0.348521 2.041846 0.000001 32 H 8.931261 12.981365 17.653759 0.101938 1.304205 0.96454917E+01 0.98854123E+02 1.936589 1.787302 -1.250095 2.276612 0.994406 3.718194 10.506144 0.481208 1.241946 -0.716941 0.000794 0.007054 -0.032850 0.033608 0.000004 -0.000310 0.004176 -0.011423 0.027373 -0.010279 -0.000636 0.010915 2.035023 1.501060 0.111159 0.104367 1.890098 -0.400044 2.713910 0.000001 33 H 14.541679 15.790234 16.061112 0.109157 1.199768 0.85512895E+01 0.84798876E+02 1.820833 1.674582 -1.010476 2.398747 0.997043 3.480745 9.584760 0.502268 1.229738 -0.720766 -0.017685 -0.018292 -0.030578 0.039779 0.001618 0.000632 0.015656 0.004149 0.014494 -0.016218 -0.000416 0.016634 1.905541 1.894748 0.200642 0.396081 1.561583 0.381093 2.260291 0.000003 34 H 16.832917 15.924741 16.103629 0.107177 1.195217 0.85567381E+01 0.84467341E+02 1.784702 1.653020 -0.957425 2.418941 0.998156 3.406956 9.217220 0.518139 1.197511 -0.728996 0.017073 -0.018802 -0.022323 0.033813 0.000115 -0.001563 0.014773 0.007640 -0.000603 -0.016898 0.003850 0.013049 1.858479 2.080350 -0.204491 -0.332056 1.515312 0.330626 1.979775 0.000002 35 H 6.501626 0.875498 1.729059 0.103824 1.111189 0.78531336E+01 0.75949634E+02 1.703708 1.584825 -0.827032 2.476980 0.999241 3.367502 9.046053 0.528047 1.199364 -0.728012 0.012520 0.014172 0.028349 0.034077 0.001141 -0.001415 0.012443 0.014293 0.019623 -0.017128 0.003953 0.013175 1.766576 1.904721 0.153685 0.307351 1.442527 0.323019 1.952479 -0.000000 36 H 4.227099 0.756431 1.702485 0.122859 1.018332 0.69631302E+01 0.65917030E+02 1.661422 1.532537 -0.906754 2.455650 0.998805 3.345134 9.146074 0.511522 1.264879 -0.712187 -0.021964 0.016274 0.029877 0.040496 -0.001328 -0.002190 0.012146 0.008501 0.022604 -0.014665 0.000022 0.014643 1.755649 1.866501 -0.269925 -0.383319 1.538764 0.367972 1.861681 -0.000001 37 H 3.356128 3.639858 1.652881 0.113933 1.115950 0.79763002E+01 0.78076771E+02 1.765563 1.641667 -0.960505 2.425635 0.998197 3.450233 9.576527 0.493840 1.267068 -0.712243 0.004118 -0.028465 -0.026872 0.039362 0.001557 -0.008613 0.006042 -0.016590 0.026063 -0.016310 0.001910 0.014400 1.849864 1.429538 -0.017156 -0.034269 2.224560 0.459790 1.895495 -0.000001 38 H 4.248869 5.681866 1.146210 0.115502 1.189983 0.88627060E+01 0.87827315E+02 1.756941 1.668765 -0.869108 2.467213 0.999098 3.280230 8.750149 0.524551 1.178298 -0.735551 0.019583 0.000757 -0.031318 0.036944 0.003973 -0.013863 0.005494 -0.012433 0.015835 -0.019092 0.004616 0.014476 1.780370 1.551287 0.098680 -0.307504 1.706737 -0.151078 2.083086 0.000005 39 H 18.178252 7.069973 4.682276 0.111434 1.186823 0.86101750E+01 0.85338168E+02 1.794890 1.673002 -0.957382 2.424520 0.997896 3.421117 9.349483 0.506947 1.219025 -0.723964 -0.005524 0.023371 0.026084 0.035456 0.000817 -0.012122 0.005909 -0.016057 0.020894 -0.018031 0.002726 0.015304 1.854597 1.378048 0.099044 -0.047635 2.157221 0.403550 2.028522 0.000002 40 H 17.414569 5.020478 5.203120 0.110095 1.239265 0.88843469E+01 0.89247841E+02 1.876367 1.718320 -1.239206 2.287904 0.995070 3.621393 10.147937 0.489238 1.246275 -0.715944 -0.012392 -0.004766 0.035036 0.037467 -0.000979 -0.009003 0.005646 -0.004011 0.015357 -0.010442 -0.002249 0.012691 1.978954 1.558468 0.187134 -0.332409 1.753249 -0.195451 2.625145 0.000001 41 H 11.206085 14.820716 5.080881 0.119924 1.067240 0.74648341E+01 0.71195683E+02 1.656308 1.545337 -0.835653 2.487581 0.999497 3.217336 8.547671 0.535322 1.199659 -0.728879 -0.027519 -0.003603 -0.029428 0.040451 0.000218 0.007042 0.003487 0.018538 0.035331 -0.015628 -0.000466 0.016094 1.723331 2.001303 -0.016503 0.411493 1.275585 0.051383 1.893105 -0.000001 42 H 13.373646 14.619862 4.540550 0.106142 1.158440 0.82062448E+01 0.80369360E+02 1.763348 1.629134 -0.912266 2.439311 0.998554 3.419278 9.291046 0.515656 1.212831 -0.724834 0.005711 -0.006748 -0.031935 0.033136 -0.001347 0.001363 0.004705 0.020519 0.028246 -0.015959 0.005423 0.010536 1.839485 1.754657 -0.050117 -0.280713 1.318903 0.170150 2.444895 0.000001 43 H 14.369206 14.990781 8.356526 0.101562 1.201687 0.87382531E+01 0.87134621E+02 1.815438 1.687283 -1.055790 2.366882 0.996846 3.574024 9.873345 0.502756 1.221751 -0.721843 0.020887 -0.000684 0.027046 0.034179 -0.000714 0.002333 -0.001432 0.021225 0.028437 -0.015450 0.004728 0.010722 1.885628 2.249346 -0.023728 0.430366 1.365692 0.137571 2.041845 0.000001 44 H 12.195077 15.191313 8.919887 0.101938 1.304204 0.96454893E+01 0.98854115E+02 1.936591 1.787303 -1.250094 2.276613 0.994406 3.718194 10.506153 0.481207 1.241949 -0.716940 -0.006844 0.001882 0.032850 0.033608 -0.003935 0.003763 -0.001838 0.008278 0.027373 -0.010279 -0.000636 0.010915 2.035024 1.913110 -0.053613 -0.332695 1.478050 0.245442 2.713913 0.000001 45 H 7.503865 11.024891 10.512534 0.109157 1.199768 0.85512869E+01 0.84798839E+02 1.820832 1.674581 -1.010476 2.398747 0.997043 3.480745 9.584758 0.502268 1.229737 -0.720767 0.023551 0.009629 0.030578 0.039779 0.002603 0.014772 -0.005227 -0.000774 0.014494 -0.016218 -0.000416 0.016634 1.905540 1.745857 0.260180 0.500913 1.710472 0.226268 2.260290 0.000003 46 H 6.528241 8.947387 10.470017 0.107177 1.195216 0.85567310E+01 0.84467251E+02 1.784701 1.653019 -0.957424 2.418941 0.998156 3.406955 9.217215 0.518139 1.197510 -0.728996 0.011118 -0.022834 0.022323 0.033813 0.002717 0.013137 -0.006937 -0.005375 -0.000603 -0.016898 0.003850 0.013049 1.858478 1.452210 0.046692 0.183699 2.143449 -0.431079 1.979774 0.000002 47 H 19.884407 9.937054 7.128823 0.103824 1.111190 0.78531420E+01 0.75949741E+02 1.703710 1.584826 -0.827034 2.476979 0.999241 3.367504 9.046062 0.528046 1.199364 -0.728012 -0.017808 -0.006363 -0.028349 0.034077 0.005754 0.011028 -0.005934 -0.008778 0.019623 -0.017128 0.003953 0.013175 1.766577 1.612215 0.270655 0.414047 1.735036 0.165444 1.952481 -0.000000 48 H 20.839489 12.004774 7.155397 0.122859 1.018333 0.69631425E+01 0.65917172E+02 1.661423 1.532538 -0.906756 2.455650 0.998805 3.345137 9.146082 0.511522 1.264878 -0.712187 -0.006955 0.026437 -0.029877 0.040496 0.001969 0.010465 -0.006543 -0.007988 0.022604 -0.014665 0.000022 0.014643 1.755650 1.397831 -0.082511 0.199342 2.007436 -0.492544 1.861682 -0.000001 49 H 18.485578 13.884094 7.205001 0.113933 1.115956 0.79763453E+01 0.78077251E+02 1.765560 1.641665 -0.960505 2.425635 0.998197 3.450244 9.576531 0.493843 1.267057 -0.712245 0.024901 -0.014393 0.026872 0.039362 -0.004592 0.002412 -0.010240 0.014163 0.026063 -0.016311 0.001910 0.014400 1.849862 2.103125 -0.286513 0.414197 1.550969 -0.202538 1.895492 -0.000001 50 H 16.258073 13.813365 7.711672 0.115502 1.189982 0.88626928E+01 0.87827149E+02 1.756939 1.668763 -0.869106 2.467214 0.999098 3.280228 8.750141 0.524551 1.178298 -0.735551 -0.007974 -0.017902 0.031318 0.036944 -0.001409 -0.000046 -0.014912 0.014483 0.015835 -0.019092 0.004616 0.014476 1.780368 1.753346 0.017879 -0.254453 1.504675 -0.229427 2.083084 0.000005 51 H 9.797242 1.395144 4.175606 0.111434 1.186821 0.86101572E+01 0.85337932E+02 1.794886 1.673000 -0.957382 2.424520 0.997896 3.421114 9.349466 0.506948 1.219023 -0.723964 -0.019649 0.013807 -0.026084 0.035456 -0.004944 0.000986 -0.013450 0.012757 0.020894 -0.018031 0.002726 0.015304 1.854593 2.118090 -0.196889 0.357013 1.417172 -0.194066 2.028517 0.000002 52 H 11.983780 1.343261 3.654762 0.110095 1.239265 0.88843430E+01 0.89247789E+02 1.876366 1.718319 -1.239206 2.287904 0.995070 3.621392 10.147932 0.489238 1.246275 -0.715944 0.009026 0.009736 -0.035036 0.037467 -0.002092 0.001900 -0.010456 0.001555 0.015357 -0.010442 -0.002249 0.012691 1.978953 1.855426 0.068384 -0.304901 1.456290 -0.236076 2.625144 0.000001 53 C 20.148239 5.124567 16.291417 0.677809 23.563757 0.22775696E+03 0.46311382E+04 7.732769 5.441683 -0.247331 1.991977 0.999155 21.633674 61.038282 0.617823 0.487558 -1.006337 -0.013581 -0.065493 0.022925 0.070706 -0.047735 0.004579 0.013807 0.209316 -0.100711 -0.101333 -0.030497 0.131830 10.077637 5.191729 2.790545 -0.226860 15.174383 -1.734748 9.866798 -0.000000 54 C 20.494355 6.520084 15.949502 -0.033440 39.478508 0.41630941E+03 0.95841977E+04 9.997144 6.707837 0.129088 2.054142 0.999368 26.578117 73.145698 0.656427 0.405303 -1.082350 0.016178 0.042354 -0.014071 0.047472 -0.005503 0.001763 -0.002890 0.014171 0.029606 -0.014104 0.003077 0.011027 13.768179 6.318978 4.591404 -0.057000 23.070703 -3.624858 11.914855 -0.000001 55 C 20.440423 6.984741 14.608419 -0.087655 34.751077 0.40345609E+03 0.93126832E+04 9.282755 6.719703 0.037870 1.988676 0.999674 28.633438 81.648919 0.632255 0.419696 -1.061781 0.004837 0.017161 0.022295 0.028547 -0.001012 0.012482 0.025423 0.007471 0.033202 -0.028896 -0.002366 0.031262 11.615565 5.668718 3.246918 0.148031 17.418042 -3.176897 11.759936 -0.000004 56 C 20.805664 8.238524 14.289535 -0.147390 36.342685 0.41279108E+03 0.96061053E+04 9.574932 6.804333 0.098915 2.002899 0.999714 29.449869 84.991524 0.625773 0.420603 -1.058634 -0.007299 -0.013598 0.019816 0.025117 -0.003880 0.003301 -0.011954 0.018528 0.085853 -0.026628 -0.005047 0.031674 12.075939 6.084039 4.191169 0.554503 19.171945 -1.336126 10.971831 -0.000001 57 C 21.231541 9.164184 15.224928 0.083129 41.045571 0.39765674E+03 0.90932720E+04 10.402252 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-0.052442 0.016103 0.043616 0.042247 0.001502 -0.081827 0.022568 0.059259 14.122945 9.526531 3.953709 2.610423 15.503076 7.993646 17.339228 -0.000009 139 O 13.197759 0.804035 1.068261 -0.720411 43.652704 0.65304519E+03 0.16504996E+05 9.876189 7.937987 0.220162 2.072932 0.997684 30.478266 82.537076 0.669769 0.361834 -1.135101 -0.089639 -0.025574 -0.036173 0.099989 0.001582 0.028453 -0.029197 -0.128832 0.080919 -0.085709 0.013697 0.072012 11.887607 14.391618 1.751604 4.922866 7.013417 2.095119 14.257785 -0.000005 140 O 8.460402 14.559997 12.771294 -0.689441 51.468322 0.64265653E+03 0.16210701E+05 11.113874 7.942874 0.006312 2.016634 0.996122 30.029398 81.788786 0.659592 0.368136 -1.127894 -0.039015 -0.019251 0.090728 0.100620 -0.062562 0.013623 -0.001460 0.103867 -0.054651 -0.072574 -0.019367 0.091942 14.647082 8.957273 2.594455 -3.239931 10.266833 -5.063587 24.717142 -0.000007 141 O 20.640869 12.847889 2.363283 -0.637655 37.936748 0.55681047E+03 0.13491543E+05 8.962835 7.283906 0.419786 2.169687 0.998086 28.442394 74.846264 0.707456 0.357316 -1.141321 -0.009889 -0.069215 0.021316 0.073095 -0.022635 0.008925 0.065799 0.108325 -0.011018 -0.101710 0.040537 0.061173 10.775876 6.652433 2.288000 0.558020 14.744858 4.041254 10.930336 -0.000008 142 O 17.694110 3.182369 16.661676 -0.655870 42.278595 0.60628913E+03 0.15076701E+05 9.781910 7.726092 0.007488 2.025936 0.996709 29.431169 79.666550 0.667127 0.369208 -1.126740 -0.072168 0.048406 0.015285 0.088233 0.009305 -0.025240 -0.028355 -0.189294 0.019060 -0.103656 0.002255 0.101401 11.995783 15.035525 -0.925481 -5.689886 7.706238 2.066608 13.245585 -0.000007 143 O 15.623069 1.732619 9.082872 -0.753045 52.459797 0.78206975E+03 0.20705589E+05 11.218837 8.756319 0.029062 1.989701 0.998188 31.997419 89.084086 0.629267 0.367645 -1.129043 -0.056123 -0.019766 0.106647 0.122123 0.034567 -0.020029 0.014385 -0.220320 -0.070818 -0.109322 -0.018773 0.128095 14.098277 14.112033 -0.475976 -6.850589 7.909710 1.473006 20.273087 -0.000007 144 O 4.740876 2.548027 11.710120 -0.704098 50.928697 0.65946808E+03 0.16667706E+05 10.898835 7.940585 0.373541 2.130736 0.998068 29.900171 80.333853 0.675899 0.358544 -1.140457 0.046043 0.109402 0.060526 0.133237 -0.023418 0.046477 -0.001243 -0.102918 0.001502 -0.081827 0.022568 0.059259 14.122946 17.405260 0.803131 8.391459 7.624345 -0.544209 17.339234 -0.000009 145 O 17.464499 3.693069 7.789621 -0.720412 43.652710 0.65304533E+03 0.16505000E+05 9.876190 7.937988 0.220162 2.072932 0.997684 30.478270 82.537091 0.669769 0.361834 -1.135101 0.057028 0.073736 0.036173 0.099989 -0.043270 -0.016545 0.037260 0.095492 0.080919 -0.085709 0.013697 0.072012 11.887608 9.238342 3.812317 3.773197 12.166692 3.793031 14.257789 -0.000006 146 O 10.904124 16.214656 13.802352 -0.689441 51.468322 0.64265633E+03 0.16210695E+05 11.113873 7.942873 0.006312 2.016634 0.996122 30.029400 81.788790 0.659592 0.368135 -1.127894 0.032361 0.029078 -0.090728 0.100620 -0.009504 0.003702 0.013191 -0.161502 -0.054652 -0.072574 -0.019367 0.091942 14.647082 11.875192 1.427617 -5.904585 7.348904 -1.128212 24.717151 -0.000007 147 O 3.518003 1.253899 6.494599 -0.637655 37.936742 0.55681031E+03 0.13491538E+05 8.962834 7.283905 0.419787 2.169687 0.998086 28.442393 74.846258 0.707456 0.357316 -1.141321 0.067939 -0.016517 -0.021316 0.073095 0.020952 0.064409 -0.016144 -0.109671 -0.011017 -0.101710 0.040537 0.061173 10.775875 15.206822 -1.132761 3.959550 6.190471 -0.982378 10.930332 -0.000008 148 O 18.039948 3.416538 9.911970 -0.655870 42.278643 0.60628980E+03 0.15076722E+05 9.781919 7.726098 0.007487 2.025936 0.996709 29.431179 79.666597 0.667126 0.369208 -1.126740 -0.018150 0.084982 -0.015285 0.088233 -0.058521 -0.035700 -0.012908 0.149933 0.019060 -0.103657 0.002255 0.101401 11.995795 8.078549 1.856511 -0.193773 14.663239 -6.050475 13.245599 -0.000007 149 O 5.182951 12.355255 0.224990 -0.753045 52.459789 0.78206978E+03 0.20705590E+05 11.218837 8.756319 0.029061 1.989701 0.998188 31.997418 89.084086 0.629267 0.367645 -1.129043 -0.039191 -0.044772 0.106647 0.122123 -0.050921 0.005920 -0.023938 0.207241 -0.070818 -0.109322 -0.018773 0.128095 14.098275 8.436586 1.793544 -1.175903 13.585155 -6.907787 20.273084 -0.000007 150 O 1.899531 1.948230 2.852238 -0.704098 50.928696 0.65946830E+03 0.16667713E+05 10.898834 7.940587 0.373541 2.130736 0.998068 29.900176 80.333872 0.675899 0.358544 -1.140457 0.118677 0.002131 0.060526 0.133237 -0.052442 0.016103 0.043616 0.042248 0.001502 -0.081827 0.022568 0.059259 14.122944 9.526531 3.953710 2.610422 15.503076 7.993644 17.339225 -0.000009 151 O 12.140227 16.352458 16.647503 -0.720411 43.652702 0.65304515E+03 0.16504994E+05 9.876189 7.937987 0.220162 2.072932 0.997684 30.478266 82.537073 0.669769 0.361834 -1.135102 0.089639 0.025574 0.036173 0.099989 0.001582 0.028453 -0.029197 -0.128832 0.080919 -0.085709 0.013697 0.072012 11.887606 14.391617 1.751604 4.922865 7.013417 2.095119 14.257785 -0.000005 152 O 16.877584 2.596496 4.944470 -0.689441 51.468314 0.64265642E+03 0.16210698E+05 11.113873 7.942873 0.006312 2.016634 0.996122 30.029397 81.788780 0.659592 0.368136 -1.127894 0.039015 0.019251 -0.090728 0.100620 -0.062562 0.013623 -0.001460 0.103867 -0.054651 -0.072575 -0.019367 0.091942 14.647081 8.957272 2.594455 -3.239932 10.266831 -5.063586 24.717141 -0.000007 153 O 4.697117 4.308604 15.352481 -0.637655 37.936739 0.55681030E+03 0.13491538E+05 8.962834 7.283905 0.419786 2.169687 0.998086 28.442391 74.846253 0.707456 0.357316 -1.141321 0.009889 0.069215 -0.021316 0.073095 -0.022635 0.008925 0.065799 0.108325 -0.011018 -0.101710 0.040537 0.061173 10.775873 6.652432 2.287999 0.558020 14.744854 4.041254 10.930334 -0.000008 154 O 7.643876 13.974124 1.054088 -0.655870 42.278602 0.60628925E+03 0.15076705E+05 9.781911 7.726093 0.007488 2.025936 0.996709 29.431171 79.666558 0.667127 0.369208 -1.126740 0.072168 -0.048406 -0.015285 0.088233 0.009305 -0.025240 -0.028355 -0.189294 0.019060 -0.103656 0.002255 0.101401 11.995784 15.035528 -0.925481 -5.689887 7.706239 2.066608 13.245586 -0.000007 155 O 9.714917 15.423874 8.632892 -0.753045 52.459788 0.78206961E+03 0.20705584E+05 11.218836 8.756318 0.029062 1.989702 0.998188 31.997417 89.084075 0.629267 0.367645 -1.129043 0.056123 0.019765 -0.106647 0.122123 0.034566 -0.020029 0.014385 -0.220320 -0.070818 -0.109322 -0.018773 0.128095 14.098274 14.112031 -0.475976 -6.850588 7.909709 1.473006 20.273082 -0.000007 156 O 20.597110 14.608466 6.005644 -0.704098 50.928707 0.65946823E+03 0.16667711E+05 10.898836 7.940586 0.373541 2.130736 0.998068 29.900173 80.333864 0.675898 0.358544 -1.140457 -0.046044 -0.109402 -0.060526 0.133237 -0.023418 0.046477 -0.001243 -0.102918 0.001502 -0.081827 0.022568 0.059259 14.122949 17.405262 0.803131 8.391460 7.624347 -0.544209 17.339237 -0.000009 157 O 7.873487 13.463424 9.926143 -0.720412 43.652701 0.65304517E+03 0.16504995E+05 9.876189 7.937987 0.220162 2.072932 0.997684 30.478268 82.537080 0.669769 0.361834 -1.135102 -0.057028 -0.073736 -0.036173 0.099989 -0.043270 -0.016545 0.037260 0.095492 0.080919 -0.085709 0.013697 0.072012 11.887606 9.238341 3.812316 3.773196 12.166690 3.793031 14.257786 -0.000006 158 O 14.433862 0.941837 3.913412 -0.689441 51.468321 0.64265632E+03 0.16210695E+05 11.113873 7.942873 0.006312 2.016634 0.996122 30.029400 81.788790 0.659592 0.368135 -1.127894 -0.032361 -0.029078 0.090728 0.100620 -0.009504 0.003702 0.013191 -0.161503 -0.054651 -0.072574 -0.019367 0.091942 14.647082 11.875191 1.427617 -5.904585 7.348904 -1.128212 24.717152 -0.000007 159 O 21.819983 15.902594 11.221165 -0.637655 37.936764 0.55681068E+03 0.13491550E+05 8.962838 7.283908 0.419786 2.169687 0.998086 28.442397 74.846282 0.707456 0.357316 -1.141321 -0.067939 0.016517 0.021316 0.073095 0.020952 0.064409 -0.016144 -0.109671 -0.011017 -0.101710 0.040537 0.061173 10.775881 15.206831 -1.132762 3.959553 6.190473 -0.982379 10.930337 -0.000008 160 O 7.298038 13.739955 7.803794 -0.655870 42.278617 0.60628936E+03 0.15076708E+05 9.781914 7.726094 0.007488 2.025936 0.996709 29.431172 79.666564 0.667126 0.369208 -1.126740 0.018150 -0.084982 0.015285 0.088233 -0.058521 -0.035700 -0.012908 0.149933 0.019060 -0.103657 0.002255 0.101402 11.995789 8.078545 1.856510 -0.193773 14.663231 -6.050471 13.245591 -0.000007 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000271 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= 457010 The rms potential error without charges in kcal/mol is= 3.66126 The rms potential error with partial charges in kcal/mol is= 1.08142 The RRMSE value at monopole order= 0.29537 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.07664 The RRMSE value at monopole order with cloud penetration is= 0.29406 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45238 The RRMSE value at dipole order= 0.12356 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44303 The RRMSE value at dipole order with cloud penetration= 0.12100 ****************************************************** 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.