188 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.523000 0.000000 0.000000 }, { 4.761505 10.308999 0.000000 }, { 2.794420 0.000001 25.722657 }] Co 6.530442 6.242512 24.584429 0.844646 Co 7.184194 6.242512 13.999556 0.844916 Co 10.548483 4.066488 1.138228 0.844419 Co 9.894731 4.066488 11.723101 0.845165 H 10.733198 7.424542 23.008917 0.110031 H 12.246582 7.853396 21.406395 0.095140 H 9.481412 7.871952 18.612915 0.110411 H 7.884620 7.457531 20.210292 0.114783 H 12.141821 5.160685 4.041029 0.116071 H 3.332941 5.523562 6.240317 0.115306 H 6.832055 6.766827 4.797276 0.110162 H 6.011265 6.630748 2.641717 0.107500 H 13.364090 8.933779 0.398701 0.091803 H 7.621085 0.678332 0.463008 0.129986 H 12.885405 9.867775 23.201837 0.115997 H 13.887999 7.828655 23.235276 0.089850 H 6.995377 2.657660 0.208354 0.130779 H 6.071463 4.719460 0.048873 0.089924 H 6.296894 3.531864 23.170969 0.090450 H 7.177138 1.379345 23.235276 0.123902 H 12.504439 7.424542 15.575069 0.109705 H 10.991056 7.853396 17.177590 0.095037 H 13.756226 7.871952 19.971071 0.110443 H 5.830018 7.457531 18.373694 0.114652 H 8.301394 5.160685 8.820299 0.116080 H 7.587274 5.523562 6.621012 0.115719 H 4.088162 6.766827 8.064053 0.110069 H 4.908951 6.630749 10.219612 0.106646 H 7.079128 8.933779 12.462627 0.092624 H 3.299126 0.678333 12.398321 0.130575 H 10.352235 9.867774 15.382149 0.117450 H 9.349638 7.828654 15.348709 0.090060 H 3.924836 2.657660 12.652975 0.130598 H 4.848752 4.719460 12.812455 0.090937 H 7.417739 3.531864 15.413016 0.088461 H 6.537493 1.379345 15.348709 0.125300 H 6.345727 2.884458 2.713740 0.109986 H 4.832343 2.455604 4.316262 0.095127 H 7.597513 2.437048 7.109742 0.110388 H 9.194305 2.851469 5.512365 0.114768 H 4.937104 5.148315 21.681628 0.116067 H 13.745984 4.785438 19.482340 0.115311 H 10.246870 3.542173 20.925381 0.110150 H 11.067660 3.678252 23.080940 0.107503 H 3.714835 1.375221 25.323956 0.091715 H 9.457840 9.630668 25.259649 0.129917 H 4.193520 0.441225 2.520820 0.115970 H 3.190926 2.480345 2.487381 0.089812 H 10.083548 7.651340 25.514303 0.130717 H 11.007462 5.589540 25.673784 0.089845 H 10.782031 6.777136 2.551688 0.090400 H 9.901787 8.929655 2.487381 0.123874 H 4.574486 2.884458 10.147588 0.109683 H 6.087869 2.455604 8.545067 0.095020 H 3.322699 2.437048 5.751586 0.110457 H 11.248907 2.851469 7.348963 0.114657 H 8.777531 5.148315 16.902358 0.116092 H 9.491651 4.785438 19.101645 0.115713 H 12.990763 3.542173 17.658604 0.110088 H 12.169974 3.678251 15.503045 0.106669 H 9.999797 1.375221 13.260030 0.092630 H 13.779799 9.630667 13.324336 0.130571 H 6.726690 0.441226 10.340508 0.117470 H 7.729287 2.480346 10.373948 0.090083 H 13.154089 7.651340 13.069682 0.130595 H 12.230173 5.589540 12.910202 0.090938 H 9.661186 6.777136 10.309641 0.088476 H 10.541432 8.929655 10.373948 0.125315 C 8.124282 7.041047 22.810852 0.554829 C 9.112577 7.414233 21.792235 -0.018612 C 10.458038 7.513199 22.124057 -0.108294 C 11.362634 7.739997 21.141452 -0.142871 C 11.116597 7.818346 19.832169 0.077298 C 9.740383 7.758553 19.497774 -0.144785 C 8.776021 7.531755 20.464946 -0.108441 C 3.715945 5.746236 1.736279 0.601208 C 4.216783 5.915304 3.138164 -0.034163 C 3.454565 5.537994 4.195365 -0.114606 C 3.898732 5.700877 5.522654 -0.146548 C 5.205906 6.133855 5.738725 0.081202 C 5.962079 6.467866 4.660945 -0.147657 C 5.475948 6.375085 3.359379 -0.104823 C 15.475751 9.125527 25.516876 0.088135 C 10.163869 0.061855 25.534882 -0.182024 C 9.239758 0.399990 24.593432 0.112312 C 13.584188 9.713140 23.796030 -0.194949 C 14.169841 8.476060 23.839759 0.107943 C 8.651300 1.777272 24.567710 0.100661 C 9.083954 2.795802 25.341962 -0.179164 C 8.499037 4.026696 25.269938 0.099044 C 6.999320 3.346302 23.754874 0.103721 C 7.552492 2.049430 23.762591 -0.197395 C 5.590355 7.041047 15.773133 0.554570 C 14.125060 7.414233 16.791750 -0.020446 C 12.779600 7.513199 16.459928 -0.108046 C 11.875004 7.739997 17.442534 -0.141666 C 12.121041 7.818346 18.751817 0.076817 C 13.497254 7.758553 19.086211 -0.144780 C 14.461617 7.531755 18.119040 -0.107395 C 7.204270 5.746236 11.125049 0.601408 C 6.703433 5.915304 9.723164 -0.035666 C 7.465650 5.537995 8.665963 -0.113444 C 7.021484 5.700877 7.338674 -0.148405 C 5.714310 6.133855 7.122604 0.083191 C 4.958138 6.467866 8.200383 -0.148317 C 5.444268 6.375085 9.501949 -0.104311 C 7.761888 9.125526 13.067110 0.088757 C 3.550761 0.061855 13.049104 -0.183522 C 4.474872 0.399990 13.990553 0.112128 C 9.653452 9.713139 14.787956 -0.196332 C 9.067798 8.476060 14.744227 0.109154 C 5.063332 1.777272 14.016276 0.102839 C 4.630678 2.795801 13.242024 -0.179337 C 5.215597 4.026696 13.314047 0.097058 C 6.715313 3.346302 14.829112 0.106076 C 6.162140 2.049430 14.821395 -0.199536 C 8.954643 3.267953 2.911805 0.554788 C 7.966348 2.894767 3.930422 -0.018623 C 6.620887 2.795801 3.598600 -0.108330 C 5.716291 2.569003 4.581205 -0.142872 C 5.962328 2.490654 5.890488 0.077261 C 7.338542 2.550447 6.224883 -0.144814 C 8.302904 2.777245 5.257711 -0.108446 C 13.362980 4.562764 23.986378 0.601165 C 12.862142 4.393696 22.584493 -0.034137 C 13.624360 4.771006 21.527292 -0.114647 C 13.180193 4.608123 20.200003 -0.146547 C 11.873019 4.175145 19.983932 0.081203 C 11.116846 3.841134 21.061712 -0.147679 C 11.602977 3.933915 22.363278 -0.104835 C 1.603174 1.183473 0.205781 0.088016 C 6.915056 10.247145 0.187775 -0.182145 C 7.839167 9.909010 1.129225 0.112269 C 3.494737 0.595860 1.926627 -0.195011 C 2.909084 1.832940 1.882898 0.107895 C 8.427625 8.531728 1.154947 0.100609 C 7.994971 7.513198 0.380695 -0.179287 C 8.579888 6.282304 0.452719 0.098946 C 10.079605 6.962698 1.967783 0.103646 C 9.526433 8.259570 1.960066 -0.197471 C 11.488570 3.267953 9.949524 0.554598 C 2.953865 2.894767 8.930907 -0.020507 C 4.299325 2.795801 9.262729 -0.108067 C 5.203921 2.569003 8.280123 -0.141688 C 4.957884 2.490654 6.970840 0.076838 C 3.581671 2.550447 6.636446 -0.144772 C 2.617308 2.777245 7.603617 -0.107385 C 9.874655 4.562764 14.597608 0.601412 C 10.375492 4.393696 15.999493 -0.035641 C 9.613275 4.771005 17.056694 -0.113429 C 10.057441 4.608123 18.383983 -0.148427 C 11.364615 4.175145 18.600053 0.083183 C 12.120787 3.841134 17.522274 -0.148316 C 11.634657 3.933915 16.220708 -0.104290 C 9.317037 1.183474 12.655547 0.088782 C 13.528164 10.247145 12.673553 -0.183502 C 12.604053 9.909010 11.732104 0.112137 C 7.425473 0.595861 10.934701 -0.196294 C 8.011127 1.832940 10.978430 0.109194 C 12.015593 8.531728 11.706381 0.102853 C 12.448247 7.513199 12.480633 -0.179311 C 11.863328 6.282304 12.408610 0.097075 C 10.363612 6.962698 10.893545 0.106127 C 10.916785 8.259570 10.901262 -0.199501 N 15.088208 8.170914 24.675745 -0.218291 N 7.427048 4.284421 24.518837 -0.224828 N 8.149430 8.170913 13.908241 -0.220715 N 6.287586 4.284421 14.065149 -0.224586 N 1.990717 2.138086 1.046912 -0.218354 N 9.651877 6.024579 1.203820 -0.224882 N 8.929495 2.138087 11.814416 -0.220747 N 10.791339 6.024579 11.657508 -0.224614 O 8.432519 7.168879 24.035251 -0.561139 O 7.015778 6.585389 22.468741 -0.547287 O 4.213442 6.406012 0.828270 -0.541481 O 2.845142 4.874095 1.548504 -0.594907 O 5.282118 7.168878 14.548735 -0.560693 O 6.698858 6.585389 16.115245 -0.547759 O 6.706774 6.406012 12.033059 -0.542432 O 8.075073 4.874095 11.312825 -0.593958 O 8.646406 3.140121 1.687406 -0.561261 O 10.063147 3.723611 3.253916 -0.547312 O 12.865483 3.902988 24.894387 -0.541372 O 14.233783 5.434905 24.174153 -0.595016 O 11.796807 3.140122 11.173922 -0.560701 O 10.380067 3.723611 9.607412 -0.547739 O 10.372151 3.902988 13.689598 -0.542479 O 9.003852 5.434905 14.409832 -0.593888 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 Co 6.530442 6.242512 24.584429 0.844646 105.653846 0.20343734E+04 0.65446007E+05 18.043055 14.594171 0.929485 2.139190 0.995106 47.900055 127.249544 0.484947 0.392608 -1.160817 -0.023371 -0.002661 0.006388 0.024374 0.174399 0.044126 -0.024606 0.341431 0.409715 -0.315847 0.122134 0.193713 22.276974 22.823478 -2.222904 -3.825775 25.167808 -2.933114 18.839635 2.838183 2 Co 7.184194 6.242512 13.999556 0.844916 105.562162 0.20323192E+04 0.65364977E+05 18.035482 14.589147 0.928075 2.138961 0.995108 47.870448 127.166290 0.484902 0.392735 -1.160695 0.024036 -0.002279 -0.006846 0.025096 -0.174677 0.043264 0.024389 0.339977 0.412212 -0.315861 0.123166 0.192695 22.266013 22.811756 2.222416 -3.823305 25.151572 2.932793 18.834711 2.840017 3 Co 10.548483 4.066488 1.138228 0.844419 105.632407 0.20338410E+04 0.65427241E+05 18.043995 14.594836 0.928662 2.138910 0.995110 47.897613 127.258233 0.484788 0.392747 -1.160667 0.023453 0.002595 -0.006468 0.024467 0.175409 0.043686 -0.023909 0.340971 0.411472 -0.316560 0.122706 0.193853 22.278388 22.824630 -2.223564 -3.826184 25.170049 -2.933409 18.840485 2.838933 4 Co 9.894731 4.066488 11.723101 0.845165 105.571133 0.20325378E+04 0.65371874E+05 18.034221 14.588182 0.928719 2.139200 0.995104 47.869086 127.150516 0.485019 0.392640 -1.160799 -0.024001 0.002304 0.006818 0.025057 -0.174314 0.043490 0.024740 0.340039 0.411460 -0.315570 0.122925 0.192645 22.264339 22.810235 2.222017 -3.822924 25.149343 2.932472 18.833440 2.840809 5 H 10.733198 7.424542 23.008917 0.110031 0.977836 0.69114954E+01 0.66165988E+02 1.691737 1.584935 -1.035107 2.385019 0.997075 3.644767 10.458565 0.469419 1.362957 -0.689935 0.011702 -0.006731 0.034525 0.037070 0.002116 0.005202 -0.004258 0.017735 0.022969 -0.014080 0.002183 0.011897 1.750007 1.531066 0.026216 0.151006 1.331848 -0.034903 2.387107 0.000084 6 H 12.246582 7.853396 21.406395 0.095140 0.998343 0.72105666E+01 0.69635143E+02 1.703401 1.608849 -0.971271 2.406393 0.996881 3.695442 10.586289 0.471145 1.346146 -0.693360 0.030138 0.004571 0.009683 0.031983 0.006752 0.003022 -0.001345 0.023202 0.017399 -0.016520 0.004844 0.011675 1.741932 2.170018 0.147390 0.179311 1.350607 0.089912 1.705172 0.000020 7 H 9.481412 7.871952 18.612915 0.110411 1.081525 0.77727747E+01 0.75733356E+02 1.741197 1.631732 -0.846101 2.477563 0.999110 3.446769 9.602205 0.489375 1.284556 -0.708505 -0.013584 0.004283 -0.034029 0.036889 0.002048 0.004260 -0.005469 0.021676 0.024704 -0.016557 0.004411 0.012146 1.789168 1.595225 -0.036090 0.095312 1.366565 -0.132500 2.405713 0.000052 8 H 7.884620 7.457531 20.210292 0.114783 1.010313 0.71082731E+01 0.67349710E+02 1.622136 1.526895 -0.887605 2.456817 0.999026 3.328855 8.978942 0.525592 1.229944 -0.720272 -0.036258 -0.004550 -0.010982 0.038157 0.000527 0.006223 0.000151 0.025111 0.015407 -0.015134 0.000884 0.014250 1.653527 2.225695 0.048976 0.174466 1.246531 -0.011068 1.488355 0.000230 9 H 12.141821 5.160685 4.041029 0.116071 1.064103 0.75973846E+01 0.74102906E+02 1.755722 1.635232 -1.203197 2.310618 0.995605 3.635273 10.359116 0.475783 1.319854 -0.698975 -0.034765 -0.020679 -0.004662 0.040718 0.007584 -0.003370 -0.001895 0.016169 0.008232 -0.012476 0.001067 0.011409 1.817545 2.285511 0.319211 0.297313 1.513307 0.056581 1.653817 -0.000140 10 H 3.332941 5.523562 6.240317 0.115306 1.112948 0.83059670E+01 0.81879603E+02 1.736618 1.658936 -1.031018 2.387846 0.997694 3.451682 9.518577 0.500058 1.242512 -0.717935 -0.025955 -0.006291 0.027261 0.038163 0.006879 -0.003346 0.001488 0.030762 0.017769 -0.019991 0.005110 0.014881 1.753547 1.687728 0.119012 -0.299704 1.418137 -0.120323 2.154777 0.000056 11 H 6.832055 6.766827 4.797276 0.110162 1.131152 0.85694254E+01 0.84848697E+02 1.740645 1.673748 -0.872598 2.461472 0.999023 3.394436 9.277278 0.504607 1.225913 -0.722816 0.032667 0.011097 0.004110 0.034744 0.009351 0.000090 -0.000309 0.020385 0.014688 -0.016285 0.004901 0.011384 1.740054 2.098068 0.285294 0.127338 1.478383 -0.028698 1.643710 -0.000027 12 H 6.011265 6.630748 2.641717 0.107500 1.019185 0.72342431E+01 0.69788353E+02 1.713043 1.601417 -1.107116 2.347513 0.996708 3.636652 10.347827 0.477606 1.329373 -0.696859 0.020617 0.009751 -0.027060 0.035389 0.006563 -0.001906 -0.001385 0.014780 0.011297 -0.011791 0.002798 0.008993 1.771929 1.748917 0.212225 -0.412052 1.446278 -0.253199 2.120592 0.000001 13 H 13.364090 8.933779 0.398701 0.091803 1.201074 0.87982073E+01 0.88129475E+02 1.840468 1.713926 -1.040197 2.377999 0.997154 3.579578 10.002285 0.488380 1.252048 -0.715426 0.035528 -0.008202 0.030623 0.047616 -0.004942 0.013485 0.008671 0.002295 0.014483 -0.018120 0.001713 0.016408 1.893583 2.152559 -0.256942 0.503724 1.742447 -0.202495 1.785743 -0.000028 14 H 7.621085 0.678332 0.463008 0.129986 1.014408 0.72203827E+01 0.69407330E+02 1.695925 1.592888 -1.058990 2.387392 0.997541 3.448913 9.698211 0.483526 1.317775 -0.700540 0.007942 0.022716 0.025264 0.034891 -0.004658 0.008999 0.002730 -0.006848 0.012062 -0.012907 0.003448 0.009459 1.742031 1.487214 0.097573 0.166289 2.058916 0.436902 1.679962 0.000198 15 H 12.885405 9.867775 23.201837 0.115997 1.031927 0.75655773E+01 0.73120609E+02 1.670660 1.596292 -0.995856 2.406627 0.997830 3.452169 9.536740 0.501758 1.263031 -0.712455 -0.026129 0.005370 -0.018999 0.032750 -0.003629 0.010956 0.002213 -0.002048 -0.006413 -0.013151 0.002989 0.010162 1.681415 1.769058 -0.135610 0.386881 1.630977 0.018807 1.644212 0.000209 16 H 13.887999 7.828655 23.235276 0.089850 1.060081 0.73112939E+01 0.70863365E+02 1.776576 1.621100 -1.021646 2.386965 0.996949 3.698366 10.618784 0.468837 1.347896 -0.693035 -0.011317 -0.032407 -0.028493 0.044611 0.000397 0.009982 0.010182 -0.001959 0.003714 -0.013798 -0.001025 0.014823 1.870563 1.558996 0.196340 0.277947 2.165636 0.568198 1.887056 0.000125 17 H 6.995377 2.657660 0.208354 0.130779 0.909377 0.62762683E+01 0.59047001E+02 1.646424 1.535985 -1.297005 2.269442 0.994748 3.706730 10.776723 0.461856 1.409625 -0.679597 0.026695 -0.004415 0.018221 0.032621 -0.003050 0.003175 0.001537 -0.004437 -0.020161 -0.008298 0.001166 0.007132 1.697439 1.842797 -0.091743 0.424096 1.555724 -0.024793 1.693797 0.000311 18 H 6.071463 4.719460 0.048873 0.089924 0.996685 0.70014778E+01 0.67345586E+02 1.723698 1.601650 -1.133356 2.337719 0.995295 3.727750 10.774767 0.463457 1.373969 -0.687515 0.020033 0.033470 0.024294 0.045953 0.003283 0.011141 0.005750 -0.006965 -0.006738 -0.013626 0.000133 0.013493 1.797475 1.630912 0.282014 0.177722 2.105802 0.397137 1.655710 -0.000073 19 H 6.296894 3.531864 23.170969 0.090450 1.187172 0.84805445E+01 0.84584811E+02 1.855766 1.701385 -1.160272 2.323103 0.995138 3.683406 10.436607 0.479761 1.280008 -0.707999 -0.031325 0.009833 -0.028971 0.043787 -0.000438 0.011944 0.003777 -0.005890 0.000563 -0.013957 0.002538 0.011419 1.941403 2.318071 -0.373106 0.605362 1.652974 -0.230436 1.853165 0.000022 20 H 7.177138 1.379345 23.235276 0.123902 1.057089 0.77410851E+01 0.74493799E+02 1.640845 1.572537 -0.897232 2.457796 0.998987 3.251998 8.674530 0.531321 1.197929 -0.729244 -0.016261 -0.025319 -0.019585 0.035903 -0.000273 0.014861 0.006500 -0.002997 -0.010093 -0.017801 0.002879 0.014922 1.650372 1.463479 0.111342 0.162181 1.976020 0.300542 1.511617 0.000168 21 H 12.504439 7.424542 15.575069 0.109705 0.978857 0.69198852E+01 0.66263463E+02 1.692545 1.585590 -1.034605 2.384811 0.997056 3.646707 10.463971 0.469479 1.362431 -0.690032 -0.011479 -0.006929 -0.034228 0.036760 -0.001895 0.005379 0.004045 0.017696 0.024692 -0.014161 0.001828 0.012333 1.750883 1.531707 -0.026208 0.151221 1.332306 0.034969 2.388636 0.000217 22 H 10.991056 7.853396 17.177590 0.095037 1.000366 0.72281590E+01 0.69838332E+02 1.704506 1.609860 -0.966078 2.408011 0.996854 3.698588 10.593246 0.471476 1.344559 -0.693656 -0.029831 0.004310 -0.009576 0.031626 -0.006726 0.003347 0.001618 0.023462 0.017057 -0.016632 0.004649 0.011984 1.743081 2.171501 -0.147497 0.179380 1.351381 -0.089967 1.706363 0.000080 23 H 13.756226 7.871952 19.971071 0.110443 1.082551 0.77801814E+01 0.75804680E+02 1.740140 1.630808 -0.836875 2.480339 0.999180 3.447594 9.596634 0.490402 1.281880 -0.709051 0.013406 0.004472 0.034177 0.036983 -0.001922 0.004727 0.005533 0.021743 0.023696 -0.016476 0.003990 0.012486 1.788033 1.594191 0.036058 0.095242 1.365837 0.132417 2.404073 -0.000021 24 H 5.830018 7.457531 18.373694 0.114652 1.011518 0.71209715E+01 0.67525787E+02 1.626245 1.530475 -0.901140 2.451490 0.998886 3.332590 9.003897 0.523638 1.233516 -0.719476 0.036016 -0.004666 0.011182 0.038000 -0.000381 0.006030 -0.000205 0.025239 0.014879 -0.015106 0.000987 0.014119 1.657828 2.232438 -0.049181 0.175201 1.249113 0.011120 1.491934 0.000262 25 H 8.301394 5.160685 8.820299 0.116080 1.065419 0.76085709E+01 0.74242672E+02 1.757406 1.636594 -1.141633 2.338261 0.996204 3.638064 10.370741 0.475494 1.320110 -0.698910 0.034783 -0.020818 0.004535 0.040789 -0.007567 -0.003437 0.001854 0.016071 0.008029 -0.012390 0.000969 0.011421 1.819391 2.288294 -0.319814 0.297919 1.514579 -0.056695 1.655300 -0.000063 26 H 7.587274 5.523562 6.621012 0.115719 1.110682 0.82871144E+01 0.81662979E+02 1.735900 1.658388 -1.036931 2.386118 0.997632 3.448677 9.514442 0.499441 1.244515 -0.717509 0.025671 -0.006210 -0.027484 0.038117 -0.006794 -0.003239 -0.001432 0.030565 0.017440 -0.019801 0.005048 0.014753 1.752791 1.687004 -0.118874 -0.299150 1.417744 0.120127 2.153624 0.000049 27 H 4.088162 6.766827 8.064053 0.110069 1.131880 0.85756114E+01 0.84917348E+02 1.740608 1.673696 -0.868026 2.462946 0.999040 3.395438 9.277595 0.504958 1.224953 -0.723025 -0.032558 0.010770 -0.003774 0.034500 -0.009495 0.000118 0.000295 0.020599 0.014137 -0.016369 0.004717 0.011652 1.740024 2.098072 -0.285303 0.127314 1.478366 0.028690 1.643633 0.000078 28 H 4.908951 6.630749 10.219612 0.106646 1.020275 0.72406258E+01 0.69830866E+02 1.710649 1.599326 -1.097206 2.351383 0.996902 3.634336 10.323175 0.479409 1.324735 -0.697812 -0.020893 0.009675 0.027607 0.035948 -0.006449 -0.002045 0.001447 0.014551 0.010645 -0.011523 0.002497 0.009026 1.769351 1.746438 -0.211733 -0.411180 1.444426 0.252628 2.117190 0.000136 29 H 7.079128 8.933779 12.462627 0.092624 1.202741 0.88130019E+01 0.88330456E+02 1.843389 1.716268 -1.042553 2.377131 0.997207 3.582511 10.019289 0.487575 1.253366 -0.715111 -0.034854 -0.008336 -0.029692 0.046539 0.005137 0.013967 -0.008383 0.002748 0.015348 -0.018397 0.001491 0.016906 1.896726 2.156520 0.257775 0.505437 1.744920 0.203158 1.788738 0.000165 30 H 3.299126 0.678333 12.398321 0.130575 1.010944 0.71930887E+01 0.69105044E+02 1.695091 1.592296 -1.070374 2.383795 0.997416 3.444571 9.694895 0.482334 1.321793 -0.699748 -0.008310 0.022481 -0.025480 0.034981 0.004891 0.008890 -0.002557 -0.006585 0.011412 -0.012796 0.003505 0.009291 1.741097 1.486731 -0.097351 0.166073 2.057523 -0.436224 1.679036 0.000333 31 H 10.352235 9.867774 15.382149 0.117450 1.029704 0.75459736E+01 0.72890843E+02 1.668916 1.594730 -0.993437 2.408192 0.997858 3.447871 9.525219 0.501716 1.263835 -0.712274 0.025439 0.005171 0.018441 0.031843 0.003716 0.011215 -0.002076 -0.001892 -0.006547 -0.013355 0.002856 0.010499 1.679631 1.767157 0.135269 0.386255 1.629154 -0.018810 1.642580 0.000319 32 H 9.349638 7.828654 15.348709 0.090060 1.058381 0.72967209E+01 0.70689566E+02 1.775144 1.619848 -1.026222 2.385117 0.996914 3.694825 10.607506 0.468842 1.348504 -0.692930 0.011537 -0.032011 0.028460 0.044360 -0.000508 0.009771 -0.010237 -0.002369 0.003674 -0.013635 -0.001159 0.014794 1.869002 1.557775 -0.196220 0.277691 2.163636 -0.567643 1.885595 0.000221 33 H 3.924836 2.657660 12.652975 0.130598 0.908394 0.62647942E+01 0.58875519E+02 1.641175 1.531480 -1.272330 2.279905 0.995148 3.695513 10.716556 0.464227 1.403936 -0.680707 -0.027129 -0.004543 -0.018484 0.033140 0.003040 0.002951 -0.001499 -0.004498 -0.020252 -0.008163 0.001006 0.007157 1.691867 1.836376 0.091364 0.421723 1.551028 0.024721 1.688198 0.000383 34 H 4.848752 4.719460 12.812455 0.090937 0.995521 0.69920112E+01 0.67229406E+02 1.722060 1.600329 -1.129766 2.339092 0.995313 3.724193 10.761232 0.463768 1.373561 -0.687590 -0.020163 0.033201 -0.024418 0.045881 -0.003134 0.011234 -0.005622 -0.006860 -0.007604 -0.013779 0.000424 0.013356 1.795664 1.629526 -0.281373 0.177368 2.103266 -0.396258 1.654199 0.000049 35 H 7.417739 3.531864 15.413016 0.088461 1.192960 0.85275513E+01 0.85171752E+02 1.862041 1.706252 -1.165176 2.320256 0.995102 3.692009 10.468435 0.479007 1.280245 -0.707962 0.031731 0.010060 0.029187 0.044271 0.000244 0.011937 -0.003946 -0.006075 0.000961 -0.013967 0.002388 0.011579 1.948437 2.327645 0.375399 0.609471 1.657851 0.231902 1.859817 0.000157 36 H 6.537493 1.379345 15.348709 0.125300 1.052431 0.76978831E+01 0.73957591E+02 1.634072 1.566589 -0.890065 2.460859 0.999049 3.244730 8.641652 0.533242 1.195556 -0.729772 0.016102 -0.024719 0.019513 0.035371 0.000346 0.014778 -0.006475 -0.003451 -0.010452 -0.017852 0.003137 0.014715 1.643388 1.457982 -0.110300 0.160929 1.966583 -0.298104 1.505599 0.000344 37 H 6.345727 2.884458 2.713740 0.109986 0.977941 0.69124142E+01 0.66176883E+02 1.691844 1.585030 -1.035141 2.384978 0.997074 3.645014 10.459388 0.469411 1.362938 -0.689938 -0.011701 0.006733 -0.034518 0.037064 0.002116 0.005205 -0.004259 0.017737 0.022974 -0.014082 0.002181 0.011901 1.750122 1.531163 0.026220 0.151021 1.331922 -0.034907 2.387280 0.000094 38 H 4.832343 2.455604 4.316262 0.095127 0.998354 0.72106537E+01 0.69636233E+02 1.703419 1.608862 -0.971285 2.406385 0.996881 3.695480 10.586436 0.471141 1.346153 -0.693358 -0.030138 -0.004571 -0.009684 0.031984 0.006752 0.003022 -0.001345 0.023203 0.017395 -0.016520 0.004843 0.011676 1.741952 2.170045 0.147395 0.179317 1.350619 0.089915 1.705192 0.000028 39 H 7.597513 2.437048 7.109742 0.110388 1.081611 0.77735270E+01 0.75742329E+02 1.741265 1.631792 -0.846141 2.477526 0.999109 3.446930 9.602679 0.489376 1.284526 -0.708511 0.013582 -0.004281 0.034024 0.036884 0.002048 0.004260 -0.005468 0.021678 0.024702 -0.016558 0.004412 0.012146 1.789240 1.595287 -0.036092 0.095313 1.366611 -0.132506 2.405821 0.000056 40 H 9.194305 2.851469 5.512365 0.114768 1.010383 0.71088796E+01 0.67356851E+02 1.622201 1.526952 -0.887701 2.456760 0.999025 3.328997 8.979399 0.525587 1.229932 -0.720274 0.036256 0.004551 0.010978 0.038154 0.000527 0.006224 0.000151 0.025109 0.015405 -0.015133 0.000882 0.014251 1.653595 2.225799 0.048979 0.174476 1.246573 -0.011069 1.488413 0.000241 41 H 4.937104 5.148315 21.681628 0.116067 1.064197 0.75982230E+01 0.74113023E+02 1.755805 1.635305 -1.203270 2.310567 0.995603 3.635472 10.359771 0.475781 1.319826 -0.698980 0.034763 0.020676 0.004659 0.040715 0.007586 -0.003372 -0.001896 0.016171 0.008231 -0.012478 0.001065 0.011412 1.817634 2.285631 0.319233 0.297336 1.513371 0.056585 1.653899 -0.000153 42 H 13.745984 4.785438 19.482340 0.115311 1.112956 0.83060577E+01 0.81880803E+02 1.736631 1.658949 -1.031024 2.387842 0.997694 3.451712 9.518709 0.500054 1.242517 -0.717934 0.025955 0.006290 -0.027261 0.038163 0.006879 -0.003346 0.001488 0.030762 0.017769 -0.019991 0.005110 0.014881 1.753562 1.687740 0.119013 -0.299705 1.418147 -0.120324 2.154798 0.000048 43 H 10.246870 3.542173 20.925381 0.110150 1.131221 0.85700984E+01 0.84857121E+02 1.740721 1.673817 -0.872677 2.461426 0.999022 3.394572 9.277779 0.504594 1.225918 -0.722815 -0.032664 -0.011099 -0.004112 0.034743 0.009351 0.000090 -0.000310 0.020384 0.014690 -0.016285 0.004902 0.011384 1.740131 2.098166 0.285312 0.127348 1.478442 -0.028700 1.643785 -0.000040 44 H 11.067660 3.678252 23.080940 0.107503 1.019226 0.72346170E+01 0.69792880E+02 1.713086 1.601455 -1.107181 2.347475 0.996708 3.636750 10.348183 0.477601 1.329367 -0.696860 -0.020611 -0.009750 0.027061 0.035386 0.006562 -0.001909 -0.001383 0.014774 0.011297 -0.011788 0.002796 0.008992 1.771975 1.748960 0.212231 -0.412063 1.446312 -0.253206 2.120651 -0.000001 45 H 3.714835 1.375221 25.323956 0.091715 1.201366 0.88008430E+01 0.88162223E+02 1.840731 1.714155 -1.040405 2.377850 0.997152 3.580130 10.004093 0.488361 1.252008 -0.715434 -0.035523 0.008203 -0.030606 0.047601 -0.004944 0.013484 0.008679 0.002286 0.014475 -0.018126 0.001719 0.016407 1.893863 2.152884 -0.257008 0.503825 1.742716 -0.202540 1.785991 -0.000027 46 H 9.457840 9.630668 25.259649 0.129917 1.014614 0.72222172E+01 0.69429249E+02 1.696130 1.593070 -1.059122 2.387284 0.997538 3.449387 9.699786 0.483508 1.317743 -0.700545 -0.007938 -0.022716 -0.025253 0.034882 -0.004661 0.009002 0.002732 -0.006853 0.012055 -0.012913 0.003453 0.009460 1.742249 1.487384 0.097579 0.166315 2.059208 0.436973 1.680156 0.000191 47 H 4.193520 0.441225 2.520820 0.115970 1.032019 0.75664310E+01 0.73130867E+02 1.670749 1.596373 -0.996026 2.406533 0.997828 3.452378 9.537424 0.501750 1.263016 -0.712458 0.026122 -0.005372 0.019001 0.032746 -0.003629 0.010956 0.002215 -0.002053 -0.006417 -0.013153 0.002993 0.010161 1.681507 1.769151 -0.135621 0.386908 1.631073 0.018813 1.644297 0.000217 48 H 3.190926 2.480345 2.487381 0.089812 1.060153 0.73119123E+01 0.70871170E+02 1.776690 1.621193 -1.021797 2.386889 0.996946 3.698593 10.619725 0.468811 1.347937 -0.693027 0.011304 0.032408 0.028495 0.044610 0.000395 0.009984 0.010183 -0.001965 0.003708 -0.013802 -0.001021 0.014823 1.870690 1.559092 0.196358 0.277975 2.165798 0.568255 1.887181 0.000133 49 H 10.083548 7.651340 25.514303 0.130717 0.909513 0.62774357E+01 0.59060670E+02 1.646576 1.536118 -1.297068 2.269382 0.994745 3.707118 10.778061 0.461840 1.409607 -0.679600 -0.026696 0.004417 -0.018216 0.032619 -0.003050 0.003182 0.001541 -0.004438 -0.020150 -0.008301 0.001171 0.007131 1.697600 1.842971 -0.091760 0.424148 1.555881 -0.024794 1.693949 0.000306 50 H 11.007462 5.589540 25.673784 0.089845 0.996893 0.70033086E+01 0.67367736E+02 1.723941 1.601862 -1.133562 2.337583 0.995291 3.728322 10.776855 0.463425 1.373973 -0.687513 -0.020021 -0.033472 -0.024278 0.045942 0.003283 0.011141 0.005751 -0.006964 -0.006751 -0.013627 0.000134 0.013494 1.797737 1.631135 0.282060 0.177756 2.106138 0.397219 1.655939 -0.000075 51 H 10.782031 6.777136 2.551688 0.090400 1.187240 0.84811198E+01 0.84591797E+02 1.855824 1.701433 -1.160267 2.323088 0.995138 3.683537 10.436980 0.479759 1.279993 -0.708002 0.031315 -0.009840 0.028969 0.043780 -0.000440 0.011943 0.003779 -0.005896 0.000551 -0.013959 0.002544 0.011416 1.941468 2.318152 -0.373128 0.605387 1.653030 -0.230447 1.853221 0.000029 52 H 9.901787 8.929655 2.487381 0.123874 1.057179 0.77419142E+01 0.74503597E+02 1.640916 1.572602 -0.897354 2.457716 0.998986 3.252188 8.675076 0.531321 1.197900 -0.729250 0.016253 0.025315 0.019588 0.035899 -0.000275 0.014862 0.006499 -0.002996 -0.010098 -0.017802 0.002881 0.014921 1.650444 1.463540 0.111342 0.162190 1.976115 0.300557 1.511677 0.000176 53 H 4.574486 2.884458 10.147588 0.109683 0.978898 0.69202392E+01 0.66267628E+02 1.692584 1.585624 -1.034588 2.384808 0.997056 3.646804 10.464273 0.469478 1.362419 -0.690034 0.011479 0.006930 0.034226 0.036759 -0.001896 0.005378 0.004045 0.017701 0.024695 -0.014164 0.001832 0.012332 1.750925 1.531741 -0.026208 0.151224 1.332332 0.034970 2.388703 0.000220 54 H 6.087869 2.455604 8.545067 0.095020 1.000401 0.72284744E+01 0.69842039E+02 1.704535 1.609887 -0.966084 2.407999 0.996854 3.698658 10.593446 0.471477 1.344545 -0.693659 0.029830 -0.004308 0.009572 0.031623 -0.006727 0.003348 0.001619 0.023462 0.017060 -0.016633 0.004650 0.011983 1.743112 2.171541 -0.147499 0.179379 1.351400 -0.089967 1.706394 0.000081 55 H 3.322699 2.437048 5.751586 0.110457 1.082501 0.77797327E+01 0.75799207E+02 1.740088 1.630762 -0.836843 2.480364 0.999181 3.447492 9.596277 0.490409 1.281882 -0.709051 -0.013405 -0.004471 -0.034179 0.036985 -0.001922 0.004727 0.005533 0.021739 0.023698 -0.016474 0.003989 0.012486 1.787980 1.594145 0.036057 0.095240 1.365801 0.132412 2.403994 -0.000006 56 H 11.248907 2.851469 7.348963 0.114657 1.011496 0.71207614E+01 0.67523197E+02 1.626212 1.530445 -0.901064 2.451528 0.998887 3.332534 9.003662 0.523648 1.233504 -0.719479 -0.036016 0.004667 -0.011184 0.038001 -0.000383 0.006028 -0.000204 0.025241 0.014881 -0.015107 0.000990 0.014118 1.657794 2.232388 -0.049179 0.175200 1.249091 0.011119 1.491904 0.000269 57 H 8.777531 5.148315 16.902358 0.116092 1.065393 0.76083549E+01 0.74240150E+02 1.757389 1.636579 -1.141640 2.338263 0.996204 3.638031 10.370670 0.475492 1.320123 -0.698907 -0.034783 0.020818 -0.004539 0.040790 -0.007566 -0.003435 0.001853 0.016068 0.008030 -0.012389 0.000970 0.011418 1.819374 2.288269 -0.319808 0.297916 1.514566 -0.056695 1.655286 -0.000066 58 H 9.491651 4.785438 19.101645 0.115713 1.110738 0.82876527E+01 0.81669647E+02 1.735957 1.658440 -1.036969 2.386090 0.997632 3.448796 9.514864 0.499433 1.244513 -0.717509 -0.025670 0.006208 0.027481 0.038114 -0.006796 -0.003238 -0.001432 0.030566 0.017438 -0.019801 0.005048 0.014753 1.752849 1.687060 -0.118880 -0.299160 1.417785 0.120132 2.153702 0.000040 59 H 12.990763 3.542173 17.658604 0.110088 1.131871 0.85755501E+01 0.84916736E+02 1.740609 1.673697 -0.867995 2.462963 0.999040 3.395437 9.277644 0.504954 1.224963 -0.723022 0.032558 -0.010770 0.003773 0.034500 -0.009494 0.000118 0.000295 0.020598 0.014139 -0.016369 0.004718 0.011651 1.740024 2.098071 -0.285303 0.127312 1.478366 0.028691 1.643634 0.000075 60 H 12.169974 3.678251 15.503045 0.106669 1.020239 0.72403223E+01 0.69827324E+02 1.710621 1.599301 -1.097204 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0.12240932E+05 8.799615 7.338361 0.104097 2.053267 0.999452 27.920868 77.166128 0.640834 0.397089 -1.093929 0.063673 0.146531 0.008414 0.159988 -0.057018 0.002290 0.002637 0.110496 0.159666 -0.106074 0.051927 0.054147 9.836815 9.903227 2.053878 2.620178 11.955817 -0.959939 7.651400 0.022451 173 O 8.432519 7.168879 24.035251 -0.561139 37.802145 0.59477233E+03 0.14639062E+05 8.966764 7.574110 0.352839 2.163039 0.995501 27.858386 73.690648 0.688018 0.361696 -1.138774 -0.000484 -0.006503 -0.013304 0.014816 -0.025309 0.016051 0.003775 -0.024513 0.176272 -0.059566 -0.001695 0.061262 10.069469 9.392583 1.359473 -0.806294 6.630964 -0.033999 14.184861 0.042568 174 O 7.015778 6.585389 22.468741 -0.547287 34.415017 0.52285627E+03 0.12466630E+05 8.367655 7.044177 0.501018 2.203709 0.998663 27.523758 71.764176 0.721822 0.355885 -1.142878 0.017213 0.011796 0.005656 0.021620 0.014074 0.007332 -0.000233 0.016072 -0.192090 -0.064561 0.015994 0.048567 9.399517 13.999598 2.865463 -0.883526 6.515851 -0.483138 7.683101 0.040112 175 O 4.213442 6.406012 0.828270 -0.541481 41.169186 0.59103962E+03 0.14600356E+05 9.617780 7.637306 0.017926 2.056858 0.995741 27.966995 75.388043 0.669984 0.370079 -1.126372 -0.014728 -0.025362 -0.000198 0.029329 -0.029217 -0.032955 -0.032672 -0.006164 0.018932 -0.063386 0.025931 0.037455 11.306126 7.665386 1.214037 -1.946132 9.624336 -4.615679 16.628656 0.043375 176 O 2.845142 4.874095 1.548504 -0.594907 47.788233 0.71456637E+03 0.18530131E+05 10.604636 8.446528 -0.180022 1.967462 0.995587 29.681365 82.273761 0.630848 0.374408 -1.121855 0.024716 0.015951 0.006585 0.030144 -0.000047 -0.012191 0.011523 -0.002022 -0.210143 -0.072661 0.034693 0.037968 12.285627 15.876586 5.864562 2.161394 12.555901 1.346072 8.424393 0.044438 177 O 5.282118 7.168878 14.548735 -0.560693 37.782008 0.59438610E+03 0.14627207E+05 8.963697 7.572051 0.352932 2.163191 0.995601 27.849550 73.661807 0.688056 0.361734 -1.138742 0.000481 -0.006805 0.013914 0.015497 0.025451 0.016241 -0.003926 -0.023754 0.178075 -0.059870 -0.002038 0.061908 10.065577 9.387954 -1.358088 -0.807127 6.628510 0.034311 14.180266 0.042838 178 O 6.698858 6.585389 16.115245 -0.547759 34.418046 0.52290437E+03 0.12467837E+05 8.367076 7.043805 0.497196 2.202443 0.998686 27.528615 71.772756 0.721961 0.355814 -1.142955 -0.016927 0.011177 -0.004481 0.020773 -0.013117 0.006371 0.000847 0.015099 -0.192001 -0.064422 0.017053 0.047369 9.398676 13.998168 -2.865399 -0.883821 6.515105 0.482994 7.682755 0.040298 179 O 6.706774 6.406012 12.033059 -0.542432 41.197982 0.59152834E+03 0.14615323E+05 9.621934 7.640060 0.017813 2.056756 0.995710 27.977699 75.422240 0.669922 0.370040 -1.126411 0.013526 -0.025241 0.000300 0.028638 0.029436 -0.032441 0.032866 -0.005963 0.017570 -0.063291 0.026221 0.037069 11.311749 7.667779 -1.213981 -1.946774 9.627969 4.618494 16.639498 0.043536 180 O 8.075073 4.874095 11.312825 -0.593958 47.759393 0.71403148E+03 0.18512469E+05 10.600079 8.443101 -0.174054 1.969223 0.995498 29.670107 82.229415 0.631017 0.374385 -1.121892 -0.026843 0.017124 -0.007637 0.032743 -0.001319 -0.011800 -0.012001 -0.001545 -0.212148 -0.073353 0.035892 0.037462 12.280041 15.868549 -5.862616 2.161151 12.550231 -1.346401 8.421344 0.044575 181 O 8.646406 3.140121 1.687406 -0.561261 37.803722 0.59480694E+03 0.14640149E+05 8.967046 7.574359 0.352757 2.163001 0.995501 27.859039 73.693330 0.688002 0.361699 -1.138770 0.000549 0.006515 0.013317 0.014835 -0.025297 0.016013 0.003783 -0.024513 0.176319 -0.059555 -0.001710 0.061265 10.069804 9.392908 1.359488 -0.806536 6.631203 -0.034091 14.185301 0.042614 182 O 10.063147 3.723611 3.253916 -0.547312 34.413336 0.52282618E+03 0.12465748E+05 8.367458 7.044037 0.500827 2.203671 0.998662 27.522693 71.761198 0.721818 0.355891 -1.142871 -0.017213 -0.011782 -0.005685 0.021620 0.014078 0.007286 -0.000192 0.016115 -0.192044 -0.064538 0.015966 0.048572 9.399277 13.999199 2.865336 -0.883525 6.515717 -0.483132 7.682915 0.040191 183 O 12.865483 3.902988 24.894387 -0.541372 41.163938 0.59094383E+03 0.14597426E+05 9.617136 7.636804 0.017474 2.056774 0.995736 27.964394 75.380047 0.669989 0.370091 -1.126361 0.014714 0.025380 0.000287 0.029339 -0.029143 -0.032952 -0.032738 -0.006170 0.019023 -0.063375 0.025833 0.037543 11.305374 7.664858 1.213913 -1.946074 9.623839 -4.615421 16.627426 0.043385 184 O 14.233783 5.434905 24.174153 -0.595016 47.795220 0.71469083E+03 0.18534151E+05 10.605509 8.447184 -0.179776 1.967491 0.995590 29.684120 82.282944 0.630833 0.374401 -1.121861 -0.024790 -0.015959 -0.006525 0.030196 -0.000048 -0.012130 0.011443 -0.002106 -0.210097 -0.072617 0.034659 0.037958 12.286676 15.878022 5.865083 2.161674 12.556814 1.346238 8.425191 0.044373 185 O 11.796807 3.140122 11.173922 -0.560701 37.783664 0.59441675E+03 0.14628142E+05 8.963927 7.572220 0.353036 2.163208 0.995602 27.850319 73.664160 0.688052 0.361732 -1.138744 -0.000442 0.006794 -0.013932 0.015507 0.025462 0.016248 -0.003923 -0.023731 0.178028 -0.059868 -0.002027 0.061895 10.065865 9.388248 -1.358154 -0.807195 6.628651 0.034323 14.180696 0.042842 186 O 10.380067 3.723611 9.607412 -0.547739 34.417535 0.52289413E+03 0.12467515E+05 8.366948 7.043696 0.497386 2.202502 0.998686 27.528586 71.772142 0.721973 0.355810 -1.142960 0.016931 -0.011182 0.004426 0.020768 -0.013110 0.006394 0.000857 0.015075 -0.191954 -0.064410 0.017060 0.047350 9.398526 13.997965 -2.865369 -0.883751 6.514990 0.482965 7.682624 0.040310 187 O 10.372151 3.902988 13.689598 -0.542479 41.201730 0.59159415E+03 0.14617358E+05 9.622484 7.640471 0.017936 2.056761 0.995712 27.979280 75.427600 0.669905 0.370039 -1.126412 -0.013535 0.025231 -0.000273 0.028633 0.029471 -0.032448 0.032841 -0.005964 0.017518 -0.063303 0.026270 0.037033 11.312427 7.668218 -1.214052 -1.946863 9.628478 4.618772 16.640587 0.043538 188 O 9.003852 5.434905 14.409832 -0.593888 47.755091 0.71395503E+03 0.18510011E+05 10.599552 8.442706 -0.174235 1.969198 0.995496 29.668446 82.224034 0.631025 0.374390 -1.121887 0.026807 -0.017117 0.007630 0.032708 -0.001328 -0.011827 -0.012049 -0.001522 -0.212179 -0.073380 0.035914 0.037466 12.279404 15.867666 -5.862284 2.160936 12.549699 -1.346277 8.420848 0.044584 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.999166 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= 71378 The rms potential error without charges in kcal/mol is= 2.58674 The rms potential error with partial charges in kcal/mol is= 0.76592 The RRMSE value at monopole order= 0.29610 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.76194 The RRMSE value at monopole order with cloud penetration is= 0.29456 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43767 The RRMSE value at dipole order= 0.16920 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41937 The RRMSE value at dipole order with cloud penetration= 0.16212 ****************************************************** 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.